# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 12:25:47 2020
#   Inital geometry file: a 226 line input string
#   Ligand name: "(2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-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]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)[C@H](C)CO)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
 GW2  GW2  "(2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide"
  ligand  102  46  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GW2
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
 GW2  C4   C  CH1   0  -0.190    6.1156   1.5276  -1.1793
 GW2  C5   C  CH1   0  -0.200    4.9616   0.5093  -1.0933
 GW2  C6   C  CH2   0  -0.430    4.9146  -0.3770  -2.3414
 GW2  C7   C  CH2   0  -0.453    5.0793  -0.3499   0.1689
 GW2  C8   C  CH1   0  -0.120    3.9337  -1.3291   0.4121
 GW2  C10  C  CH1   0  -0.300    5.3625  -3.0375   1.7022
 GW2  C24  C  CH1   0  -0.212    0.3287  -0.1350   0.2813
 GW2  C53  C  CH2   0  -0.430    6.1327   2.5033   0.0012
 GW2  C52  C  CH2   0  -0.426    7.2776   3.5068  -0.0863
 GW2  C51  C  CH2   0  -0.430    7.2439   4.2754  -1.4005
 GW2  C50  C  CH2   0  -0.413    7.2271   3.3122  -2.5799
 GW2  C3   C  CH1   0  -0.212    6.0691   2.3201  -2.4953
 GW2  C2   C  CH2   0  -0.412    6.0431   1.3938  -3.7043
 GW2  C1   C  CH2   0  -0.430    4.8713   0.4283  -3.6323
 GW2  C9   C  CH1   0   0.077    4.1257  -2.1354   1.7125
 GW2  O21  O  OH1   0  -0.670    2.9977  -2.9469   1.9645
 GW2  C11  C  CH3   0  -0.673    5.3543  -4.0630   0.5720
 GW2  C12  C  CH2   0  -0.125    5.5197  -3.7047   3.0649
 GW2  O13  O  OH1   0  -0.675    6.7999  -4.2970   3.1375
 GW2  N22  N  NH1   0  -0.638    2.6781  -0.6056   0.4957
 GW2  C23  C  C     0   0.550    1.5569  -0.9240  -0.1665
 GW2  O49  O  O     0  -0.480    1.4749  -1.8008  -1.0121
 GW2  C40  C  CH2   0  -0.536   -0.2047  -0.7560   1.5930
 GW2  C41  C  CR6   0   0.128   -1.4447  -0.0707   2.0859
 GW2  C48  C  CR16  0  -0.276   -1.3582   1.0662   2.8897
 GW2  C47  C  CR16  0  -0.327   -2.4880   1.7327   3.3206
 GW2  C44  C  CR6   0   0.364   -3.7556   1.2770   2.9501
 GW2  O45  O  O2    0  -0.470   -4.8044   1.9805   3.4233
 GW2  C46  C  CH3   0  -0.441   -6.1085   1.5615   3.0837
 GW2  C43  C  CR16  0  -0.368   -3.8603   0.1491   2.1429
 GW2  C42  C  CR16  0  -0.291   -2.7093  -0.5104   1.7233
 GW2  N25  N  NH1   0  -0.631   -0.6666  -0.1671  -0.7545
 GW2  O39  O  O     0  -0.482   -1.3809   1.9703  -0.5297
 GW2  C27  C  CH1   0  -0.191   -2.5352   0.5862  -2.0973
 GW2  C38  C  CH3   0  -0.652   -2.2709   1.4173  -3.3490
 GW2  N28  N  NH1   0  -0.637   -3.8128   0.8932  -1.4892
 GW2  C29  C  C     0   0.540   -4.9691   0.3319  -1.8767
 GW2  O37  O  O     0  -0.488   -5.0433  -0.5275  -2.7403
 GW2  C30  C  CH2   0  -0.411   -6.1910   0.8934  -1.1644
 GW2  N31  N  NT    0  -0.414   -7.2762  -0.0456  -1.1040
 GW2  C36  C  CH2   0  -0.306   -8.5197   0.6007  -0.7230
 GW2  C35  C  CH2   0  -0.189   -9.6499  -0.4099  -0.7279
 GW2  O34  O  O2    0  -0.484   -9.3794  -1.4942   0.1325
 GW2  C33  C  CH2   0  -0.182   -8.1719  -2.1291  -0.2238
 GW2  C32  C  CH2   0  -0.323   -7.0054  -1.1598  -0.2138
 GW2  H1   H  HCH1  0   0.192    7.0601   0.9596  -1.1707
 GW2  H2   H  HCH1  0   0.204    4.0264   1.0854  -1.0489
 GW2  H3   H  HCH2  0   0.205    5.8005  -1.0243  -2.3501
 GW2  H4   H  HCH2  0   0.233    4.0474  -1.0400  -2.3003
 GW2  H5   H  HCH2  0   0.235    6.0184  -0.9080   0.1154
 GW2  H6   H  HCH2  0   0.235    5.1599   0.2860   1.0555
 GW2  H7   H  HCH1  0   0.258    3.8381  -2.0270  -0.4196
 GW2  H8   H  HCH1  0   0.240    6.2306  -2.3826   1.5752
 GW2  H9   H  HCH1  0   0.292    0.5970   0.9069   0.4648
 GW2  H10  H  HCH2  0   0.204    5.1774   3.0426   0.0211
 GW2  H11  H  HCH2  0   0.229    6.2027   1.9685   0.9501
 GW2  H12  H  HCH2  0   0.224    7.2344   4.1944   0.7621
 GW2  H13  H  HCH2  0   0.207    8.2317   2.9739  -0.0063
 GW2  H14  H  HCH2  0   0.207    6.3473   4.9039  -1.4315
 GW2  H15  H  HCH2  0   0.223    8.1002   4.9510  -1.4711
 GW2  H16  H  HCH2  0   0.220    7.1681   3.8648  -3.5225
 GW2  H17  H  HCH2  0   0.203    8.1716   2.7546  -2.6067
 GW2  H18  H  HCH1  0   0.196    5.1323   2.8990  -2.4961
 GW2  H19  H  HCH2  0   0.220    6.0003   1.9858  -4.6236
 GW2  H20  H  HCH2  0   0.202    6.9822   0.8281  -3.7417
 GW2  H21  H  HCH2  0   0.225    4.8724  -0.2441  -4.4939
 GW2  H22  H  HCH2  0   0.208    3.9322   0.9910  -3.6770
 GW2  H23  H  HCH1  0   0.212    4.2573  -1.4085   2.5298
 GW2  H24  H  HOH1  0   0.450    2.2987  -2.4027   2.3356
 GW2  H25  H  HCH3  0   0.225    4.4721  -4.7025   0.6207
 GW2  H26  H  HCH3  0   0.227    5.3714  -3.5911  -0.4110
 GW2  H27  H  HCH3  0   0.238    6.2327  -4.7043   0.6304
 GW2  H28  H  HCH2  0   0.192    5.3926  -2.9477   3.8519
 GW2  H29  H  HCH2  0   0.196    4.7293  -4.4508   3.2065
 GW2  H30  H  HOH1  0   0.453    6.8414  -4.8193   3.9432
 GW2  H31  H  HNH1  0   0.400    2.6467   0.1769   1.1333
 GW2  H32  H  HCH2  0   0.267   -0.3995  -1.8181   1.4217
 GW2  H33  H  HCH2  0   0.257    0.5786  -0.6946   2.3526
 GW2  H34  H  HCR6  0   0.246   -0.3850   1.4388   3.1884
 GW2  H35  H  HCR6  0   0.259   -2.4001   2.6087   3.9515
 GW2  H36  H  HCH3  0   0.230   -6.3237   0.5497   3.4384
 GW2  H37  H  HCH3  0   0.264   -6.7945   2.2535   3.5657
 GW2  H38  H  HCH3  0   0.216   -6.2813   1.5988   2.0042
 GW2  H39  H  HCR6  0   0.268   -4.8223  -0.2411   1.8400
 GW2  H40  H  HCR6  0   0.249   -2.8154  -1.3882   1.0969
 GW2  H41  H  HNH1  0   0.403   -0.8231  -1.0530  -1.2103
 GW2  H42  H  HCH1  0   0.272   -2.5375  -0.4718  -2.3642
 GW2  H43  H  HCH3  0   0.234   -2.2811   2.4822  -3.1192
 GW2  H44  H  HCH3  0   0.240   -1.3019   1.1663  -3.7813
 GW2  H45  H  HCH3  0   0.247   -3.0354   1.2185  -4.0989
 GW2  H46  H  HNH1  0   0.400   -3.8291   1.6199  -0.7900
 GW2  H47  H  HCH2  0   0.217   -5.9000   1.2737  -0.1700
 GW2  H48  H  HCH2  0   0.290   -6.5135   1.7700  -1.7365
 GW2  H50  H  HCH2  0   0.200   -8.4495   1.0686   0.2750
 GW2  H51  H  HCH2  0   0.249   -8.7495   1.3962  -1.4358
 GW2  H52  H  HCH2  0   0.239  -10.5728   0.0587  -0.3840
 GW2  H53  H  HCH2  0   0.203   -9.8132  -0.7662  -1.7548
 GW2  H54  H  HCH2  0   0.240   -7.9971  -2.9297   0.4960
 GW2  H55  H  HCH2  0   0.204   -8.2545  -2.5813  -1.2221
 GW2  H56  H  HCH2  0   0.250   -6.1102  -1.6921  -0.5401
 GW2  H57  H  HCH2  0   0.196   -6.8230  -0.8157   0.8209
 GW2  C26  C  C     0   0.565   -1.4698   0.8660  -1.0425

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
 GW2  C30  N31  single    1.436  0.020  1.436
 GW2  C30  C29  single    1.522  0.020  1.522
 GW2  C32  N31  single    1.452  0.020  1.452
 GW2  C32  C33  single    1.517  0.020  1.517
 GW2  N31  C36  single    1.452  0.020  1.452
 GW2  C33  O34  single    1.410  0.020  1.410
 GW2  C29  O37  double    1.221  0.020  1.221
 GW2  C29  N28  single    1.342  0.020  1.342
 GW2  N28  C27  single    1.448  0.020  1.448
 GW2  C36  C35  single    1.516  0.020  1.516
 GW2  O34  C35  single    1.410  0.020  1.410
 GW2  C38  C27  single    1.526  0.020  1.526
 GW2  C27  C26  single    1.525  0.020  1.525
 GW2  C26  O39  double    1.221  0.020  1.221
 GW2  C26  N25  single    1.340  0.020  1.340
 GW2  C47  C48  aromatic  1.381  0.020  1.381
 GW2  C47  C44  aromatic  1.397  0.020  1.397
 GW2  O45  C44  single    1.349  0.020  1.349
 GW2  O45  C46  single    1.411  0.020  1.411
 GW2  C48  C41  aromatic  1.395  0.020  1.395
 GW2  N25  C24  single    1.437  0.020  1.437
 GW2  C44  C43  aromatic  1.391  0.020  1.391
 GW2  C41  C40  single    1.500  0.020  1.500
 GW2  C41  C42  aromatic  1.387  0.020  1.387
 GW2  C24  C40  single    1.546  0.020  1.546
 GW2  C24  C23  single    1.527  0.020  1.527
 GW2  O49  C23  double    1.221  0.020  1.221
 GW2  C43  C42  aromatic  1.391  0.020  1.391
 GW2  C1   C2   single    1.520  0.020  1.520
 GW2  C1   C6   single    1.522  0.020  1.522
 GW2  C23  N22  single    1.341  0.020  1.341
 GW2  C2   C3   single    1.523  0.020  1.523
 GW2  C6   C5   single    1.531  0.020  1.531
 GW2  N22  C8   single    1.452  0.020  1.452
 GW2  C3   C50  single    1.527  0.020  1.527
 GW2  C3   C4   single    1.537  0.020  1.537
 GW2  C5   C4   single    1.541  0.020  1.541
 GW2  C5   C7   single    1.531  0.020  1.531
 GW2  O13  C12  single    1.412  0.020  1.412
 GW2  C8   C7   single    1.527  0.020  1.527
 GW2  C8   C9   single    1.542  0.020  1.542
 GW2  C12  C10  single    1.525  0.020  1.525
 GW2  C50  C51  single    1.523  0.020  1.523
 GW2  C11  C10  single    1.526  0.020  1.526
 GW2  C4   C53  single    1.532  0.020  1.532
 GW2  C10  C9   single    1.531  0.020  1.531
 GW2  C51  C52  single    1.523  0.020  1.523
 GW2  C9   O21  single    1.412  0.020  1.412
 GW2  C53  C52  single    1.525  0.020  1.525
 GW2  C4   H1   single    0.970  0.020  1.090
 GW2  C5   H2   single    0.970  0.020  1.090
 GW2  C6   H3   single    0.970  0.020  1.090
 GW2  C6   H4   single    0.970  0.020  1.090
 GW2  C7   H5   single    0.970  0.020  1.090
 GW2  C7   H6   single    0.970  0.020  1.090
 GW2  C8   H7   single    0.970  0.020  1.090
 GW2  C10  H8   single    0.970  0.020  1.090
 GW2  C24  H9   single    0.970  0.020  1.090
 GW2  C53  H10  single    0.970  0.020  1.090
 GW2  C53  H11  single    0.970  0.020  1.090
 GW2  C52  H12  single    0.970  0.020  1.090
 GW2  C52  H13  single    0.970  0.020  1.090
 GW2  C51  H14  single    0.970  0.020  1.090
 GW2  C51  H15  single    0.970  0.020  1.090
 GW2  C50  H16  single    0.970  0.020  1.090
 GW2  C50  H17  single    0.970  0.020  1.090
 GW2  C3   H18  single    0.970  0.020  1.090
 GW2  C2   H19  single    0.970  0.020  1.090
 GW2  C2   H20  single    0.970  0.020  1.090
 GW2  C1   H21  single    0.970  0.020  1.090
 GW2  C1   H22  single    0.970  0.020  1.090
 GW2  C9   H23  single    0.970  0.020  1.090
 GW2  O21  H24  single    0.850  0.020  0.980
 GW2  C11  H25  single    0.970  0.020  1.090
 GW2  C11  H26  single    0.970  0.020  1.090
 GW2  C11  H27  single    0.970  0.020  1.090
 GW2  C12  H28  single    0.970  0.020  1.090
 GW2  C12  H29  single    0.970  0.020  1.090
 GW2  O13  H30  single    0.850  0.020  0.980
 GW2  N22  H31  single    0.860  0.020  1.020
 GW2  C40  H32  single    0.970  0.020  1.090
 GW2  C40  H33  single    0.970  0.020  1.090
 GW2  C48  H34  single    0.930  0.020  1.080
 GW2  C47  H35  single    0.930  0.020  1.080
 GW2  C46  H36  single    0.970  0.020  1.090
 GW2  C46  H37  single    0.970  0.020  1.090
 GW2  C46  H38  single    0.970  0.020  1.090
 GW2  C43  H39  single    0.930  0.020  1.080
 GW2  C42  H40  single    0.930  0.020  1.080
 GW2  N25  H41  single    0.860  0.020  1.020
 GW2  C27  H42  single    0.970  0.020  1.090
 GW2  C38  H43  single    0.970  0.020  1.090
 GW2  C38  H44  single    0.970  0.020  1.090
 GW2  C38  H45  single    0.970  0.020  1.090
 GW2  N28  H46  single    0.860  0.020  1.020
 GW2  C30  H47  single    0.970  0.020  1.090
 GW2  C30  H48  single    0.970  0.020  1.090
 GW2  C36  H50  single    0.970  0.020  1.090
 GW2  C36  H51  single    0.970  0.020  1.090
 GW2  C35  H52  single    0.970  0.020  1.090
 GW2  C35  H53  single    0.970  0.020  1.090
 GW2  C33  H54  single    0.970  0.020  1.090
 GW2  C33  H55  single    0.970  0.020  1.090
 GW2  C32  H56  single    0.970  0.020  1.090
 GW2  C32  H57  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
 GW2  H1   C4   C3   107.36  3.000
 GW2  H1   C4   C53  108.22  3.000
 GW2  C3   C4   C53  109.38  3.000
 GW2  H1   C4   C5   107.50  3.000
 GW2  C53  C4   C5   112.72  3.000
 GW2  C3   C4   C5   111.46  3.000
 GW2  H2   C5   C7   109.03  3.000
 GW2  H2   C5   C6   108.07  3.000
 GW2  C7   C5   C6   110.45  3.000
 GW2  H2   C5   C4   107.03  3.000
 GW2  C7   C5   C4   111.05  3.000
 GW2  C6   C5   C4   111.09  3.000
 GW2  H4   C6   H3   106.44  3.000
 GW2  H4   C6   C1   109.30  3.000
 GW2  H3   C6   C1   109.17  3.000
 GW2  H4   C6   C5   110.18  3.000
 GW2  H3   C6   C5   108.85  3.000
 GW2  C1   C6   C5   112.70  3.000
 GW2  H6   C7   H5   105.84  3.000
 GW2  H6   C7   C8   107.40  3.000
 GW2  H5   C7   C8   108.96  3.000
 GW2  H6   C7   C5   110.33  3.000
 GW2  H5   C7   C5   108.17  3.000
 GW2  C8   C7   C5   115.69  3.000
 GW2  H7   C8   N22  106.69  3.000
 GW2  H7   C8   C9   108.63  3.000
 GW2  N22  C8   C9   108.65  3.000
 GW2  H7   C8   C7   110.79  3.000
 GW2  C9   C8   C7   112.10  3.000
 GW2  N22  C8   C7   109.79  3.000
 GW2  H8   C10  C12  106.47  3.000
 GW2  H8   C10  C11  108.69  3.000
 GW2  C12  C10  C11  111.61  3.000
 GW2  H8   C10  C9   106.79  3.000
 GW2  C11  C10  C9   113.37  3.000
 GW2  C12  C10  C9   109.57  3.000
 GW2  H9   C24  N25  108.23  3.000
 GW2  H9   C24  C40  109.00  3.000
 GW2  N25  C24  C40  111.32  3.000
 GW2  H9   C24  C23  110.17  3.000
 GW2  C40  C24  C23  108.59  3.000
 GW2  N25  C24  C23  109.53  3.000
 GW2  H11  C53  H10  106.31  3.000
 GW2  H11  C53  C52  108.92  3.000
 GW2  H10  C53  C52  109.35  3.000
 GW2  H11  C53  C4   111.02  3.000
 GW2  H10  C53  C4   108.50  3.000
 GW2  C52  C53  C4   112.54  3.000
 GW2  H13  C52  H12  106.48  3.000
 GW2  H13  C52  C51  109.14  3.000
 GW2  H12  C52  C51  110.58  3.000
 GW2  H13  C52  C53  109.23  3.000
 GW2  H12  C52  C53  109.86  3.000
 GW2  C51  C52  C53  111.41  3.000
 GW2  H15  C51  H14  106.55  3.000
 GW2  H15  C51  C50  110.46  3.000
 GW2  H14  C51  C50  109.39  3.000
 GW2  H15  C51  C52  110.51  3.000
 GW2  H14  C51  C52  109.40  3.000
 GW2  C50  C51  C52  110.45  3.000
 GW2  H17  C50  H16  106.38  3.000
 GW2  H17  C50  C3   108.90  3.000
 GW2  H16  C50  C3   109.57  3.000
 GW2  H17  C50  C51  109.33  3.000
 GW2  H16  C50  C51  110.38  3.000
 GW2  C3   C50  C51  112.11  3.000
 GW2  H18  C3   C2   107.73  3.000
 GW2  H18  C3   C50  107.67  3.000
 GW2  C2   C3   C50  111.35  3.000
 GW2  H18  C3   C4   107.30  3.000
 GW2  C50  C3   C4   111.07  3.000
 GW2  C2   C3   C4   111.50  3.000
 GW2  H20  C2   H19  106.49  3.000
 GW2  H20  C2   C1   109.51  3.000
 GW2  H19  C2   C1   110.68  3.000
 GW2  H20  C2   C3   109.03  3.000
 GW2  H19  C2   C3   109.78  3.000
 GW2  C1   C2   C3   111.21  3.000
 GW2  H22  C1   H21  106.54  3.000
 GW2  H22  C1   C2   109.43  3.000
 GW2  H21  C1   C2   110.66  3.000
 GW2  H22  C1   C6   109.31  3.000
 GW2  H21  C1   C6   110.07  3.000
 GW2  C2   C1   C6   110.75  3.000
 GW2  H23  C9   O21  110.01  3.000
 GW2  H23  C9   C10  107.29  3.000
 GW2  O21  C9   C10  107.93  3.000
 GW2  H23  C9   C8   107.18  3.000
 GW2  O21  C9   C8   110.58  3.000
 GW2  C10  C9   C8   113.77  3.000
 GW2  H24  O21  C9   108.95  3.000
 GW2  H27  C11  H26  106.88  3.000
 GW2  H27  C11  H25  107.74  3.000
 GW2  H26  C11  H25  107.86  3.000
 GW2  H27  C11  C10  110.58  3.000
 GW2  H26  C11  C10  112.13  3.000
 GW2  H25  C11  C10  111.42  3.000
 GW2  H29  C12  H28  107.03  3.000
 GW2  H29  C12  O13  111.19  3.000
 GW2  H28  C12  O13  110.90  3.000
 GW2  H29  C12  C10  109.81  3.000
 GW2  H28  C12  C10  109.05  3.000
 GW2  O13  C12  C10  108.83  3.000
 GW2  H30  O13  C12  108.07  3.000
 GW2  H31  N22  C23  118.03  3.000
 GW2  H31  N22  C8   116.71  3.000
 GW2  C23  N22  C8   125.21  3.000
 GW2  O49  C23  N22  124.67  3.000
 GW2  N22  C23  C24  113.90  3.000
 GW2  O49  C23  C24  121.35  3.000
 GW2  H33  C40  H32  106.93  3.000
 GW2  H33  C40  C41  109.78  3.000
 GW2  H32  C40  C41  110.37  3.000
 GW2  H33  C40  C24  108.65  3.000
 GW2  H32  C40  C24  108.59  3.000
 GW2  C41  C40  C24  112.36  3.000
 GW2  C42  C41  C48  117.75  3.000
 GW2  C42  C41  C40  121.52  3.000
 GW2  C48  C41  C40  120.69  3.000
 GW2  H34  C48  C47  118.86  3.000
 GW2  H34  C48  C41  119.64  3.000
 GW2  C47  C48  C41  121.50  3.000
 GW2  H35  C47  C44  119.47  3.000
 GW2  H35  C47  C48  120.38  3.000
 GW2  C44  C47  C48  120.15  3.000
 GW2  C43  C44  O45  124.62  3.000
 GW2  C43  C44  C47  119.13  3.000
 GW2  O45  C44  C47  116.26  3.000
 GW2  C46  O45  C44  118.64  3.000
 GW2  H38  C46  H37  108.43  3.000
 GW2  H38  C46  H36  108.70  3.000
 GW2  H37  C46  H36  108.72  3.000
 GW2  H38  C46  O45  111.92  3.000
 GW2  H37  C46  O45  106.70  3.000
 GW2  H36  C46  O45  112.24  3.000
 GW2  H39  C43  C42  118.71  3.000
 GW2  H39  C43  C44  121.47  3.000
 GW2  C42  C43  C44  119.81  3.000
 GW2  H40  C42  C43  118.52  3.000
 GW2  H40  C42  C41  119.81  3.000
 GW2  C43  C42  C41  121.67  3.000
 GW2  H41  N25  C26  119.15  3.000
 GW2  H41  N25  C24  116.93  3.000
 GW2  C26  N25  C24  123.57  3.000
 GW2  H42  C27  N28  107.85  3.000
 GW2  H42  C27  C38  109.14  3.000
 GW2  N28  C27  C38  112.46  3.000
 GW2  H42  C27  C26  110.40  3.000
 GW2  C38  C27  C26  110.27  3.000
 GW2  N28  C27  C26  106.68  3.000
 GW2  H45  C38  H44  107.99  3.000
 GW2  H45  C38  H43  108.49  3.000
 GW2  H44  C38  H43  108.48  3.000
 GW2  H45  C38  C27  110.11  3.000
 GW2  H44  C38  C27  110.72  3.000
 GW2  H43  C38  C27  110.97  3.000
 GW2  H46  N28  C29  119.17  3.000
 GW2  H46  N28  C27  117.27  3.000
 GW2  C29  N28  C27  123.38  3.000
 GW2  C30  C29  O37  122.83  3.000
 GW2  O37  C29  N28  123.43  3.000
 GW2  C30  C29  N28  113.72  3.000
 GW2  H48  C30  H47  105.81  3.000
 GW2  H48  C30  N31  108.83  3.000
 GW2  H47  C30  N31  112.74  3.000
 GW2  H48  C30  C29  106.69  3.000
 GW2  H47  C30  C29  109.70  3.000
 GW2  N31  C30  C29  112.65  3.000
 GW2  C32  N31  C36  109.90  3.000
 GW2  C36  N31  C30  111.53  3.000
 GW2  C32  N31  C30  112.75  3.000
 GW2  H51  C36  H50  107.12  3.000
 GW2  H51  C36  C35  109.05  3.000
 GW2  H50  C36  C35  109.44  3.000
 GW2  H51  C36  N31  109.45  3.000
 GW2  H50  C36  N31  111.79  3.000
 GW2  C35  C36  N31  109.93  3.000
 GW2  H53  C35  H52  107.95  3.000
 GW2  H53  C35  O34  110.44  3.000
 GW2  H52  C35  O34  107.47  3.000
 GW2  H53  C35  C36  109.26  3.000
 GW2  H52  C35  C36  110.08  3.000
 GW2  O34  C35  C36  111.56  3.000
 GW2  C33  O34  C35  110.87  3.000
 GW2  H55  C33  H54  108.02  3.000
 GW2  H55  C33  C32  109.07  3.000
 GW2  H54  C33  C32  109.97  3.000
 GW2  H55  C33  O34  110.52  3.000
 GW2  H54  C33  O34  107.52  3.000
 GW2  C32  C33  O34  111.67  3.000
 GW2  H57  C32  H56  107.23  3.000
 GW2  H57  C32  C33  109.39  3.000
 GW2  H56  C32  C33  108.49  3.000
 GW2  H57  C32  N31  111.46  3.000
 GW2  H56  C32  N31  110.12  3.000
 GW2  C33  C32  N31  110.06  3.000
 GW2  C27  C26  O39  120.49  3.000
 GW2  O39  C26  N25  124.30  3.000
 GW2  C27  C26  N25  115.21  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
 GW2  CONST_01  C44  C47  C48  C41     0.00   0.0  0
 GW2  CONST_02  C44  C43  C42  C41     0.00   0.0  0
 GW2  CONST_03  C43  C44  C47  C48     0.00   0.0  0
 GW2  CONST_04  C43  C42  C41  C48     0.00   0.0  0
 GW2  CONST_05  C42  C41  C48  C47     0.00   0.0  0
 GW2  CONST_06  C42  C43  C44  C47     0.00   0.0  0
 GW2  CONST_07  C47  C48  C41  C40   180.00   0.0  0
 GW2  CONST_08  C43  C42  C41  C40   180.00   0.0  0
 GW2  CONST_09  O45  C44  C47  C48   180.00   0.0  0
 GW2  CONST_10  C42  C43  C44  O45   180.00   0.0  0
 GW2  CONST_11  H35  C47  C48  C41   180.00   0.0  0
 GW2  CONST_12  H39  C43  C42  C41   180.00   0.0  0
 GW2  CONST_13  H40  C42  C41  C48   180.00   0.0  0
 GW2  CONST_14  H34  C48  C47  C44   180.00   0.0  0
 GW2  CONST_15  C24  C23  N22  C8    180.00   0.0  0
 GW2  CONST_16  O49  C23  N22  C8      0.00   0.0  0
 GW2  CONST_17  C27  C26  N25  C24   180.00   0.0  0
 GW2  CONST_18  O39  C26  N25  C24     0.00   0.0  0
 GW2  CONST_19  C30  C29  N28  C27   180.00   0.0  0
 GW2  CONST_20  O37  C29  N28  C27     0.00   0.0  0
 GW2  CONST_21  H31  N22  C23  C24     0.00   0.0  0
 GW2  CONST_22  H41  N25  C26  O39   180.00   0.0  0
 GW2  CONST_23  H46  N28  C29  O37   180.00   0.0  0
 GW2  Var_01    C51  C52  C53  C4     55.76  30.0  1
 GW2  Var_02    C2   C1   C6   C5     55.44  30.0  1
 GW2  Var_03    C3   C2   C1   C6    -56.58  30.0  1
 GW2  Var_04    C50  C51  C52  C53   -54.42  30.0  1
 GW2  Var_05    C3   C50  C51  C52    55.61  30.0  1
 GW2  Var_06    O34  C33  C32  N31   -56.88  30.0  1
 GW2  Var_07    O34  C35  C36  N31    57.36  30.0  1
 GW2  Var_08    C33  C32  N31  C36    56.37  30.0  1
 GW2  Var_09    C32  N31  C36  C35   -56.61  30.0  1
 GW2  Var_10    C32  C33  O34  C35    57.13  30.0  1
 GW2  Var_11    C48  C41  C40  C24   -86.10  30.0  3
 GW2  Var_12    C43  C44  O45  C46    -0.20  30.0  2
 GW2  Var_13    N31  C30  C29  N28  -153.63  30.0  1
 GW2  Var_14    H36  C46  O45  C44    60.73  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
 GW2  chir_01  C4   C3   C5   C53  positiv
 GW2  chir_02  C5   C6   C4   C7   positiv
 GW2  chir_03  C8   N22  C9   C7   positiv
 GW2  chir_04  C10  C12  C11  C9   negativ
 GW2  chir_05  C24  N25  C40  C23  negativ
 GW2  chir_06  C3   C2   C50  C4   positiv
 GW2  chir_07  C9   C8   C10  O21  positiv
 GW2  chir_08  C27  N28  C38  C26  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
 GW2  plan-1  C40  0.020
 GW2  plan-1  C41  0.020
 GW2  plan-1  C48  0.020
 GW2  plan-1  C47  0.020
 GW2  plan-1  C44  0.020
 GW2  plan-1  O45  0.020
 GW2  plan-1  C43  0.020
 GW2  plan-1  C42  0.020
 GW2  plan-1  H34  0.020
 GW2  plan-1  H35  0.020
 GW2  plan-1  H39  0.020
 GW2  plan-1  H40  0.020
 GW2  plan-2  C8   0.020
 GW2  plan-2  C24  0.020
 GW2  plan-2  N22  0.020
 GW2  plan-2  C23  0.020
 GW2  plan-2  O49  0.020
 GW2  plan-2  H31  0.020
 GW2  plan-3  C27  0.020
 GW2  plan-3  N28  0.020
 GW2  plan-3  C29  0.020
 GW2  plan-3  O37  0.020
 GW2  plan-3  C30  0.020
 GW2  plan-3  H46  0.020
 GW2  plan-4  C24  0.020
 GW2  plan-4  N25  0.020
 GW2  plan-4  O39  0.020
 GW2  plan-4  C27  0.020
 GW2  plan-4  H41  0.020
 GW2  plan-4  C26  0.020

