| bond_length_angstrom,bond_length_delta,gaussian_shielding_c_ppm,magnet_shielding_c_ppm,delta_c_ppm,gaussian_shielding_o_ppm,magnet_shielding_o_ppm,delta_o_ppm | |
| 0.7000000476837158,0.0,100.323,-98.84709167480469,-199.17009167480467,118.92,0.0,-118.92 | |
| 0.7100000381469727,0.0,100.6646,-101.11131286621094,-201.77591286621094,119.3498,0.0,-119.3498 | |
| 0.7200000286102295,0.0,100.7627,-106.29923248291016,-207.06193248291015,119.4879,0.0,-119.4879 | |
| 0.7300000190734863,0.0,100.6302,-110.37581634521484,-211.00601634521485,119.3424,0.0,-119.3424 | |
| 0.7400000095367432,0.0,100.2785,-105.22541809082031,-205.50391809082032,118.9203,0.0,-118.9203 | |
| 0.75,0.0,99.7179,-82.99818420410156,-182.71608420410155,118.2274,0.0,-118.2274 | |
| 0.7599999904632568,0.0,98.9574,-58.89897537231445,-157.85637537231446,117.2682,0.0,-117.2682 | |
| 0.7699999809265137,0.0,98.0051,-41.90826416015625,-139.91336416015625,116.0464,0.0,-116.0464 | |
| 0.7799999713897705,0.0,96.8686,-30.977083206176758,-127.84568320617676,114.5651,0.0,-114.5651 | |
| 0.7900000214576721,0.0,95.5546,-24.81533432006836,-120.36993432006835,112.8267,0.0,-112.8267 | |
| 0.800000011920929,0.0,94.0699,-20.98507308959961,-115.05497308959961,110.8334,0.0,-110.8334 | |
| 0.8100000023841858,0.0,92.4205,-17.495792388916016,-109.91629238891602,108.5869,0.0,-108.5869 | |
| 0.8199999928474426,0.0,90.6124,-13.717061042785645,-104.32946104278564,106.089,0.0,-106.089 | |
| 0.8299999833106995,0.0,88.6517,-10.725614547729492,-99.3773145477295,103.3413,0.0,-103.3413 | |
| 0.8400000333786011,0.0,86.5441,-9.816015243530273,-96.36011524353027,100.3454,0.0,-100.3454 | |
| 0.8500000238418579,0.0,84.2955,-10.453042030334473,-94.74854203033448,97.103,0.0,-97.103 | |
| 0.8600000143051147,0.0,81.9118,-11.056601524353027,-92.96840152435303,93.6158,0.0,-93.6158 | |
| 0.8700000047683716,0.0,79.3986,-10.437362670898438,-89.83596267089844,89.8856,0.0,-89.8856 | |
| 0.8799999952316284,0.0,76.7615,-8.59598159790039,-85.35748159790039,85.9141,0.0,-85.9141 | |
| 0.8899999856948853,0.0,74.0062,-6.2477288246154785,-80.25392882461549,81.7031,0.0,-81.7031 | |
| 0.8999999761581421,0.0,71.1378,-3.5964534282684326,-74.73425342826843,77.2543,0.0,-77.2543 | |
| 0.9099999666213989,0.0,68.1616,-0.3521101176738739,-68.51371011767388,72.5691,0.0,-72.5691 | |
| 0.9199999570846558,0.0,65.0822,3.5139496326446533,-61.56825036735535,67.649,0.0,-67.649 | |
| 0.9300000071525574,0.0,61.9043,7.585774898529053,-54.31852510147095,62.495,0.0,-62.495 | |
| 0.9399999976158142,0.0,58.632,11.563019752502441,-47.06898024749756,57.1079,0.0,-57.1079 | |
| 0.949999988079071,0.0,55.269,15.541687965393066,-39.72731203460693,51.4883,0.0,-51.4883 | |
| 0.9599999785423279,0.0,51.8188,19.621856689453125,-32.19694331054688,45.6364,0.0,-45.6364 | |
| 0.9700000286102295,0.0,48.2845,23.571359634399414,-24.713140365600587,39.552,0.0,-39.552 | |
| 0.9800000190734863,0.0,44.6688,26.864168167114258,-17.80463183288574,33.2348,0.0,-33.2348 | |
| 0.9900000095367432,0.0,40.9739,29.0251407623291,-11.948759237670899,26.6838,0.0,-26.6838 | |
| 1.0,0.0,37.2017,30.12110710144043,-7.080592898559573,19.8976,0.0,-19.8976 | |
| 1.0099999904632568,0.0,33.3541,30.643943786621094,-2.7101562133789088,12.8748,0.0,-12.8748 | |
| 1.0199999809265137,0.0,29.4321,30.884471893310547,1.4523718933105485,5.6134,0.0,-5.6134 | |
| 1.0299999713897705,0.0,25.437,30.741764068603516,5.3047640686035145,-1.8888,0.0,1.8888 | |
| 1.0399999618530273,0.0,21.3696,30.09064292907715,8.72104292907715,-9.6345,0.0,9.6345 | |
| 1.0499999523162842,0.0,17.2304,29.05397605895996,11.823576058959961,-17.6265,0.0,17.6265 | |
| 1.0600000619888306,0.0,13.0196,27.87270736694336,14.853107366943359,-25.8681,0.0,25.8681 | |
| 1.0699999332427979,0.0,8.7375,26.578834533691406,17.841334533691406,-34.3628,0.0,34.3628 | |
| 1.0799999237060547,0.0,4.384,24.647645950317383,20.263645950317382,-43.1141,0.0,43.1141 | |
| 1.0899999141693115,0.0,-0.0411,21.391674041748047,21.432774041748047,-52.1261,0.0,52.1261 | |
| 1.0999999046325684,0.0,-4.5382,16.754995346069336,21.293195346069336,-61.403,0.0,61.403 | |
| 1.1100000143051147,0.0,-9.1078,11.06360149383545,20.171401493835447,-70.9492,0.0,70.9492 | |
| 1.1200000047683716,0.0,-13.7508,4.679224491119385,18.430024491119383,-80.7696,0.0,80.7696 | |
| 1.1299999952316284,0.0,-18.4679,-2.118180990219116,16.349719009780884,-90.8691,0.0,90.8691 | |
| 1.1399999856948853,0.0,-23.2601,-9.029415130615234,14.230684869384767,-101.253,0.0,101.253 | |
| 1.149999976158142,0.0,-28.1288,-15.528891563415527,12.599908436584471,-111.9268,0.0,111.9268 | |
| 1.159999966621399,0.0,-33.0753,-21.46068000793457,11.614619992065428,-122.8962,0.0,122.8962 | |
| 1.1700000762939453,0.0,-38.101,-27.291627883911133,10.809372116088866,-134.1672,0.0,134.1672 | |
| 1.1800000667572021,0.0,-43.2076,-33.76377868652344,9.443821313476562,-145.746,0.0,145.746 | |
| 1.190000057220459,0.0,-48.3971,-41.44232940673828,6.9547705932617205,-157.6393,0.0,157.6393 | |
| 1.2000000476837158,0.0,-53.6713,-50.427207946777344,3.2440920532226585,-169.8537,0.0,169.8537 | |
| 1.2100000381469727,0.0,-59.0325,-60.3585205078125,-1.3260205078125011,-182.3964,0.0,182.3964 | |
| 1.2200000286102295,0.0,-64.4831,-71.33944702148438,-6.856347021484382,-195.2749,0.0,195.2749 | |
| 1.2300000190734863,0.0,-70.0258,-83.5546875,-13.528887499999996,-208.4969,0.0,208.4969 | |
| 1.2400000095367432,0.0,-75.6632,-96.37044525146484,-20.70724525146484,-222.0705,0.0,222.0705 | |
| 1.25,0.0,-81.3984,-109.45909118652344,-28.060691186523442,-236.0042,0.0,236.0042 | |
| 1.2599999904632568,0.0,-87.2346,-123.06512451171875,-35.83052451171875,-250.3065,0.0,250.3065 | |
| 1.2699999809265137,0.0,-93.1752,-137.39169311523438,-44.21649311523437,-264.9868,0.0,264.9868 | |
| 1.2799999713897705,0.0,-99.2239,-152.3052215576172,-53.08132155761719,-280.0545,0.0,280.0545 | |
| 1.2899999618530273,0.0,-105.3845,-168.0139617919922,-62.629461791992185,-295.5198,0.0,295.5198 | |
| 1.2999999523162842,0.0,-111.6611,-185.2198944091797,-73.55879440917968,-311.3932,0.0,311.3932 | |
| 1.309999942779541,0.0,-118.0581,-204.2111053466797,-86.15300534667969,-327.6854,0.0,327.6854 | |
| 1.3199999332427979,0.0,-124.5801,-224.82327270507812,-100.24317270507812,-344.4081,0.0,344.4081 | |
| 1.3299999237060547,0.0,-131.2321,-247.2126007080078,-115.98050070800781,-361.5731,0.0,361.5731 | |
| 1.3399999141693115,0.0,-138.019,-271.37847900390625,-133.35947900390624,-379.1926,0.0,379.1926 | |
| 1.350000023841858,0.0,-144.9464,-297.06243896484375,-152.11603896484374,-397.2797,0.0,397.2797 | |
| 1.3600000143051147,0.0,-152.0198,-324.2068176269531,-172.18701762695312,-415.8481,0.0,415.8481 | |
| 1.3700000047683716,0.0,-159.2452,-352.2054748535156,-192.9602748535156,-434.9119,0.0,434.9119 | |
| 1.3799999952316284,0.0,-166.6289,-380.4760437011719,-213.8471437011719,-454.4861,0.0,454.4861 | |
| 1.3899999856948853,0.0,-174.1774,-408.8212585449219,-234.64385854492187,-474.5864,0.0,474.5864 | |
| 1.4000000953674316,0.0,-181.8975,-436.86309814453125,-254.96559814453124,-495.2291,0.0,495.2291 | |
| 1.4100000858306885,0.0,-189.7964,-463.40863037109375,-273.61223037109374,-516.4312,0.0,516.4312 | |
| 1.4200000762939453,0.0,-197.8817,-486.49700927734375,-288.6153092773437,-538.2106,0.0,538.2106 | |
| 1.4300000667572021,0.0,-206.1613,-504.5982360839844,-298.4369360839844,-560.5865,0.0,560.5865 | |
| 1.440000057220459,0.0,-214.6433,-517.5965576171875,-302.9532576171875,-583.5779,0.0,583.5779 | |
| 1.4500000476837158,0.0,-223.3363,-526.4462280273438,-303.10992802734376,-607.2056,0.0,607.2056 | |
| 1.4600000381469727,0.0,-232.2493,-532.2877807617188,-300.03848076171874,-631.4914,0.0,631.4914 | |
| 1.4700000286102295,0.0,-241.3916,-535.899169921875,-294.50756992187496,-656.4581,0.0,656.4581 | |
| 1.4800000190734863,0.0,-250.7732,-537.3216552734375,-286.5484552734375,-682.1295,0.0,682.1295 | |
| 1.4900000095367432,0.0,-260.4042,-535.8610229492188,-275.45682294921875,-708.5308,0.0,708.5308 | |
| 1.5,0.0,-270.2954,-530.5790405273438,-260.2836405273438,-735.6883,0.0,735.6883 | |