# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 19:13:11 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  70  36  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.541  -0.2587   0.3836  -1.9390
 LSW  N     N  NH1   0  -0.591  -1.0268   1.2118   0.2155
 LSW  O     O  O     0  -0.431   0.0373   1.4797  -2.3393
 LSW  CA    C  CH1   0  -0.187  -1.0770   0.0900  -0.6932
 LSW  CB    C  CH2   0  -0.443  -2.5254  -0.2099  -1.1050
 LSW  NAA   N  NH2   0  -0.801  -0.2697   7.5625   2.2677
 LSW  OAC   O  O     0  -0.426   3.0931   0.2885   3.8047
 LSW  OAD   O  O     0  -0.491  -0.0069  -0.3841   2.4336
 LSW  OAF   O  OH1   0  -0.592   3.4446  -1.8890   4.1615
 LSW  CAG   C  CR16  0  -0.273  -7.3194  -1.7553  -1.3316
 LSW  CAH   C  CR16  0  -0.239  -6.2869  -2.6641  -1.5263
 LSW  CAI   C  CR16  0  -0.239  -7.0615  -0.5548  -0.6827
 LSW  CAJ   C  CR16  0  -0.325   3.0009  -0.9043  -4.0269
 LSW  CAK   C  CR16  0  -0.256   3.4185   0.0312  -3.0641
 LSW  CAL   C  CR16  0  -0.310  -5.0070  -2.3720  -1.0747
 LSW  CAM   C  CR16  0  -0.312  -5.7793  -0.2675  -0.2329
 LSW  CAN   C  CR16  0  -0.307   2.7280  -2.2155  -3.6799
 LSW  CAO   C  CR16  0  -0.390   3.5785  -0.3321  -1.7417
 LSW  CAP   C  CR15  0  -0.074   2.9911  -3.6452  -0.3952
 LSW  CAQ   C  CH2   0  -0.271  -0.2637   6.4508   1.3265
 LSW  CAR   C  CH2   0  -0.430  -0.0641   5.1262   2.0462
 LSW  CAS   C  CH2   0  -0.414  -0.0478   3.9392   1.0921
 LSW  CAT   C  CH2   0  -0.525  -3.3411  -0.8394   0.0285
 LSW  CAU   C  CH2   0  -0.429   0.1865   2.6179   1.8116
 LSW  CAW   C  CH2   0  -0.592   3.7875  -1.8386   1.2208
 LSW  NAX   N  NH1   0  -0.627   1.9684  -0.2117   1.3584
 LSW  CBB   C  C     0   0.540   3.0644  -0.8531   3.4272
 LSW  CBC   C  C     0   0.556   0.7174   0.1920   1.6354
 LSW  CBD   C  CR6   0   0.138  -4.7363  -1.1711  -0.4213
 LSW  CBE   C  CR5   0   0.036   3.3763  -2.3632  -0.1166
 LSW  CBF   C  CR56  0   0.372   2.8802  -2.5719  -2.3415
 LSW  CBG   C  CR56  0   0.038   3.3089  -1.6514  -1.3586
 LSW  CBI   C  CH1   0  -0.226   0.2507   1.4234   0.8603
 LSW  CBJ   C  CH1   0  -0.172   2.6054  -1.2961   2.0447
 LSW  OXT   O  OH1   0  -0.591   0.0761  -0.7423  -2.5531
 LSW  NXZ   N  NR15  0  -0.687   2.6896  -3.7701  -1.7198
 LSW  HN    H  HNH1  0   0.356  -1.7405   1.1056   0.9258
 LSW  HA    H  HCH1  0   0.245  -0.6712  -0.8389  -0.2612
 LSW  HB    H  HCH2  0   0.249  -3.0014   0.7134  -1.4463
 LSW  HBA   H  HCH2  0   0.259  -2.5232  -0.9011  -1.9502
 LSW  HNAA  H  HNH2  0   0.336   0.6473   7.6402   2.6913
 LSW  HNAB  H  HNH2  0   0.344  -0.4055   8.4292   1.7628
 LSW  HOAF  H  HOH1  0   0.486   3.7656  -1.5907   5.0261
 LSW  HAG   H  HCR6  0   0.254  -8.3184  -1.9830  -1.6804
 LSW  HAH   H  HCR6  0   0.253  -6.4797  -3.6036  -2.0286
 LSW  HAI   H  HCR6  0   0.253  -7.8606   0.1577  -0.5223
 LSW  HAJ   H  HCR6  0   0.256   2.8976  -0.5957  -5.0595
 LSW  HAK   H  HCR6  0   0.248   3.6259   1.0484  -3.3692
 LSW  HAL   H  HCR6  0   0.247  -4.2081  -3.0888  -1.2289
 LSW  HAM   H  HCR6  0   0.246  -5.5864   0.6699   0.2765
 LSW  HAN   H  HCR6  0   0.262   2.4103  -2.9366  -4.4228
 LSW  HAO   H  HCR6  0   0.238   3.9229   0.3983  -1.0180
 LSW  HAP   H  HCR5  0   0.285   2.9157  -4.4935   0.2677
 LSW  HAQ   H  HCH2  0   0.210  -1.2277   6.4344   0.8096
 LSW  HAQA  H  HCH2  0   0.186   0.5020   6.5460   0.5424
 LSW  HAR   H  HCH2  0   0.211   0.8793   5.1569   2.6040
 LSW  HARA  H  HCH2  0   0.214  -0.8583   4.9972   2.7879
 LSW  HAS   H  HCH2  0   0.222  -0.9902   3.8961   0.5406
 LSW  HASA  H  HCH2  0   0.213   0.7390   4.0826   0.3440
 LSW  HAT   H  HCH2  0   0.252  -2.8294  -1.7434   0.3689
 LSW  HATA  H  HCH2  0   0.247  -3.3939  -0.1661   0.8873
 LSW  HAU   H  HCH2  0   0.237   1.1279   2.6687   2.3680
 LSW  HAUA  H  HCH2  0   0.228  -0.6000   2.4463   2.5540
 LSW  HAW   H  HCH2  0   0.283   4.2682  -2.6320   1.7932
 LSW  HAWA  H  HCH2  0   0.267   4.5363  -1.0490   1.1027
 LSW  HNAX  H  HNH1  0   0.400   2.5348   0.3659   0.7589
 LSW  HBI   H  HCH1  0   0.247   0.9893   1.6568   0.0869
 LSW  HBJ   H  HCH1  0   0.297   1.8815  -2.1048   2.1752
 LSW  HOXT  H  HOH1  0   0.484   0.6560  -0.5639  -3.3115
 LSW  HNXZ  H  HNR5  0   0.410   2.4013  -4.6242  -2.1663

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     double    1.204  0.020  1.204
 LSW  C    CA    single    1.519  0.020  1.519
 LSW  C    OXT   single    1.325  0.020  1.325
 LSW  CBI  N     single    1.447  0.020  1.447
 LSW  N    CA    single    1.444  0.020  1.444
 LSW  N    HN    single    0.890  0.020  1.040
 LSW  CA   CB    single    1.535  0.020  1.535
 LSW  CA   HA    single    0.970  0.020  1.090
 LSW  CB   CAT   single    1.532  0.020  1.532
 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   double    1.203  0.020  1.203
 LSW  CBC  OAD   double    1.222  0.020  1.222
 LSW  CBB  OAF   single    1.325  0.020  1.325
 LSW  OAF  HOAF  single    0.850  0.020  0.980
 LSW  CAH  CAG   aromatic  1.389  0.020  1.389
 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  1.383  0.020  1.383
 LSW  CAJ  CAK   aromatic  1.406  0.020  1.406
 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  1.394  0.020  1.394
 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  1.393  0.020  1.393
 LSW  CAN  HAN   single    0.930  0.020  1.080
 LSW  CBG  CAO   aromatic  1.400  0.020  1.400
 LSW  CAO  HAO   single    0.930  0.020  1.080
 LSW  CAP  NXZ   aromatic  1.364  0.020  1.364
 LSW  CAP  CBE   aromatic  1.367  0.020  1.367
 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    1.523  0.020  1.523
 LSW  CAS  HAS   single    0.970  0.020  1.090
 LSW  CAS  HASA  single    0.970  0.020  1.090
 LSW  CAT  CBD   single    1.503  0.020  1.503
 LSW  CAT  HAT   single    0.970  0.020  1.090
 LSW  CAT  HATA  single    0.970  0.020  1.090
 LSW  CAU  CBI   single    1.528  0.020  1.528
 LSW  CAU  HAU   single    0.970  0.020  1.090
 LSW  CAU  HAUA  single    0.970  0.020  1.090
 LSW  CAW  CBE   single    1.494  0.020  1.494
 LSW  CAW  CBJ   single    1.540  0.020  1.540
 LSW  CAW  HAW   single    0.970  0.020  1.090
 LSW  CAW  HAWA  single    0.970  0.020  1.090
 LSW  CBJ  NAX   single    1.433  0.020  1.433
 LSW  NAX  CBC   single    1.343  0.020  1.343
 LSW  NAX  HNAX  single    0.860  0.020  1.020
 LSW  CBB  CBJ   single    1.523  0.020  1.523
 LSW  CBC  CBI   single    1.528  0.020  1.528
 LSW  CBE  CBG   aromatic  1.433  0.020  1.433
 LSW  NXZ  CBF   aromatic  1.363  0.020  1.363
 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  OXT  HOXT  single    0.850  0.020  0.980
 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    110.60  3.000
 LSW  OXT   C    O     123.86  3.000
 LSW  CA    C    O     125.53  3.000
 LSW  HN    N    CBI   108.97  3.000
 LSW  HN    N    CA    109.60  3.000
 LSW  CBI   N    CA    115.13  3.000
 LSW  HA    CA   CB    106.73  3.000
 LSW  HA    CA   N     113.28  3.000
 LSW  CB    CA   N     110.68  3.000
 LSW  HA    CA   C     106.62  3.000
 LSW  CB    CA   C     109.02  3.000
 LSW  N     CA   C     110.31  3.000
 LSW  HBA   CB   HB    107.08  3.000
 LSW  HBA   CB   CAT   108.28  3.000
 LSW  HB    CB   CAT   110.25  3.000
 LSW  HBA   CB   CA    109.23  3.000
 LSW  HB    CB   CA    109.24  3.000
 LSW  CAT   CB   CA    112.59  3.000
 LSW  HNAB  NAA  HNAA  105.33  3.000
 LSW  HNAB  NAA  CAQ   109.37  3.000
 LSW  HNAA  NAA  CAQ   108.96  3.000
 LSW  HOAF  OAF  CBB   110.41  3.000
 LSW  HAG   CAG  CAI   120.25  3.000
 LSW  HAG   CAG  CAH   120.21  3.000
 LSW  CAI   CAG  CAH   119.54  3.000
 LSW  HAH   CAH  CAL   119.85  3.000
 LSW  HAH   CAH  CAG   120.02  3.000
 LSW  CAL   CAH  CAG   120.13  3.000
 LSW  HAI   CAI  CAM   119.82  3.000
 LSW  HAI   CAI  CAG   120.07  3.000
 LSW  CAM   CAI  CAG   120.11  3.000
 LSW  HAJ   CAJ  CAN   119.38  3.000
 LSW  HAJ   CAJ  CAK   119.46  3.000
 LSW  CAN   CAJ  CAK   121.16  3.000
 LSW  HAK   CAK  CAO   119.68  3.000
 LSW  HAK   CAK  CAJ   119.30  3.000
 LSW  CAO   CAK  CAJ   121.01  3.000
 LSW  HAL   CAL  CBD   119.55  3.000
 LSW  HAL   CAL  CAH   119.60  3.000
 LSW  CBD   CAL  CAH   120.85  3.000
 LSW  HAM   CAM  CBD   119.43  3.000
 LSW  HAM   CAM  CAI   119.69  3.000
 LSW  CBD   CAM  CAI   120.88  3.000
 LSW  HAN   CAN  CBF   121.37  3.000
 LSW  HAN   CAN  CAJ   121.12  3.000
 LSW  CBF   CAN  CAJ   117.50  3.000
 LSW  HAO   CAO  CBG   120.88  3.000
 LSW  HAO   CAO  CAK   119.92  3.000
 LSW  CBG   CAO  CAK   119.20  3.000
 LSW  HAP   CAP  NXZ   120.60  3.000
 LSW  HAP   CAP  CBE   129.16  3.000
 LSW  NXZ   CAP  CBE   110.24  3.000
 LSW  HAQA  CAQ  HAQ   106.14  3.000
 LSW  HAQA  CAQ  CAR   108.74  3.000
 LSW  HAQ   CAQ  CAR   109.04  3.000
 LSW  HAQA  CAQ  NAA   113.42  3.000
 LSW  HAQ   CAQ  NAA   108.25  3.000
 LSW  CAR   CAQ  NAA   111.07  3.000
 LSW  HARA  CAR  HAR   106.44  3.000
 LSW  HARA  CAR  CAS   109.91  3.000
 LSW  HAR   CAR  CAS   109.35  3.000
 LSW  HARA  CAR  CAQ   109.16  3.000
 LSW  HAR   CAR  CAQ   109.23  3.000
 LSW  CAS   CAR  CAQ   112.57  3.000
 LSW  HASA  CAS  HAS   106.27  3.000
 LSW  HASA  CAS  CAU   109.02  3.000
 LSW  HAS   CAS  CAU   109.69  3.000
 LSW  HASA  CAS  CAR   109.48  3.000
 LSW  HAS   CAS  CAR   109.74  3.000
 LSW  CAU   CAS  CAR   112.45  3.000
 LSW  HATA  CAT  HAT   106.71  3.000
 LSW  HATA  CAT  CBD   109.06  3.000
 LSW  HAT   CAT  CBD   110.19  3.000
 LSW  HATA  CAT  CB    110.74  3.000
 LSW  HAT   CAT  CB    108.72  3.000
 LSW  CBD   CAT  CB    111.32  3.000
 LSW  HAUA  CAU  HAU   106.28  3.000
 LSW  HAUA  CAU  CBI   109.25  3.000
 LSW  HAU   CAU  CBI   108.45  3.000
 LSW  HAUA  CAU  CAS   110.23  3.000
 LSW  HAU   CAU  CAS   109.40  3.000
 LSW  CBI   CAU  CAS   112.99  3.000
 LSW  HAWA  CAW  HAW   106.26  3.000
 LSW  HAWA  CAW  CBJ   109.20  3.000
 LSW  HAW   CAW  CBJ   108.30  3.000
 LSW  HAWA  CAW  CBE   110.18  3.000
 LSW  HAW   CAW  CBE   109.62  3.000
 LSW  CBJ   CAW  CBE   113.04  3.000
 LSW  HNAX  NAX  CBJ   117.98  3.000
 LSW  HNAX  NAX  CBC   118.31  3.000
 LSW  CBJ   NAX  CBC   122.87  3.000
 LSW  CBJ   CBB  OAF   111.23  3.000
 LSW  CBJ   CBB  OAC   124.64  3.000
 LSW  OAF   CBB  OAC   124.13  3.000
 LSW  CBI   CBC  NAX   114.96  3.000
 LSW  CBI   CBC  OAD   122.02  3.000
 LSW  NAX   CBC  OAD   123.02  3.000
 LSW  CAT   CBD  CAM   120.76  3.000
 LSW  CAT   CBD  CAL   120.72  3.000
 LSW  CAM   CBD  CAL   118.49  3.000
 LSW  CBG   CBE  CAW   127.89  3.000
 LSW  CBG   CBE  CAP   106.01  3.000
 LSW  CAW   CBE  CAP   126.09  3.000
 LSW  NXZ   CBF  CBG   107.32  3.000
 LSW  CBG   CBF  CAN   122.32  3.000
 LSW  NXZ   CBF  CAN   130.36  3.000
 LSW  CBF   CBG  CBE   107.07  3.000
 LSW  CBF   CBG  CAO   118.81  3.000
 LSW  CBE   CBG  CAO   134.12  3.000
 LSW  HBI   CBI  CBC   108.92  3.000
 LSW  HBI   CBI  CAU   107.55  3.000
 LSW  CBC   CBI  CAU   109.08  3.000
 LSW  HBI   CBI  N     108.19  3.000
 LSW  CBC   CBI  N     112.21  3.000
 LSW  CAU   CBI  N     110.77  3.000
 LSW  HBJ   CBJ  CBB   107.85  3.000
 LSW  HBJ   CBJ  NAX   108.82  3.000
 LSW  CBB   CBJ  NAX   110.41  3.000
 LSW  HBJ   CBJ  CAW   108.16  3.000
 LSW  CBB   CBJ  CAW   110.91  3.000
 LSW  NAX   CBJ  CAW   110.59  3.000
 LSW  HOXT  OXT  C     110.89  3.000
 LSW  HNXZ  NXZ  CBF   125.72  3.000
 LSW  HNXZ  NXZ  CAP   124.89  3.000
 LSW  CBF   NXZ  CAP   109.36  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_41  CBJ   NAX  CBC  CBI   180.00   0.0  0
 LSW  CONST_42  HNAX  NAX  CBC  OAD   180.00   0.0  0
 LSW  CONST_43  HOXT  OXT  C    O       0.00   0.0  0
 LSW  CONST_44  HOAF  OAF  CBB  OAC     0.00   0.0  0
 LSW  Var_01    CAL   CBD  CAT  CB     84.62  30.0  2
 LSW  Var_02    CBJ   CAW  CBE  CAP   -89.42  30.0  2
 LSW  Var_03    CBD   CAT  CB   CA   -177.73  30.0  3
 LSW  Var_04    CAS   CAR  CAQ  NAA  -179.82  30.0  3
 LSW  Var_05    CAU   CAS  CAR  CAQ   178.59  30.0  3
 LSW  Var_06    CBI   CAU  CAS  CAR  -178.12  30.0  3
 LSW  Var_07    HNAA  NAA  CAQ  CAR    65.44  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-4  HOXT  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
 LSW  plan-5  HOAF  0.020

