# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 11:14:57 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5
#
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
 SV6  SV6  '(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name)'  peptide  104  49  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as ERRORS indices:[190] interals:1
;

data_comp_SV6
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
 SV6  CBN   C  CR6   0   0.071   7.4625  -0.7050   0.0812
 SV6  CBO   C  CR16  0  -0.105   8.2017  -2.6667  -0.7719
 SV6  CBP   C  CR16  0  -0.087   9.5130  -2.2724  -0.5284
 SV6  CBB   C  C     0   0.548   6.3233   0.2024   0.4439
 SV6  CBQ   C  CR16  0  -0.058   8.7734  -0.3126   0.3219
 SV6  OBW   O  O     0  -0.474   6.5315   1.2846   0.9717
 SV6  NAF   N  N     0  -0.383   7.1846  -1.8813  -0.4658
 SV6  NAG   N  N     0  -0.351   9.7966  -1.0991   0.0160
 SV6  NAD   N  NH1   0  -0.642   5.1181  -0.2881   0.1378
 SV6  CAY   C  CH1   0  -0.226   3.8795   0.3775   0.4338
 SV6  CAX   C  C     0   0.561   2.9160  -0.6155   1.0790
 SV6  OBU   O  O     0  -0.473   3.0787  -1.8217   1.0007
 SV6  CBH   C  CH1   0  -0.229   3.2104   0.9934  -0.8164
 SV6  CBI   C  CH2   0  -0.436   2.7739  -0.0540  -1.8424
 SV6  CBJ   C  CH2   0  -0.429   2.0666   0.5993  -3.0255
 SV6  CBK   C  CH2   0  -0.430   2.9410   1.6641  -3.6785
 SV6  CBL   C  CH2   0  -0.432   3.3954   2.7000  -2.6563
 SV6  CBM   C  CH2   0  -0.416   4.1031   2.0447  -1.4736
 SV6  NAC   N  NH1   0  -0.625   1.8577  -0.0326   1.6712
 SV6  CAW   C  CH1   0  -0.189   0.6100  -0.7201   1.9243
 SV6  CAZ   C  CT    0  -0.087   0.1476  -0.5992   3.3997
 SV6  CBC   C  CH3   0  -0.655  -0.1092   0.8489   3.8177
 SV6  CBD   C  CH3   0  -0.677  -1.1335  -1.4130   3.5913
 SV6  CBA   C  CH3   0  -0.639   1.2450  -1.1937   4.2857
 SV6  CAV   C  C     0   0.597  -0.3937  -0.1478   0.9190
 SV6  OBT   O  O     0  -0.491  -0.4719   1.0658   0.7613
 SV6  C     C  C     0   0.599  -3.2113   0.2820  -0.0087
 SV6  N     N  NT    0  -0.463  -1.1390  -0.9904   0.1926
 SV6  O     O  O     0  -0.474  -3.6267  -0.1233   1.0643
 SV6  CA    C  CH1   0  -0.218  -2.0904  -0.4398  -0.7520
 SV6  CB    C  CH1   0  -0.285  -2.6171  -1.6683  -1.4931
 SV6  CG    C  CH1   0  -0.278  -2.4218  -2.8384  -0.5212
 SV6  CBE   C  CH2   0  -0.433  -1.7896  -2.0840  -2.7104
 SV6  CBF   C  CH2   0  -0.453  -2.0699  -3.5822  -2.8378
 SV6  CD1   C  CH2   0  -0.282  -1.1521  -2.4478   0.2382
 SV6  CD2   C  CH2   0  -0.441  -2.2699  -4.0939  -1.3933
 SV6  NAA   N  NH1   0  -0.628  -6.9781   0.0603   0.0305
 SV6  NAE   N  NH1   0  -0.640  -3.7183   1.3348  -0.6692
 SV6  CAH   C  CH1   0  -0.109  -4.7999   2.1659  -0.1895
 SV6  CAI   C  CH1   0  -0.057  -6.0316   1.9952  -1.0948
 SV6  CAJ   C  CH2   0  -0.413  -4.3646   3.6254  -0.0819
 SV6  CAK   C  CH2   0  -0.428  -3.2244   3.8326   0.9082
 SV6  CAL   C  CH3   0  -0.663  -2.8483   5.3003   1.0560
 SV6  CAM   C  C     0   0.513  -6.4710   0.5300  -1.1128
 SV6  CAN   C  CH1   0  -0.082  -7.3771  -1.2957   0.2219
 SV6  CAO   C  CH2   0  -0.493  -6.3525  -2.3775   0.1195
 SV6  CAP   C  CH2   0  -0.504  -6.8987  -1.9901   1.4572
 SV6  OBR   O  OH1   0  -0.672  -5.7610   2.4098  -2.4013
 SV6  OBS   O  O     0  -0.485  -6.3326  -0.1345  -2.1310
 SV6  HBQ   H  HCR6  0   0.284   8.9981   0.6480   0.7665
 SV6  HBO   H  HCR6  0   0.287   7.9815  -3.6276  -1.2190
 SV6  HBP   H  HCR6  0   0.289  10.3401  -2.9238  -0.7820
 SV6  HNAD  H  HNH1  0   0.404   5.0848  -1.2202  -0.2510
 SV6  HAY   H  HCH1  0   0.294   4.0888   1.1844   1.1409
 SV6  HBH   H  HCH1  0   0.229   2.3067   1.5097  -0.4697
 SV6  HBI   H  HCH2  0   0.218   3.6526  -0.5982  -2.2067
 SV6  HBIA  H  HCH2  0   0.233   2.1102  -0.7956  -1.3899
 SV6  HBJ   H  HCH2  0   0.230   1.7861  -0.1636  -3.7552
 SV6  HBJA  H  HCH2  0   0.211   1.1341   1.0581  -2.6764
 SV6  HBK   H  HCH2  0   0.210   3.8200   1.1854  -4.1240
 SV6  HBKA  H  HCH2  0   0.228   2.4016   2.1486  -4.4959
 SV6  HBL   H  HCH2  0   0.229   4.0561   3.4328  -3.1256
 SV6  HBLA  H  HCH2  0   0.211   2.5233   3.2539  -2.2916
 SV6  HBM   H  HCH2  0   0.231   4.3877   2.8028  -0.7396
 SV6  HBMA  H  HCH2  0   0.216   5.0280   1.5725  -1.8214
 SV6  HNAC  H  HNH1  0   0.402   1.8031   0.9746   1.6363
 SV6  HAW   H  HCH1  0   0.280   0.7925  -1.7776   1.7293
 SV6  HBC   H  HCH3  0   0.239  -0.9457   1.2912   3.2790
 SV6  HBCA  H  HCH3  0   0.228  -0.3490   0.8800   4.8823
 SV6  HBCB  H  HCH3  0   0.223   0.7658   1.4843   3.6680
 SV6  HBD   H  HCH3  0   0.227  -0.9650  -2.4741   3.3948
 SV6  HBDA  H  HCH3  0   0.239  -1.4781  -1.3264   4.6232
 SV6  HBDB  H  HCH3  0   0.249  -1.9459  -1.0727   2.9465
 SV6  HBA   H  HCH3  0   0.232   2.1603  -0.6018   4.2541
 SV6  HBAA  H  HCH3  0   0.231   0.9095  -1.2260   5.3239
 SV6  HBAB  H  HCH3  0   0.225   1.4913  -2.2138   3.9830
 SV6  HA    H  HCH1  0   0.278  -1.5916   0.2509  -1.4388
 SV6  HB    H  HCH1  0   0.270  -3.6633  -1.5430  -1.7867
 SV6  HG    H  HCH1  0   0.265  -3.2476  -2.9227   0.1871
 SV6  HBE   H  HCH2  0   0.247  -2.0567  -1.5234  -3.6071
 SV6  HBEA  H  HCH2  0   0.228  -0.7250  -1.9041  -2.5264
 SV6  HBF   H  HCH2  0   0.230  -2.9836  -3.7343  -3.4161
 SV6  HBFA  H  HCH2  0   0.237  -1.2731  -4.1099  -3.3620
 SV6  HD1   H  HCH2  0   0.247  -0.2586  -2.8541  -0.2458
 SV6  HD1A  H  HCH2  0   0.267  -1.1745  -2.8181   1.2609
 SV6  HD2   H  HCH2  0   0.236  -1.4264  -4.7009  -1.0590
 SV6  HD2A  H  HCH2  0   0.240  -3.1528  -4.7294  -1.3238
 SV6  HNAA  H  HNH1  0   0.406  -7.1018   0.6987   0.8009
 SV6  HNAE  H  HNH1  0   0.395  -3.2812   1.6077  -1.5361
 SV6  HAH   H  HCH1  0   0.259  -5.0553   1.8169   0.8128
 SV6  HAI   H  HCH1  0   0.256  -6.8456   2.6033  -0.6791
 SV6  HAJ   H  HCH2  0   0.227  -4.0740   4.0035  -1.0669
 SV6  HAJA  H  HCH2  0   0.227  -5.2310   4.2164   0.2326
 SV6  HAK   H  HCH2  0   0.212  -3.5125   3.4266   1.8827
 SV6  HAKA  H  HCH2  0   0.231  -2.3503   3.2601   0.5902
 SV6  HAL   H  HCH3  0   0.216  -3.6920   5.8937   1.4136
 SV6  HALA  H  HCH3  0   0.227  -2.0293   5.4319   1.7640
 SV6  HALB  H  HCH3  0   0.217  -2.5296   5.7245   0.1020
 SV6  HAN   H  HCH1  0   0.268  -8.3795  -1.5314  -0.1210
 SV6  HAO   H  HCH2  0   0.255  -6.6587  -3.3170  -0.3213
 SV6  HAOA  H  HCH2  0   0.266  -5.3391  -2.0784  -0.1068
 SV6  HAP   H  HCH2  0   0.259  -6.2447  -1.4334   2.1164
 SV6  HAPA  H  HCH2  0   0.258  -7.5874  -2.6574   1.9576
 SV6  HOBR  H  HOH1  0   0.445  -5.7094   1.6057  -2.9398

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
 SV6  O    C     double    1.231  0.020  1.231
 SV6  C    CA    single    1.525  0.021  1.525
 SV6  C    NAE   single    1.342  0.020  1.342
 SV6  CD1  N     single    1.458  0.020  1.458
 SV6  N    CAV   single    1.339  0.020  1.339
 SV6  N    CA    single    1.458  0.019  1.458
 SV6  CB   CA    single    1.521  0.033  1.521
 SV6  CA   HA    single    0.970  0.020  0.970
 SV6  CG   CB    single    1.534  0.020  1.534
 SV6  CB   CBE   single    1.529  0.020  1.529
 SV6  CB   HB    single    0.970  0.020  1.090
 SV6  CD1  CG    single    1.530  0.020  1.530
 SV6  CG   CD2   single    1.536  0.020  1.536
 SV6  CG   HG    single    0.970  0.020  1.090
 SV6  CAN  NAA   single    1.426  0.020  1.426
 SV6  NAA  CAM   single    1.336  0.020  1.336
 SV6  NAA  HNAA  single    0.860  0.020  1.020
 SV6  CAW  NAC   single    1.447  0.020  1.447
 SV6  CAX  NAC   single    1.346  0.020  1.346
 SV6  NAC  HNAC  single    0.890  0.020  1.040
 SV6  CBB  NAD   single    1.337  0.020  1.337
 SV6  NAD  CAY   single    1.437  0.020  1.437
 SV6  NAD  HNAD  single    0.860  0.020  1.020
 SV6  CAH  NAE   single    1.446  0.020  1.446
 SV6  NAE  HNAE  single    0.860  0.020  1.020
 SV6  CBO  NAF   aromatic  1.321  0.020  1.321
 SV6  NAF  CBN   aromatic  1.327  0.020  1.327
 SV6  CBP  NAG   aromatic  1.324  0.020  1.324
 SV6  NAG  CBQ   aromatic  1.326  0.020  1.326
 SV6  CAH  CAI   single    1.538  0.020  1.538
 SV6  CAH  CAJ   single    1.527  0.020  1.527
 SV6  CAH  HAH   single    0.970  0.020  1.090
 SV6  CAM  CAI   single    1.530  0.020  1.530
 SV6  OBR  CAI   single    1.397  0.020  1.397
 SV6  CAI  HAI   single    0.970  0.020  1.090
 SV6  CAK  CAJ   single    1.524  0.020  1.524
 SV6  CAJ  HAJ   single    0.970  0.020  1.090
 SV6  CAJ  HAJA  single    0.970  0.020  1.090
 SV6  CAK  CAL   single    1.522  0.020  1.522
 SV6  CAK  HAK   single    0.970  0.020  1.090
 SV6  CAK  HAKA  single    0.970  0.020  1.090
 SV6  CAL  HAL   single    0.970  0.020  1.090
 SV6  CAL  HALA  single    0.970  0.020  1.090
 SV6  CAL  HALB  single    0.970  0.020  1.090
 SV6  CAM  OBS   double    1.224  0.020  1.224
 SV6  CAP  CAN   single    1.496  0.020  1.496
 SV6  CAO  CAN   single    1.494  0.020  1.494
 SV6  CAN  HAN   single    0.970  0.020  1.090
 SV6  CAP  CAO   single    1.496  0.020  1.496
 SV6  CAO  HAO   single    0.970  0.020  1.090
 SV6  CAO  HAOA  single    0.970  0.020  1.090
 SV6  CAP  HAP   single    0.970  0.020  1.090
 SV6  CAP  HAPA  single    0.970  0.020  1.090
 SV6  CAW  CAV   single    1.532  0.020  1.532
 SV6  CAV  OBT   double    1.226  0.020  1.226
 SV6  CAZ  CAW   single    1.551  0.020  1.551
 SV6  CAW  HAW   single    0.970  0.020  1.090
 SV6  OBU  CAX   double    1.220  0.020  1.220
 SV6  CAX  CAY   single    1.527  0.020  1.527
 SV6  CAY  CBH   single    1.546  0.020  1.546
 SV6  CAY  HAY   single    0.970  0.020  1.090
 SV6  CBA  CAZ   single    1.531  0.020  1.531
 SV6  CBD  CAZ   single    1.530  0.020  1.530
 SV6  CAZ  CBC   single    1.529  0.020  1.529
 SV6  CBA  HBA   single    0.970  0.020  1.090
 SV6  CBA  HBAA  single    0.970  0.020  1.090
 SV6  CBA  HBAB  single    0.970  0.020  1.090
 SV6  CBN  CBB   single    1.501  0.020  1.501
 SV6  CBB  OBW   double    1.222  0.020  1.222
 SV6  CBC  HBC   single    0.970  0.020  1.090
 SV6  CBC  HBCA  single    0.970  0.020  1.090
 SV6  CBC  HBCB  single    0.970  0.020  1.090
 SV6  CBD  HBD   single    0.970  0.020  1.090
 SV6  CBD  HBDA  single    0.970  0.020  1.090
 SV6  CBD  HBDB  single    0.970  0.020  1.090
 SV6  CBF  CBE   single    1.530  0.020  1.530
 SV6  CBE  HBE   single    0.970  0.020  1.090
 SV6  CBE  HBEA  single    0.970  0.020  1.090
 SV6  CD2  CBF   single    1.545  0.020  1.545
 SV6  CBF  HBF   single    0.970  0.020  1.090
 SV6  CBF  HBFA  single    0.970  0.020  1.090
 SV6  CBH  CBM   single    1.528  0.020  1.528
 SV6  CBH  CBI   single    1.530  0.020  1.530
 SV6  CBH  HBH   single    0.970  0.020  1.090
 SV6  CBI  CBJ   single    1.525  0.020  1.525
 SV6  CBI  HBI   single    0.970  0.020  1.090
 SV6  CBI  HBIA  single    0.970  0.020  1.090
 SV6  CBJ  CBK   single    1.525  0.020  1.525
 SV6  CBJ  HBJ   single    0.970  0.020  1.090
 SV6  CBJ  HBJA  single    0.970  0.020  1.090
 SV6  CBL  CBK   single    1.525  0.020  1.525
 SV6  CBK  HBK   single    0.970  0.020  1.090
 SV6  CBK  HBKA  single    0.970  0.020  1.090
 SV6  CBM  CBL   single    1.526  0.020  1.526
 SV6  CBL  HBL   single    0.970  0.020  1.090
 SV6  CBL  HBLA  single    0.970  0.020  1.090
 SV6  CBM  HBM   single    0.970  0.020  1.090
 SV6  CBM  HBMA  single    0.970  0.020  1.090
 SV6  CBQ  CBN   aromatic  1.389  0.020  1.389
 SV6  CBP  CBO   aromatic  1.391  0.020  1.391
 SV6  CBO  HBO   single    0.930  0.020  1.080
 SV6  CBP  HBP   single    0.930  0.020  1.080
 SV6  CBQ  HBQ   single    0.930  0.020  1.080
 SV6  OBR  HOBR  single    0.850  0.020  0.980
 SV6  CD1  HD1   single    0.970  0.020  1.090
 SV6  CD1  HD1A  single    0.970  0.020  1.090
 SV6  CD2  HD2   single    0.970  0.020  1.090
 SV6  CD2  HD2A  single    0.970  0.020  1.090

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
 SV6  NAF   CBN  CBQ   121.29  3.000
 SV6  CBQ   CBN  CBB   120.23  3.000
 SV6  NAF   CBN  CBB   118.47  3.000
 SV6  HBO   CBO  NAF   117.83  3.000
 SV6  HBO   CBO  CBP   121.05  3.000
 SV6  NAF   CBO  CBP   121.12  3.000
 SV6  HBP   CBP  NAG   117.76  3.000
 SV6  HBP   CBP  CBO   120.57  3.000
 SV6  NAG   CBP  CBO   121.67  3.000
 SV6  NAD   CBB  OBW   125.28  3.000
 SV6  OBW   CBB  CBN   120.70  3.000
 SV6  NAD   CBB  CBN   114.03  3.000
 SV6  HBQ   CBQ  NAG   117.45  3.000
 SV6  HBQ   CBQ  CBN   121.18  3.000
 SV6  NAG   CBQ  CBN   121.36  3.000
 SV6  CBO   NAF  CBN   117.48  3.000
 SV6  CBQ   NAG  CBP   117.07  3.000
 SV6  HNAD  NAD  CAY   118.56  3.000
 SV6  HNAD  NAD  CBB   117.15  3.000
 SV6  CAY   NAD  CBB   124.06  3.000
 SV6  HAY   CAY  CBH   108.17  3.000
 SV6  HAY   CAY  CAX   109.12  3.000
 SV6  CBH   CAY  CAX   109.13  3.000
 SV6  HAY   CAY  NAD   108.07  3.000
 SV6  CBH   CAY  NAD   113.02  3.000
 SV6  CAX   CAY  NAD   109.26  3.000
 SV6  NAC   CAX  OBU   124.17  3.000
 SV6  OBU   CAX  CAY   122.13  3.000
 SV6  NAC   CAX  CAY   113.62  3.000
 SV6  HBH   CBH  CBM   107.06  3.000
 SV6  HBH   CBH  CBI   107.41  3.000
 SV6  CBM   CBH  CBI   110.45  3.000
 SV6  HBH   CBH  CAY   106.76  3.000
 SV6  CBI   CBH  CAY   113.15  3.000
 SV6  CBM   CBH  CAY   111.66  3.000
 SV6  HBIA  CBI  HBI   106.72  3.000
 SV6  HBIA  CBI  CBJ   109.27  3.000
 SV6  HBI   CBI  CBJ   109.06  3.000
 SV6  HBIA  CBI  CBH   111.10  3.000
 SV6  HBI   CBI  CBH   109.52  3.000
 SV6  CBJ   CBI  CBH   111.05  3.000
 SV6  HBJA  CBJ  HBJ   106.66  3.000
 SV6  HBJA  CBJ  CBK   109.39  3.000
 SV6  HBJ   CBJ  CBK   110.42  3.000
 SV6  HBJA  CBJ  CBI   109.07  3.000
 SV6  HBJ   CBJ  CBI   109.76  3.000
 SV6  CBK   CBJ  CBI   111.43  3.000
 SV6  HBKA  CBK  HBK   106.59  3.000
 SV6  HBKA  CBK  CBL   110.34  3.000
 SV6  HBK   CBK  CBL   109.29  3.000
 SV6  HBKA  CBK  CBJ   110.30  3.000
 SV6  HBK   CBK  CBJ   109.22  3.000
 SV6  CBL   CBK  CBJ   111.00  3.000
 SV6  HBLA  CBL  HBL   106.57  3.000
 SV6  HBLA  CBL  CBM   109.17  3.000
 SV6  HBL   CBL  CBM   109.91  3.000
 SV6  HBLA  CBL  CBK   109.23  3.000
 SV6  HBL   CBL  CBK   110.36  3.000
 SV6  CBM   CBL  CBK   111.47  3.000
 SV6  HBMA  CBM  HBM   107.01  3.000
 SV6  HBMA  CBM  CBL   109.31  3.000
 SV6  HBM   CBM  CBL   110.08  3.000
 SV6  HBMA  CBM  CBH   109.47  3.000
 SV6  HBM   CBM  CBH   109.92  3.000
 SV6  CBL   CBM  CBH   110.97  3.000
 SV6  HNAC  NAC  CAW   115.70  3.000
 SV6  HNAC  NAC  CAX   117.36  3.000
 SV6  CAW   NAC  CAX   123.32  3.000
 SV6  HAW   CAW  CAV   110.77  3.000
 SV6  HAW   CAW  CAZ   107.19  3.000
 SV6  CAV   CAW  CAZ   113.57  3.000
 SV6  HAW   CAW  NAC   106.57  3.000
 SV6  CAZ   CAW  NAC   112.73  3.000
 SV6  CAV   CAW  NAC   105.83  3.000
 SV6  CBA   CAZ  CBD   108.74  3.000
 SV6  CBD   CAZ  CBC   109.21  3.000
 SV6  CBA   CAZ  CBC   109.27  3.000
 SV6  CBC   CAZ  CAW   112.58  3.000
 SV6  CBD   CAZ  CAW   109.11  3.000
 SV6  CBA   CAZ  CAW   107.86  3.000
 SV6  HBCB  CBC  HBCA  107.05  3.000
 SV6  HBCB  CBC  HBC   108.15  3.000
 SV6  HBCA  CBC  HBC   107.59  3.000
 SV6  HBCB  CBC  CAZ   112.28  3.000
 SV6  HBCA  CBC  CAZ   109.29  3.000
 SV6  HBC   CBC  CAZ   112.24  3.000
 SV6  HBDB  CBD  HBDA  107.38  3.000
 SV6  HBDB  CBD  HBD   108.15  3.000
 SV6  HBDA  CBD  HBD   107.21  3.000
 SV6  HBDB  CBD  CAZ   112.55  3.000
 SV6  HBDA  CBD  CAZ   109.92  3.000
 SV6  HBD   CBD  CAZ   111.41  3.000
 SV6  HBAB  CBA  HBAA  107.78  3.000
 SV6  HBAB  CBA  HBA   108.04  3.000
 SV6  HBAA  CBA  HBA   107.55  3.000
 SV6  HBAB  CBA  CAZ   111.35  3.000
 SV6  HBAA  CBA  CAZ   109.98  3.000
 SV6  HBA   CBA  CAZ   111.97  3.000
 SV6  N     CAV  OBT   121.17  3.000
 SV6  OBT   CAV  CAW   119.74  3.000
 SV6  N     CAV  CAW   119.05  3.000
 SV6  NAE   C    CA    114.12  3.000
 SV6  NAE   C    O     124.39  3.000
 SV6  CA    C    O     120.80  1.700
 SV6  CD1   N    CA    113.21  3.000
 SV6  CA    N    CAV   118.67  3.000
 SV6  CD1   N    CAV   128.10  3.000
 SV6  HA    CA   CB    109.00  3.000
 SV6  HA    CA   N     110.00  3.000
 SV6  CB    CA   N     110.40  1.500
 SV6  HA    CA   C     110.00  3.000
 SV6  CB    CA   C     110.50  1.500
 SV6  N     CA   C     111.00  2.800
 SV6  HB    CB   CBE   109.57  3.000
 SV6  HB    CB   CG    112.29  3.000
 SV6  CBE   CB   CG    103.18  3.000
 SV6  HB    CB   CA    111.57  3.000
 SV6  CBE   CB   CA    114.71  3.000
 SV6  CG    CB   CA    105.20  3.000
 SV6  HG    CG   CD2   112.34  3.000
 SV6  HG    CG   CD1   109.00  3.000
 SV6  CD2   CG   CD1   114.10  3.000
 SV6  HG    CG   CB    111.96  3.000
 SV6  CD2   CG   CB    106.05  3.000
 SV6  CD1   CG   CB    103.03  3.000
 SV6  HBEA  CBE  HBE   106.95  3.000
 SV6  HBEA  CBE  CBF   110.67  3.000
 SV6  HBE   CBE  CBF   112.96  3.000
 SV6  HBEA  CBE  CB    110.34  3.000
 SV6  HBE   CBE  CB    112.47  3.000
 SV6  CBF   CBE  CB    103.50  3.000
 SV6  HBFA  CBF  HBF   106.83  3.000
 SV6  HBFA  CBF  CD2   112.57  3.000
 SV6  HBF   CBF  CD2   109.92  3.000
 SV6  HBFA  CBF  CBE   112.35  3.000
 SV6  HBF   CBF  CBE   109.50  3.000
 SV6  CD2   CBF  CBE   105.68  3.000
 SV6  HD1A  CD1  HD1   107.83  3.000
 SV6  HD1A  CD1  CG    111.26  3.000
 SV6  HD1   CD1  CG    111.30  3.000
 SV6  HD1A  CD1  N     111.70  3.000
 SV6  HD1   CD1  N     110.48  3.000
 SV6  CG    CD1  N     104.30  3.000
 SV6  HD2A  CD2  HD2   106.39  3.000
 SV6  HD2A  CD2  CBF   110.94  3.000
 SV6  HD2   CD2  CBF   111.74  3.000
 SV6  HD2A  CD2  CG    111.11  3.000
 SV6  HD2   CD2  CG    110.92  3.000
 SV6  CBF   CD2  CG    105.83  3.000
 SV6  HNAA  NAA  CAN   117.71  3.000
 SV6  HNAA  NAA  CAM   118.55  3.000
 SV6  CAN   NAA  CAM   123.72  3.000
 SV6  HNAE  NAE  CAH   116.98  3.000
 SV6  HNAE  NAE  C     118.14  3.000
 SV6  CAH   NAE  C     124.76  3.000
 SV6  HAH   CAH  CAJ   107.92  3.000
 SV6  HAH   CAH  CAI   108.51  3.000
 SV6  CAJ   CAH  CAI   112.08  3.000
 SV6  HAH   CAH  NAE   107.21  3.000
 SV6  CAJ   CAH  NAE   111.08  3.000
 SV6  CAI   CAH  NAE   109.87  3.000
 SV6  HAI   CAI  OBR   109.47  3.000
 SV6  HAI   CAI  CAM   108.78  3.000
 SV6  OBR   CAI  CAM   109.19  3.000
 SV6  HAI   CAI  CAH   108.03  3.000
 SV6  OBR   CAI  CAH   111.24  3.000
 SV6  CAM   CAI  CAH   110.08  3.000
 SV6  HAJA  CAJ  HAJ   106.39  3.000
 SV6  HAJA  CAJ  CAK   109.39  3.000
 SV6  HAJ   CAJ  CAK   109.82  3.000
 SV6  HAJA  CAJ  CAH   108.10  3.000
 SV6  HAJ   CAJ  CAH   110.03  3.000
 SV6  CAK   CAJ  CAH   112.89  3.000
 SV6  HAKA  CAK  HAK   105.99  3.000
 SV6  HAKA  CAK  CAL   109.63  3.000
 SV6  HAK   CAK  CAL   109.65  3.000
 SV6  HAKA  CAK  CAJ   109.78  3.000
 SV6  HAK   CAK  CAJ   109.34  3.000
 SV6  CAL   CAK  CAJ   112.27  3.000
 SV6  HALB  CAL  HALA  107.54  3.000
 SV6  HALB  CAL  HAL   107.50  3.000
 SV6  HALA  CAL  HAL   107.58  3.000
 SV6  HALB  CAL  CAK   111.22  3.000
 SV6  HALA  CAL  CAK   111.40  3.000
 SV6  HAL   CAL  CAK   111.40  3.000
 SV6  OBS   CAM  CAI   119.83  3.000
 SV6  OBS   CAM  NAA   124.34  3.000
 SV6  CAI   CAM  NAA   115.82  3.000
 SV6  HAN   CAN  CAP   117.10  3.000
 SV6  HAN   CAN  CAO   117.04  3.000
 SV6  CAP   CAN  CAO    60.06  3.000
 SV6  HAN   CAN  NAA   114.99  3.000
 SV6  CAO   CAN  NAA   119.18  3.000
 SV6  CAP   CAN  NAA   117.56  3.000
 SV6  HAOA  CAO  HAO   114.86  3.000
 SV6  HAOA  CAO  CAP   117.26  3.000
 SV6  HAO   CAO  CAP   119.07  3.000
 SV6  HAOA  CAO  CAN   117.21  3.000
 SV6  HAO   CAO  CAN   117.56  3.000
 SV6  CAP   CAO  CAN    60.04  3.000
 SV6  HAPA  CAP  HAP   114.84  3.000
 SV6  HAPA  CAP  CAO   119.10  3.000
 SV6  HAP   CAP  CAO   117.20  3.000
 SV6  HAPA  CAP  CAN   117.70  3.000
 SV6  HAP   CAP  CAN   117.22  3.000
 SV6  CAO   CAP  CAN    59.90  3.000
 SV6  HOBR  OBR  CAI   106.48  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
 SV6  CONST_01  CBP   CBO  NAF  CBN     0.00   0.0  0
 SV6  CONST_02  CBP   NAG  CBQ  CBN     0.00   0.0  0
 SV6  CONST_03  CBQ   CBN  NAF  CBO     0.00   0.0  0
 SV6  CONST_04  CBQ   NAG  CBP  CBO     0.00   0.0  0
 SV6  CONST_05  NAG   CBP  CBO  NAF     0.00   0.0  0
 SV6  CONST_06  NAG   CBQ  CBN  NAF     0.00   0.0  0
 SV6  CONST_07  CBB   CBN  NAF  CBO   180.00   0.0  0
 SV6  CONST_08  NAG   CBQ  CBN  CBB   180.00   0.0  0
 SV6  CONST_09  HBO   CBO  NAF  CBN   180.00   0.0  0
 SV6  CONST_10  HBQ   CBQ  NAG  CBP   180.00   0.0  0
 SV6  CONST_11  HBP   CBP  NAG  CBQ   180.00   0.0  0
 SV6  CONST_12  CD1   N    CAV  CAW     0.00   0.0  0
 SV6  CONST_13  CA    N    CAV  CAW   180.00   0.0  0
 SV6  CONST_14  CD1   N    CAV  OBT   180.00   0.0  0
 SV6  CONST_15  CA    N    CAV  OBT     0.00   0.0  0
 SV6  CONST_16  CAY   NAD  CBB  CBN   180.00   0.0  0
 SV6  CONST_17  CAH   NAE  C    CA    180.00   0.0  0
 SV6  CONST_18  CAN   NAA  CAM  CAI   180.00   0.0  0
 SV6  CONST_19  OBS   CAM  NAA  CAN     0.00   0.0  0
 SV6  CONST_20  HNAD  NAD  CBB  CBN     0.00   0.0  0
 SV6  CONST_21  HNAE  NAE  C    CA      0.00   0.0  0
 SV6  CONST_22  CAY   NAD  CBB  OBW     0.00   0.0  0
 SV6  CONST_25  CAH   NAE  C    O       0.00   0.0  0
 SV6  CONST_26  HNAC  NAC  CAX  CAY     0.00   0.0  0
 SV6  CONST_27  HNAA  NAA  CAM  CAI     0.00   0.0  0
 SV6  Var_01    CBK   CBL  CBM  CBH   -56.13  30.0  1
 SV6  Var_02    CBK   CBJ  CBI  CBH    56.00  30.0  1
 SV6  Var_03    CBL   CBK  CBJ  CBI   -55.03  30.0  1
 SV6  Var_04    CBM   CBL  CBK  CBJ    55.11  30.0  1
 SV6  Var_05    CG    CD1  N    CA    -12.76  30.0  1
 SV6  Var_06    CD2   CBF  CBE  CB    -32.80  30.0  1
 SV6  Var_07    CBE   CBF  CD2  CG     12.76  30.0  1
 SV6  Var_08    CAO   CAP  CAN  NAA  -109.51  30.0  1
 SV6  Var_09    HAO   CAO  CAP  CAN  -106.89  30.0  1
 SV6  Var_10    NAD   CBB  CBN  CBQ   178.92  30.0  2
 SV6  Var_11    CAP   CAN  NAA  CAM   131.83  30.0  1
 SV6  Var_12    CAL   CAK  CAJ  CAH  -177.16  30.0  1
 SV6  Var_13    HBA   CBA  CAZ  CAW    66.62  30.0  3
 SV6  Var_14    HBD   CBD  CAZ  CAW    62.04  30.0  3
 SV6  Var_15    HBC   CBC  CAZ  CAW    65.44  30.0  3
 SV6  Var_16    HAL   CAL  CAK  CAJ    60.08  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
 SV6  chir_01  CAY  NAD  CAX  CBH  positiv
 SV6  chir_02  CBH  CBI  CBM  CAY  positiv
 SV6  chir_03  CAW  NAC  CAZ  CAV  negativ
 SV6  chir_04  CA   N    C    CB   positiv
 SV6  chir_05  CB   CA   CG   CBE  positiv
 SV6  chir_06  CG   CB   CD1  CD2  positiv
 SV6  chir_07  CAH  NAE  CAI  CAJ  positiv
 SV6  chir_08  CAI  OBR  CAH  CAM  positiv
 SV6  chir_09  CAN  NAA  CAP  CAO  both

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
 SV6  plan-1  CBN   0.020
 SV6  plan-1  CBO   0.020
 SV6  plan-1  CBP   0.020
 SV6  plan-1  CBB   0.020
 SV6  plan-1  CBQ   0.020
 SV6  plan-1  NAF   0.020
 SV6  plan-1  NAG   0.020
 SV6  plan-1  HBQ   0.020
 SV6  plan-1  HBO   0.020
 SV6  plan-1  HBP   0.020
 SV6  plan-2  CAY   0.020
 SV6  plan-2  CAX   0.020
 SV6  plan-2  OBU   0.020
 SV6  plan-2  NAC   0.020
 SV6  plan-2  CAW   0.020
 SV6  plan-2  HNAC  0.020
 SV6  plan-3  CAW   0.020
 SV6  plan-3  CAV   0.020
 SV6  plan-3  OBT   0.020
 SV6  plan-3  N     0.020
 SV6  plan-3  CA    0.020
 SV6  plan-3  CD1   0.020
 SV6  plan-4  C     0.020
 SV6  plan-4  O     0.020
 SV6  plan-4  CA    0.020
 SV6  plan-4  NAE   0.020
 SV6  plan-4  CAH   0.020
 SV6  plan-4  HNAE  0.020
 SV6  plan-5  NAA   0.020
 SV6  plan-5  CAI   0.020
 SV6  plan-5  CAM   0.020
 SV6  plan-5  CAN   0.020
 SV6  plan-5  OBS   0.020
 SV6  plan-5  HNAA  0.020
 SV6  plan-6  CBN   0.020
 SV6  plan-6  CBB   0.020
 SV6  plan-6  OBW   0.020
 SV6  plan-6  NAD   0.020
 SV6  plan-6  CAY   0.020
 SV6  plan-6  HNAD  0.020

