# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 19:39:34 2020
#   Inital geometry file: a 240 line input string
#   Ligand name: (2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-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)C[NH+]2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H](CC3)C4CCCCC4)[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
 GWT  GWT  (2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide  ligand  109  48  .  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_GWT
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
 GWT  C4   C  CH2   0  -0.440   4.5480   2.3405   0.8517
 GWT  C5   C  CH2   0  -0.407   4.9250   0.8869   1.1176
 GWT  C6   C  CH1   0  -0.231   4.0443  -0.0945   0.3502
 GWT  C7   C  CH2   0  -0.430   4.4758  -1.5318   0.6403
 GWT  C8   C  CH1   0  -0.171   3.6103  -2.5964  -0.0332
 GWT  C24  C  CH1   0  -0.225  -0.1588  -2.0990   0.2152
 GWT  C26  C  C     0   0.593  -0.1233   0.2703   0.8597
 GWT  C55  C  CH2   0  -0.427   4.2954   4.5052  -2.4021
 GWT  C54  C  CH2   0  -0.427   3.9273   5.9544  -2.7073
 GWT  C53  C  CH2   0  -0.428   4.7454   6.9283  -1.8708
 GWT  C52  C  CH2   0  -0.426   4.5989   6.6075  -0.3899
 GWT  C51  C  CH2   0  -0.428   4.9741   5.1600  -0.0843
 GWT  C50  C  CH1   0  -0.200   4.1709   4.1532  -0.9152
 GWT  C3   C  CH1   0  -0.198   4.5850   2.6950  -0.6375
 GWT  C2   C  CH2   0  -0.428   3.7214   1.6947  -1.4117
 GWT  C1   C  CH2   0  -0.426   4.0930   0.2417  -1.1362
 GWT  C9   C  CH1   0   0.093   4.0134  -4.0598   0.2553
 GWT  O21  O  OH1   0  -0.657   3.0347  -4.9281  -0.2686
 GWT  N22  N  NH1   0  -0.616   2.2311  -2.4005   0.3757
 GWT  C23  C  C     0   0.595   1.1788  -2.4428  -0.4465
 GWT  O49  O  O     0  -0.505   1.2482  -2.6850  -1.6446
 GWT  C40  C  CH2   0  -0.539  -1.2858  -2.9706  -0.3311
 GWT  C41  C  CR6   0   0.128  -2.6131  -2.6800   0.3153
 GWT  C48  C  CR16  0  -0.286  -3.6959  -2.2204  -0.4295
 GWT  C47  C  CR16  0  -0.369  -4.9305  -1.9928   0.1560
 GWT  C44  C  CR6   0   0.366  -5.1104  -2.2057   1.5229
 GWT  O45  O  O2    0  -0.481  -6.3426  -1.9567   2.0122
 GWT  C46  C  CH3   0  -0.439  -6.5704  -2.1282   3.3983
 GWT  C43  C  CR16  0  -0.356  -4.0337  -2.6493   2.2876
 GWT  C42  C  CR16  0  -0.281  -2.8099  -2.8870   1.6760
 GWT  N25  N  NH1   0  -0.622  -0.4394  -0.6983  -0.0143
 GWT  O39  O  O     0  -0.480   0.4560   0.0715   1.9150
 GWT  C27  C  CH1   0  -0.244  -0.6036   1.6676   0.4516
 GWT  C38  C  CH3   0  -0.675   0.2616   2.7655   1.0382
 GWT  N28  N  NH1   0  -0.619  -1.9767   1.8210   0.9042
 GWT  C29  C  C     0   0.571  -3.0349   1.4445   0.1861
 GWT  O37  O  O     0  -0.471  -2.9937   1.0095  -0.9543
 GWT  C30  C  CH2   0  -0.424  -4.3621   1.5565   0.9191
 GWT  N31  N  NT1   1  -0.538  -5.4707   1.5457  -0.0570
 GWT  C36  C  CH2   0  -0.367  -6.7829   1.2337   0.5889
 GWT  C35  C  CH2   0  -0.207  -7.8800   1.2351  -0.4560
 GWT  O34  O  O2    0  -0.462  -7.9525   2.4670  -1.1274
 GWT  C33  C  CH2   0  -0.210  -6.7435   2.7522  -1.7852
 GWT  C32  C  CH2   0  -0.349  -5.5847   2.8345  -0.8124
 GWT  H1   H  HCH2  0   0.205   3.5416   2.5369   1.2429
 GWT  H2   H  HCH2  0   0.233   5.2227   2.9848   1.4175
 GWT  H3   H  HCH2  0   0.204   5.9719   0.7314   0.8287
 GWT  H4   H  HCH2  0   0.222   4.8682   0.6813   2.1908
 GWT  H5   H  HCH1  0   0.219   3.0140   0.0476   0.6989
 GWT  H6   H  HCH2  0   0.242   5.5104  -1.6572   0.3224
 GWT  H7   H  HCH2  0   0.223   4.4723  -1.6996   1.7241
 GWT  H8   H  HCH1  0   0.253   3.6358  -2.4463  -1.1162
 GWT  H9   H  HCH1  0   0.282  -0.0797  -2.2489   1.2935
 GWT  H10  H  HCH2  0   0.229   3.6669   3.8490  -3.0062
 GWT  H11  H  HCH2  0   0.202   5.3288   4.3193  -2.7213
 GWT  H12  H  HCH2  0   0.223   4.0656   6.1528  -3.7734
 GWT  H13  H  HCH2  0   0.206   2.8619   6.1070  -2.5014
 GWT  H14  H  HCH2  0   0.205   5.8011   6.8568  -2.1559
 GWT  H15  H  HCH2  0   0.223   4.4384   7.9579  -2.0719
 GWT  H16  H  HCH2  0   0.223   5.2138   7.2829   0.2103
 GWT  H17  H  HCH2  0   0.205   3.5614   6.7815  -0.0829
 GWT  H18  H  HCH2  0   0.201   6.0439   5.0133  -0.2800
 GWT  H19  H  HCH2  0   0.229   4.8300   4.9815   0.9825
 GWT  H20  H  HCH1  0   0.191   3.1123   4.2583  -0.6293
 GWT  H21  H  HCH1  0   0.197   5.6238   2.5757  -0.9808
 GWT  H22  H  HCH2  0   0.198   2.6685   1.8500  -1.1411
 GWT  H23  H  HCH2  0   0.233   3.7877   1.8715  -2.4862
 GWT  H24  H  HCH2  0   0.206   5.1039   0.0421  -1.5140
 GWT  H25  H  HCH2  0   0.228   3.4207  -0.4060  -1.7048
 GWT  H26  H  HCH1  0   0.226   3.9919  -4.2108   1.3419
 GWT  H27  H  HOH1  0   0.440   2.8438  -4.6809  -1.1799
 GWT  H28  H  HCH3  0   0.224   6.6148  -6.2796  -0.3153
 GWT  H29  H  HCH3  0   0.229   5.3292  -6.3504   0.8918
 GWT  H30  H  HCH3  0   0.227   4.9531  -6.5341  -0.8237
 GWT  H31  H  HCH3  0   0.226   4.9498  -4.4378  -2.3563
 GWT  H32  H  HCH3  0   0.239   5.7307  -2.9649  -1.7765
 GWT  H33  H  HCH3  0   0.242   6.6658  -4.4393  -2.0016
 GWT  H34  H  HOH1  0   0.446   7.2312  -4.0883   0.3876
 GWT  H35  H  HNH1  0   0.396   2.0644  -2.1891   1.3479
 GWT  H36  H  HCH2  0   0.264  -1.3589  -2.8370  -1.4123
 GWT  H37  H  HCH2  0   0.272  -1.0130  -4.0163  -0.1659
 GWT  H38  H  HCR6  0   0.254  -3.5852  -2.0513  -1.4935
 GWT  H39  H  HCR6  0   0.266  -5.7729  -1.6842  -0.4540
 GWT  H40  H  HCH3  0   0.262  -7.6054  -1.8490   3.5765
 GWT  H41  H  HCH3  0   0.233  -6.4268  -3.1663   3.7081
 GWT  H42  H  HCH3  0   0.230  -5.9226  -1.4869   4.0011
 GWT  H43  H  HCR6  0   0.281  -4.1309  -2.8306   3.3493
 GWT  H44  H  HCR6  0   0.254  -1.9943  -3.2545   2.2886
 GWT  H45  H  HNH1  0   0.408  -0.8992  -0.4438  -0.8763
 GWT  H46  H  HCH1  0   0.292  -0.5996   1.7512  -0.6366
 GWT  H47  H  HCH3  0   0.257  -0.0806   3.7373   0.6864
 GWT  H48  H  HCH3  0   0.244   0.2388   2.7583   2.1273
 GWT  H49  H  HCH3  0   0.248   1.2977   2.6432   0.7254
 GWT  H50  H  HNH1  0   0.423  -2.1183   2.1387   1.8526
 GWT  H51  H  HCH2  0   0.338  -4.4741   0.6905   1.5751
 GWT  H52  H  HCH2  0   0.340  -4.4392   2.4554   1.5293
 GWT  H53  H  HNT1  0   0.451  -5.2522   0.8082  -0.7375
 GWT  H54  H  HCH2  0   0.311  -6.7102   0.2623   1.0745
 GWT  H55  H  HCH2  0   0.316  -6.9518   1.9944   1.3502
 GWT  H56  H  HCH2  0   0.234  -7.7216   0.4104  -1.1654
 GWT  H57  H  HCH2  0   0.286  -8.8318   1.0623   0.0444
 GWT  H58  H  HCH2  0   0.240  -6.5274   2.0004  -2.5563
 GWT  H59  H  HCH2  0   0.284  -6.8448   3.7171  -2.2806
 GWT  H60  H  HCH2  0   0.309  -5.7352   3.6203  -0.0728
 GWT  H61  H  HCH2  0   0.319  -4.6529   3.0142  -1.3428
 GWT  C10  C  CT    0   0.182   5.4253  -4.4809  -0.2264
 GWT  C11  C  CH3   0  -0.658   5.5782  -5.9991  -0.1117
 GWT  C12  C  CH3   0  -0.703   5.7018  -4.0497  -1.6668
 GWT  O13  O  OH1   0  -0.670   6.3381  -3.8593   0.6657

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
 GWT  C4   C5   single    1.525  0.020  1.525
 GWT  C4   C3   single    1.531  0.020  1.531
 GWT  C5   C6   single    1.526  0.020  1.526
 GWT  C6   C7   single    1.528  0.020  1.528
 GWT  C6   C1   single    1.525  0.020  1.525
 GWT  C7   C8   single    1.528  0.020  1.528
 GWT  C8   C9   single    1.545  0.020  1.545
 GWT  C8   N22  single    1.452  0.020  1.452
 GWT  C10  C11  single    1.530  0.020  1.530
 GWT  C10  C12  single    1.529  0.020  1.529
 GWT  C10  O13  single    1.420  0.020  1.420
 GWT  C24  C23  single    1.531  0.020  1.531
 GWT  C24  C40  single    1.526  0.020  1.526
 GWT  C24  N25  single    1.447  0.020  1.447
 GWT  C26  N25  single    1.342  0.020  1.342
 GWT  C26  O39  double    1.220  0.020  1.220
 GWT  C26  C27  single    1.533  0.020  1.533
 GWT  C55  C54  single    1.526  0.020  1.526
 GWT  C55  C50  single    1.533  0.020  1.533
 GWT  C54  C53  single    1.522  0.020  1.522
 GWT  C53  C52  single    1.522  0.020  1.522
 GWT  C52  C51  single    1.526  0.020  1.526
 GWT  C51  C50  single    1.533  0.020  1.533
 GWT  C50  C3   single    1.541  0.020  1.541
 GWT  C3   C2   single    1.532  0.020  1.532
 GWT  C2   C1   single    1.525  0.020  1.525
 GWT  C9   O21  single    1.409  0.020  1.409
 GWT  N22  C23  single    1.336  0.020  1.336
 GWT  C23  O49  double    1.224  0.020  1.224
 GWT  C40  C41  single    1.505  0.020  1.505
 GWT  C41  C48  aromatic  1.392  0.020  1.392
 GWT  C41  C42  aromatic  1.390  0.020  1.390
 GWT  C48  C47  aromatic  1.385  0.020  1.385
 GWT  C47  C44  aromatic  1.395  0.020  1.395
 GWT  C44  O45  single    1.349  0.020  1.349
 GWT  C44  C43  aromatic  1.393  0.020  1.393
 GWT  O45  C46  single    1.415  0.020  1.415
 GWT  C43  C42  aromatic  1.389  0.020  1.389
 GWT  C27  C38  single    1.516  0.020  1.516
 GWT  C27  N28  single    1.454  0.020  1.454
 GWT  N28  C29  single    1.333  0.020  1.333
 GWT  C29  O37  double    1.221  0.020  1.221
 GWT  C29  C30  single    1.520  0.020  1.520
 GWT  C30  N31  single    1.477  0.020  1.477
 GWT  N31  C36  single    1.495  0.020  1.495
 GWT  N31  C32  single    1.498  0.020  1.498
 GWT  C36  C35  single    1.515  0.020  1.515
 GWT  C35  O34  single    1.405  0.020  1.405
 GWT  O34  C33  single    1.406  0.020  1.406
 GWT  C33  C32  single    1.515  0.020  1.515
 GWT  C9   C10  single    1.550  0.020  1.550
 GWT  C4   H1   single    0.970  0.020  1.090
 GWT  C4   H2   single    0.970  0.020  1.090
 GWT  C5   H3   single    0.970  0.020  1.090
 GWT  C5   H4   single    0.970  0.020  1.090
 GWT  C6   H5   single    0.970  0.020  1.090
 GWT  C7   H6   single    0.970  0.020  1.090
 GWT  C7   H7   single    0.970  0.020  1.090
 GWT  C8   H8   single    0.970  0.020  1.090
 GWT  C24  H9   single    0.970  0.020  1.090
 GWT  C55  H10  single    0.970  0.020  1.090
 GWT  C55  H11  single    0.970  0.020  1.090
 GWT  C54  H12  single    0.970  0.020  1.090
 GWT  C54  H13  single    0.970  0.020  1.090
 GWT  C53  H14  single    0.970  0.020  1.090
 GWT  C53  H15  single    0.970  0.020  1.090
 GWT  C52  H16  single    0.970  0.020  1.090
 GWT  C52  H17  single    0.970  0.020  1.090
 GWT  C51  H18  single    0.970  0.020  1.090
 GWT  C51  H19  single    0.970  0.020  1.090
 GWT  C50  H20  single    0.970  0.020  1.090
 GWT  C3   H21  single    0.970  0.020  1.090
 GWT  C2   H22  single    0.970  0.020  1.090
 GWT  C2   H23  single    0.970  0.020  1.090
 GWT  C1   H24  single    0.970  0.020  1.090
 GWT  C1   H25  single    0.970  0.020  1.090
 GWT  C9   H26  single    0.970  0.020  1.090
 GWT  O21  H27  single    0.850  0.020  0.980
 GWT  C11  H28  single    0.970  0.020  1.090
 GWT  C11  H29  single    0.970  0.020  1.090
 GWT  C11  H30  single    0.970  0.020  1.090
 GWT  C12  H31  single    0.970  0.020  1.090
 GWT  C12  H32  single    0.970  0.020  1.090
 GWT  C12  H33  single    0.970  0.020  1.090
 GWT  O13  H34  single    0.850  0.020  0.980
 GWT  N22  H35  single    0.860  0.020  1.020
 GWT  C40  H36  single    0.970  0.020  1.090
 GWT  C40  H37  single    0.970  0.020  1.090
 GWT  C48  H38  single    0.930  0.020  1.080
 GWT  C47  H39  single    0.930  0.020  1.080
 GWT  C46  H40  single    0.970  0.020  1.090
 GWT  C46  H41  single    0.970  0.020  1.090
 GWT  C46  H42  single    0.970  0.020  1.090
 GWT  C43  H43  single    0.930  0.020  1.080
 GWT  C42  H44  single    0.930  0.020  1.080
 GWT  N25  H45  single    0.860  0.020  1.020
 GWT  C27  H46  single    0.970  0.020  1.090
 GWT  C38  H47  single    0.970  0.020  1.090
 GWT  C38  H48  single    0.970  0.020  1.090
 GWT  C38  H49  single    0.970  0.020  1.090
 GWT  N28  H50  single    0.860  0.020  1.020
 GWT  C30  H51  single    0.970  0.020  1.090
 GWT  C30  H52  single    0.970  0.020  1.090
 GWT  N31  H53  single    0.890  0.020  1.040
 GWT  C36  H54  single    0.970  0.020  1.090
 GWT  C36  H55  single    0.970  0.020  1.090
 GWT  C35  H56  single    0.970  0.020  1.090
 GWT  C35  H57  single    0.970  0.020  1.090
 GWT  C33  H58  single    0.970  0.020  1.090
 GWT  C33  H59  single    0.970  0.020  1.090
 GWT  C32  H60  single    0.970  0.020  1.090
 GWT  C32  H61  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
 GWT  H2   C4   H1   106.06  3.000
 GWT  H2   C4   C3   110.65  3.000
 GWT  H1   C4   C3   109.11  3.000
 GWT  H2   C4   C5   108.64  3.000
 GWT  H1   C4   C5   109.58  3.000
 GWT  C3   C4   C5   112.59  3.000
 GWT  H4   C5   H3   106.33  3.000
 GWT  H4   C5   C6   110.03  3.000
 GWT  H3   C5   C6   109.10  3.000
 GWT  H4   C5   C4   109.71  3.000
 GWT  H3   C5   C4   108.98  3.000
 GWT  C6   C5   C4   112.50  3.000
 GWT  H5   C6   C1   108.14  3.000
 GWT  H5   C6   C7   109.06  3.000
 GWT  C1   C6   C7   112.54  3.000
 GWT  H5   C6   C5   107.40  3.000
 GWT  C1   C6   C5   109.27  3.000
 GWT  C7   C6   C5   110.27  3.000
 GWT  H7   C7   H6   105.89  3.000
 GWT  H7   C7   C8   109.09  3.000
 GWT  H6   C7   C8   109.21  3.000
 GWT  H7   C7   C6   109.31  3.000
 GWT  H6   C7   C6   108.72  3.000
 GWT  C8   C7   C6   114.30  3.000
 GWT  H8   C8   N22  106.41  3.000
 GWT  H8   C8   C9   107.98  3.000
 GWT  N22  C8   C9   108.85  3.000
 GWT  H8   C8   C7   109.12  3.000
 GWT  N22  C8   C7   108.66  3.000
 GWT  C9   C8   C7   115.45  3.000
 GWT  H9   C24  N25  107.68  3.000
 GWT  H9   C24  C40  109.19  3.000
 GWT  N25  C24  C40  110.67  3.000
 GWT  H9   C24  C23  109.44  3.000
 GWT  N25  C24  C23  108.55  3.000
 GWT  C40  C24  C23  111.24  3.000
 GWT  C27  C26  O39  121.84  3.000
 GWT  C27  C26  N25  114.25  3.000
 GWT  O39  C26  N25  123.87  3.000
 GWT  H11  C55  H10  106.23  3.000
 GWT  H11  C55  C50  108.65  3.000
 GWT  H10  C55  C50  110.62  3.000
 GWT  H11  C55  C54  109.25  3.000
 GWT  H10  C55  C54  108.75  3.000
 GWT  C50  C55  C54  113.11  3.000
 GWT  H13  C54  H12  106.32  3.000
 GWT  H13  C54  C53  109.27  3.000
 GWT  H12  C54  C53  110.59  3.000
 GWT  H13  C54  C55  109.22  3.000
 GWT  H12  C54  C55  109.69  3.000
 GWT  C53  C54  C55  111.59  3.000
 GWT  H15  C53  H14  106.51  3.000
 GWT  H15  C53  C52  110.51  3.000
 GWT  H14  C53  C52  109.39  3.000
 GWT  H15  C53  C54  110.52  3.000
 GWT  H14  C53  C54  109.45  3.000
 GWT  C52  C53  C54  110.36  3.000
 GWT  H17  C52  H16  106.30  3.000
 GWT  H17  C52  C51  109.10  3.000
 GWT  H16  C52  C51  109.74  3.000
 GWT  H17  C52  C53  109.28  3.000
 GWT  H16  C52  C53  110.48  3.000
 GWT  C51  C52  C53  111.78  3.000
 GWT  H19  C51  H18  106.33  3.000
 GWT  H19  C51  C50  110.69  3.000
 GWT  H18  C51  C50  109.05  3.000
 GWT  H19  C51  C52  108.57  3.000
 GWT  H18  C51  C52  109.31  3.000
 GWT  C50  C51  C52  112.68  3.000
 GWT  H20  C50  C3   107.56  3.000
 GWT  H20  C50  C51  107.47  3.000
 GWT  C3   C50  C51  112.52  3.000
 GWT  H20  C50  C55  107.93  3.000
 GWT  C3   C50  C55  111.73  3.000
 GWT  C51  C50  C55  109.42  3.000
 GWT  H21  C3   C2   107.68  3.000
 GWT  H21  C3   C50  107.46  3.000
 GWT  C2   C3   C50  112.05  3.000
 GWT  H21  C3   C4   107.52  3.000
 GWT  C2   C3   C4   109.07  3.000
 GWT  C50  C3   C4   112.82  3.000
 GWT  H23  C2   H22  106.14  3.000
 GWT  H23  C2   C1   108.51  3.000
 GWT  H22  C2   C1   108.90  3.000
 GWT  H23  C2   C3   110.96  3.000
 GWT  H22  C2   C3   108.89  3.000
 GWT  C1   C2   C3   113.18  3.000
 GWT  H25  C1   H24  106.24  3.000
 GWT  H25  C1   C2   108.70  3.000
 GWT  H24  C1   C2   109.61  3.000
 GWT  H25  C1   C6   110.91  3.000
 GWT  H24  C1   C6   108.96  3.000
 GWT  C2   C1   C6   112.23  3.000
 GWT  H26  C9   O21  105.65  3.000
 GWT  H26  C9   C10  106.75  3.000
 GWT  O21  C9   C10  110.47  3.000
 GWT  H26  C9   C8   108.06  3.000
 GWT  C10  C9   C8   115.91  3.000
 GWT  O21  C9   C8   109.45  3.000
 GWT  H27  O21  C9   109.34  3.000
 GWT  H35  N22  C23  118.01  3.000
 GWT  H35  N22  C8   117.17  3.000
 GWT  C23  N22  C8   124.80  3.000
 GWT  O49  C23  N22  124.32  3.000
 GWT  O49  C23  C24  121.12  3.000
 GWT  N22  C23  C24  114.51  3.000
 GWT  H37  C40  H36  106.46  3.000
 GWT  H37  C40  C41  109.87  3.000
 GWT  H36  C40  C41  110.04  3.000
 GWT  H37  C40  C24  107.94  3.000
 GWT  H36  C40  C24  109.52  3.000
 GWT  C41  C40  C24  112.79  3.000
 GWT  C42  C41  C48  117.55  3.000
 GWT  C42  C41  C40  121.10  3.000
 GWT  C48  C41  C40  121.33  3.000
 GWT  H38  C48  C47  118.73  3.000
 GWT  H38  C48  C41  119.84  3.000
 GWT  C47  C48  C41  121.42  3.000
 GWT  H39  C47  C44  119.62  3.000
 GWT  H39  C47  C48  120.08  3.000
 GWT  C44  C47  C48  120.26  3.000
 GWT  C43  C44  O45  124.45  3.000
 GWT  C43  C44  C47  119.13  3.000
 GWT  O45  C44  C47  116.42  3.000
 GWT  C46  O45  C44  118.68  3.000
 GWT  H42  C46  H41  108.86  3.000
 GWT  H42  C46  H40  108.86  3.000
 GWT  H41  C46  H40  108.83  3.000
 GWT  H42  C46  O45  111.94  3.000
 GWT  H41  C46  O45  111.82  3.000
 GWT  H40  C46  O45  106.43  3.000
 GWT  H43  C43  C42  118.88  3.000
 GWT  H43  C43  C44  121.52  3.000
 GWT  C42  C43  C44  119.60  3.000
 GWT  H44  C42  C43  118.17  3.000
 GWT  H44  C42  C41  119.80  3.000
 GWT  C43  C42  C41  122.03  3.000
 GWT  H45  N25  C26  118.77  3.000
 GWT  H45  N25  C24  117.89  3.000
 GWT  C26  N25  C24  123.34  3.000
 GWT  H46  C27  N28  107.80  3.000
 GWT  H46  C27  C38  109.16  3.000
 GWT  N28  C27  C38  110.01  3.000
 GWT  H46  C27  C26  109.52  3.000
 GWT  N28  C27  C26  108.01  3.000
 GWT  C38  C27  C26  112.23  3.000
 GWT  H49  C38  H48  107.84  3.000
 GWT  H49  C38  H47  107.84  3.000
 GWT  H48  C38  H47  108.80  3.000
 GWT  H49  C38  C27  110.52  3.000
 GWT  H48  C38  C27  111.73  3.000
 GWT  H47  C38  C27  110.01  3.000
 GWT  H50  N28  C29  118.90  3.000
 GWT  H50  N28  C27  117.24  3.000
 GWT  C29  N28  C27  123.52  3.000
 GWT  C30  C29  O37  120.39  3.000
 GWT  C30  C29  N28  114.36  3.000
 GWT  O37  C29  N28  125.23  3.000
 GWT  H52  C30  H51  108.10  3.000
 GWT  H52  C30  N31  108.85  3.000
 GWT  H51  C30  N31  108.31  3.000
 GWT  H52  C30  C29  113.12  3.000
 GWT  H51  C30  C29  108.71  3.000
 GWT  N31  C30  C29  109.63  3.000
 GWT  H53  N31  C32  107.45  3.000
 GWT  H53  N31  C36  108.85  3.000
 GWT  C32  N31  C36  109.30  3.000
 GWT  H53  N31  C30  106.46  3.000
 GWT  C32  N31  C30  112.58  3.000
 GWT  C36  N31  C30  112.00  3.000
 GWT  H55  C36  H54  108.77  3.000
 GWT  H55  C36  C35  111.66  3.000
 GWT  H54  C36  C35  110.91  3.000
 GWT  H55  C36  N31  106.99  3.000
 GWT  H54  C36  N31  108.68  3.000
 GWT  C35  C36  N31  109.71  3.000
 GWT  H57  C35  H56  107.66  3.000
 GWT  H57  C35  O34  108.28  3.000
 GWT  H56  C35  O34  110.91  3.000
 GWT  H57  C35  C36  108.41  3.000
 GWT  H56  C35  C36  109.88  3.000
 GWT  O34  C35  C36  111.58  3.000
 GWT  C33  O34  C35  110.92  3.000
 GWT  H59  C33  H58  107.77  3.000
 GWT  H59  C33  C32  108.37  3.000
 GWT  H58  C33  C32  109.72  3.000
 GWT  H59  C33  O34  108.21  3.000
 GWT  H58  C33  O34  111.03  3.000
 GWT  C32  C33  O34  111.62  3.000
 GWT  H61  C32  H60  109.29  3.000
 GWT  H61  C32  C33  110.56  3.000
 GWT  H60  C32  C33  111.67  3.000
 GWT  H61  C32  N31  108.84  3.000
 GWT  H60  C32  N31  106.78  3.000
 GWT  C33  C32  N31  109.58  3.000
 GWT  O13  C10  C12  110.63  3.000
 GWT  O13  C10  C11  108.85  3.000
 GWT  C12  C10  C11  109.41  3.000
 GWT  O13  C10  C9   105.75  3.000
 GWT  C12  C10  C9   112.39  3.000
 GWT  C11  C10  C9   109.71  3.000
 GWT  H30  C11  H29  108.19  3.000
 GWT  H30  C11  H28  107.26  3.000
 GWT  H29  C11  H28  107.75  3.000
 GWT  H30  C11  C10  112.42  3.000
 GWT  H29  C11  C10  111.43  3.000
 GWT  H28  C11  C10  109.60  3.000
 GWT  H33  C12  H32  107.49  3.000
 GWT  H33  C12  H31  106.71  3.000
 GWT  H32  C12  H31  107.96  3.000
 GWT  H33  C12  C10  110.35  3.000
 GWT  H32  C12  C10  112.34  3.000
 GWT  H31  C12  C10  111.73  3.000
 GWT  H34  O13  C10  108.10  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
 GWT  CONST_01  C44  C47  C48  C41     0.00   0.0  0
 GWT  CONST_02  C44  C43  C42  C41     0.00   0.0  0
 GWT  CONST_03  C43  C42  C41  C48     0.00   0.0  0
 GWT  CONST_04  C43  C44  C47  C48     0.00   0.0  0
 GWT  CONST_05  C42  C41  C48  C47     0.00   0.0  0
 GWT  CONST_06  C42  C43  C44  C47     0.00   0.0  0
 GWT  CONST_07  C47  C48  C41  C40   180.00   0.0  0
 GWT  CONST_08  C43  C42  C41  C40   180.00   0.0  0
 GWT  CONST_09  O45  C44  C47  C48   180.00   0.0  0
 GWT  CONST_10  C42  C43  C44  O45   180.00   0.0  0
 GWT  CONST_11  H39  C47  C48  C41   180.00   0.0  0
 GWT  CONST_12  H43  C43  C42  C41   180.00   0.0  0
 GWT  CONST_13  H44  C42  C41  C48   180.00   0.0  0
 GWT  CONST_14  H38  C48  C47  C44   180.00   0.0  0
 GWT  CONST_15  C24  C23  N22  C8    180.00   0.0  0
 GWT  CONST_16  O49  C23  N22  C8      0.00   0.0  0
 GWT  CONST_17  O39  C26  N25  C24     0.00   0.0  0
 GWT  CONST_18  C27  C26  N25  C24   180.00   0.0  0
 GWT  CONST_19  O37  C29  N28  C27     0.00   0.0  0
 GWT  CONST_20  C30  C29  N28  C27   180.00   0.0  0
 GWT  CONST_21  H35  N22  C23  C24     0.00   0.0  0
 GWT  CONST_22  H45  N25  C26  O39   180.00   0.0  0
 GWT  CONST_23  H50  N28  C29  O37   180.00   0.0  0
 GWT  Var_01    C3   C4   C5   C6    -56.29  30.0  1
 GWT  Var_02    C3   C2   C1   C6     55.68  30.0  1
 GWT  Var_03    C52  C53  C54  C55   -55.03  30.0  1
 GWT  Var_04    C51  C52  C53  C54    55.45  30.0  1
 GWT  Var_05    C50  C55  C54  C53    55.30  30.0  1
 GWT  Var_06    C50  C51  C52  C53   -55.81  30.0  1
 GWT  Var_07    O34  C35  C36  N31   -57.68  30.0  1
 GWT  Var_08    O34  C33  C32  N31    57.66  30.0  1
 GWT  Var_09    C32  C33  O34  C35   -60.30  30.0  1
 GWT  Var_10    C48  C41  C40  C24   118.52  30.0  2
 GWT  Var_11    C43  C44  O45  C46     1.24  30.0  2
 GWT  Var_12    N31  C30  C29  N28   161.81  30.0  3
 GWT  Var_13    H40  C46  O45  C44   178.37  30.0  3
 GWT  Var_14    H28  C11  C10  C9   -172.04  30.0  3
 GWT  Var_15    H31  C12  C10  C9    -56.37  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
 GWT  chir_01  C6   C5   C7   C1   positiv
 GWT  chir_02  C8   N22  C9   C7   positiv
 GWT  chir_03  C24  N25  C23  C40  positiv
 GWT  chir_04  C50  C55  C51  C3   positiv
 GWT  chir_05  C3   C2   C50  C4   negativ
 GWT  chir_06  C9   O21  C8   C10  positiv
 GWT  chir_07  C27  C26  C38  N28  positiv
 GWT  chir_08  N31  C30  C36  C32  negativ

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
 GWT  plan-1  C24  0.020
 GWT  plan-1  C26  0.020
 GWT  plan-1  N25  0.020
 GWT  plan-1  O39  0.020
 GWT  plan-1  C27  0.020
 GWT  plan-1  H45  0.020
 GWT  plan-2  C40  0.020
 GWT  plan-2  C41  0.020
 GWT  plan-2  C48  0.020
 GWT  plan-2  C47  0.020
 GWT  plan-2  C44  0.020
 GWT  plan-2  O45  0.020
 GWT  plan-2  C43  0.020
 GWT  plan-2  C42  0.020
 GWT  plan-2  H38  0.020
 GWT  plan-2  H39  0.020
 GWT  plan-2  H43  0.020
 GWT  plan-2  H44  0.020
 GWT  plan-3  C27  0.020
 GWT  plan-3  N28  0.020
 GWT  plan-3  C29  0.020
 GWT  plan-3  O37  0.020
 GWT  plan-3  C30  0.020
 GWT  plan-3  H50  0.020
 GWT  plan-4  C8   0.020
 GWT  plan-4  C24  0.020
 GWT  plan-4  N22  0.020
 GWT  plan-4  C23  0.020
 GWT  plan-4  O49  0.020
 GWT  plan-4  H35  0.020

