# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:23:39 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@H](C)CC3)[C@@H](O)C(C)(C)O)cc1
#
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
 GWK  GWK  (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide  ligand  95  43  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWK
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
 GWK  C4   C  CH2   0  -0.419   4.1068   0.2899   4.0174
 GWK  C5   C  CH2   0  -0.411   4.8732  -0.2170   2.8015
 GWK  C6   C  CH1   0  -0.240   4.3275   0.3744   1.5025
 GWK  C7   C  CH2   0  -0.427   5.1005  -0.1697   0.3027
 GWK  C8   C  CH1   0  -0.134   4.5317   0.2317  -1.0583
 GWK  C24  C  CH1   0  -0.202   0.7203  -0.0671  -1.1625
 GWK  C32  C  CH2   0  -0.316  -6.5440  -1.0536   0.6616
 GWK  C33  C  CH2   0  -0.189  -7.8176  -0.3108   0.3106
 GWK  O34  O  O2    0  -0.485  -8.2962   0.4444   1.4018
 GWK  C35  C  CH2   0  -0.187  -7.3171   1.3569   1.8467
 GWK  C36  C  CH2   0  -0.309  -6.0296   0.6547   2.2336
 GWK  N31  N  NT    0  -0.416  -5.5288  -0.1149   1.1078
 GWK  C30  C  CH2   0  -0.404  -4.2938  -0.7857   1.4039
 GWK  O37  O  O     0  -0.482  -3.0896   1.2710   1.0053
 GWK  N28  N  NH1   0  -0.625  -2.0681  -0.3612   2.1881
 GWK  C27  C  CH1   0  -0.235  -0.7763   0.2835   2.3113
 GWK  C38  C  CH3   0  -0.663  -0.1964   0.0505   3.6937
 GWK  O39  O  O     0  -0.483   0.8923  -1.1989   1.3927
 GWK  N25  N  NH1   0  -0.628   0.0049   0.3554   0.0186
 GWK  C40  C  CH2   0  -0.555  -0.0742   0.2593  -2.4306
 GWK  C41  C  CR6   0   0.133  -1.3819  -0.4769  -2.4884
 GWK  C42  C  CR16  0  -0.291  -2.5661   0.1180  -2.0575
 GWK  C43  C  CR16  0  -0.328  -3.7646  -0.5715  -2.0630
 GWK  C44  C  CR6   0   0.362  -3.8111  -1.8903  -2.5161
 GWK  O45  O  O2    0  -0.473  -5.0188  -2.4906  -2.4935
 GWK  C46  C  CH3   0  -0.436  -5.1107  -3.8358  -2.9152
 GWK  C47  C  CR16  0  -0.364  -2.6384  -2.5011  -2.9551
 GWK  C48  C  CR16  0  -0.295  -1.4437  -1.7914  -2.9332
 GWK  N22  N  NH1   0  -0.649   3.1396  -0.1909  -1.1411
 GWK  C1   C  CH2   0  -0.430   4.3535   1.9007   1.5805
 GWK  C2   C  CH2   0  -0.410   3.5949   2.4150   2.7993
 GWK  C3   C  CH1   0  -0.225   4.1112   1.8152   4.1054
 GWK  C50  C  CH3   0  -0.658   3.3084   2.3093   5.3011
 GWK  C9   C  CH1   0   0.074   5.2706  -0.3665  -2.2758
 GWK  O21  O  OH1   0  -0.669   4.5808  -0.0224  -3.4546
 GWK  H1   H  HCH2  0   0.204   3.0692  -0.0615   3.9570
 GWK  H2   H  HCH2  0   0.222   4.5236  -0.1380   4.9338
 GWK  H3   H  HCH2  0   0.203   5.9336   0.0446   2.9024
 GWK  H4   H  HCH2  0   0.221   4.8264  -1.3092   2.7599
 GWK  H5   H  HCH1  0   0.228   3.2815   0.0570   1.4187
 GWK  H6   H  HCH2  0   0.241   6.1382   0.1576   0.3702
 GWK  H7   H  HCH2  0   0.217   5.1275  -1.2649   0.3619
 GWK  H8   H  HCH1  0   0.259   4.5307   1.3176  -1.1600
 GWK  H9   H  HCH1  0   0.281   0.8523  -1.1496  -1.1071
 GWK  H11  H  HCH2  0   0.245  -6.1855  -1.5778  -0.2273
 GWK  H12  H  HCH2  0   0.201  -7.6280   0.3412  -0.5543
 GWK  H13  H  HCH2  0   0.237  -8.6000  -1.0193   0.0340
 GWK  H14  H  HCH2  0   0.201  -7.1030   2.1005   1.0659
 GWK  H15  H  HCH2  0   0.237  -7.7286   1.8837   2.7087
 GWK  H16  H  HCH2  0   0.246  -5.2999   1.4117   2.5256
 GWK  H17  H  HCH2  0   0.199  -6.2072   0.0134   3.1144
 GWK  H19  H  HCH2  0   0.234  -4.3539  -1.4073   2.3135
 GWK  H20  H  HCH2  0   0.285  -4.0657  -1.4748   0.5833
 GWK  H21  H  HNH1  0   0.404  -2.1493  -1.2997   2.5498
 GWK  H22  H  HCH1  0   0.280  -0.9307   1.3534   2.1633
 GWK  H23  H  HCH3  0   0.240   0.7742   0.5361   3.7951
 GWK  H24  H  HCH3  0   0.250  -0.8618   0.4688   4.4475
 GWK  H25  H  HCH3  0   0.237  -0.0622  -1.0110   3.9003
 GWK  H26  H  HNH1  0   0.403  -0.6243   1.1402  -0.0554
 GWK  H27  H  HCH2  0   0.266  -0.2372   1.3380  -2.4891
 GWK  H28  H  HCH2  0   0.271   0.5453  -0.0090  -3.2899
 GWK  H29  H  HCR6  0   0.245  -2.5576   1.1423  -1.7068
 GWK  H30  H  HCR6  0   0.263  -4.6672  -0.0952  -1.6990
 GWK  H31  H  HCH3  0   0.258  -6.1531  -4.1243  -2.8055
 GWK  H32  H  HCH3  0   0.227  -4.8218  -3.9570  -3.9626
 GWK  H33  H  HCH3  0   0.227  -4.4953  -4.5002  -2.3031
 GWK  H34  H  HCR6  0   0.276  -2.6352  -3.5201  -3.3183
 GWK  H35  H  HCR6  0   0.250  -0.5410  -2.2832  -3.2780
 GWK  H36  H  HNH1  0   0.401   2.9554  -1.1611  -0.9305
 GWK  H37  H  HCH2  0   0.202   5.3963   2.2386   1.6283
 GWK  H38  H  HCH2  0   0.234   3.9235   2.3398   0.6777
 GWK  H39  H  HCH2  0   0.222   3.6499   3.5068   2.8418
 GWK  H40  H  HCH2  0   0.198   2.5310   2.1666   2.6907
 GWK  H41  H  HCH1  0   0.206   5.1530   2.1378   4.2353
 GWK  H42  H  HCH3  0   0.224   3.6749   1.8783   6.2346
 GWK  H43  H  HCH3  0   0.224   3.3576   3.3959   5.3939
 GWK  H44  H  HCH3  0   0.210   2.2542   2.0366   5.2038
 GWK  H45  H  HCH1  0   0.199   5.2810  -1.4645  -2.1508
 GWK  H46  H  HOH1  0   0.448   3.6737  -0.3321  -3.3659
 GWK  H47  H  HCH3  0   0.233   6.7683   0.0809  -4.6644
 GWK  H48  H  HCH3  0   0.231   8.3247  -0.2250  -3.8997
 GWK  H49  H  HCH3  0   0.224   7.0962  -1.4924  -3.9416
 GWK  H50  H  HCH3  0   0.235   6.6866   1.9686  -1.3786
 GWK  H51  H  HCH3  0   0.239   7.9122   1.8886  -2.6388
 GWK  H52  H  HCH3  0   0.234   6.2183   2.0895  -3.0760
 GWK  H53  H  HOH1  0   0.443   7.5195  -1.4294  -1.5081
 GWK  C10  C  CT    0   0.192   6.7404   0.0792  -2.4720
 GWK  C23  C  C     0   0.565   2.0807   0.6329  -1.2112
 GWK  C11  C  CH3   0  -0.665   7.2529  -0.4165  -3.8270
 GWK  C12  C  CH3   0  -0.682   6.8941   1.5916  -2.3816
 GWK  O13  O  OH1   0  -0.668   7.5524  -0.4685  -1.4459
 GWK  C26  C  C     0   0.594   0.1391  -0.2567   1.2072
 GWK  O49  O  O     0  -0.483   2.1504   1.8462  -1.3259
 GWK  C29  C  C     0   0.549  -3.1088   0.1599   1.5080
 GWK  H10  H  HCH2  0   0.204  -6.7597  -1.8179   1.4278

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
 GWK  C30  C29  single    1.520  0.020  1.520
 GWK  C30  N31  single    1.436  0.020  1.436
 GWK  C32  C33  single    1.516  0.020  1.516
 GWK  C32  N31  single    1.453  0.020  1.453
 GWK  C29  O37  double    1.220  0.020  1.220
 GWK  C29  N28  single    1.348  0.020  1.348
 GWK  C33  O34  single    1.411  0.020  1.411
 GWK  N31  C36  single    1.453  0.020  1.453
 GWK  N28  C27  single    1.449  0.020  1.449
 GWK  O34  C35  single    1.410  0.020  1.410
 GWK  C36  C35  single    1.517  0.020  1.517
 GWK  C38  C27  single    1.517  0.020  1.517
 GWK  C27  C26  single    1.533  0.020  1.533
 GWK  C26  O39  double    1.221  0.020  1.221
 GWK  C26  N25  single    1.344  0.020  1.344
 GWK  C47  C48  aromatic  1.390  0.020  1.390
 GWK  C47  C44  aromatic  1.393  0.020  1.393
 GWK  N25  C24  single    1.444  0.020  1.444
 GWK  C48  C41  aromatic  1.389  0.020  1.389
 GWK  O45  C44  single    1.349  0.020  1.349
 GWK  O45  C46  single    1.413  0.020  1.413
 GWK  C44  C43  aromatic  1.395  0.020  1.395
 GWK  C41  C40  single    1.502  0.020  1.502
 GWK  C41  C42  aromatic  1.394  0.020  1.394
 GWK  C24  C40  single    1.532  0.020  1.532
 GWK  C24  C23  single    1.531  0.020  1.531
 GWK  O49  C23  double    1.221  0.020  1.221
 GWK  C43  C42  aromatic  1.383  0.020  1.383
 GWK  C23  N22  single    1.343  0.020  1.343
 GWK  C4   C5   single    1.524  0.020  1.524
 GWK  C4   C3   single    1.528  0.020  1.528
 GWK  C50  C3   single    1.523  0.020  1.523
 GWK  C5   C6   single    1.528  0.020  1.528
 GWK  C3   C2   single    1.527  0.020  1.527
 GWK  C12  C10  single    1.523  0.020  1.523
 GWK  N22  C8   single    1.457  0.020  1.457
 GWK  C8   C7   single    1.529  0.020  1.529
 GWK  C8   C9   single    1.545  0.020  1.545
 GWK  O13  C10  single    1.419  0.020  1.419
 GWK  C6   C7   single    1.527  0.020  1.527
 GWK  C6   C1   single    1.528  0.020  1.528
 GWK  C2   C1   single    1.525  0.020  1.525
 GWK  C10  C9   single    1.548  0.020  1.548
 GWK  C10  C11  single    1.531  0.020  1.531
 GWK  C9   O21  single    1.409  0.020  1.409
 GWK  C4   H1   single    0.970  0.020  1.090
 GWK  C4   H2   single    0.970  0.020  1.090
 GWK  C5   H3   single    0.970  0.020  1.090
 GWK  C5   H4   single    0.970  0.020  1.090
 GWK  C6   H5   single    0.970  0.020  1.090
 GWK  C7   H6   single    0.970  0.020  1.090
 GWK  C7   H7   single    0.970  0.020  1.090
 GWK  C8   H8   single    0.970  0.020  1.090
 GWK  C24  H9   single    0.970  0.020  1.090
 GWK  C32  H10  single    0.970  0.020  1.090
 GWK  C32  H11  single    0.970  0.020  1.090
 GWK  C33  H12  single    0.970  0.020  1.090
 GWK  C33  H13  single    0.970  0.020  1.090
 GWK  C35  H14  single    0.970  0.020  1.090
 GWK  C35  H15  single    0.970  0.020  1.090
 GWK  C36  H16  single    0.970  0.020  1.090
 GWK  C36  H17  single    0.970  0.020  1.090
 GWK  C30  H19  single    0.970  0.020  1.090
 GWK  C30  H20  single    0.970  0.020  1.090
 GWK  N28  H21  single    0.860  0.020  1.020
 GWK  C27  H22  single    0.970  0.020  1.090
 GWK  C38  H23  single    0.970  0.020  1.090
 GWK  C38  H24  single    0.970  0.020  1.090
 GWK  C38  H25  single    0.970  0.020  1.090
 GWK  N25  H26  single    0.860  0.020  1.020
 GWK  C40  H27  single    0.970  0.020  1.090
 GWK  C40  H28  single    0.970  0.020  1.090
 GWK  C42  H29  single    0.930  0.020  1.080
 GWK  C43  H30  single    0.930  0.020  1.080
 GWK  C46  H31  single    0.970  0.020  1.090
 GWK  C46  H32  single    0.970  0.020  1.090
 GWK  C46  H33  single    0.970  0.020  1.090
 GWK  C47  H34  single    0.930  0.020  1.080
 GWK  C48  H35  single    0.930  0.020  1.080
 GWK  N22  H36  single    0.860  0.020  1.020
 GWK  C1   H37  single    0.970  0.020  1.090
 GWK  C1   H38  single    0.970  0.020  1.090
 GWK  C2   H39  single    0.970  0.020  1.090
 GWK  C2   H40  single    0.970  0.020  1.090
 GWK  C3   H41  single    0.970  0.020  1.090
 GWK  C50  H42  single    0.970  0.020  1.090
 GWK  C50  H43  single    0.970  0.020  1.090
 GWK  C50  H44  single    0.970  0.020  1.090
 GWK  C9   H45  single    0.970  0.020  1.090
 GWK  O21  H46  single    0.850  0.020  0.980
 GWK  C11  H47  single    0.970  0.020  1.090
 GWK  C11  H48  single    0.970  0.020  1.090
 GWK  C11  H49  single    0.970  0.020  1.090
 GWK  C12  H50  single    0.970  0.020  1.090
 GWK  C12  H51  single    0.970  0.020  1.090
 GWK  C12  H52  single    0.970  0.020  1.090
 GWK  O13  H53  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
 GWK  H2   C4   H1   106.34  3.000
 GWK  H2   C4   C3   109.95  3.000
 GWK  H1   C4   C3   109.01  3.000
 GWK  H2   C4   C5   110.28  3.000
 GWK  H1   C4   C5   108.97  3.000
 GWK  C3   C4   C5   112.12  3.000
 GWK  H4   C5   H3   106.44  3.000
 GWK  H4   C5   C6   109.80  3.000
 GWK  H3   C5   C6   109.33  3.000
 GWK  H4   C5   C4   109.93  3.000
 GWK  H3   C5   C4   109.48  3.000
 GWK  C6   C5   C4   111.71  3.000
 GWK  H5   C6   C1   108.01  3.000
 GWK  H5   C6   C7   108.64  3.000
 GWK  C1   C6   C7   112.78  3.000
 GWK  H5   C6   C5   107.08  3.000
 GWK  C1   C6   C5   109.70  3.000
 GWK  C7   C6   C5   110.44  3.000
 GWK  H7   C7   H6   105.84  3.000
 GWK  H7   C7   C8   108.62  3.000
 GWK  H6   C7   C8   109.30  3.000
 GWK  H7   C7   C6   109.00  3.000
 GWK  H6   C7   C6   109.03  3.000
 GWK  C8   C7   C6   114.67  3.000
 GWK  H8   C8   C9   108.21  3.000
 GWK  H8   C8   N22  106.41  3.000
 GWK  C9   C8   N22  107.45  3.000
 GWK  H8   C8   C7   110.17  3.000
 GWK  C9   C8   C7   114.96  3.000
 GWK  N22  C8   C7   109.26  3.000
 GWK  H9   C24  C23  110.33  3.000
 GWK  H9   C24  C40  108.42  3.000
 GWK  C23  C24  C40  109.70  3.000
 GWK  H9   C24  N25  107.97  3.000
 GWK  C23  C24  N25  109.42  3.000
 GWK  C40  C24  N25  110.97  3.000
 GWK  H11  C32  H10  107.27  3.000
 GWK  H11  C32  N31  109.30  3.000
 GWK  H10  C32  N31  111.76  3.000
 GWK  H11  C32  C33  108.82  3.000
 GWK  H10  C32  C33  109.63  3.000
 GWK  N31  C32  C33  109.98  3.000
 GWK  H13  C33  H12  108.02  3.000
 GWK  H13  C33  O34  107.48  3.000
 GWK  H12  C33  O34  110.46  3.000
 GWK  H13  C33  C32  110.06  3.000
 GWK  H12  C33  C32  109.14  3.000
 GWK  O34  C33  C32  111.61  3.000
 GWK  C35  O34  C33  110.79  3.000
 GWK  H15  C35  H14  107.94  3.000
 GWK  H15  C35  C36  110.02  3.000
 GWK  H14  C35  C36  109.21  3.000
 GWK  H15  C35  O34  107.45  3.000
 GWK  H14  C35  O34  110.41  3.000
 GWK  C36  C35  O34  111.73  3.000
 GWK  H17  C36  H16  107.28  3.000
 GWK  H17  C36  N31  111.47  3.000
 GWK  H16  C36  N31  110.15  3.000
 GWK  H17  C36  C35  109.63  3.000
 GWK  H16  C36  C35  108.35  3.000
 GWK  N31  C36  C35  109.89  3.000
 GWK  C30  N31  C36  112.59  3.000
 GWK  C36  N31  C32  109.84  3.000
 GWK  C30  N31  C32  111.25  3.000
 GWK  H20  C30  H19  105.93  3.000
 GWK  H20  C30  C29  106.28  3.000
 GWK  H19  C30  C29  109.67  3.000
 GWK  H20  C30  N31  108.56  3.000
 GWK  H19  C30  N31  112.72  3.000
 GWK  C29  C30  N31  113.21  3.000
 GWK  H21  N28  C27  117.07  3.000
 GWK  H21  N28  C29  118.57  3.000
 GWK  C27  N28  C29  124.00  3.000
 GWK  H22  C27  C38  109.17  3.000
 GWK  H22  C27  N28  107.37  3.000
 GWK  C38  C27  N28  110.48  3.000
 GWK  H22  C27  C26  109.41  3.000
 GWK  C38  C27  C26  111.96  3.000
 GWK  N28  C27  C26  108.33  3.000
 GWK  H25  C38  H24  108.55  3.000
 GWK  H25  C38  H23  107.86  3.000
 GWK  H24  C38  H23  107.97  3.000
 GWK  H25  C38  C27  111.68  3.000
 GWK  H24  C38  C27  109.77  3.000
 GWK  H23  C38  C27  110.90  3.000
 GWK  H26  N25  C26  118.79  3.000
 GWK  H26  N25  C24  118.47  3.000
 GWK  C26  N25  C24  122.74  3.000
 GWK  H28  C40  H27  106.56  3.000
 GWK  H28  C40  C41  110.06  3.000
 GWK  H27  C40  C41  110.61  3.000
 GWK  H28  C40  C24  107.74  3.000
 GWK  H27  C40  C24  109.40  3.000
 GWK  C41  C40  C24  112.27  3.000
 GWK  C48  C41  C42  117.72  3.000
 GWK  C42  C41  C40  121.25  3.000
 GWK  C48  C41  C40  121.00  3.000
 GWK  H29  C42  C43  118.68  3.000
 GWK  H29  C42  C41  119.82  3.000
 GWK  C43  C42  C41  121.50  3.000
 GWK  H30  C43  C44  119.79  3.000
 GWK  H30  C43  C42  120.10  3.000
 GWK  C44  C43  C42  120.10  3.000
 GWK  C47  C44  O45  124.32  3.000
 GWK  O45  C44  C43  116.43  3.000
 GWK  C47  C44  C43  119.25  3.000
 GWK  C46  O45  C44  118.49  3.000
 GWK  H33  C46  H32  108.68  3.000
 GWK  H33  C46  H31  108.78  3.000
 GWK  H32  C46  H31  108.70  3.000
 GWK  H33  C46  O45  112.02  3.000
 GWK  H32  C46  O45  111.99  3.000
 GWK  H31  C46  O45  106.56  3.000
 GWK  H34  C47  C48  118.93  3.000
 GWK  H34  C47  C44  121.42  3.000
 GWK  C48  C47  C44  119.65  3.000
 GWK  H35  C48  C47  118.62  3.000
 GWK  H35  C48  C41  119.60  3.000
 GWK  C47  C48  C41  121.77  3.000
 GWK  H36  N22  C23  117.15  3.000
 GWK  H36  N22  C8   116.17  3.000
 GWK  C23  N22  C8   125.32  3.000
 GWK  H38  C1   H37  106.64  3.000
 GWK  H38  C1   C2   109.22  3.000
 GWK  H37  C1   C2   109.52  3.000
 GWK  H38  C1   C6   110.65  3.000
 GWK  H37  C1   C6   109.02  3.000
 GWK  C2   C1   C6   111.66  3.000
 GWK  H40  C2   H39  106.16  3.000
 GWK  H40  C2   C3   108.86  3.000
 GWK  H39  C2   C3   109.99  3.000
 GWK  H40  C2   C1   109.06  3.000
 GWK  H39  C2   C1   110.04  3.000
 GWK  C3   C2   C1   112.51  3.000
 GWK  H41  C3   C50  108.18  3.000
 GWK  H41  C3   C2   107.84  3.000
 GWK  C50  C3   C2   111.46  3.000
 GWK  H41  C3   C4   107.62  3.000
 GWK  C2   C3   C4   109.99  3.000
 GWK  C50  C3   C4   111.57  3.000
 GWK  H44  C50  H43  107.41  3.000
 GWK  H44  C50  H42  107.55  3.000
 GWK  H43  C50  H42  107.77  3.000
 GWK  H44  C50  C3   110.95  3.000
 GWK  H43  C50  C3   111.47  3.000
 GWK  H42  C50  C3   111.50  3.000
 GWK  H45  C9   O21  110.00  3.000
 GWK  H45  C9   C10  106.94  3.000
 GWK  O21  C9   C10  106.76  3.000
 GWK  H45  C9   C8   107.47  3.000
 GWK  O21  C9   C8   109.32  3.000
 GWK  C10  C9   C8   116.27  3.000
 GWK  H46  O21  C9   107.80  3.000
 GWK  O13  C10  C12  106.42  3.000
 GWK  O13  C10  C11  108.88  3.000
 GWK  C12  C10  C11  109.90  3.000
 GWK  C11  C10  C9   109.68  3.000
 GWK  O13  C10  C9   109.91  3.000
 GWK  C12  C10  C9   111.97  3.000
 GWK  N22  C23  O49  124.71  3.000
 GWK  N22  C23  C24  114.74  3.000
 GWK  O49  C23  C24  120.55  3.000
 GWK  H49  C11  H48  107.84  3.000
 GWK  H49  C11  H47  107.79  3.000
 GWK  H48  C11  H47  107.82  3.000
 GWK  H49  C11  C10  111.31  3.000
 GWK  H48  C11  C10  109.33  3.000
 GWK  H47  C11  C10  112.59  3.000
 GWK  H52  C12  H51  107.71  3.000
 GWK  H52  C12  H50  108.06  3.000
 GWK  H51  C12  H50  107.46  3.000
 GWK  H52  C12  C10  110.70  3.000
 GWK  H51  C12  C10  110.51  3.000
 GWK  H50  C12  C10  112.23  3.000
 GWK  H53  O13  C10  108.59  3.000
 GWK  N25  C26  O39  123.21  3.000
 GWK  N25  C26  C27  114.65  3.000
 GWK  O39  C26  C27  122.09  3.000
 GWK  N28  C29  O37  123.23  3.000
 GWK  N28  C29  C30  113.33  3.000
 GWK  O37  C29  C30  123.43  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
 GWK  CONST_01  C44  C47  C48  C41    0.00   0.0  0
 GWK  CONST_02  C44  C43  C42  C41    0.00   0.0  0
 GWK  CONST_03  C47  C48  C41  C42    0.00   0.0  0
 GWK  CONST_04  C47  C44  C43  C42    0.00   0.0  0
 GWK  CONST_05  C48  C47  C44  C43    0.00   0.0  0
 GWK  CONST_06  C48  C41  C42  C43    0.00   0.0  0
 GWK  CONST_07  C47  C48  C41  C40  180.00   0.0  0
 GWK  CONST_08  C43  C42  C41  C40  180.00   0.0  0
 GWK  CONST_09  O45  C44  C43  C42  180.00   0.0  0
 GWK  CONST_10  C48  C47  C44  O45  180.00   0.0  0
 GWK  CONST_11  H34  C47  C48  C41  180.00   0.0  0
 GWK  CONST_12  H30  C43  C42  C41  180.00   0.0  0
 GWK  CONST_13  H35  C48  C41  C42  180.00   0.0  0
 GWK  CONST_14  H29  C42  C43  C44  180.00   0.0  0
 GWK  CONST_15  C24  C23  N22  C8   180.00   0.0  0
 GWK  CONST_16  O49  C23  N22  C8     0.00   0.0  0
 GWK  CONST_17  C27  C26  N25  C24  180.00   0.0  0
 GWK  CONST_18  O39  C26  N25  C24    0.00   0.0  0
 GWK  CONST_19  C27  N28  C29  C30  180.00   0.0  0
 GWK  CONST_20  C27  N28  C29  O37    0.00   0.0  0
 GWK  CONST_21  H36  N22  C23  C24    0.00   0.0  0
 GWK  CONST_22  H21  N28  C29  C30    0.00   0.0  0
 GWK  CONST_23  H26  N25  C26  C27    0.00   0.0  0
 GWK  Var_01    C3   C4   C5   C6   -56.45  30.0  1
 GWK  Var_02    C3   C2   C1   C6    55.67  30.0  1
 GWK  Var_03    C35  C36  N31  C32  -56.52  30.0  1
 GWK  Var_04    C36  N31  C32  C33   56.66  30.0  1
 GWK  Var_05    C36  C35  O34  C33  -57.24  30.0  1
 GWK  Var_06    N31  C32  C33  O34  -57.29  30.0  1
 GWK  Var_07    N31  C36  C35  O34   57.14  30.0  1
 GWK  Var_08    H12  C33  O34  C35  -64.35  30.0  1
 GWK  Var_09    C48  C41  C40  C24  -82.13  30.0  2
 GWK  Var_10    C29  C30  N31  C32  164.43  30.0  1
 GWK  Var_11    C47  C44  O45  C46    1.31  30.0  2
 GWK  Var_12    O37  C29  C30  N31  -21.45  30.0  3
 GWK  Var_13    H31  C46  O45  C44  179.20  30.0  3
 GWK  Var_14    H50  C12  C10  C9    66.73  30.0  3
 GWK  Var_15    H47  C11  C10  C9    68.19  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
 GWK  chir_01  C6   C5   C7   C1   positiv
 GWK  chir_02  C8   N22  C9   C7   positiv
 GWK  chir_03  C24  N25  C23  C40  positiv
 GWK  chir_04  C27  N28  C26  C38  positiv
 GWK  chir_05  C3   C4   C50  C2   positiv
 GWK  chir_06  C9   C8   C10  O21  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
 GWK  plan-1  C8   0.020
 GWK  plan-1  C24  0.020
 GWK  plan-1  N22  0.020
 GWK  plan-1  H36  0.020
 GWK  plan-1  C23  0.020
 GWK  plan-1  O49  0.020
 GWK  plan-2  C40  0.020
 GWK  plan-2  C41  0.020
 GWK  plan-2  C42  0.020
 GWK  plan-2  C43  0.020
 GWK  plan-2  C44  0.020
 GWK  plan-2  O45  0.020
 GWK  plan-2  C47  0.020
 GWK  plan-2  C48  0.020
 GWK  plan-2  H29  0.020
 GWK  plan-2  H30  0.020
 GWK  plan-2  H34  0.020
 GWK  plan-2  H35  0.020
 GWK  plan-3  C30  0.020
 GWK  plan-3  O37  0.020
 GWK  plan-3  N28  0.020
 GWK  plan-3  C27  0.020
 GWK  plan-3  H21  0.020
 GWK  plan-3  C29  0.020
 GWK  plan-4  C24  0.020
 GWK  plan-4  C27  0.020
 GWK  plan-4  O39  0.020
 GWK  plan-4  N25  0.020
 GWK  plan-4  H26  0.020
 GWK  plan-4  C26  0.020

