colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T19:01:50

DS_199ama4h9t7m_0

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2025-04-16T18:14:52

DS_199ama4h9t7m_0

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2025-04-16T21:22:14

DS_199ama4h9t7m_0

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2025-04-16T17:47:31

DS_199ama4h9t7m_0

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2025-04-16T16:54:34

DS_199ama4h9t7m_0

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2025-04-16T19:04:33

DS_199ama4h9t7m_0

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2025-04-16T18:01:59

DS_199ama4h9t7m_0

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2025-04-16T18:43:26

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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2025-04-16T21:14:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.174295

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[]

null

2.72382

0.288676

null

CO_8186628388888854440215813

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_747" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4944/MD_8860247456488710297584944.json

null

{"dihedrals": [111.0, 150.0, 287.0], "hash": "8860247456488710297584944087634423059010832032426092869263901999189266786827364146223482529253894258870368888133868062120196774968572084672305281557670425", "id": "MD_8860247456488710297584944"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4337655761852179970581268

4337655761852179970581268898278667409018944646439284492400097101923820844148670848886954629951896501573807777454803250183108720432067848282324026644403187

2025-04-16T15:42:26

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.26252

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[]

null

2.814874

0.270495

null

CO_2629972236050766538958977

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[ [ 1.93582817, 0.87726957, -0.76254227 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.13293083, 1.52787361, -0.42291892 ], [ 1.91741305, 0.10896621, -1.53061907 ], [ 0.84307654, 2.2667713, 0.87794046 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1949" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0069/MD_9000060133730876076640069.json

null

{"dihedrals": [207.0, 150.0, 299.0], "hash": "9000060133730876076640069075083974368254207434161926884681521365254800592437630534859717190511396001744069036936687139339756514071720524825896832634447854", "id": "MD_9000060133730876076640069"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4318263736186417589038780

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2025-04-16T17:50:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.229747

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[]

null

2.952416

0.27202

null

CO_7225422482784898033255203

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[ [ 1.94834657, 0.83118134, -0.7115468 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.142862, 1.49056514, -0.37993835 ], [ 1.94420473, 0.02046324, -1.43458059 ], [ 0.82903604, 2.32694854, 0.81213608 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1881" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2385/MD_8537305358611286168762385.json

null

{"dihedrals": [203.0, 150.0, 191.0], "hash": "8537305358611286168762385008982634115779123827563841428778028491952522874892066731403658311418190520490962547246250620965138905548302574223891543958147312", "id": "MD_8537305358611286168762385"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4324586027983721490523142

432458602798372149052314262331814392335072700800773249303886994867418555273120659716752324748934127649813952873766487754258804191529170996016569822463460

2025-04-16T16:28:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.176152

[ [ 0.00144408, 0.00245354, 0.00021344 ], [ -1.26033108, -0.30110486, -0.52121054 ], [ 0.00110066, 0.00056826, 0.00110939 ], [ -0.00418241, -0.00010595, 0.00097591 ], [ -0.07381278, 0.09131138, 0.15551362 ], [ 2.30572351, 1.639865...

[]

null

2.894829

0.278394

null

CO_5084297160388856801214298

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[ [ 1.99288093, 0.58422609, -0.1891382 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17656553, 1.30185044, 0.04718678 ], [ 2.05707521, -0.46779159, -0.44298352 ], [ 0.80478158, 2.63675843, 0.17047134 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1461" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4181/MD_1103069742231516639154181.json

null

{"dihedrals": [171.0, 150.0, 71.0], "hash": "11030697422315166391541816916658970106005393534724199152385378861243514626723649531159257525615357854064818710324659356037469906456459882485274509406411599", "id": "MD_1103069742231516639154181"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4346067525624017511786860

4346067525624017511786860040048156708599085812978404128404709623075359833585484027587054278227532987388256855683957403827063698510510792855181475992315072

2025-04-16T17:12:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.840662

[ [ 0.00219753, -0.00094066, -0.00032012 ], [ -1.468987, -0.87057853, -1.29084055 ], [ 0.00129541, -0.00124755, 0.00065029 ], [ -0.0007674, -0.0038559, 0.00019178 ], [ 0.3102038, 0.40181898, 0.60172266 ], [ 1.49795789, 2.0976027, ...

[]

null

2.822991

0.39592

null

CO_4227587820263904886529986

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.24996855, 1.76812632, 1.07856757 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.55713279, 2.27748051, 1.08223119 ], [ 0.61381739, 1.77782747, 1.95875751 ], [ 1.59521558, 1.25260653, -1.26397018 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_66" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2553/MD_3938961324781061374662553.json

null

{"dihedrals": [59.0, 150.0, 101.0], "hash": "3938961324781061374662553718143817488737045962136348784528251470327871385287843933437756876304542628325994644488982447384102719456069282735332271805114651", "id": "MD_3938961324781061374662553"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4349140317781158194044695

4349140317781158194044695100498952114575102111247495901558114478415816199601764384747393567563016163453015119769231901690113999277162288886855730165081043

2025-04-16T17:10:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156355

[ [ 0.00122301, 0.00128483, -0.00082414 ], [ -1.53311285, -0.12807752, -0.78958101 ], [ 0.00083476, 0.00004402, 0.00106178 ], [ -0.00230908, -0.0027508, -0.00192712 ], [ 0.11107757, -0.07015222, 0.28062365 ], [ 1.78192938, 1.75243...

[]

null

2.716762

0.289721

null

CO_7996323293552351210077481

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[ [ 1.68639854, 0.8247289, 0.84464237 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.92349992, 1.4818683, 0.90896198 ], [ 1.43296431, 0.00940164, 1.51804703 ], [ 1.11132748, 2.32472456, -0.962329 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_762" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9927/MD_1706782418132982028379927.json

null

{"dihedrals": [115.0, 150.0, 77.0], "hash": "1706782418132982028379927587062404258794291980844218660923395956324850447774634007009039968405880829658267370018959060551215005472161657649196017894574560", "id": "MD_1706782418132982028379927"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4362060474663017269703230

436206047466301726970323052292466168244403020362942357411546561100554991526270083050475237575915779303005533943226215692733094721577759791935048158993765

2025-04-16T16:29:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.145419

[ [ 0.0009266, 0.0019686, -0.00075522 ], [ -1.45383273, -0.05529429, -0.44060852 ], [ 0.00069237, -0.00048397, 0.00151151 ], [ -0.00156181, -0.00173802, -0.00359136 ], [ 0.04569005, -0.09165586, 0.17214077 ], [ 2.36124447, 1.54248...

[]

null

2.89131

0.281808

null

CO_1871013808423229280970835

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.82040024, 0.63836523, 0.56964323 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.03089391, 1.33551915, 0.69095418 ], [ 1.70104394, -0.3526185, 0.99947416 ], [ 0.96041159, 2.55824703, -0.60958301 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1002" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8600/MD_2379372167544036792798600.json

null

{"dihedrals": [135.0, 150.0, 17.0], "hash": "23793721675440367927986000532508866294591325396508035636604340438039001511294487559377182489314627588951929349316383471536770982452860736954388289580968", "id": "MD_2379372167544036792798600"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4372293336827621190741715

4372293336827621190741715437296274280790212268395004674174578921289814151582300405650617230035695968127852922504624571138426510550448916677837569232588615

2025-04-16T15:44:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.163589

[ [ 0.00087071, 0.00130525, -0.00062398 ], [ -1.50541376, -0.11589327, -0.7884651 ], [ 0.00056722, 0.00061088, 0.0011329 ], [ -0.0012716, -0.00168736, -0.00170033 ], [ 0.09688996, -0.07980411, 0.27512767 ], [ 2.12932032, 1.6467179...

[]

null

2.813224

0.286696

null

CO_8335953694308982879812585

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.68475094, 0.82348996, 0.84577846 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.92247565, 1.47929582, 0.90923759 ], [ 1.43041018, 0.00813215, 1.51859051 ], [ 1.11132748, 2.32472456, -0.962329 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_751" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0439/MD_8655631594677568194290439.json

null

{"dihedrals": [115.0, 150.0, 11.0], "hash": "8655631594677568194290439110000291933654380739576803761261253780425166981669195738333972637305632083868060080440203795182710073684683627489707835466786408", "id": "MD_8655631594677568194290439"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4402327529834230442168934

4402327529834230442168934522789834233609521069469470007678300877772977019623182004263925284248509220915652222635062173537835354559094942057710291700317190

2025-04-16T16:51:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.919839

[ [ 0.00210342, -0.00025, -0.00065539 ], [ -1.48388758, -0.79684845, -1.29056271 ], [ 0.00079483, -0.00045765, 0.00038141 ], [ -0.00120639, -0.00289042, 0.00005669 ], [ 0.30085892, 0.33899896, 0.58122092 ], [ 1.48644962, 2.1334675...

[]

null

2.800795

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null

CO_7346624866452137080261033

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

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0

[ 0, 0, 0 ]

[ "test_dih_beta150_142" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0976/MD_8668612127154941858210976.json

null

{"dihedrals": [63.0, 150.0, 257.0], "hash": "8668612127154941858210976502171789678808645554602464209180418233202966574258277969919710100904830591015874818010201892444416949231491943450933987207026007", "id": "MD_8668612127154941858210976"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4392621882530469174246700

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2025-04-16T20:11:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.141588

[ [ 0.00125616, 0.00227004, -0.00046964 ], [ -1.34619991, -0.11455538, -0.28271584 ], [ 0.00010008, -0.00050509, 0.00105818 ], [ -0.001714, -0.00115805, -0.00339462 ], [ -0.00335652, -0.02742066, 0.11202167 ], [ 2.4357169, 1.51478...

[]

null

2.921639

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null

CO_7126169049527103057379876

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1182" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2275/MD_1009063760666748837342275.json

null

{"dihedrals": [147.0, 150.0, 197.0], "hash": "10090637606667488373422756510866061581932355182533450452114424650067228575037899584090040697779535075670240236413877314223990527749280957659298127970626748", "id": "MD_1009063760666748837342275"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4407912249980156276525218

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2025-04-16T17:11:48

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.244769

[ [ 0.0010977, 0.00203972, 0.00120535 ], [ -1.62242579, -0.32986025, -0.1922146 ], [ 0.0008805, -0.00067878, -0.00122354 ], [ -0.00343866, -0.0012093, -0.00021737 ], [ -0.00674361, 0.00792534, -0.05446701 ], [ 2.15864329, 1.724240...

[]

null

2.819722

0.275175

null

CO_5655000832363913693686120

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[ [ 1.92282507, 0.91980646, -0.80559971 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.12370097, 1.5567539, -0.45442971 ], [ 1.88997415, 0.19264483, -1.61253712 ], [ 0.85940395, 2.20267609, 0.93937231 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1959" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5799/MD_9003525466557090358425799.json

null

{"dihedrals": [211.0, 150.0, 59.0], "hash": "9003525466557090358425799761846603595196411561718802181075012188608596280907165600253430205195384715015009773390139751885517748351258198499485552807898034", "id": "MD_9003525466557090358425799"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4407909976735375035756312

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2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159248

[ [ 0.00162436, 0.00055372, -0.00087968 ], [ -1.50831581, -0.36525553, -1.08469384 ], [ 0.00090631, 0.00027918, 0.00075671 ], [ -0.00215529, -0.00266365, -0.00086342 ], [ 0.19829226, 0.05379697, 0.38061467 ], [ 1.56118272, 1.93361...

[]

null

2.790936

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null

CO_9003965758086824422183916

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[ [ 1.49942777, 1.17800852, 1.06746745 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.76906774, 1.77421902, 1.08796318 ], [ 1.07634389, 0.67950872, 1.93576236 ], [ 1.32261697, 1.91064624, -1.23270013 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_496" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2007/MD_7452965697431651696402007.json

null

{"dihedrals": [91.0, 150.0, 281.0], "hash": "7452965697431651696402007646084063325243547625747894957375782455249766538518408768222961164026895563650022588745255967961752176546183345528713367070298430", "id": "MD_7452965697431651696402007"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4373598328882995146220104

4373598328882995146220104584967328753529832514297003424569822476835810223837290757068619811897217754115279138313162003747701788559268295753076068218923967

2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.234996

[ [ 0.00083619, 0.0020297, 0.0009843 ], [ -1.61415579, -0.35655926, -0.13724028 ], [ 0.00101291, -0.00009536, -0.00115216 ], [ -0.0032139, -0.00057046, -0.00054289 ], [ -0.00874758, 0.01874847, -0.06663764 ], [ 2.07859257, 1.73931...

[]

null

2.770452

0.274066

null

CO_4233634015685359494266191

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[ [ 1.90767425, 0.97048773, -0.84993518 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.11198643, 1.59560439, -0.48995276 ], [ 1.85892107, 0.29046594, -1.69641634 ], [ 0.87793872, 2.13497518, 0.99613234 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2012" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8571/MD_5848384641699187260608571.json

null

{"dihedrals": [215.0, 150.0, 77.0], "hash": "5848384641699187260608571370314546726440154023309845526297004842655307753986709546816544935181149142448021379492922437831205307262086747632802294896932404", "id": "MD_5848384641699187260608571"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4383726321019067861374916

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2025-04-16T16:31:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.146626

[ [ 0.00124996, 0.0026481, 0.00017081 ], [ -1.3853764, -0.11991327, -0.33435281 ], [ 0.00033241, -0.00048369, 0.00234735 ], [ -0.00322764, -0.00138547, -0.002798 ], [ 0.01190947, -0.02726996, 0.1223933 ], [ 2.14792151, 1.62950782,...

[]

null

2.803393

0.27371

null

CO_1101239737442247183258039

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[ [ 1.87360485, 0.59173469, 0.4299541 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.07489535, 1.30075434, 0.57591137 ], [ 1.81139106, -0.44790215, 0.73805518 ], [ 0.91106784, 2.61572001, -0.44582416 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1111" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5107/MD_5174902837595633912995107.json

null

{"dihedrals": [143.0, 150.0, 71.0], "hash": "5174902837595633912995107619547100624528757215714305971190138107116353970199231756541059122153363960901200479189679559300979459692038276214444296519845123", "id": "MD_5174902837595633912995107"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4387627775766556174630965

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2025-04-16T17:32:52

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.198113

[ [ 0.00095002, 0.00174166, 0.00125652 ], [ -1.61199127, -0.29653482, -0.22544785 ], [ 0.00143091, -0.00054678, -0.00035918 ], [ -0.00267717, -0.0012264, 0.00092616 ], [ 0.02959798, -0.03181766, -0.07380818 ], [ 2.55223382, 1.5560...

[]

null

3.004113

0.281738

null

CO_5102980372857607325873908

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.93583678, 0.87700758, -0.76233765 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.13273821, 1.52663016, -0.42111705 ], [ 1.91758236, 0.10831579, -1.5299802 ], [ 0.84307654, 2.2667713, 0.87794046 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1900" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1415/MD_4398294983017694243981415.json

null

{"dihedrals": [207.0, 150.0, 5.0], "hash": "4398294983017694243981415200427003029419463479121772996214041746726861603092811677662888220075655902547104560023884822864953083858977002683889213401235066", "id": "MD_4398294983017694243981415"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4391648759388360265291144

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2025-04-16T21:52:07

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.175633

[ [ 0.00104048, 0.00211155, 0.00091455 ], [ -1.46147697, -0.25962307, -0.48624275 ], [ 0.0012439, -0.00029294, 0.0005867 ], [ -0.00350469, -0.00097331, 0.00213795 ], [ 0.00339112, -0.02642161, 0.07432962 ], [ 2.66140094, 1.5094156...

[]

null

3.076206

0.285031

null

CO_4471611015192664324692430

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.98461443, 0.68551989, -0.48632968 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17066767, 1.3814353, -0.20115669 ], [ 2.02664029, -0.26509822, -1.00787731 ], [ 0.79693742, 2.52292988, 0.5118912 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1650" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0662/MD_4722967827863661582770662.json

null

{"dihedrals": [187.0, 150.0, 5.0], "hash": "472296782786366158277066246302615306016094821087316508201448529451650643141710143521965838749437481478294931154614857959550593564110193875287142374234634", "id": "MD_4722967827863661582770662"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4810375030603520275631305

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2025-04-16T18:33:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.729002

[ [ 0.0024123, -0.00160329, -0.0002299 ], [ -1.43071804, -0.95940738, -1.28465167 ], [ 0.00110085, -0.00101025, 0.00101242 ], [ 0.00010245, -0.00535681, 0.00104565 ], [ 0.30340095, 0.45857942, 0.61286882 ], [ 1.81733298, 1.9975452...

[]

null

2.978499

0.416594

null

CO_7630495297357683820805243

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

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0

[ 0, 0, 0 ]

[ "test_dih_beta150_2" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6733/MD_4240494313611457097836733.json

null

{"dihedrals": [55.0, 150.0, 17.0], "hash": "4240494313611457097836733829859520004505914853067559296156384919824470071351709631900113313771926210645763339130226638624738956157875461475462291833191767", "id": "MD_4240494313611457097836733"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4810198154896041234805734

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2025-04-16T21:51:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147617

[ [ 0.00106745, 0.00250054, 0.00091613 ], [ -1.28959815, -0.26832922, -0.53273009 ], [ 0.00108613, -0.00015621, 0.00165575 ], [ -0.00361343, -0.00003509, 0.00229199 ], [ -0.03991389, 0.02764332, 0.13672044 ], [ 2.69208199, 1.48660...

[]

null

3.092305

0.286609

null

CO_4755289690562705880321005

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[ [ 1.99479027, 0.60525847, -0.27470725 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17815807, 1.31971188, -0.02808218 ], [ 2.05756941, -0.42566961, -0.60454587 ], [ 0.79905585, 2.61660248, 0.2582757 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1500" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4283/MD_1118055844444311729204283.json

null

{"dihedrals": [175.0, 150.0, 5.0], "hash": "11180558444443117292042838637102429614410629669129558160860845015124387367573321032122280923034921507779820643267783866967185619282492674151211099697500704", "id": "MD_1118055844444311729204283"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4427853402763345241484979

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2025-04-16T15:44:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.202827

[ [ 0.00070165, 0.00205912, 0.00010371 ], [ -1.48549451, -0.15936968, -0.84207935 ], [ -0.00009701, 0.00180838, 0.00206141 ], [ -0.00297163, -0.00122789, -0.0000822 ], [ 0.11182418, -0.06300383, 0.27674702 ], [ 1.92781316, 1.69547...

[]

null

2.726782

0.28004

null

CO_5718067761945926181832808

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.65867762, 0.86791247, 0.88753783 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.90409739, 1.51033818, 0.93888569 ], [ 1.37933025, 0.0940528, 1.5987648 ], [ 1.14507164, 2.26439209, -1.0203805 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_725" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3985/MD_1319600391494906891163985.json

null

{"dihedrals": [111.0, 150.0, 155.0], "hash": "1319600391494906891163985951238524032927629292203604575398507260159269859511859876263022044990922847604674955824791646362092961604409469086935739376524103", "id": "MD_1319600391494906891163985"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4429019819463076148378581

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2025-04-16T21:23:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.197423

[ [ 0.00152018, 0.00205236, 0.00129461 ], [ -1.47171665, -0.25034179, -0.48624672 ], [ 0.00060625, -0.00119959, 0.00120313 ], [ -0.00362725, -0.00227174, 0.00213505 ], [ 0.00515028, -0.02078358, 0.06771588 ], [ 2.56485541, 1.50265...

[]

null

2.9936

0.269274

null

CO_1020148775513785405278038

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.9840376, 0.68652463, -0.48931712 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17016821, 1.38353436, -0.2070669 ], [ 2.0254719, -0.26359683, -1.01188887 ], [ 0.79693742, 2.52292988, 0.5118912 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1679" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2632/MD_3451395863274330917252632.json

null

{"dihedrals": [187.0, 150.0, 179.0], "hash": "3451395863274330917252632097331532427623777402469341005055143695914982356775578492281586104161637720785780635019449774115676223726503416581702154568189005", "id": "MD_3451395863274330917252632"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4429771654855682977213570

442977165485568297721357038729652780901925513898616084115263743414452973249119679274324091326241127219370968276407480802421049682270588323784583651460536

2025-04-16T17:12:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162094

[ [ 0.00123403, 0.00100434, -0.00085037 ], [ -1.51916655, -0.23202592, -0.95231131 ], [ 0.00110211, 0.00064412, 0.00082082 ], [ -0.00232982, -0.00221872, -0.00154897 ], [ 0.14989517, -0.01742879, 0.32545684 ], [ 1.65440779, 1.8335...

[]

null

2.740269

0.302802

null

CO_5174705507389631412923088

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[ [ 1.59653435, 0.98433571, 0.97364756 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.8505775, 1.61119147, 1.01194066 ], [ 1.25994761, 0.31423431, 1.76096445 ], [ 1.21483844, 2.13232098, -1.12159673 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_615" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2062/MD_3630175841785914387342062.json

null

{"dihedrals": [103.0, 150.0, 95.0], "hash": "363017584178591438734206204751060394702226310251481449592891294885740737587424878269901823123813264765552116003721614945051437582203310662308548530602397", "id": "MD_3630175841785914387342062"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4802937765501912378085287

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2025-04-16T15:43:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.259978

[ [ 0.00109241, 0.00202915, 0.00098503 ], [ -1.5625774, -0.2720134, -0.34811399 ], [ 0.00148305, -0.00033716, 0.00020973 ], [ -0.00364848, -0.00093043, 0.00088397 ], [ 0.00672546, 0.00272151, 0.00953003 ], [ 2.29593348, 1.63235319...

[]

null

2.873152

0.284734

null

CO_1110702064223605501130857

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.95983751, 0.79089085, -0.65946082 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.15209141, 1.46028314, -0.33853795 ], [ 1.96920879, -0.05752859, -1.33741988 ], [ 0.81735085, 2.38291463, 0.74227977 ], [ -0.51163241, 0.720663...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1820" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6490/MD_9878631449713085013516490.json

null

{"dihedrals": [199.0, 150.0, 125.0], "hash": "9878631449713085013516490853079050487288376195920140956372528396595638933310477919337681392668552291388874182103441714849127635171464715426466725057421922", "id": "MD_9878631449713085013516490"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4422403815850175139411722

4422403815850175139411722604381409593013634246109642899471517602706047103862301085058021749653816862217321776295944525435577362202572222682767869036419569

2025-04-16T16:07:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156253

[ [ 0.00104909, 0.00166832, -0.00045691 ], [ -1.46285463, -0.0525174, -0.44235421 ], [ 0.00014579, -0.00009777, 0.00113977 ], [ -0.00131593, -0.00213857, -0.00299607 ], [ 0.0459588, -0.08785941, 0.16983852 ], [ 2.28639408, 1.55421...

[]

null

2.842665

0.272087

null

CO_1048001431558218494951988

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.82073864, 0.63786888, 0.56859307 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.03141566, 1.33484552, 0.68954779 ], [ 1.70149986, -0.35326261, 0.9981112 ], [ 0.96041159, 2.55824703, -0.60958301 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1032" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4106/MD_6267024167565927824464106.json

null

{"dihedrals": [135.0, 150.0, 197.0], "hash": "6267024167565927824464106942200474703456334942009219230856537034977072494554315385191742999645698829526770946664600609169049123166050990972501987865231927", "id": "MD_6267024167565927824464106"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4810994151580013996067562

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2025-04-16T20:41:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156111

[ [ 0.00111952, 0.00181842, -0.00053664 ], [ -1.53026749, -0.11571139, -0.80593987 ], [ 0.00029716, 0.00053911, 0.00187555 ], [ -0.00247242, -0.00225779, -0.00139243 ], [ 0.11479517, -0.08391478, 0.28420404 ], [ 1.92195412, 1.7299...

[]

null

2.764964

0.291178

null

CO_6604798105713765855340692

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.68692428, 0.8215273, 0.84277796 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.92524651, 1.47648462, 0.90460203 ], [ 1.433637, 0.00561366, 1.51521323 ], [ 1.11132748, 2.32472456, -0.962329 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_756" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2660/MD_1081721893048511255502660.json

null

{"dihedrals": [115.0, 150.0, 41.0], "hash": "10817218930485112555026602885411539157144427865266746659099318142919414232371092912352713800198949473500813874111689108193203244609357592912568806343774684", "id": "MD_1081721893048511255502660"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4808490504847279438600660

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2025-04-16T21:17:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.190285

[ [ 0.00113562, 0.0027124, -0.00170438 ], [ -1.31165507, -0.29412064, -0.52081165 ], [ 0.0011863, 0.00114387, -0.00075602 ], [ -0.00479694, 0.00091374, -0.00251083 ], [ -0.06222673, 0.06463046, 0.15049826 ], [ 2.35557581, 1.628995...

[]

null

2.920234

0.27653

null

CO_1188211615437248819152790

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[ [ 1.99462655, 0.60219401, -0.26380534 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17804058, 1.31507045, -0.01156535 ], [ 2.05821585, -0.43063562, -0.58753211 ], [ 0.79905585, 2.61660248, 0.2582757 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1508" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6502/MD_6512411405888891842606502.json

null

{"dihedrals": [175.0, 150.0, 53.0], "hash": "6512411405888891842606502506713406554197687780602466156830841717984511319991096512220795701294411166341206384937087654158055294591891395489081765490793781", "id": "MD_6512411405888891842606502"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4838795033907488725008806

483879503390748872500880659955926520934949021474572238206491883299871764161337893007198603072194645511458581057730703029816261419077431994502956317128494

2025-04-16T16:50:24

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.14478

[ [ 0.00155766, 0.00288645, 0.00030993 ], [ -1.24575392, -0.2259869, -0.30149702 ], [ 0.00034639, -0.00052074, 0.00188074 ], [ -0.00367436, -0.00017841, -0.00200298 ], [ -0.05248175, 0.06538081, 0.10166281 ], [ 2.25502652, 1.61662...

[]

null

2.857099

0.27215

null

CO_1125501462881340423766031

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[ [ 1.94280879, 0.55455325, 0.18604295 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.13252669, 1.27502611, 0.37160151 ], [ 1.95819114, -0.52647131, 0.27527388 ], [ 0.85196078, 2.65961517, -0.18567144 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1262" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5572/MD_1264513098101392787935572.json

null

{"dihedrals": [155.0, 150.0, 77.0], "hash": "12645130981013927879355729927470024493936336068633603322113439714073309481041523160864520837916443730391242098558765054954573384676204588676849328152794708", "id": "MD_1264513098101392787935572"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4824718512583254922675832

4824718512583254922675832391310437299359953110763554746308679367639389440118867322282596510338766214268973241504093087680048597542542913190281114617177548

2025-04-16T21:30:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.137735

[ [ 0.00018344, -0.00192375, 0.00213952 ], [ -1.48973494, -0.51450601, -1.18507292 ], [ 0.00147216, 0.00009916, 0.00073169 ], [ -0.00066338, -0.00570986, -0.00184332 ], [ 0.23924351, 0.14910717, 0.46015179 ], [ 1.54995406, 2.01639...

[]

null

2.824438

0.334403

null

CO_2114053005195409365888470

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.40095112, 1.39640187, 1.11455311 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.68520095, 1.96090698, 1.12348971 ], [ 0.89383391, 1.08705267, 2.02453694 ], [ 1.42995262, 1.6693886, -1.29078346 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_319" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3051/MD_5258105950802493531203051.json

null

{"dihedrals": [79.0, 150.0, 119.0], "hash": "525810595080249353120305113323168366410817467903329048643933944690698577780754848883477099323470420238012444705707612710898050923614114484771073540113597", "id": "MD_5258105950802493531203051"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4827939095525703217339067

4827939095525703217339067894609368001293211281456030155316016092555861993220903666738642371582763658460661085785462047971125896081647200534467432401145143

2025-04-16T17:31:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158889

[ [ 0.00160113, 0.000968, -0.0010713 ], [ -1.50699278, -0.35719897, -1.09721234 ], [ 0.0007593, 0.00064644, 0.00077131 ], [ -0.00230545, -0.00200347, -0.00073243 ], [ 0.19462874, 0.04798339, 0.39279007 ], [ 1.71205756, 1.92449241,...

[]

null

2.815466

0.307648

null

CO_2576185064857894109207236

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.49849462, 1.17517576, 1.06798237 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.76854956, 1.77034978, 1.08805889 ], [ 1.07528614, 0.67420982, 1.93434567 ], [ 1.32261697, 1.91064624, -1.23270013 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_455" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9403/MD_3779370406499397701799403.json

null

{"dihedrals": [91.0, 150.0, 35.0], "hash": "3779370406499397701799403211676354917257240759057942484349232525229978584257625758310950613716964483011102196970772287407223153959856056361774981393389569", "id": "MD_3779370406499397701799403"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4865167834582183145032324

4865167834582183145032324697375294465077904002713807197226958613007698059914199491042199145610521127124826691025802288010771459061189337752591964044700528

2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.231301

[ [ 0.00121199, 0.00237564, 0.00044632 ], [ -1.38409058, -0.25211502, -0.51666517 ], [ 0.00076178, 0.00004728, 0.00078521 ], [ -0.0034824, -0.00067437, 0.00118912 ], [ -0.02596313, 0.02406494, 0.11446691 ], [ 2.45541424, 1.5525366...

[]

null

2.938773

0.275277

null

CO_3006034493182081350425472

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.9900317, 0.65547606, -0.42036072 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17523721, 1.35777041, -0.14712271 ], [ 2.04072109, -0.32394405, -0.88408019 ], [ 0.79512419, 2.55954922, 0.42940249 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1624" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3671/MD_5386931331707187172983671.json

null

{"dihedrals": [183.0, 150.0, 149.0], "hash": "5386931331707187172983671119113877686198629625135471668919349518837760901183156247210979225334656950875823705387714480281607740602866287843715234360924504", "id": "MD_5386931331707187172983671"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4865444555338101130644651

486544455533810113064465132176936153469730654818836735763730670790416752207376424253238137675695716963516856021940555704983182877041032260041089135684591

2025-04-16T16:55:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.242363

[ [ 0.00111369, 0.00149425, 0.00129482 ], [ -1.61436857, -0.35033342, -0.13525457 ], [ 0.00116279, -0.00081693, -0.00012885 ], [ -0.00283245, -0.00136625, 0.00019119 ], [ -0.00273832, 0.02764129, -0.07478465 ], [ 2.09770732, 1.706...

[]

null

2.765377

0.272203

null

CO_2205070867770873399827622

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.9065355, 0.97443556, -0.85300116 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.11019167, 1.60190302, -0.49485665 ], [ 1.85696737, 0.29660602, -1.70120005 ], [ 0.87793872, 2.13497518, 0.99613234 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2046" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4497/MD_6957722191357366100134497.json

null

{"dihedrals": [215.0, 150.0, 281.0], "hash": "6957722191357366100134497709607791736951940652958024112926615769459612463302800210690307937083592433967619667300667021288276976197851492402105227023654469", "id": "MD_6957722191357366100134497"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4864962288137039566672117

4864962288137039566672117245072095706685462186542663822207434216187085774422536005112400833251175821048497859477505362059916466841353624474146398502406230

2025-04-16T18:44:20

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.132261

[ [ 0.00305934, -0.00139593, -0.00169314 ], [ -1.52244368, -0.44520703, -1.15697144 ], [ 0.00282598, -0.00270555, 0.0001871 ], [ -0.00078419, -0.00597602, -0.00167897 ], [ 0.22093118, 0.13607947, 0.44544189 ], [ 1.49378987, 2.0020...

[]

null

2.805924

0.321645

null

CO_3862721576983887310958159

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.42717809, 1.33306917, 1.10727986 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.70230547, 1.91800302, 1.12117805 ], [ 0.94408587, 0.96258564, 2.00723935 ], [ 1.39451552, 1.75134549, -1.27751951 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_394" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2880/MD_1125679226666563749512880.json

null

{"dihedrals": [83.0, 150.0, 269.0], "hash": "11256792266665637495128804227346354795228210540941877051658370765689715705247768565597374506782480389150813321417389123102509742957521434605962277325775789", "id": "MD_1125679226666563749512880"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4843047518132897551094453

4843047518132897551094453063924858933040619046105074055028167945380158470738752471480682341865761140201612536263735854259218327056265701571947288973085043

2025-04-16T18:52:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.184216

[ [ 0.0010784, 0.00139698, -0.00056409 ], [ -1.50083501, -0.11221239, -0.77882611 ], [ 0.00018322, 0.00013815, 0.00115282 ], [ -0.00136148, -0.00246605, -0.00097977 ], [ 0.09236861, -0.07572152, 0.26912624 ], [ 2.06227427, 1.63388...

[]

null

2.753872

0.274702

null

CO_2957419490426477001719243

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.68455066, 0.82385864, 0.84613633 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.92228347, 1.47964776, 0.90983547 ], [ 1.43016451, 0.00858014, 1.51908953 ], [ 1.11132748, 2.32472456, -0.962329 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_779" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2642/MD_7569507743491102006322642.json

null

{"dihedrals": [115.0, 150.0, 179.0], "hash": "7569507743491102006322642953246111416188260871551822807375582451113082983549957809866391175555524006466272901557635364853553236481774293753121651343845329", "id": "MD_7569507743491102006322642"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4850815272472825036179217

4850815272472825036179217818100489515519070673386752935976418436817083734829031146907224964007648879295623691736362705450834103431367808399010356276814753

2025-04-16T18:08:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.149317

[ [ 0.00132669, 0.00139864, -0.00080062 ], [ -1.53617494, -0.18623332, -0.92052136 ], [ 0.00115046, 0.00089225, 0.00086302 ], [ -0.00253665, -0.00229522, -0.00187027 ], [ 0.14569459, -0.04788041, 0.32283528 ], [ 1.73288599, 1.8373...

[]

null

2.766153

0.304533

null

CO_3669908489430958632161715

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.62686777, 0.92535843, 0.93392668 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.87583233, 1.56162537, 0.97911251 ], [ 1.31726554, 0.20369379, 1.68576533 ], [ 1.17963142, 2.20015324, -1.0735561 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_689" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8876/MD_5551056093544318052148876.json

null

{"dihedrals": [107.0, 150.0, 239.0], "hash": "5551056093544318052148876696837021508773438301880394142745932382292459087979366871537931701875070397790332878361471658025244862825591450795251627566925304", "id": "MD_5551056093544318052148876"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4892396886654535743091756

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2025-04-16T15:45:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157749

[ [ 0.00151289, 0.00294154, 0.00016778 ], [ -1.19097297, -0.25546335, -0.32631574 ], [ 0.00077164, -0.00036814, 0.00177035 ], [ -0.00335409, 0.0005069, -0.00170849 ], [ -0.07901176, 0.10055264, 0.10616259 ], [ 2.30373594, 1.585229...

[]

null

2.870597

0.283309

null

CO_1113531603778502286961712

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.96193561, 0.55314657, 0.09353284 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.14894654, 1.27518828, 0.29209183 ], [ 1.9986799, -0.530711, 0.09741586 ], [ 0.836628, 2.66265016, -0.09676505 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1317" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6221/MD_7199158212928737887896221.json

null

{"dihedrals": [159.0, 150.0, 107.0], "hash": "7199158212928737887896221078790180175718527019165055615073547565471588558110783370924269866829804701997438424236701555943654302535373930148620485397251326", "id": "MD_7199158212928737887896221"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4892409475059703022867837

4892409475059703022867837787781712418632269141335279660442157747905138117329134316822723995876679690847802875111246687649731938361263255820119281701198315

2025-04-16T16:29:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.065673

[ [ 0.00184678, 0.00015878, -0.00062356 ], [ -1.49545693, -0.65001436, -1.25398703 ], [ 0.00074502, -0.00001088, -0.00031448 ], [ -0.00146079, -0.00228781, -0.00012478 ], [ 0.2672207, 0.23665346, 0.51824191 ], [ 1.6112158, 2.08544...

[]

null

2.835722

0.345241

null

CO_8983574714360613218958114

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.33805041, 1.54078265, 1.11849781 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.63214104, 2.08244484, 1.12312318 ], [ 0.77755881, 1.35404647, 2.02982667 ], [ 1.49894007, 1.50285628, -1.29869708 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_235" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9219/MD_8090105572894982087229219.json

null

{"dihedrals": [71.0, 150.0, 215.0], "hash": "8090105572894982087229219244087535203221225107718369724480308695763778486803079289117111720742505174439543155332405663878261094387307010300453488896718576", "id": "MD_8090105572894982087229219"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4891492193408944764576770

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2025-04-16T18:30:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.210741

[ [ 0.00075571, 0.00263294, 0.00092066 ], [ -1.56732002, -0.4139142, 0.03191892 ], [ 0.00103987, 0.00122733, -0.00050836 ], [ -0.00338391, 0.00143781, -0.000707 ], [ -0.01440902, 0.03239875, -0.12299135 ], [ 2.03629889, 1.81870699...

[]

null

2.75361

0.277258

null

CO_3892296141001571804209281

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.82545877, 1.21739701, -1.00304748 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.04452927, 1.7952376, -0.61871202 ], [ 1.6967147, 0.76074846, -1.98122276 ], [ 0.97219366, 1.83494037, 1.17129257 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2236" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5843/MD_1333698781509268082905843.json

null

{"dihedrals": [231.0, 150.0, 221.0], "hash": "13336987815092680829058434150429121346347678497285157724502737631797197796585162655180147217561694047930652494605493983651869395802735203659190602741484042", "id": "MD_1333698781509268082905843"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4898467396743819186207605

4898467396743819186207605541008637549819833533506909453856230522630508442624625496406337223106694804447027346666121951995808170041454614466955503846559850

2025-04-16T17:31:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.830556

[ [ 0.00233518, -0.00056116, -0.00061651 ], [ -1.47052569, -0.86935211, -1.30108047 ], [ 0.00055586, -0.00083867, 0.00089141 ], [ -0.00111435, -0.00334752, 0.00054147 ], [ 0.31340774, 0.39647241, 0.60477203 ], [ 1.49742961, 2.1245...

[]

null

2.841216

0.394322

null

CO_7285739807643869655250738

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.2508574, 1.76505461, 1.07962707 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.55877045, 2.27236428, 1.08360185 ], [ 0.6155052, 1.77259406, 1.96023334 ], [ 1.59521558, 1.25260653, -1.26397018 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_61" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4985/MD_3682709584908069606504985.json

null

{"dihedrals": [59.0, 150.0, 71.0], "hash": "3682709584908069606504985498887803807926456686296056229822582506961086501716089393315891749710492375676548311697379728436444479230412389458828439901072359", "id": "MD_3682709584908069606504985"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4869950010000401581247076

4869950010000401581247076563944099297786464551238863054021075788521661487601934490528332337489477985059769454096702435733285638519036019366920060254090706

2025-04-16T21:52:07

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.245809

[ [ 0.00130277, 0.00200039, 0.00137681 ], [ -1.58774917, -0.29666168, -0.36623487 ], [ 0.00140823, -0.00098435, 0.00041225 ], [ -0.00364552, -0.00169678, 0.00127968 ], [ -0.0086449, 0.01392006, 0.01345802 ], [ 2.20562145, 1.688566...

[]

null

2.849628

0.275949

null

CO_8817550408421841634268182

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.95951962, 0.79071749, -0.66002291 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.15168974, 1.46143287, -0.3412479 ], [ 1.96859036, -0.05864188, -1.33685115 ], [ 0.81735085, 2.38291463, 0.74227977 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1843" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1792/MD_6733455717933641922031792.json

null

{"dihedrals": [199.0, 150.0, 263.0], "hash": "6733455717933641922031792258751690369256110176997848524623024423922250625863283087914333458967876076985716275650464019623295728216450049298725840525693856", "id": "MD_6733455717933641922031792"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4878398898181286476088044

4878398898181286476088044584950904928210012976469045009814464503856282530937032666620070379007871605443895858420042388808000403467718129305053463058449583

2025-04-16T18:12:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.182711

[ [ 0.00106239, 0.00216323, 0.00106349 ], [ -1.51002472, -0.26114233, -0.44395438 ], [ 0.00134356, -0.00069471, 0.00023237 ], [ -0.00314026, -0.0011132, 0.00186877 ], [ 0.01425604, -0.03655878, 0.04337424 ], [ 2.64539037, 1.516977...

[]

null

3.06616

0.283923

null

CO_4464096236002379626646270

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.97759613, 0.71788155, -0.54767682 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.16520352, 1.40612395, -0.25057516 ], [ 2.00947718, -0.20133532, -1.12402305 ], [ 0.80126235, 2.48114459, 0.59179074 ], [ -0.51163241, 0.720663...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1700" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8688/MD_1392108241179740765658688.json

null

{"dihedrals": [191.0, 150.0, 5.0], "hash": "1392108241179740765658688246474207280527824974990064365873985999554443896090417063448860586374481752405646542848359304334320638515745337228226122799995364", "id": "MD_1392108241179740765658688"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4878729818360949245171937

4878729818360949245171937549566134570838861183098730224522773707498010410028355983075035311777616048113146272285871782213654538491339168649794736423203354

2025-04-16T21:43:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.227611

[ [ 0.00090593, 0.00188078, 0.00106359 ], [ -1.60643208, -0.36938537, -0.09216411 ], [ 0.0009411, 0.0000125, -0.00106911 ], [ -0.00314717, -0.00056022, -0.00052498 ], [ -0.01231402, 0.02406858, -0.08135676 ], [ 2.04687831, 1.75990...

[]

null

2.75399

0.273707

null

CO_7562533200945250918269233

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.89015431, 1.02632852, -0.89315594 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.09783113, 1.64002952, -0.52590623 ], [ 1.82380795, 0.39749419, -1.77731343 ], [ 0.89859054, 2.0639984, 1.04794402 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2061" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9845/MD_1192261408979945864959845.json

null

{"dihedrals": [219.0, 150.0, 71.0], "hash": "11922614089799458649598450043196630259578865723048602678494188013782704590219508835003021280159350489657493524960898135646067246809512882647150548075784712", "id": "MD_1192261408979945864959845"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4881973877102060875207428

4881973877102060875207428319473034316186113723221916321100270077755003877414222920150758740776722757598767290298891085768713734018398212708820129933131136

2025-04-16T16:09:32

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.045765

[ [ 0.00313527, -0.00162819, -0.00109281 ], [ -1.51093516, -0.62911661, -1.25270981 ], [ 0.0025266, -0.00232235, 0.00080852 ], [ -0.00060718, -0.00615617, -0.0006679 ], [ 0.26913887, 0.2521053, 0.52726495 ], [ 1.47265044, 2.097456...

[]

null

2.820781

0.354203

null

CO_2474611274598915904079296

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C12H12N2O

A12B12C2D

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1315/MD_1234302845257936723181315.json

null

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PO_4889256187971257127788909

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2025-04-16T21:51:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.002265

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[]

null

2.830693

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null

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[ true, true, true ]

C12H12N2O

A12B12C2D

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data/MD/5202/MD_1086845055867124744315202.json

data/MD/6030/MD_7865085310728228611886030.json

null

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