# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 13:37:53 2020
#   Inital geometry file: a 328 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 H4S  H4S  N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide  ligand  159  59  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H4S
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 H4S  NAA   N  NH1   0  -0.592   -4.6201   3.2424  -0.8007
 H4S  CAB   C  CH2   0  -0.267   -5.7123   2.3021  -0.9017
 H4S  CAC   C  CH1   0  -0.112   -5.3337   0.9366  -0.3124
 H4S  CAD   C  CH1   0  -0.002   -6.3767  -0.1557  -0.6000
 H4S  CAE   C  CH1   0  -0.073   -4.8869   4.5437  -1.3822
 H4S  CAF   C  CH1   0   0.035   -3.5745   5.3012  -1.5606
 H4S  CAG   C  CH1   0   0.001   -3.7967   6.6602  -2.2370
 H4S  CAH   C  CH1   0  -0.030   -4.8900   7.5065  -1.5695
 H4S  CAI   C  CH1   0   0.017   -6.1845   6.7239  -1.2926
 H4S  CAJ   C  CH2   0  -0.475   -5.8955   5.3990  -0.6064
 H4S  OAK   O  OH1   0  -0.670   -2.9830   5.4410  -0.2912
 H4S  OAL   O  OH1   0  -0.669   -4.1039   6.3838  -3.5837
 H4S  OAM   O  OH1   0  -0.670   -6.9013   6.4520  -2.4780
 H4S  NAN   N  NH1   0  -0.626   -4.0463   0.4920  -0.7967
 H4S  CAO   C  C     0   0.576   -2.8896   0.7363  -0.1517
 H4S  CAP   C  CH1   0  -0.005   -7.7832   0.1940  -0.0864
 H4S  OAQ   O  O     0  -0.508   -2.8388   1.1297   1.0061
 H4S  OAR   O  OH1   0  -0.664   -6.4003  -0.4983  -1.9705
 H4S  OAS   O  OH1   0  -0.665   -7.7280   0.6412   1.2523
 H4S  CAT   C  CH2   0  -0.446   -8.7636  -0.9614  -0.2621
 H4S  CAU   C  CH2   0  -0.412  -10.1842  -0.6060   0.1589
 H4S  CAV   C  CH2   0  -0.414  -11.1746  -1.7451  -0.0500
 H4S  CAW   C  CH2   0  -0.411  -12.5881  -1.3774   0.3833
 H4S  CAX   C  CH2   0  -0.412  -13.5998  -2.5027   0.2065
 H4S  CAY   C  CH2   0  -0.411  -15.0020  -2.1106   0.6556
 H4S  CAZ   C  CH2   0  -0.412  -16.0292  -3.2261   0.5090
 H4S  CBA   C  CH2   0  -0.411  -17.4222  -2.8138   0.9689
 H4S  CBB   C  CH2   0  -0.412  -18.4602  -3.9220   0.8459
 H4S  CBC   C  CH2   0  -0.411  -19.8466  -3.4953   1.3125
 H4S  CBD   C  CH2   0  -0.411  -20.8916  -4.5986   1.2046
 H4S  CBE   C  CH2   0  -0.406  -22.2739  -4.1633   1.6749
 H4S  CBF   C  CH2   0  -0.418  -23.3237  -5.2631   1.5741
 H4S  CBG   C  CH3   0  -0.663  -24.6994  -4.8143   2.0474
 H4S  CBH   C  CH2   0  -0.591   -1.6430   0.4839  -0.9737
 H4S  CBI   C  CH2   0  -0.411   -0.3917   0.2699  -0.1376
 H4S  CBJ   C  CH2   0  -0.415    0.8609   0.0941  -0.9865
 H4S  CBK   C  CH2   0  -0.412    2.1165  -0.0675  -0.1394
 H4S  CBL   C  CH2   0  -0.412    3.3923  -0.2364  -0.9545
 H4S  CBM   C  CH2   0  -0.412    4.6363  -0.3504  -0.0823
 H4S  CBN   C  CH2   0  -0.412    5.9282  -0.5197  -0.8718
 H4S  CBO   C  CH2   0  -0.411    7.1602  -0.5978   0.0214
 H4S  CBP   C  CH2   0  -0.412    8.4646  -0.7677  -0.7471
 H4S  CBQ   C  CH2   0  -0.411    9.6862  -0.8223   0.1623
 H4S  CBR   C  CH2   0  -0.412   10.9998  -0.9916  -0.5905
 H4S  CBS   C  CH2   0  -0.412   12.2133  -1.0322   0.3303
 H4S  CBT   C  CH2   0  -0.412   13.5333  -1.1993  -0.4118
 H4S  CBU   C  CH2   0  -0.412   14.7414  -1.2315   0.5165
 H4S  CBV   C  CH2   0  -0.412   16.0655  -1.3956  -0.2190
 H4S  CBW   C  CH2   0  -0.412   17.2705  -1.4222   0.7135
 H4S  CBX   C  CH2   0  -0.412   18.5968  -1.5829  -0.0187
 H4S  CBY   C  CH2   0  -0.412   19.8005  -1.6052   0.9155
 H4S  CBZ   C  CH2   0  -0.412   21.1277  -1.7627   0.1841
 H4S  CCA   C  CH2   0  -0.412   22.3317  -1.7812   1.1179
 H4S  CCB   C  CH2   0  -0.411   23.6584  -1.9369   0.3853
 H4S  CCC   C  CH2   0  -0.411   24.8642  -1.9511   1.3170
 H4S  CCD   C  CH2   0  -0.406   26.1890  -2.1093   0.5816
 H4S  CCE   C  CH2   0  -0.419   27.3988  -2.1164   1.5086
 H4S  CCF   C  CH3   0  -0.662   28.7135  -2.2874   0.7601
 H4S  OCG   O  OH1   0  -0.667   -4.3544   8.0240  -0.3738
 H4S  HNAA  H  HNH1  0   0.337   -4.3278   3.3418   0.1633
 H4S  HAB   H  HCH2  0   0.212   -6.6324   2.6417  -0.4067
 H4S  HABA  H  HCH2  0   0.203   -5.9556   2.1954  -1.9655
 H4S  HAC   H  HCH1  0   0.251   -5.2479   1.0383   0.7694
 H4S  HAD   H  HCH1  0   0.238   -6.0389  -1.0621  -0.0828
 H4S  HAE   H  HCH1  0   0.233   -5.2823   4.3624  -2.3863
 H4S  HAF   H  HCH1  0   0.211   -2.9279   4.7049  -2.2219
 H4S  HAG   H  HCH1  0   0.216   -2.8571   7.2342  -2.1710
 H4S  HAH   H  HCH1  0   0.215   -5.1337   8.3355  -2.2581
 H4S  HAI   H  HCH1  0   0.212   -6.7998   7.3413  -0.6175
 H4S  HAJ   H  HCH2  0   0.241   -6.8352   4.8557  -0.4755
 H4S  HAJA  H  HCH2  0   0.230   -5.5119   5.6009   0.3963
 H4S  HOAK  H  HOH1  0   0.447   -2.1624   5.9338  -0.3845
 H4S  HOAL  H  HOH1  0   0.448   -4.2601   7.2143  -4.0429
 H4S  HOAM  H  HOH1  0   0.444   -7.0400   7.2786  -2.9503
 H4S  HNAN  H  HNH1  0   0.386   -3.9917   0.2470  -1.7736
 H4S  HAP   H  HCH1  0   0.227   -8.1611   1.0493  -0.6614
 H4S  HOAR  H  HOH1  0   0.447   -6.8305   0.2075  -2.4658
 H4S  HOAS  H  HOH1  0   0.445   -7.4954  -0.1069   1.8138
 H4S  HAT   H  HCH2  0   0.228   -8.7645  -1.2712  -1.3099
 H4S  HATA  H  HCH2  0   0.218   -8.4090  -1.8280   0.3107
 H4S  HAU   H  HCH2  0   0.213  -10.1973  -0.3108   1.2115
 H4S  HAUA  H  HCH2  0   0.209  -10.5195   0.2705  -0.4073
 H4S  HAV   H  HCH2  0   0.207  -11.1791  -2.0387  -1.1053
 H4S  HAVA  H  HCH2  0   0.208  -10.8396  -2.6266   0.5083
 H4S  HAW   H  HCH2  0   0.206  -12.5724  -1.0709   1.4351
 H4S  HAWA  H  HCH2  0   0.207  -12.9222  -0.4989  -0.1802
 H4S  HAX   H  HCH2  0   0.206  -13.6252  -2.8100  -0.8447
 H4S  HAXA  H  HCH2  0   0.206  -13.2687  -3.3817   0.7709
 H4S  HAY   H  HCH2  0   0.205  -14.9669  -1.7896   1.7025
 H4S  HAYA  H  HCH2  0   0.206  -15.3335  -1.2359   0.0846
 H4S  HAZ   H  HCH2  0   0.206  -16.0714  -3.5488  -0.5370
 H4S  HAZA  H  HCH2  0   0.206  -15.7007  -4.1006   1.0821
 H4S  HBA   H  HCH2  0   0.205  -17.3727  -2.4805   2.0115
 H4S  HBAA  H  HCH2  0   0.206  -17.7513  -1.9430   0.3906
 H4S  HBB   H  HCH2  0   0.206  -18.5143  -4.2566  -0.1959
 H4S  HBBA  H  HCH2  0   0.206  -18.1332  -4.7924   1.4259
 H4S  HBC   H  HCH2  0   0.205  -19.7878  -3.1539   2.3519
 H4S  HBCA  H  HCH2  0   0.206  -20.1739  -2.6273   0.7291
 H4S  HBD   H  HCH2  0   0.206  -20.9529  -4.9407   0.1656
 H4S  HBDA  H  HCH2  0   0.206  -20.5655  -5.4664   1.7891
 H4S  HBE   H  HCH2  0   0.205  -22.2110  -3.8182   2.7129
 H4S  HBEA  H  HCH2  0   0.205  -22.6002  -3.2963   1.0892
 H4S  HBF   H  HCH2  0   0.209  -23.3881  -5.6072   0.5372
 H4S  HBFA  H  HCH2  0   0.210  -22.9976  -6.1289   2.1591
 H4S  HBG   H  HCH3  0   0.215  -24.6745  -4.4998   3.0924
 H4S  HBGA  H  HCH3  0   0.215  -25.0603  -3.9684   1.4593
 H4S  HBGB  H  HCH3  0   0.226  -25.4354  -5.6142   1.9604
 H4S  HBH   H  HCH2  0   0.251   -1.8051  -0.3623  -1.6481
 H4S  HBHA  H  HCH2  0   0.263   -1.5111   1.3567  -1.6241
 H4S  HBI   H  HCH2  0   0.220   -0.2524   1.1195   0.5350
 H4S  HBIA  H  HCH2  0   0.219   -0.5206  -0.6083   0.5029
 H4S  HBJ   H  HCH2  0   0.210    0.7450  -0.7753  -1.6430
 H4S  HBJA  H  HCH2  0   0.209    0.9787   0.9593  -1.6487
 H4S  HBK   H  HCH2  0   0.207    2.2214   0.8050   0.5156
 H4S  HBKA  H  HCH2  0   0.208    1.9959  -0.9291   0.5269
 H4S  HBL   H  HCH2  0   0.207    3.3062  -1.1251  -1.5897
 H4S  HBLA  H  HCH2  0   0.206    3.5047   0.6135  -1.6371
 H4S  HBM   H  HCH2  0   0.206    4.7145   0.5419   0.5494
 H4S  HBMA  H  HCH2  0   0.206    4.5194  -1.1953   0.6059
 H4S  HBN   H  HCH2  0   0.206    5.8648  -1.4239  -1.4877
 H4S  HBNA  H  HCH2  0   0.206    6.0403   0.3159  -1.5718
 H4S  HBO   H  HCH2  0   0.206    7.2175   0.3091   0.6344
 H4S  HBOA  H  HCH2  0   0.206    7.0438  -1.4293   0.7256
 H4S  HBP   H  HCH2  0   0.206    8.4173  -1.6818  -1.3498
 H4S  HBPA  H  HCH2  0   0.206    8.5789   0.0581  -1.4583
 H4S  HBQ   H  HCH2  0   0.206    9.7286   0.0932   0.7634
 H4S  HBQA  H  HCH2  0   0.206    9.5687  -1.6457   0.8758
 H4S  HBR   H  HCH2  0   0.206   10.9637  -1.9112  -1.1855
 H4S  HBRA  H  HCH2  0   0.206   11.1166  -0.1715  -1.3079
 H4S  HBS   H  HCH2  0   0.206   12.2456  -0.1121   0.9251
 H4S  HBSA  H  HCH2  0   0.206   12.0948  -1.8513   1.0484
 H4S  HBT   H  HCH2  0   0.206   13.5050  -2.1217  -1.0031
 H4S  HBTA  H  HCH2  0   0.206   13.6516  -0.3820  -1.1320
 H4S  HBU   H  HCH2  0   0.206   14.7668  -0.3093   1.1083
 H4S  HBUA  H  HCH2  0   0.206   14.6225  -2.0489   1.2365
 H4S  HBV   H  HCH2  0   0.206   16.0426  -2.3192  -0.8086
 H4S  HBVA  H  HCH2  0   0.206   16.1840  -0.5795  -0.9404
 H4S  HBW   H  HCH2  0   0.206   17.2911  -0.4992   1.3041
 H4S  HBWA  H  HCH2  0   0.206   17.1522  -2.2391   1.4341
 H4S  HBX   H  HCH2  0   0.206   18.5778  -2.5070  -0.6077
 H4S  HBXA  H  HCH2  0   0.206   18.7143  -0.7670  -0.7406
 H4S  HBY   H  HCH2  0   0.206   19.8180  -0.6817   1.5055
 H4S  HBYA  H  HCH2  0   0.206   19.6840  -2.4221   1.6365
 H4S  HBZ   H  HCH2  0   0.206   21.1113  -2.6873  -0.4043
 H4S  HBZA  H  HCH2  0   0.206   21.2430  -0.9470  -0.5384
 H4S  HCA   H  HCH2  0   0.206   22.3476  -0.8569   1.7067
 H4S  HCAA  H  HCH2  0   0.206   22.2174  -2.5974   1.8400
 H4S  HCB   H  HCH2  0   0.206   23.6431  -2.8626  -0.2014
 H4S  HCBA  H  HCH2  0   0.206   23.7709  -1.1223  -0.3389
 H4S  HCC   H  HCH2  0   0.206   24.8809  -1.0244   1.9020
 H4S  HCCA  H  HCH2  0   0.206   24.7519  -2.7646   2.0424
 H4S  HCD   H  HCH2  0   0.205   26.1738  -3.0385   0.0005
 H4S  HCDA  H  HCH2  0   0.205   26.2990  -1.2992  -0.1481
 H4S  HCE   H  HCH2  0   0.210   27.4197  -1.1845   2.0824
 H4S  HCEA  H  HCH2  0   0.210   27.2867  -2.9209   2.2419
 H4S  HCF   H  HCH3  0   0.215   28.7332  -3.2313   0.2117
 H4S  HCFA  H  HCH3  0   0.215   28.8616  -1.4845   0.0349
 H4S  HCFB  H  HCH3  0   0.225   29.5681  -2.2818   1.4376
 H4S  HOCG  H  HOH1  0   0.450   -4.9979   8.6320   0.0039

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 H4S  NAA  CAB   single  1.445  0.020  1.445
 H4S  NAA  CAE   single  1.450  0.020  1.450
 H4S  CAB  CAC   single  1.535  0.020  1.535
 H4S  CAC  CAD   single  1.537  0.020  1.537
 H4S  CAC  NAN   single  1.446  0.020  1.446
 H4S  CAD  CAP   single  1.538  0.020  1.538
 H4S  CAD  OAR   single  1.413  0.020  1.413
 H4S  CAE  CAF   single  1.526  0.020  1.526
 H4S  CAE  CAJ   single  1.533  0.020  1.533
 H4S  CAF  CAG   single  1.534  0.020  1.534
 H4S  CAF  OAK   single  1.407  0.020  1.407
 H4S  CAG  CAH   single  1.535  0.020  1.535
 H4S  CAG  OAL   single  1.409  0.020  1.409
 H4S  CAH  CAI   single  1.538  0.020  1.538
 H4S  CAH  OCG   single  1.409  0.020  1.409
 H4S  CAI  CAJ   single  1.520  0.020  1.520
 H4S  CAI  OAM   single  1.412  0.020  1.412
 H4S  NAN  CAO   single  1.347  0.020  1.347
 H4S  CAO  OAQ   double  1.224  0.020  1.224
 H4S  CAO  CBH   single  1.514  0.020  1.514
 H4S  CAP  OAS   single  1.413  0.020  1.413
 H4S  CAP  CAT   single  1.525  0.020  1.525
 H4S  CAT  CAU   single  1.524  0.020  1.524
 H4S  CAU  CAV   single  1.524  0.020  1.524
 H4S  CAV  CAW   single  1.523  0.020  1.523
 H4S  CAW  CAX   single  1.524  0.020  1.524
 H4S  CAX  CAY   single  1.524  0.020  1.524
 H4S  CAY  CAZ   single  1.523  0.020  1.523
 H4S  CAZ  CBA   single  1.524  0.020  1.524
 H4S  CBA  CBB   single  1.523  0.020  1.523
 H4S  CBB  CBC   single  1.524  0.020  1.524
 H4S  CBC  CBD   single  1.523  0.020  1.523
 H4S  CBD  CBE   single  1.524  0.020  1.524
 H4S  CBE  CBF   single  1.524  0.020  1.524
 H4S  CBF  CBG   single  1.522  0.020  1.522
 H4S  CBH  CBI   single  1.520  0.020  1.520
 H4S  CBI  CBJ   single  1.523  0.020  1.523
 H4S  CBJ  CBK   single  1.523  0.020  1.523
 H4S  CBK  CBL   single  1.523  0.020  1.523
 H4S  CBL  CBM   single  1.524  0.020  1.524
 H4S  CBM  CBN   single  1.523  0.020  1.523
 H4S  CBN  CBO   single  1.524  0.020  1.524
 H4S  CBO  CBP   single  1.523  0.020  1.523
 H4S  CBP  CBQ   single  1.524  0.020  1.524
 H4S  CBQ  CBR   single  1.523  0.020  1.523
 H4S  CBR  CBS   single  1.524  0.020  1.524
 H4S  CBS  CBT   single  1.523  0.020  1.523
 H4S  CBT  CBU   single  1.524  0.020  1.524
 H4S  CBU  CBV   single  1.523  0.020  1.523
 H4S  CBV  CBW   single  1.524  0.020  1.524
 H4S  CBW  CBX   single  1.523  0.020  1.523
 H4S  CBX  CBY   single  1.524  0.020  1.524
 H4S  CBY  CBZ   single  1.524  0.020  1.524
 H4S  CBZ  CCA   single  1.524  0.020  1.524
 H4S  CCA  CCB   single  1.524  0.020  1.524
 H4S  CCB  CCC   single  1.524  0.020  1.524
 H4S  CCC  CCD   single  1.523  0.020  1.523
 H4S  CCD  CCE   single  1.524  0.020  1.524
 H4S  CCE  CCF   single  1.522  0.020  1.522
 H4S  NAA  HNAA  single  0.890  0.020  1.040
 H4S  CAB  HAB   single  0.970  0.020  1.090
 H4S  CAB  HABA  single  0.970  0.020  1.090
 H4S  CAC  HAC   single  0.970  0.020  1.090
 H4S  CAD  HAD   single  0.970  0.020  1.090
 H4S  CAE  HAE   single  0.970  0.020  1.090
 H4S  CAF  HAF   single  0.970  0.020  1.090
 H4S  CAG  HAG   single  0.970  0.020  1.090
 H4S  CAH  HAH   single  0.970  0.020  1.090
 H4S  CAI  HAI   single  0.970  0.020  1.090
 H4S  CAJ  HAJ   single  0.970  0.020  1.090
 H4S  CAJ  HAJA  single  0.970  0.020  1.090
 H4S  OAK  HOAK  single  0.850  0.020  0.980
 H4S  OAL  HOAL  single  0.850  0.020  0.980
 H4S  OAM  HOAM  single  0.850  0.020  0.980
 H4S  NAN  HNAN  single  0.860  0.020  1.020
 H4S  CAP  HAP   single  0.970  0.020  1.090
 H4S  OAR  HOAR  single  0.850  0.020  0.980
 H4S  OAS  HOAS  single  0.850  0.020  0.980
 H4S  CAT  HAT   single  0.970  0.020  1.090
 H4S  CAT  HATA  single  0.970  0.020  1.090
 H4S  CAU  HAU   single  0.970  0.020  1.090
 H4S  CAU  HAUA  single  0.970  0.020  1.090
 H4S  CAV  HAV   single  0.970  0.020  1.090
 H4S  CAV  HAVA  single  0.970  0.020  1.090
 H4S  CAW  HAW   single  0.970  0.020  1.090
 H4S  CAW  HAWA  single  0.970  0.020  1.090
 H4S  CAX  HAX   single  0.970  0.020  1.090
 H4S  CAX  HAXA  single  0.970  0.020  1.090
 H4S  CAY  HAY   single  0.970  0.020  1.090
 H4S  CAY  HAYA  single  0.970  0.020  1.090
 H4S  CAZ  HAZ   single  0.970  0.020  1.090
 H4S  CAZ  HAZA  single  0.970  0.020  1.090
 H4S  CBA  HBA   single  0.970  0.020  1.090
 H4S  CBA  HBAA  single  0.970  0.020  1.090
 H4S  CBB  HBB   single  0.970  0.020  1.090
 H4S  CBB  HBBA  single  0.970  0.020  1.090
 H4S  CBC  HBC   single  0.970  0.020  1.090
 H4S  CBC  HBCA  single  0.970  0.020  1.090
 H4S  CBD  HBD   single  0.970  0.020  1.090
 H4S  CBD  HBDA  single  0.970  0.020  1.090
 H4S  CBE  HBE   single  0.970  0.020  1.090
 H4S  CBE  HBEA  single  0.970  0.020  1.090
 H4S  CBF  HBF   single  0.970  0.020  1.090
 H4S  CBF  HBFA  single  0.970  0.020  1.090
 H4S  CBG  HBG   single  0.970  0.020  1.090
 H4S  CBG  HBGA  single  0.970  0.020  1.090
 H4S  CBG  HBGB  single  0.970  0.020  1.090
 H4S  CBH  HBH   single  0.970  0.020  1.090
 H4S  CBH  HBHA  single  0.970  0.020  1.090
 H4S  CBI  HBI   single  0.970  0.020  1.090
 H4S  CBI  HBIA  single  0.970  0.020  1.090
 H4S  CBJ  HBJ   single  0.970  0.020  1.090
 H4S  CBJ  HBJA  single  0.970  0.020  1.090
 H4S  CBK  HBK   single  0.970  0.020  1.090
 H4S  CBK  HBKA  single  0.970  0.020  1.090
 H4S  CBL  HBL   single  0.970  0.020  1.090
 H4S  CBL  HBLA  single  0.970  0.020  1.090
 H4S  CBM  HBM   single  0.970  0.020  1.090
 H4S  CBM  HBMA  single  0.970  0.020  1.090
 H4S  CBN  HBN   single  0.970  0.020  1.090
 H4S  CBN  HBNA  single  0.970  0.020  1.090
 H4S  CBO  HBO   single  0.970  0.020  1.090
 H4S  CBO  HBOA  single  0.970  0.020  1.090
 H4S  CBP  HBP   single  0.970  0.020  1.090
 H4S  CBP  HBPA  single  0.970  0.020  1.090
 H4S  CBQ  HBQ   single  0.970  0.020  1.090
 H4S  CBQ  HBQA  single  0.970  0.020  1.090
 H4S  CBR  HBR   single  0.970  0.020  1.090
 H4S  CBR  HBRA  single  0.970  0.020  1.090
 H4S  CBS  HBS   single  0.970  0.020  1.090
 H4S  CBS  HBSA  single  0.970  0.020  1.090
 H4S  CBT  HBT   single  0.970  0.020  1.090
 H4S  CBT  HBTA  single  0.970  0.020  1.090
 H4S  CBU  HBU   single  0.970  0.020  1.090
 H4S  CBU  HBUA  single  0.970  0.020  1.090
 H4S  CBV  HBV   single  0.970  0.020  1.090
 H4S  CBV  HBVA  single  0.970  0.020  1.090
 H4S  CBW  HBW   single  0.970  0.020  1.090
 H4S  CBW  HBWA  single  0.970  0.020  1.090
 H4S  CBX  HBX   single  0.970  0.020  1.090
 H4S  CBX  HBXA  single  0.970  0.020  1.090
 H4S  CBY  HBY   single  0.970  0.020  1.090
 H4S  CBY  HBYA  single  0.970  0.020  1.090
 H4S  CBZ  HBZ   single  0.970  0.020  1.090
 H4S  CBZ  HBZA  single  0.970  0.020  1.090
 H4S  CCA  HCA   single  0.970  0.020  1.090
 H4S  CCA  HCAA  single  0.970  0.020  1.090
 H4S  CCB  HCB   single  0.970  0.020  1.090
 H4S  CCB  HCBA  single  0.970  0.020  1.090
 H4S  CCC  HCC   single  0.970  0.020  1.090
 H4S  CCC  HCCA  single  0.970  0.020  1.090
 H4S  CCD  HCD   single  0.970  0.020  1.090
 H4S  CCD  HCDA  single  0.970  0.020  1.090
 H4S  CCE  HCE   single  0.970  0.020  1.090
 H4S  CCE  HCEA  single  0.970  0.020  1.090
 H4S  CCF  HCF   single  0.970  0.020  1.090
 H4S  CCF  HCFA  single  0.970  0.020  1.090
 H4S  CCF  HCFB  single  0.970  0.020  1.090
 H4S  OCG  HOCG  single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 H4S  HNAA  NAA  CAE   110.30  3.000
 H4S  HNAA  NAA  CAB   110.41  3.000
 H4S  CAE   NAA  CAB   114.65  3.000
 H4S  HABA  CAB  HAB   106.34  3.000
 H4S  HABA  CAB  CAC   109.93  3.000
 H4S  HAB   CAB  CAC   107.98  3.000
 H4S  HABA  CAB  NAA   107.39  3.000
 H4S  HAB   CAB  NAA   113.60  3.000
 H4S  CAC   CAB  NAA   111.46  3.000
 H4S  HAC   CAC  NAN   106.93  3.000
 H4S  HAC   CAC  CAD   107.78  3.000
 H4S  NAN   CAC  CAD   108.84  3.000
 H4S  HAC   CAC  CAB   108.51  3.000
 H4S  NAN   CAC  CAB   111.39  3.000
 H4S  CAD   CAC  CAB   113.14  3.000
 H4S  HAD   CAD  OAR   105.20  3.000
 H4S  HAD   CAD  CAP   108.19  3.000
 H4S  OAR   CAD  CAP   111.34  3.000
 H4S  HAD   CAD  CAC   106.85  3.000
 H4S  OAR   CAD  CAC   111.41  3.000
 H4S  CAP   CAD  CAC   113.36  3.000
 H4S  HAE   CAE  CAJ   108.61  3.000
 H4S  HAE   CAE  CAF   106.61  3.000
 H4S  CAJ   CAE  CAF   110.37  3.000
 H4S  HAE   CAE  NAA   106.60  3.000
 H4S  CAJ   CAE  NAA   114.75  3.000
 H4S  CAF   CAE  NAA   109.52  3.000
 H4S  HAF   CAF  OAK   110.43  3.000
 H4S  HAF   CAF  CAG   107.46  3.000
 H4S  OAK   CAF  CAG   111.75  3.000
 H4S  HAF   CAF  CAE   107.86  3.000
 H4S  OAK   CAF  CAE   107.78  3.000
 H4S  CAG   CAF  CAE   111.51  3.000
 H4S  HAG   CAG  OAL   110.18  3.000
 H4S  HAG   CAG  CAH   107.08  3.000
 H4S  OAL   CAG  CAH   111.62  3.000
 H4S  HAG   CAG  CAF   108.13  3.000
 H4S  OAL   CAG  CAF   106.22  3.000
 H4S  CAH   CAG  CAF   113.56  3.000
 H4S  HAH   CAH  OCG   109.71  3.000
 H4S  HAH   CAH  CAI   107.96  3.000
 H4S  OCG   CAH  CAI   110.74  3.000
 H4S  HAH   CAH  CAG   107.44  3.000
 H4S  OCG   CAH  CAG   107.51  3.000
 H4S  CAI   CAH  CAG   113.40  3.000
 H4S  HAI   CAI  OAM   109.79  3.000
 H4S  HAI   CAI  CAJ   108.54  3.000
 H4S  OAM   CAI  CAJ   107.93  3.000
 H4S  HAI   CAI  CAH   107.16  3.000
 H4S  OAM   CAI  CAH   111.97  3.000
 H4S  CAJ   CAI  CAH   111.40  3.000
 H4S  HAJA  CAJ  HAJ   106.48  3.000
 H4S  HAJA  CAJ  CAI   108.67  3.000
 H4S  HAJ   CAJ  CAI   108.89  3.000
 H4S  HAJA  CAJ  CAE   109.67  3.000
 H4S  HAJ   CAJ  CAE   110.42  3.000
 H4S  CAI   CAJ  CAE   112.52  3.000
 H4S  HOAK  OAK  CAF   108.78  3.000
 H4S  HOAL  OAL  CAG   108.81  3.000
 H4S  HOAM  OAM  CAI   108.66  3.000
 H4S  HNAN  NAN  CAO   117.47  3.000
 H4S  HNAN  NAN  CAC   116.58  3.000
 H4S  CAO   NAN  CAC   123.28  3.000
 H4S  CBH   CAO  OAQ   122.20  3.000
 H4S  CBH   CAO  NAN   114.63  3.000
 H4S  OAQ   CAO  NAN   123.16  3.000
 H4S  HAP   CAP  CAT   107.97  3.000
 H4S  HAP   CAP  OAS   105.26  3.000
 H4S  CAT   CAP  OAS   111.97  3.000
 H4S  HAP   CAP  CAD   108.49  3.000
 H4S  CAT   CAP  CAD   112.16  3.000
 H4S  OAS   CAP  CAD   110.66  3.000
 H4S  HOAR  OAR  CAD   109.17  3.000
 H4S  HOAS  OAS  CAP   108.41  3.000
 H4S  HATA  CAT  HAT   106.07  3.000
 H4S  HATA  CAT  CAU   109.94  3.000
 H4S  HAT   CAT  CAU   109.29  3.000
 H4S  HATA  CAT  CAP   109.29  3.000
 H4S  HAT   CAT  CAP   109.01  3.000
 H4S  CAU   CAT  CAP   113.00  3.000
 H4S  HAUA  CAU  HAU   106.13  3.000
 H4S  HAUA  CAU  CAV   109.15  3.000
 H4S  HAU   CAU  CAV   109.03  3.000
 H4S  HAUA  CAU  CAT   109.21  3.000
 H4S  HAU   CAU  CAT   109.89  3.000
 H4S  CAV   CAU  CAT   113.19  3.000
 H4S  HAVA  CAV  HAV   106.06  3.000
 H4S  HAVA  CAV  CAW   109.44  3.000
 H4S  HAV   CAV  CAW   109.56  3.000
 H4S  HAVA  CAV  CAU   109.44  3.000
 H4S  HAV   CAV  CAU   109.58  3.000
 H4S  CAW   CAV  CAU   112.56  3.000
 H4S  HAWA  CAW  HAW   105.88  3.000
 H4S  HAWA  CAW  CAX   109.27  3.000
 H4S  HAW   CAW  CAX   109.12  3.000
 H4S  HAWA  CAW  CAV   109.27  3.000
 H4S  HAW   CAW  CAV   109.11  3.000
 H4S  CAX   CAW  CAV   113.88  3.000
 H4S  HAXA  CAX  HAX   106.04  3.000
 H4S  HAXA  CAX  CAY   109.43  3.000
 H4S  HAX   CAX  CAY   109.49  3.000
 H4S  HAXA  CAX  CAW   109.39  3.000
 H4S  HAX   CAX  CAW   109.51  3.000
 H4S  CAY   CAX  CAW   112.76  3.000
 H4S  HAYA  CAY  HAY   105.88  3.000
 H4S  HAYA  CAY  CAZ   109.29  3.000
 H4S  HAY   CAY  CAZ   109.15  3.000
 H4S  HAYA  CAY  CAX   109.28  3.000
 H4S  HAY   CAY  CAX   109.12  3.000
 H4S  CAZ   CAY  CAX   113.81  3.000
 H4S  HAZA  CAZ  HAZ   106.01  3.000
 H4S  HAZA  CAZ  CBA   109.40  3.000
 H4S  HAZ   CAZ  CBA   109.43  3.000
 H4S  HAZA  CAZ  CAY   109.38  3.000
 H4S  HAZ   CAZ  CAY   109.48  3.000
 H4S  CBA   CAZ  CAY   112.90  3.000
 H4S  HBAA  CBA  HBA   105.90  3.000
 H4S  HBAA  CBA  CBB   109.32  3.000
 H4S  HBA   CBA  CBB   109.20  3.000
 H4S  HBAA  CBA  CAZ   109.29  3.000
 H4S  HBA   CBA  CAZ   109.16  3.000
 H4S  CBB   CBA  CAZ   113.68  3.000
 H4S  HBBA  CBB  HBB   105.99  3.000
 H4S  HBBA  CBB  CBC   109.38  3.000
 H4S  HBB   CBB  CBC   109.38  3.000
 H4S  HBBA  CBB  CBA   109.37  3.000
 H4S  HBB   CBB  CBA   109.43  3.000
 H4S  CBC   CBB  CBA   113.05  3.000
 H4S  HBCA  CBC  HBC   105.92  3.000
 H4S  HBCA  CBC  CBD   109.33  3.000
 H4S  HBC   CBC  CBD   109.25  3.000
 H4S  HBCA  CBC  CBB   109.30  3.000
 H4S  HBC   CBC  CBB   109.21  3.000
 H4S  CBD   CBC  CBB   113.55  3.000
 H4S  HBDA  CBD  HBD   105.97  3.000
 H4S  HBDA  CBD  CBE   109.37  3.000
 H4S  HBD   CBD  CBE   109.34  3.000
 H4S  HBDA  CBD  CBC   109.36  3.000
 H4S  HBD   CBD  CBC   109.37  3.000
 H4S  CBE   CBD  CBC   113.18  3.000
 H4S  HBEA  CBE  HBE   105.91  3.000
 H4S  HBEA  CBE  CBF   109.30  3.000
 H4S  HBE   CBE  CBF   109.24  3.000
 H4S  HBEA  CBE  CBD   109.34  3.000
 H4S  HBE   CBE  CBD   109.29  3.000
 H4S  CBF   CBE  CBD   113.48  3.000
 H4S  HBFA  CBF  HBF   105.97  3.000
 H4S  HBFA  CBF  CBG   109.65  3.000
 H4S  HBF   CBF  CBG   109.51  3.000
 H4S  HBFA  CBF  CBE   109.29  3.000
 H4S  HBF   CBF  CBE   109.28  3.000
 H4S  CBG   CBF  CBE   112.91  3.000
 H4S  HBGB  CBG  HBGA  107.60  3.000
 H4S  HBGB  CBG  HBG   107.64  3.000
 H4S  HBGA  CBG  HBG   107.46  3.000
 H4S  HBGB  CBG  CBF   111.64  3.000
 H4S  HBGA  CBG  CBF   111.08  3.000
 H4S  HBG   CBG  CBF   111.22  3.000
 H4S  HBHA  CBH  HBH   105.54  3.000
 H4S  HBHA  CBH  CBI   109.84  3.000
 H4S  HBH   CBH  CBI   110.61  3.000
 H4S  HBHA  CBH  CAO   106.76  3.000
 H4S  HBH   CBH  CAO   109.97  3.000
 H4S  CBI   CBH  CAO   113.73  3.000
 H4S  HBIA  CBI  HBI   106.18  3.000
 H4S  HBIA  CBI  CBJ   109.29  3.000
 H4S  HBI   CBI  CBJ   109.14  3.000
 H4S  HBIA  CBI  CBH   109.75  3.000
 H4S  HBI   CBI  CBH   109.52  3.000
 H4S  CBJ   CBI  CBH   112.74  3.000
 H4S  HBJA  CBJ  HBJ   106.01  3.000
 H4S  HBJA  CBJ  CBK   109.34  3.000
 H4S  HBJ   CBJ  CBK   109.65  3.000
 H4S  HBJA  CBJ  CBI   109.52  3.000
 H4S  HBJ   CBJ  CBI   109.78  3.000
 H4S  CBK   CBJ  CBI   112.34  3.000
 H4S  HBKA  CBK  HBK   105.85  3.000
 H4S  HBKA  CBK  CBL   109.29  3.000
 H4S  HBK   CBK  CBL   109.14  3.000
 H4S  HBKA  CBK  CBJ   109.32  3.000
 H4S  HBK   CBK  CBJ   109.07  3.000
 H4S  CBL   CBK  CBJ   113.86  3.000
 H4S  HBLA  CBL  HBL   106.02  3.000
 H4S  HBLA  CBL  CBM   109.33  3.000
 H4S  HBL   CBL  CBM   109.59  3.000
 H4S  HBLA  CBL  CBK   109.46  3.000
 H4S  HBL   CBL  CBK   109.53  3.000
 H4S  CBM   CBL  CBK   112.70  3.000
 H4S  HBMA  CBM  HBM   105.86  3.000
 H4S  HBMA  CBM  CBN   109.28  3.000
 H4S  HBM   CBM  CBN   109.19  3.000
 H4S  HBMA  CBM  CBL   109.27  3.000
 H4S  HBM   CBM  CBL   109.10  3.000
 H4S  CBN   CBM  CBL   113.83  3.000
 H4S  HBNA  CBN  HBN   106.02  3.000
 H4S  HBNA  CBN  CBO   109.32  3.000
 H4S  HBN   CBN  CBO   109.51  3.000
 H4S  HBNA  CBN  CBM   109.46  3.000
 H4S  HBN   CBN  CBM   109.51  3.000
 H4S  CBO   CBN  CBM   112.80  3.000
 H4S  HBOA  CBO  HBO   105.91  3.000
 H4S  HBOA  CBO  CBP   109.30  3.000
 H4S  HBO   CBO  CBP   109.24  3.000
 H4S  HBOA  CBO  CBN   109.25  3.000
 H4S  HBO   CBO  CBN   109.13  3.000
 H4S  CBP   CBO  CBN   113.72  3.000
 H4S  HBPA  CBP  HBP   106.03  3.000
 H4S  HBPA  CBP  CBQ   109.31  3.000
 H4S  HBP   CBP  CBQ   109.44  3.000
 H4S  HBPA  CBP  CBO   109.43  3.000
 H4S  HBP   CBP  CBO   109.48  3.000
 H4S  CBQ   CBP  CBO   112.91  3.000
 H4S  HBQA  CBQ  HBQ   105.94  3.000
 H4S  HBQA  CBQ  CBR   109.31  3.000
 H4S  HBQ   CBQ  CBR   109.29  3.000
 H4S  HBQA  CBQ  CBP   109.25  3.000
 H4S  HBQ   CBQ  CBP   109.17  3.000
 H4S  CBR   CBQ  CBP   113.60  3.000
 H4S  HBRA  CBR  HBR   106.02  3.000
 H4S  HBRA  CBR  CBS   109.31  3.000
 H4S  HBR   CBR  CBS   109.39  3.000
 H4S  HBRA  CBR  CBQ   109.41  3.000
 H4S  HBR   CBR  CBQ   109.46  3.000
 H4S  CBS   CBR  CBQ   113.02  3.000
 H4S  HBSA  CBS  HBS   105.97  3.000
 H4S  HBSA  CBS  CBT   109.33  3.000
 H4S  HBS   CBS  CBT   109.32  3.000
 H4S  HBSA  CBS  CBR   109.25  3.000
 H4S  HBS   CBS  CBR   109.21  3.000
 H4S  CBT   CBS  CBR   113.49  3.000
 H4S  HBTA  CBT  HBT   106.02  3.000
 H4S  HBTA  CBT  CBU   109.30  3.000
 H4S  HBT   CBT  CBU   109.35  3.000
 H4S  HBTA  CBT  CBS   109.38  3.000
 H4S  HBT   CBT  CBS   109.43  3.000
 H4S  CBU   CBT  CBS   113.11  3.000
 H4S  HBUA  CBU  HBU   105.98  3.000
 H4S  HBUA  CBU  CBV   109.34  3.000
 H4S  HBU   CBU  CBV   109.34  3.000
 H4S  HBUA  CBU  CBT   109.27  3.000
 H4S  HBU   CBU  CBT   109.24  3.000
 H4S  CBV   CBU  CBT   113.40  3.000
 H4S  HBVA  CBV  HBV   106.01  3.000
 H4S  HBVA  CBV  CBW   109.29  3.000
 H4S  HBV   CBV  CBW   109.33  3.000
 H4S  HBVA  CBV  CBU   109.37  3.000
 H4S  HBV   CBV  CBU   109.41  3.000
 H4S  CBW   CBV  CBU   113.18  3.000
 H4S  HBWA  CBW  HBW   105.99  3.000
 H4S  HBWA  CBW  CBX   109.35  3.000
 H4S  HBW   CBW  CBX   109.36  3.000
 H4S  HBWA  CBW  CBV   109.28  3.000
 H4S  HBW   CBW  CBV   109.26  3.000
 H4S  CBX   CBW  CBV   113.34  3.000
 H4S  HBXA  CBX  HBX   106.00  3.000
 H4S  HBXA  CBX  CBY   109.28  3.000
 H4S  HBX   CBX  CBY   109.31  3.000
 H4S  HBXA  CBX  CBW   109.35  3.000
 H4S  HBX   CBX  CBW   109.40  3.000
 H4S  CBY   CBX  CBW   113.24  3.000
 H4S  HBYA  CBY  HBY   106.00  3.000
 H4S  HBYA  CBY  CBZ   109.36  3.000
 H4S  HBY   CBY  CBZ   109.37  3.000
 H4S  HBYA  CBY  CBX   109.29  3.000
 H4S  HBY   CBY  CBX   109.28  3.000
 H4S  CBZ   CBY  CBX   113.28  3.000
 H4S  HBZA  CBZ  HBZ   106.00  3.000
 H4S  HBZA  CBZ  CCA   109.26  3.000
 H4S  HBZ   CBZ  CCA   109.30  3.000
 H4S  HBZA  CBZ  CBY   109.35  3.000
 H4S  HBZ   CBZ  CBY   109.38  3.000
 H4S  CCA   CBZ  CBY   113.29  3.000
 H4S  HCAA  CCA  HCA   106.00  3.000
 H4S  HCAA  CCA  CCB   109.37  3.000
 H4S  HCA   CCA  CCB   109.38  3.000
 H4S  HCAA  CCA  CBZ   109.30  3.000
 H4S  HCA   CCA  CBZ   109.29  3.000
 H4S  CCB   CCA  CBZ   113.24  3.000
 H4S  HCBA  CCB  HCB   105.99  3.000
 H4S  HCBA  CCB  CCC   109.25  3.000
 H4S  HCB   CCB  CCC   109.29  3.000
 H4S  HCBA  CCB  CCA   109.34  3.000
 H4S  HCB   CCB  CCA   109.37  3.000
 H4S  CCC   CCB  CCA   113.33  3.000
 H4S  HCCA  CCC  HCC   106.01  3.000
 H4S  HCCA  CCC  CCD   109.37  3.000
 H4S  HCC   CCC  CCD   109.41  3.000
 H4S  HCCA  CCC  CCB   109.30  3.000
 H4S  HCC   CCC  CCB   109.30  3.000
 H4S  CCD   CCC  CCB   113.20  3.000
 H4S  HCDA  CCD  HCD   105.97  3.000
 H4S  HCDA  CCD  CCE   109.20  3.000
 H4S  HCD   CCD  CCE   109.24  3.000
 H4S  HCDA  CCD  CCC   109.38  3.000
 H4S  HCD   CCD  CCC   109.38  3.000
 H4S  CCE   CCD  CCC   113.40  3.000
 H4S  HCEA  CCE  HCE   106.06  3.000
 H4S  HCEA  CCE  CCF   109.59  3.000
 H4S  HCE   CCE  CCF   109.68  3.000
 H4S  HCEA  CCE  CCD   109.25  3.000
 H4S  HCE   CCE  CCD   109.27  3.000
 H4S  CCF   CCE  CCD   112.76  3.000
 H4S  HCFB  CCF  HCFA  107.61  3.000
 H4S  HCFB  CCF  HCF   107.60  3.000
 H4S  HCFA  CCF  HCF   107.43  3.000
 H4S  HCFB  CCF  CCE   111.76  3.000
 H4S  HCFA  CCF  CCE   111.17  3.000
 H4S  HCF   CCF  CCE   111.08  3.000
 H4S  HOCG  OCG  CAH   108.12  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 H4S  CONST_01  OAQ   CAO  NAN  CAC     0.00   0.0  0
 H4S  CONST_02  CBH   CAO  NAN  CAC   180.00   0.0  0
 H4S  CONST_03  HNAN  NAN  CAO  OAQ   180.00   0.0  0
 H4S  Var_01    CAE   NAA  CAB  CAC   177.85  30.0  1
 H4S  Var_02    CBI   CBH  CAO  NAN  -159.06  30.0  3
 H4S  Var_03    CBJ   CBI  CBH  CAO  -176.85  30.0  3
 H4S  Var_04    CAV   CAU  CAT  CAP   178.45  30.0  3
 H4S  Var_05    CAW   CAV  CAU  CAT   179.65  30.0  3
 H4S  Var_06    CAX   CAW  CAV  CAU  -179.15  30.0  3
 H4S  Var_07    CAY   CAX  CAW  CAV   179.64  30.0  3
 H4S  Var_08    CAZ   CAY  CAX  CAW  -179.11  30.0  3
 H4S  Var_09    CBA   CAZ  CAY  CAX   179.77  30.0  3
 H4S  Var_10    CBB   CBA  CAZ  CAY  -179.30  30.0  3
 H4S  Var_11    CBC   CBB  CBA  CAZ   179.86  30.0  3
 H4S  Var_12    CBD   CBC  CBB  CBA  -179.55  30.0  3
 H4S  Var_13    CBE   CBD  CBC  CBB   179.93  30.0  3
 H4S  Var_14    CBF   CBE  CBD  CBC  -179.81  30.0  3
 H4S  Var_15    CBG   CBF  CBE  CBD   179.99  30.0  3
 H4S  Var_16    CBK   CBJ  CBI  CBH   177.86  30.0  3
 H4S  Var_17    CBL   CBK  CBJ  CBI  -179.61  30.0  3
 H4S  Var_18    CBM   CBL  CBK  CBJ   178.14  30.0  3
 H4S  Var_19    CBN   CBM  CBL  CBK  -179.97  30.0  3
 H4S  Var_20    CBO   CBN  CBM  CBL   178.62  30.0  3
 H4S  Var_21    CBP   CBO  CBN  CBM   179.98  30.0  3
 H4S  Var_22    CBQ   CBP  CBO  CBN   179.13  30.0  3
 H4S  Var_23    CBR   CBQ  CBP  CBO  -179.98  30.0  3
 H4S  Var_24    CBS   CBR  CBQ  CBP   179.49  30.0  3
 H4S  Var_25    CBT   CBS  CBR  CBQ  -179.92  30.0  3
 H4S  Var_26    CBU   CBT  CBS  CBR   179.70  30.0  3
 H4S  Var_27    CBV   CBU  CBT  CBS  -179.89  30.0  3
 H4S  Var_28    CBW   CBV  CBU  CBT   179.80  30.0  3
 H4S  Var_29    CBX   CBW  CBV  CBU  -179.86  30.0  3
 H4S  Var_30    CBY   CBX  CBW  CBV   179.84  30.0  3
 H4S  Var_31    CBZ   CBY  CBX  CBW  -179.87  30.0  3
 H4S  Var_32    CCA   CBZ  CBY  CBX   179.84  30.0  3
 H4S  Var_33    CCB   CCA  CBZ  CBY  -179.93  30.0  3
 H4S  Var_34    CCC   CCB  CCA  CBZ   179.81  30.0  3
 H4S  Var_35    CCD   CCC  CCB  CCA   179.90  30.0  3
 H4S  Var_36    CCE   CCD  CCC  CCB   179.69  30.0  3
 H4S  Var_37    CCF   CCE  CCD  CCC   179.50  30.0  3
 H4S  Var_38    HBG   CBG  CBF  CBE   -60.12  30.0  3
 H4S  Var_39    HCF   CCF  CCE  CCD   -60.30  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H4S  chir_01  CAC  CAB  CAD  NAN  negativ
 H4S  chir_02  CAD  OAR  CAC  CAP  negativ
 H4S  chir_03  CAE  NAA  CAF  CAJ  positiv
 H4S  chir_04  CAF  OAK  CAE  CAG  negativ
 H4S  chir_05  CAG  OAL  CAF  CAH  positiv
 H4S  chir_06  CAH  OCG  CAG  CAI  negativ
 H4S  chir_07  CAI  OAM  CAH  CAJ  positiv
 H4S  chir_08  CAP  CAD  OAS  CAT  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 H4S  plan-1  CAC   0.020
 H4S  plan-1  NAN   0.020
 H4S  plan-1  CAO   0.020
 H4S  plan-1  OAQ   0.020
 H4S  plan-1  CBH   0.020
 H4S  plan-1  HNAN  0.020

