# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 18:06:27 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (2S)-2-[[(2S)-6-azanyl-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
#
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
 LSW  LSW  '(2S)-2-[[(2S)-6-azanyl-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid'  ligand  68  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LSW
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
 LSW  C     C  C      0   0.408  -0.1631   2.0627  -2.3303
 LSW  N     N  NH1    0  -0.598  -0.6702   1.6251   0.0805
 LSW  O     O  O      0  -0.594   0.1173   3.2244  -1.9780
 LSW  CA    C  CH1    0  -0.207  -0.6074   1.0417  -1.2517
 LSW  CB    C  CH2    0  -0.438  -1.9553   0.4271  -1.6243
 LSW  NAA   N  NH2    0  -0.801  -0.4035   7.4861   3.2900
 LSW  OAC   O  O      0  -0.595   4.8468   1.2763   2.0364
 LSW  OAD   O  O      0  -0.504   0.4809  -0.3360   1.8089
 LSW  OAF   O  OC    -1  -0.608   5.2821  -0.5631   3.2199
 LSW  CAG   C  CR16   0  -0.277  -5.9388  -2.5940  -2.3084
 LSW  CAH   C  CR16   0  -0.242  -4.7147  -2.8847  -2.8985
 LSW  CAI   C  CR16   0  -0.240  -5.9835  -1.7371  -1.2167
 LSW  CAJ   C  CR16   0  -0.282   0.3295  -2.6186  -3.0514
 LSW  CAK   C  CR16   0  -0.246   1.2798  -1.5888  -2.9652
 LSW  CAL   C  CR16   0  -0.312  -3.5490  -2.3204  -2.3995
 LSW  CAM   C  CR16   0  -0.321  -4.8128  -1.1759  -0.7216
 LSW  CAN   C  CR16   0  -0.313   0.1754  -3.5405  -2.0332
 LSW  CAO   C  CR16   0  -0.366   2.1034  -1.4726  -1.8631
 LSW  CAP   C  CR15   0  -0.094   2.0784  -3.6677   1.0139
 LSW  CAQ   C  CH2    0  -0.272  -0.4075   6.5556   2.1693
 LSW  CAR   C  CH2    0  -0.427   0.0714   5.1764   2.5945
 LSW  CAS   C  CH2    0  -0.400   0.0808   4.1794   1.4437
 LSW  CAT   C  CH2    0  -0.527  -2.3176  -0.8144  -0.8015
 LSW  CAU   C  CH2    0  -0.416   0.5354   2.7914   1.8711
 LSW  CAW   C  CH2    0  -0.535   3.7784  -1.7658   0.9865
 LSW  NAX   N  NH1    0  -0.614   2.5283   0.3710   1.1434
 LSW  CBB   C  C      0   0.415   4.6027   0.1194   2.4311
 LSW  CBC   C  C      0   0.554   1.1973   0.4875   1.2532
 LSW  CBD   C  CR6    0   0.143  -3.5787  -1.4585  -1.3033
 LSW  CBE   C  CR5    0   0.051   2.6595  -2.5794   0.4283
 LSW  CBF   C  CR56   0   0.355   1.0030  -3.4115  -0.9189
 LSW  CBG   C  CR56   0   0.024   1.9784  -2.3937  -0.8179
 LSW  CBI   C  CH1    0  -0.211   0.6193   1.7984   0.7056
 LSW  CBJ   C  CH1    0  -0.199   3.3417  -0.5789   1.8622
 LSW  OXT   O  OC    -1  -0.615  -0.1055   1.6174  -3.4971
 LSW  NXZ   N  NR15   0  -0.693   1.0823  -4.1626   0.2165
 LSW  HN    H  HNH1   0   0.331  -1.2136   1.0197   0.6848
 LSW  HA    H  HCH1   0   0.246   0.1244   0.2187  -1.3010
 LSW  HB    H  HCH2   0   0.210  -2.7493   1.1774  -1.5303
 LSW  HBA   H  HCH2   0   0.231  -1.9102   0.1414  -2.6750
 LSW  HNAA  H  HNH2   0   0.335   0.5526   7.6595   3.5757
 LSW  HNAB  H  HNH2   0   0.344  -0.7620   8.3825   2.9867
 LSW  HAG   H  HCR6   0   0.250  -6.8493  -3.0346  -2.6940
 LSW  HAH   H  HCR6   0   0.249  -4.6676  -3.5547  -3.7478
 LSW  HAI   H  HCR6   0   0.250  -6.9316  -1.5072  -0.7469
 LSW  HAJ   H  HCR6   0   0.237  -0.3035  -2.6843  -3.9279
 LSW  HAK   H  HCR6   0   0.232   1.3349  -0.8524  -3.7551
 LSW  HAL   H  HCR6   0   0.249  -2.5969  -2.5529  -2.8628
 LSW  HAM   H  HCR6   0   0.242  -4.8589  -0.5085   0.1317
 LSW  HAN   H  HCR6   0   0.249  -0.5650  -4.3286  -2.0966
 LSW  HAO   H  HCR6   0   0.229   2.8240  -0.6668  -1.7986
 LSW  HAP   H  HCR5   0   0.270   2.3065  -4.1378   1.9584
 LSW  HAQ   H  HCH2   0   0.209  -1.4329   6.4765   1.7966
 LSW  HAQA  H  HCH2   0   0.185   0.2003   6.8937   1.3168
 LSW  HAR   H  HCH2   0   0.205   1.0803   5.2584   3.0159
 LSW  HARA  H  HCH2   0   0.207  -0.5695   4.8107   3.4039
 LSW  HAS   H  HCH2   0   0.209  -0.9156   4.1071   1.0032
 LSW  HASA  H  HCH2   0   0.206   0.7327   4.5420   0.6432
 LSW  HAT   H  HCH2   0   0.259  -1.4827  -1.5189  -0.8569
 LSW  HATA  H  HCH2   0   0.227  -2.4440  -0.5602   0.2541
 LSW  HAU   H  HCH2   0   0.215   1.5190   2.8604   2.3489
 LSW  HAUA  H  HCH2   0   0.211  -0.1449   2.3975   2.6348
 LSW  HAW   H  HCH2   0   0.238   4.4227  -2.4026   1.5953
 LSW  HAWA  H  HCH2   0   0.225   4.4012  -1.3851   0.1702
 LSW  HNAX  H  HNH1   0   0.375   3.0414   1.1614   0.7812
 LSW  HBI   H  HCH1   0   0.235   1.3000   2.2185  -0.0379
 LSW  HBJ   H  HCH1   0   0.233   2.7528  -0.9722   2.6947
 LSW  HNXZ  H  HNR5   0   0.401   0.5320  -4.9790   0.4207

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
 LSW  O    C     deloc     1.246  0.020  1.246
 LSW  C    CA    single    1.550  0.020  1.550
 LSW  C    OXT   deloc     1.250  0.020  1.250
 LSW  CBI  N     single    1.443  0.020  1.443
 LSW  N    CA    single    1.456  0.020  1.456
 LSW  N    HN    single    0.890  0.020  1.040
 LSW  CA   CB    single    1.528  0.020  1.528
 LSW  CA   HA    single    0.970  0.020  1.090
 LSW  CB   CAT   single    1.533  0.020  1.533
 LSW  CB   HB    single    0.970  0.020  1.090
 LSW  CB   HBA   single    0.970  0.020  1.090
 LSW  CAQ  NAA   single    1.457  0.020  1.457
 LSW  NAA  HNAA  single    0.890  0.020  1.040
 LSW  NAA  HNAB  single    0.890  0.020  1.040
 LSW  OAC  CBB   deloc     1.246  0.020  1.246
 LSW  CBC  OAD   double    1.225  0.020  1.225
 LSW  CBB  OAF   deloc     1.245  0.020  1.245
 LSW  CAH  CAG   aromatic  1.390  0.020  1.390
 LSW  CAI  CAG   aromatic  1.389  0.020  1.389
 LSW  CAG  HAG   single    0.930  0.020  1.080
 LSW  CAL  CAH   aromatic  1.388  0.020  1.388
 LSW  CAH  HAH   single    0.930  0.020  1.080
 LSW  CAM  CAI   aromatic  1.389  0.020  1.389
 LSW  CAI  HAI   single    0.930  0.020  1.080
 LSW  CAN  CAJ   aromatic  1.382  0.020  1.382
 LSW  CAJ  CAK   aromatic  1.404  0.020  1.404
 LSW  CAJ  HAJ   single    0.930  0.020  1.080
 LSW  CAO  CAK   aromatic  1.381  0.020  1.381
 LSW  CAK  HAK   single    0.930  0.020  1.080
 LSW  CBD  CAL   aromatic  1.395  0.020  1.395
 LSW  CAL  HAL   single    0.930  0.020  1.080
 LSW  CBD  CAM   aromatic  1.393  0.020  1.393
 LSW  CAM  HAM   single    0.930  0.020  1.080
 LSW  CBF  CAN   aromatic  1.394  0.020  1.394
 LSW  CAN  HAN   single    0.930  0.020  1.080
 LSW  CBG  CAO   aromatic  1.399  0.020  1.399
 LSW  CAO  HAO   single    0.930  0.020  1.080
 LSW  CAP  NXZ   aromatic  1.369  0.020  1.369
 LSW  CAP  CBE   aromatic  1.366  0.020  1.366
 LSW  CAP  HAP   single    0.930  0.020  1.080
 LSW  CAQ  CAR   single    1.521  0.020  1.521
 LSW  CAQ  HAQ   single    0.970  0.020  1.090
 LSW  CAQ  HAQA  single    0.970  0.020  1.090
 LSW  CAR  CAS   single    1.523  0.020  1.523
 LSW  CAR  HAR   single    0.970  0.020  1.090
 LSW  CAR  HARA  single    0.970  0.020  1.090
 LSW  CAS  CAU   single    1.522  0.020  1.522
 LSW  CAS  HAS   single    0.970  0.020  1.090
 LSW  CAS  HASA  single    0.970  0.020  1.090
 LSW  CAT  CBD   single    1.502  0.020  1.502
 LSW  CAT  HAT   single    0.970  0.020  1.090
 LSW  CAT  HATA  single    0.970  0.020  1.090
 LSW  CAU  CBI   single    1.533  0.020  1.533
 LSW  CAU  HAU   single    0.970  0.020  1.090
 LSW  CAU  HAUA  single    0.970  0.020  1.090
 LSW  CAW  CBE   single    1.492  0.020  1.492
 LSW  CAW  CBJ   single    1.538  0.020  1.538
 LSW  CAW  HAW   single    0.970  0.020  1.090
 LSW  CAW  HAWA  single    0.970  0.020  1.090
 LSW  CBJ  NAX   single    1.442  0.020  1.442
 LSW  NAX  CBC   single    1.341  0.020  1.341
 LSW  NAX  HNAX  single    0.890  0.020  1.040
 LSW  CBB  CBJ   single    1.550  0.020  1.550
 LSW  CBC  CBI   single    1.534  0.020  1.534
 LSW  CBE  CBG   aromatic  1.432  0.020  1.432
 LSW  NXZ  CBF   aromatic  1.364  0.020  1.364
 LSW  CBF  CBG   aromatic  1.413  0.020  1.413
 LSW  CBI  HBI   single    0.970  0.020  1.090
 LSW  CBJ  HBJ   single    0.970  0.020  1.090
 LSW  NXZ  HNXZ  single    0.860  0.020  1.020

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
 LSW  OXT   C    CA    115.34  3.000
 LSW  OXT   C    O     125.84  3.000
 LSW  CA    C    O     118.81  3.000
 LSW  HN    N    CBI   107.01  3.000
 LSW  HN    N    CA    109.23  3.000
 LSW  CBI   N    CA    113.95  3.000
 LSW  HA    CA   CB    105.93  3.000
 LSW  HA    CA   N     111.64  3.000
 LSW  CB    CA   N     110.27  3.000
 LSW  HA    CA   C     105.69  3.000
 LSW  CB    CA   C     110.37  3.000
 LSW  N     CA   C     112.65  3.000
 LSW  HBA   CB   HB    106.98  3.000
 LSW  HBA   CB   CAT   108.36  3.000
 LSW  HB    CB   CAT   109.70  3.000
 LSW  HBA   CB   CA    107.70  3.000
 LSW  HB    CB   CA    110.05  3.000
 LSW  CAT   CB   CA    113.79  3.000
 LSW  HNAB  NAA  HNAA  105.50  3.000
 LSW  HNAB  NAA  CAQ   109.53  3.000
 LSW  HNAA  NAA  CAQ   109.21  3.000
 LSW  HAG   CAG  CAI   120.28  3.000
 LSW  HAG   CAG  CAH   120.30  3.000
 LSW  CAI   CAG  CAH   119.42  3.000
 LSW  HAH   CAH  CAL   119.81  3.000
 LSW  HAH   CAH  CAG   120.05  3.000
 LSW  CAL   CAH  CAG   120.14  3.000
 LSW  HAI   CAI  CAM   119.83  3.000
 LSW  HAI   CAI  CAG   120.02  3.000
 LSW  CAM   CAI  CAG   120.15  3.000
 LSW  HAJ   CAJ  CAN   119.37  3.000
 LSW  HAJ   CAJ  CAK   119.33  3.000
 LSW  CAN   CAJ  CAK   121.30  3.000
 LSW  HAK   CAK  CAO   119.69  3.000
 LSW  HAK   CAK  CAJ   119.29  3.000
 LSW  CAO   CAK  CAJ   120.96  3.000
 LSW  HAL   CAL  CBD   119.15  3.000
 LSW  HAL   CAL  CAH   119.79  3.000
 LSW  CBD   CAL  CAH   121.06  3.000
 LSW  HAM   CAM  CBD   119.41  3.000
 LSW  HAM   CAM  CAI   119.55  3.000
 LSW  CBD   CAM  CAI   121.04  3.000
 LSW  HAN   CAN  CBF   121.33  3.000
 LSW  HAN   CAN  CAJ   121.23  3.000
 LSW  CBF   CAN  CAJ   117.45  3.000
 LSW  HAO   CAO  CBG   120.33  3.000
 LSW  HAO   CAO  CAK   120.47  3.000
 LSW  CBG   CAO  CAK   119.20  3.000
 LSW  HAP   CAP  NXZ   120.40  3.000
 LSW  HAP   CAP  CBE   129.23  3.000
 LSW  NXZ   CAP  CBE   110.37  3.000
 LSW  HAQA  CAQ  HAQ   106.02  3.000
 LSW  HAQA  CAQ  CAR   108.75  3.000
 LSW  HAQ   CAQ  CAR   108.96  3.000
 LSW  HAQA  CAQ  NAA   113.47  3.000
 LSW  HAQ   CAQ  NAA   108.12  3.000
 LSW  CAR   CAQ  NAA   111.31  3.000
 LSW  HARA  CAR  HAR   106.22  3.000
 LSW  HARA  CAR  CAS   110.09  3.000
 LSW  HAR   CAR  CAS   109.50  3.000
 LSW  HARA  CAR  CAQ   108.98  3.000
 LSW  HAR   CAR  CAQ   109.23  3.000
 LSW  CAS   CAR  CAQ   112.61  3.000
 LSW  HASA  CAS  HAS   105.69  3.000
 LSW  HASA  CAS  CAU   109.25  3.000
 LSW  HAS   CAS  CAU   109.00  3.000
 LSW  HASA  CAS  CAR   109.85  3.000
 LSW  HAS   CAS  CAR   110.04  3.000
 LSW  CAU   CAS  CAR   112.75  3.000
 LSW  HATA  CAT  HAT   106.68  3.000
 LSW  HATA  CAT  CBD   108.98  3.000
 LSW  HAT   CAT  CBD   110.35  3.000
 LSW  HATA  CAT  CB    110.94  3.000
 LSW  HAT   CAT  CB    108.30  3.000
 LSW  CBD   CAT  CB    111.49  3.000
 LSW  HAUA  CAU  HAU   106.02  3.000
 LSW  HAUA  CAU  CBI   109.32  3.000
 LSW  HAU   CAU  CBI   108.85  3.000
 LSW  HAUA  CAU  CAS   109.76  3.000
 LSW  HAU   CAU  CAS   109.47  3.000
 LSW  CBI   CAU  CAS   113.17  3.000
 LSW  HAWA  CAW  HAW   106.43  3.000
 LSW  HAWA  CAW  CBJ   108.52  3.000
 LSW  HAW   CAW  CBJ   107.47  3.000
 LSW  HAWA  CAW  CBE   109.71  3.000
 LSW  HAW   CAW  CBE   109.47  3.000
 LSW  CBJ   CAW  CBE   114.89  3.000
 LSW  HNAX  NAX  CBJ   114.07  3.000
 LSW  HNAX  NAX  CBC   117.78  3.000
 LSW  CBJ   NAX  CBC   125.19  3.000
 LSW  CBJ   CBB  OAF   115.44  3.000
 LSW  CBJ   CBB  OAC   117.47  3.000
 LSW  OAF   CBB  OAC   127.06  3.000
 LSW  CBI   CBC  NAX   114.78  3.000
 LSW  CBI   CBC  OAD   121.08  3.000
 LSW  NAX   CBC  OAD   124.02  3.000
 LSW  CAT   CBD  CAM   121.14  3.000
 LSW  CAT   CBD  CAL   120.63  3.000
 LSW  CAM   CBD  CAL   118.19  3.000
 LSW  CBG   CBE  CAW   127.70  3.000
 LSW  CBG   CBE  CAP   105.91  3.000
 LSW  CAW   CBE  CAP   126.39  3.000
 LSW  NXZ   CBF  CBG   107.28  3.000
 LSW  CBG   CBF  CAN   122.24  3.000
 LSW  NXZ   CBF  CAN   130.47  3.000
 LSW  CBF   CBG  CBE   107.28  3.000
 LSW  CBF   CBG  CAO   118.84  3.000
 LSW  CBE   CBG  CAO   133.88  3.000
 LSW  HBI   CBI  CBC   109.69  3.000
 LSW  HBI   CBI  CAU   107.61  3.000
 LSW  CBC   CBI  CAU   107.62  3.000
 LSW  HBI   CBI  N     107.95  3.000
 LSW  CBC   CBI  N     112.87  3.000
 LSW  CAU   CBI  N     110.98  3.000
 LSW  HBJ   CBJ  CBB   108.73  3.000
 LSW  HBJ   CBJ  NAX   108.22  3.000
 LSW  CBB   CBJ  NAX   110.18  3.000
 LSW  HBJ   CBJ  CAW   108.00  3.000
 LSW  CBB   CBJ  CAW   109.00  3.000
 LSW  NAX   CBJ  CAW   112.61  3.000
 LSW  HNXZ  NXZ  CBF   125.77  3.000
 LSW  HNXZ  NXZ  CAP   125.00  3.000
 LSW  CBF   NXZ  CAP   109.16  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
 LSW  CONST_01  CBD   CAL  CAH  CAG     0.00   0.0  0
 LSW  CONST_02  CBD   CAM  CAI  CAG     0.00   0.0  0
 LSW  CONST_03  CAM   CAI  CAG  CAH     0.00   0.0  0
 LSW  CONST_04  CAM   CBD  CAL  CAH     0.00   0.0  0
 LSW  CONST_05  CAL   CAH  CAG  CAI     0.00   0.0  0
 LSW  CONST_06  CAL   CBD  CAM  CAI     0.00   0.0  0
 LSW  CONST_07  NXZ   CBF  CAN  CAJ   180.00   0.0  0
 LSW  CONST_08  CBG   CBF  CAN  CAJ     0.00   0.0  0
 LSW  CONST_09  CBG   CAO  CAK  CAJ     0.00   0.0  0
 LSW  CONST_10  CBF   CAN  CAJ  CAK     0.00   0.0  0
 LSW  CONST_11  CBE   CBG  CAO  CAK   180.00   0.0  0
 LSW  CONST_12  CBF   CBG  CAO  CAK     0.00   0.0  0
 LSW  CONST_13  CAO   CAK  CAJ  CAN     0.00   0.0  0
 LSW  CONST_14  CAP   NXZ  CBF  CAN   180.00   0.0  0
 LSW  CONST_15  CAO   CBG  CBF  CAN     0.00   0.0  0
 LSW  CONST_16  CBE   CBG  CBF  CAN   180.00   0.0  0
 LSW  CONST_17  CAP   CBE  CBG  CAO   180.00   0.0  0
 LSW  CONST_18  NXZ   CBF  CBG  CAO   180.00   0.0  0
 LSW  CONST_19  CBG   CBF  NXZ  CAP     0.00   0.0  0
 LSW  CONST_20  CBF   CBG  CBE  CAP     0.00   0.0  0
 LSW  CONST_21  CBF   NXZ  CAP  CBE     0.00   0.0  0
 LSW  CONST_22  NXZ   CBF  CBG  CBE     0.00   0.0  0
 LSW  CONST_23  NXZ   CAP  CBE  CBG     0.00   0.0  0
 LSW  CONST_24  CAT   CBD  CAL  CAH   180.00   0.0  0
 LSW  CONST_25  CAT   CBD  CAM  CAI   180.00   0.0  0
 LSW  CONST_26  CAW   CBE  CBG  CAO     0.00   0.0  0
 LSW  CONST_27  NXZ   CAP  CBE  CAW   180.00   0.0  0
 LSW  CONST_28  CBF   CBG  CBE  CAW   180.00   0.0  0
 LSW  CONST_29  HAL   CAL  CAH  CAG   180.00   0.0  0
 LSW  CONST_30  HAM   CAM  CAI  CAG   180.00   0.0  0
 LSW  CONST_31  HAI   CAI  CAG  CAH   180.00   0.0  0
 LSW  CONST_32  HAH   CAH  CAG  CAI   180.00   0.0  0
 LSW  CONST_33  HAO   CAO  CAK  CAJ   180.00   0.0  0
 LSW  CONST_34  HAN   CAN  CAJ  CAK   180.00   0.0  0
 LSW  CONST_35  HAG   CAG  CAH  CAL   180.00   0.0  0
 LSW  CONST_36  HAK   CAK  CAJ  CAN   180.00   0.0  0
 LSW  CONST_37  HNXZ  NXZ  CBF  CAN     0.00   0.0  0
 LSW  CONST_38  HAJ   CAJ  CAK  CAO   180.00   0.0  0
 LSW  CONST_39  HAP   CAP  NXZ  CBF   180.00   0.0  0
 LSW  CONST_40  CBJ   NAX  CBC  OAD     0.00   0.0  0
 LSW  CONST_42  HNAX  NAX  CBC  OAD   180.00   0.0  0
 LSW  Var_01    CAL   CBD  CAT  CB     81.88  30.0  2
 LSW  Var_02    CBJ   CAW  CBE  CAP   -90.02  30.0  2
 LSW  Var_03    CBD   CAT  CB   CA   -174.09  30.0  3
 LSW  Var_04    CAS   CAR  CAQ  NAA  -179.92  30.0  3
 LSW  Var_05    CAU   CAS  CAR  CAQ  -178.96  30.0  3
 LSW  Var_06    CBI   CAU  CAS  CAR  -176.97  30.0  3
 LSW  Var_07    HNAA  NAA  CAQ  CAR    67.24  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
 LSW  chir_01  CA   C    N    CB   negativ
 LSW  chir_02  CBI  N    CBC  CAU  positiv
 LSW  chir_03  CBJ  NAX  CBB  CAW  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
 LSW  plan-1  CAG   0.020
 LSW  plan-1  CAH   0.020
 LSW  plan-1  CAI   0.020
 LSW  plan-1  CAL   0.020
 LSW  plan-1  CAM   0.020
 LSW  plan-1  CAT   0.020
 LSW  plan-1  CBD   0.020
 LSW  plan-1  HAG   0.020
 LSW  plan-1  HAH   0.020
 LSW  plan-1  HAI   0.020
 LSW  plan-1  HAL   0.020
 LSW  plan-1  HAM   0.020
 LSW  plan-2  CAJ   0.020
 LSW  plan-2  CAK   0.020
 LSW  plan-2  CAN   0.020
 LSW  plan-2  CAO   0.020
 LSW  plan-2  CAP   0.020
 LSW  plan-2  CAW   0.020
 LSW  plan-2  CBE   0.020
 LSW  plan-2  CBF   0.020
 LSW  plan-2  CBG   0.020
 LSW  plan-2  NXZ   0.020
 LSW  plan-2  HAJ   0.020
 LSW  plan-2  HAK   0.020
 LSW  plan-2  HAN   0.020
 LSW  plan-2  HAO   0.020
 LSW  plan-2  HAP   0.020
 LSW  plan-2  HNXZ  0.020
 LSW  plan-3  OAD   0.020
 LSW  plan-3  NAX   0.020
 LSW  plan-3  CBC   0.020
 LSW  plan-3  CBI   0.020
 LSW  plan-3  CBJ   0.020
 LSW  plan-3  HNAX  0.020
 LSW  plan-4  C     0.020
 LSW  plan-4  O     0.020
 LSW  plan-4  CA    0.020
 LSW  plan-4  OXT   0.020
 LSW  plan-5  OAC   0.020
 LSW  plan-5  OAF   0.020
 LSW  plan-5  CBB   0.020
 LSW  plan-5  CBJ   0.020

