# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 02:21:35 2020
#   Inital geometry file: a 257 line input string
#   Ligand name: "(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)C(C)(C)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
 GWZ  GWZ  "(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide"
  ligand  113  52  .  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_GWZ
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
 GWZ  C5   C  CH2   0  -0.304   -9.3192  -1.2665   0.9210
 GWZ  C6   C  CH2   0  -0.189  -10.4748  -1.9924   0.2607
 GWZ  C7   C  CH2   0  -0.405   -6.9877  -0.7758   0.7330
 GWZ  C8   C  C     0   0.533   -5.8180  -0.6435  -0.2324
 GWZ  C15  C  CR16  0  -0.295   -2.6466   4.2652  -1.7158
 GWZ  C17  C  CR16  0  -0.272   -2.6920   6.3294  -0.4795
 GWZ  C20  C  C     0   0.575   -2.2745  -0.8963   0.3583
 GWZ  C24  C  CH2   0  -0.399    0.3112  -3.1107  -0.6714
 GWZ  C26  C  CH3   0  -0.651   -0.3539  -5.4876  -1.0535
 GWZ  C28  C  C     0   0.593    1.0724  -0.7322  -0.4841
 GWZ  O1   O  O2    0  -0.485  -10.2184  -3.3746   0.1431
 GWZ  C2   C  CH2   0  -0.188   -9.0332  -3.6049  -0.5862
 GWZ  C3   C  CH2   0  -0.308   -7.8413  -2.9139   0.0480
 GWZ  N4   N  NT    0  -0.418   -8.0986  -1.4893   0.1659
 GWZ  O9   O  O     0  -0.486   -5.9495  -0.7003  -1.4439
 GWZ  N10  N  NH1   0  -0.631   -4.6449  -0.4107   0.3821
 GWZ  C11  C  CH1   0  -0.230   -3.4103  -0.1185  -0.2994
 GWZ  C12  C  CH2   0  -0.406   -3.0566   1.3728  -0.2329
 GWZ  C14  C  CR6   0   0.126   -3.5991   3.7090  -0.8655
 GWZ  C16  C  CR16  0  -0.238   -2.1953   5.5642  -1.5270
 GWZ  C18  C  CR16  0  -0.244   -3.6473   5.7880   0.3711
 GWZ  C19  C  CR16  0  -0.306   -4.0955   4.4879   0.1773
 GWZ  N22  N  NH1   0  -0.616   -1.2882  -1.2459  -0.4806
 GWZ  C23  C  CH1   0  -0.256   -0.0003  -1.7376  -0.0628
 GWZ  C27  C  CH3   0  -0.666   -0.6038  -4.5027   1.2379
 GWZ  O29  O  O     0  -0.477    0.9257  -0.0137  -1.4582
 GWZ  N30  N  NH1   0  -0.627    2.1751  -0.7575   0.2804
 GWZ  C31  C  CH1   0  -0.224    3.2868   0.1388   0.1273
 GWZ  C32  C  CH2   0  -0.522    3.2913   1.2017   1.2473
 GWZ  C33  C  CR6   0   0.148    2.0111   1.9851   1.2504
 GWZ  C34  C  CR16  0  -0.299    1.8623   3.0975   0.4258
 GWZ  C35  C  CR16  0  -0.243    0.6577   3.7834   0.3663
 GWZ  C36  C  CR16  0  -0.252   -0.4218   3.3639   1.1321
 GWZ  C37  C  CR16  0  -0.236   -0.2822   2.2615   1.9636
 GWZ  C38  C  CR16  0  -0.305    0.9260   1.5801   2.0230
 GWZ  C39  C  C     0   0.582    4.5956  -0.6546   0.1316
 GWZ  O40  O  O     0  -0.491    4.6535  -1.7794   0.6053
 GWZ  N41  N  NH1   0  -0.614    5.6253   0.0015  -0.4112
 GWZ  C42  C  CH1   0  -0.130    6.9937  -0.4665  -0.4694
 GWZ  C43  C  CH2   0  -0.412    7.4944  -0.4113  -1.9155
 GWZ  C44  C  CH1   0  -0.230    6.6899  -1.2470  -2.9121
 GWZ  C46  C  CH3   0  -0.651    7.2117  -1.0103  -4.3258
 GWZ  C45  C  CH3   0  -0.665    6.7198  -2.7344  -2.5732
 GWZ  C47  C  CH1   0   0.068    7.9111   0.3528   0.4542
 GWZ  O48  O  OH1   0  -0.683    7.7358   1.7331   0.1912
 GWZ  C51  C  CT    0   0.196    7.7315   0.1303   1.9721
 GWZ  C59  C  CH3   0  -0.675    8.8321   0.8936   2.7158
 GWZ  O60  O  OH1   0  -0.669    6.4595   0.5712   2.4143
 GWZ  H1   H  HCH2  0   0.245   -9.5402  -0.1965   0.9455
 GWZ  H2   H  HCH2  0   0.200   -9.2231  -1.6033   1.9675
 GWZ  H3   H  HCH2  0   0.237  -11.3799  -1.8772   0.8589
 GWZ  H4   H  HCH2  0   0.201  -10.6627  -1.5508  -0.7283
 GWZ  H5   H  HCH2  0   0.227   -6.6412  -1.2113   1.6854
 GWZ  H6   H  HCH2  0   0.284   -7.3102   0.2442   0.9689
 GWZ  H7   H  HCH2  0   0.246   -4.0133   1.9817  -2.0669
 GWZ  H8   H  HCH2  0   0.247   -5.0352   2.1425  -0.6466
 GWZ  H10  H  HCR6  0   0.253   -2.3404   7.3420  -0.3296
 GWZ  H11  H  HCH2  0   0.239    0.3156  -3.0130  -1.7621
 GWZ  H12  H  HCH2  0   0.232    1.3286  -3.3998  -0.3858
 GWZ  H13  H  HCH3  0   0.214    0.6533  -5.8541  -0.8394
 GWZ  H14  H  HCH3  0   0.227   -1.0543  -6.2850  -0.7995
 GWZ  H15  H  HCH3  0   0.226   -0.4237  -5.3143  -2.1288
 GWZ  H16  H  HCH2  0   0.237   -8.8696  -4.6832  -0.6120
 GWZ  H17  H  HCH2  0   0.201   -9.1456  -3.2546  -1.6222
 GWZ  H18  H  HCH2  0   0.200   -7.6295  -3.3682   1.0316
 GWZ  H19  H  HCH2  0   0.247   -6.9675  -3.0848  -0.5836
 GWZ  H21  H  HNH1  0   0.397   -4.6195  -0.3960   1.3905
 GWZ  H22  H  HCH1  0   0.278   -3.5216  -0.4216  -1.3424
 GWZ  H23  H  HCH2  0   0.256   -2.0401   1.5192  -0.6089
 GWZ  H24  H  HCH2  0   0.240   -3.0375   1.6830   0.8157
 GWZ  H25  H  HCR6  0   0.252   -1.4539   5.9802  -2.1977
 GWZ  H26  H  HCR6  0   0.252   -4.0457   6.3789   1.1862
 GWZ  H27  H  HCR6  0   0.244   -4.8379   4.0698   0.8480
 GWZ  H28  H  HNH1  0   0.400   -1.3736  -0.9832  -1.4511
 GWZ  H29  H  HCH1  0   0.280   -0.0134  -1.8106   1.0250
 GWZ  H31  H  HCH3  0   0.231   -0.9143  -3.6442   1.8339
 GWZ  H32  H  HCH3  0   0.230   -1.2663  -5.3297   1.4985
 GWZ  H33  H  HCH3  0   0.215    0.4077  -4.7787   1.5461
 GWZ  H34  H  HNH1  0   0.397    2.2086  -1.3912   1.0638
 GWZ  H35  H  HCH1  0   0.290    3.1739   0.6445  -0.8336
 GWZ  H36  H  HCH2  0   0.262    3.4433   0.7054   2.2088
 GWZ  H37  H  HCH2  0   0.256    4.1414   1.8706   1.1026
 GWZ  H38  H  HCR6  0   0.241    2.6966   3.4288  -0.1823
 GWZ  H39  H  HCR6  0   0.246    0.5555   4.6419  -0.2854
 GWZ  H40  H  HCR6  0   0.256   -1.3680   3.8862   1.0663
 GWZ  H41  H  HCR6  0   0.244   -1.1189   1.9212   2.5609
 GWZ  H42  H  HCR6  0   0.243    1.0230   0.7206   2.6757
 GWZ  H43  H  HNH1  0   0.391    5.4613   0.9305  -0.7674
 GWZ  H44  H  HCH1  0   0.267    7.0042  -1.5045  -0.1413
 GWZ  H45  H  HCH2  0   0.222    7.5035   0.6304  -2.2561
 GWZ  H46  H  HCH2  0   0.224    8.5373  -0.7469  -1.9295
 GWZ  H47  H  HCH1  0   0.217    5.6486  -0.9090  -2.8798
 GWZ  H48  H  HCH3  0   0.212    8.2530  -1.3284  -4.4196
 GWZ  H49  H  HCH3  0   0.225    6.6301  -1.5680  -5.0616
 GWZ  H50  H  HCH3  0   0.223    7.1635   0.0459  -4.5984
 GWZ  H51  H  HCH3  0   0.212    7.7473  -3.1070  -2.5528
 GWZ  H52  H  HCH3  0   0.229    6.2692  -2.9482  -1.6033
 GWZ  H53  H  HCH3  0   0.227    6.1729  -3.3152  -3.3178
 GWZ  H54  H  HCH1  0   0.219    8.9389   0.0416   0.2252
 GWZ  H55  H  HOH1  0   0.460    8.3963   2.0212  -0.4430
 GWZ  H59  H  HCH3  0   0.233    8.7758   1.9673   2.5327
 GWZ  H60  H  HCH3  0   0.231    8.7411   0.7301   3.7908
 GWZ  H61  H  HCH3  0   0.221    9.8239   0.5554   2.4112
 GWZ  H62  H  HOH1  0   0.441    6.3814   1.5098   2.2133
 GWZ  O21  O  O     0  -0.485   -2.2730  -1.1189   1.5591
 GWZ  C13  C  CH2   0  -0.513   -4.0143   2.2718  -1.0131
 GWZ  C25  C  CH1   0  -0.235   -0.6571  -4.2201  -0.2602
 GWZ  C58  C  CH3   0  -0.690    7.8288  -1.3495   2.3208
 GWZ  H9   H  HCR6  0   0.243   -2.2474   3.6719  -2.5306
 GWZ  H30  H  HCH1  0   0.224   -1.6732  -3.9001  -0.5139
 GWZ  H56  H  HCH3  0   0.227    8.7425  -1.7838   1.9115
 GWZ  H57  H  HCH3  0   0.237    7.8607  -1.4816   3.4036
 GWZ  H58  H  HCH3  0   0.245    6.9803  -1.9169   1.9402

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
 GWZ  O1   C6   single    1.411  0.020  1.411
 GWZ  O1   C2   single    1.411  0.020  1.411
 GWZ  C6   C5   single    1.516  0.020  1.516
 GWZ  C2   C3   single    1.517  0.020  1.517
 GWZ  C5   N4   single    1.452  0.020  1.452
 GWZ  C3   N4   single    1.452  0.020  1.452
 GWZ  N4   C7   single    1.437  0.020  1.437
 GWZ  C7   C8   single    1.522  0.020  1.522
 GWZ  O9   C8   double    1.220  0.020  1.220
 GWZ  C8   N10  single    1.345  0.020  1.345
 GWZ  N10  C11  single    1.440  0.020  1.440
 GWZ  C11  C20  single    1.526  0.020  1.526
 GWZ  C11  C12  single    1.534  0.020  1.534
 GWZ  C13  C12  single    1.528  0.020  1.528
 GWZ  C13  C14  single    1.503  0.020  1.503
 GWZ  C27  C25  single    1.525  0.020  1.525
 GWZ  C19  C14  aromatic  1.393  0.020  1.393
 GWZ  C19  C18  aromatic  1.389  0.020  1.389
 GWZ  C20  O21  double    1.221  0.020  1.221
 GWZ  C20  N22  single    1.341  0.020  1.341
 GWZ  C25  C26  single    1.526  0.020  1.526
 GWZ  C25  C24  single    1.529  0.020  1.529
 GWZ  C14  C15  aromatic  1.393  0.020  1.393
 GWZ  N22  C23  single    1.441  0.020  1.441
 GWZ  C18  C17  aromatic  1.389  0.020  1.389
 GWZ  C24  C23  single    1.534  0.020  1.534
 GWZ  C23  C28  single    1.529  0.020  1.529
 GWZ  C15  C16  aromatic  1.388  0.020  1.388
 GWZ  C17  C16  aromatic  1.389  0.020  1.389
 GWZ  C35  C34  aromatic  1.387  0.020  1.387
 GWZ  C35  C36  aromatic  1.388  0.020  1.388
 GWZ  C28  O29  double    1.219  0.020  1.219
 GWZ  C28  N30  single    1.342  0.020  1.342
 GWZ  C34  C33  aromatic  1.393  0.020  1.393
 GWZ  C36  C37  aromatic  1.388  0.020  1.388
 GWZ  N30  C31  single    1.436  0.020  1.436
 GWZ  C33  C32  single    1.501  0.020  1.501
 GWZ  C33  C38  aromatic  1.392  0.020  1.392
 GWZ  C37  C38  aromatic  1.388  0.020  1.388
 GWZ  C31  C32  single    1.544  0.020  1.544
 GWZ  C31  C39  single    1.531  0.020  1.531
 GWZ  O40  C39  double    1.222  0.020  1.222
 GWZ  C39  N41  single    1.336  0.020  1.336
 GWZ  C45  C44  single    1.526  0.020  1.526
 GWZ  C59  C51  single    1.532  0.020  1.532
 GWZ  N41  C42  single    1.447  0.020  1.447
 GWZ  C44  C46  single    1.525  0.020  1.525
 GWZ  C44  C43  single    1.529  0.020  1.529
 GWZ  C42  C43  single    1.531  0.020  1.531
 GWZ  C42  C47  single    1.538  0.020  1.538
 GWZ  O60  C51  single    1.417  0.020  1.417
 GWZ  C51  C47  single    1.545  0.020  1.545
 GWZ  C51  C58  single    1.523  0.020  1.523
 GWZ  C47  O48  single    1.416  0.020  1.416
 GWZ  C5   H1   single    0.970  0.020  1.090
 GWZ  C5   H2   single    0.970  0.020  1.090
 GWZ  C6   H3   single    0.970  0.020  1.090
 GWZ  C6   H4   single    0.970  0.020  1.090
 GWZ  C7   H5   single    0.970  0.020  1.090
 GWZ  C7   H6   single    0.970  0.020  1.090
 GWZ  C13  H7   single    0.970  0.020  1.090
 GWZ  C13  H8   single    0.970  0.020  1.090
 GWZ  C15  H9   single    0.930  0.020  1.080
 GWZ  C17  H10  single    0.930  0.020  1.080
 GWZ  C24  H11  single    0.970  0.020  1.090
 GWZ  C24  H12  single    0.970  0.020  1.090
 GWZ  C26  H13  single    0.970  0.020  1.090
 GWZ  C26  H14  single    0.970  0.020  1.090
 GWZ  C26  H15  single    0.970  0.020  1.090
 GWZ  C2   H16  single    0.970  0.020  1.090
 GWZ  C2   H17  single    0.970  0.020  1.090
 GWZ  C3   H18  single    0.970  0.020  1.090
 GWZ  C3   H19  single    0.970  0.020  1.090
 GWZ  N10  H21  single    0.860  0.020  1.020
 GWZ  C11  H22  single    0.970  0.020  1.090
 GWZ  C12  H23  single    0.970  0.020  1.090
 GWZ  C12  H24  single    0.970  0.020  1.090
 GWZ  C16  H25  single    0.930  0.020  1.080
 GWZ  C18  H26  single    0.930  0.020  1.080
 GWZ  C19  H27  single    0.930  0.020  1.080
 GWZ  N22  H28  single    0.860  0.020  1.020
 GWZ  C23  H29  single    0.970  0.020  1.090
 GWZ  C25  H30  single    0.970  0.020  1.090
 GWZ  C27  H31  single    0.970  0.020  1.090
 GWZ  C27  H32  single    0.970  0.020  1.090
 GWZ  C27  H33  single    0.970  0.020  1.090
 GWZ  N30  H34  single    0.860  0.020  1.020
 GWZ  C31  H35  single    0.970  0.020  1.090
 GWZ  C32  H36  single    0.970  0.020  1.090
 GWZ  C32  H37  single    0.970  0.020  1.090
 GWZ  C34  H38  single    0.930  0.020  1.080
 GWZ  C35  H39  single    0.930  0.020  1.080
 GWZ  C36  H40  single    0.930  0.020  1.080
 GWZ  C37  H41  single    0.930  0.020  1.080
 GWZ  C38  H42  single    0.930  0.020  1.080
 GWZ  N41  H43  single    0.860  0.020  1.020
 GWZ  C42  H44  single    0.970  0.020  1.090
 GWZ  C43  H45  single    0.970  0.020  1.090
 GWZ  C43  H46  single    0.970  0.020  1.090
 GWZ  C44  H47  single    0.970  0.020  1.090
 GWZ  C46  H48  single    0.970  0.020  1.090
 GWZ  C46  H49  single    0.970  0.020  1.090
 GWZ  C46  H50  single    0.970  0.020  1.090
 GWZ  C45  H51  single    0.970  0.020  1.090
 GWZ  C45  H52  single    0.970  0.020  1.090
 GWZ  C45  H53  single    0.970  0.020  1.090
 GWZ  C47  H54  single    0.970  0.020  1.090
 GWZ  O48  H55  single    0.850  0.020  0.980
 GWZ  C58  H56  single    0.970  0.020  1.090
 GWZ  C58  H57  single    0.970  0.020  1.090
 GWZ  C58  H58  single    0.970  0.020  1.090
 GWZ  C59  H59  single    0.970  0.020  1.090
 GWZ  C59  H60  single    0.970  0.020  1.090
 GWZ  C59  H61  single    0.970  0.020  1.090
 GWZ  O60  H62  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
 GWZ  H2   C5   H1   107.17  3.000
 GWZ  H2   C5   N4   111.90  3.000
 GWZ  H1   C5   N4   109.37  3.000
 GWZ  H2   C5   C6   109.47  3.000
 GWZ  H1   C5   C6   108.93  3.000
 GWZ  N4   C5   C6   109.92  3.000
 GWZ  H4   C6   H3   108.00  3.000
 GWZ  H4   C6   O1   110.46  3.000
 GWZ  H3   C6   O1   107.46  3.000
 GWZ  H4   C6   C5   109.26  3.000
 GWZ  H3   C6   C5   110.06  3.000
 GWZ  O1   C6   C5   111.52  3.000
 GWZ  H6   C7   H5   105.91  3.000
 GWZ  H6   C7   N4   108.64  3.000
 GWZ  H5   C7   N4   112.80  3.000
 GWZ  H6   C7   C8   106.37  3.000
 GWZ  H5   C7   C8   109.91  3.000
 GWZ  N4   C7   C8   112.76  3.000
 GWZ  N10  C8   O9   123.77  3.000
 GWZ  N10  C8   C7   113.30  3.000
 GWZ  O9   C8   C7   122.88  3.000
 GWZ  H9   C15  C16  119.65  3.000
 GWZ  H9   C15  C14  119.48  3.000
 GWZ  C16  C15  C14  120.87  3.000
 GWZ  H10  C17  C18  120.22  3.000
 GWZ  H10  C17  C16  120.24  3.000
 GWZ  C18  C17  C16  119.54  3.000
 GWZ  N22  C20  O21  124.52  3.000
 GWZ  N22  C20  C11  114.25  3.000
 GWZ  O21  C20  C11  121.18  3.000
 GWZ  H12  C24  H11  106.23  3.000
 GWZ  H12  C24  C25  109.06  3.000
 GWZ  H11  C24  C25  109.58  3.000
 GWZ  H12  C24  C23  108.75  3.000
 GWZ  H11  C24  C23  108.43  3.000
 GWZ  C25  C24  C23  114.47  3.000
 GWZ  H15  C26  H14  107.71  3.000
 GWZ  H15  C26  H13  107.77  3.000
 GWZ  H14  C26  H13  107.51  3.000
 GWZ  H15  C26  C25  111.57  3.000
 GWZ  H14  C26  C25  111.00  3.000
 GWZ  H13  C26  C25  111.10  3.000
 GWZ  N30  C28  O29  124.41  3.000
 GWZ  N30  C28  C23  114.02  3.000
 GWZ  O29  C28  C23  121.54  3.000
 GWZ  C2   O1   C6   110.84  3.000
 GWZ  H17  C2   H16  107.94  3.000
 GWZ  H17  C2   C3   109.22  3.000
 GWZ  H16  C2   C3   110.02  3.000
 GWZ  H17  C2   O1   110.45  3.000
 GWZ  H16  C2   O1   107.44  3.000
 GWZ  C3   C2   O1   111.70  3.000
 GWZ  H19  C3   H18  107.31  3.000
 GWZ  H19  C3   N4   110.02  3.000
 GWZ  H18  C3   N4   111.42  3.000
 GWZ  H19  C3   C2   108.41  3.000
 GWZ  H18  C3   C2   109.63  3.000
 GWZ  N4   C3   C2   109.97  3.000
 GWZ  C3   N4   C7   112.46  3.000
 GWZ  C7   N4   C5   111.61  3.000
 GWZ  C3   N4   C5   109.97  3.000
 GWZ  H21  N10  C11  116.64  3.000
 GWZ  H21  N10  C8   118.77  3.000
 GWZ  C11  N10  C8   124.53  3.000
 GWZ  H22  C11  C12  109.56  3.000
 GWZ  H22  C11  N10  107.95  3.000
 GWZ  C12  C11  N10  111.99  3.000
 GWZ  H22  C11  C20  110.25  3.000
 GWZ  C12  C11  C20  107.77  3.000
 GWZ  N10  C11  C20  109.32  3.000
 GWZ  H24  C12  H23  105.99  3.000
 GWZ  H24  C12  C11  108.74  3.000
 GWZ  H23  C12  C11  109.24  3.000
 GWZ  H24  C12  C13  109.49  3.000
 GWZ  H23  C12  C13  109.17  3.000
 GWZ  C11  C12  C13  113.91  3.000
 GWZ  C19  C14  C15  118.52  3.000
 GWZ  C15  C14  C13  120.72  3.000
 GWZ  C19  C14  C13  120.64  3.000
 GWZ  H25  C16  C17  120.02  3.000
 GWZ  H25  C16  C15  119.86  3.000
 GWZ  C17  C16  C15  120.12  3.000
 GWZ  H26  C18  C19  119.82  3.000
 GWZ  H26  C18  C17  120.08  3.000
 GWZ  C19  C18  C17  120.09  3.000
 GWZ  H27  C19  C18  119.71  3.000
 GWZ  H27  C19  C14  119.43  3.000
 GWZ  C18  C19  C14  120.86  3.000
 GWZ  H28  N22  C23  116.33  3.000
 GWZ  H28  N22  C20  118.13  3.000
 GWZ  C23  N22  C20  124.40  3.000
 GWZ  H29  C23  N22  107.54  3.000
 GWZ  H29  C23  C28  109.10  3.000
 GWZ  N22  C23  C28  108.83  3.000
 GWZ  H29  C23  C24  109.78  3.000
 GWZ  C28  C23  C24  109.68  3.000
 GWZ  N22  C23  C24  111.84  3.000
 GWZ  H33  C27  H32  107.65  3.000
 GWZ  H33  C27  H31  107.96  3.000
 GWZ  H32  C27  H31  107.05  3.000
 GWZ  H33  C27  C25  110.86  3.000
 GWZ  H32  C27  C25  110.71  3.000
 GWZ  H31  C27  C25  112.40  3.000
 GWZ  H34  N30  C31  116.70  3.000
 GWZ  H34  N30  C28  118.80  3.000
 GWZ  C31  N30  C28  124.30  3.000
 GWZ  H35  C31  C39  109.33  3.000
 GWZ  H35  C31  C32  108.66  3.000
 GWZ  C39  C31  C32  110.63  3.000
 GWZ  H35  C31  N30  107.63  3.000
 GWZ  C39  C31  N30  109.76  3.000
 GWZ  C32  C31  N30  110.76  3.000
 GWZ  H37  C32  H36  106.66  3.000
 GWZ  H37  C32  C33  110.16  3.000
 GWZ  H36  C32  C33  110.73  3.000
 GWZ  H37  C32  C31  109.15  3.000
 GWZ  H36  C32  C31  109.03  3.000
 GWZ  C33  C32  C31  111.00  3.000
 GWZ  C38  C33  C34  118.53  3.000
 GWZ  C38  C33  C32  120.94  3.000
 GWZ  C34  C33  C32  120.45  3.000
 GWZ  H38  C34  C35  119.54  3.000
 GWZ  H38  C34  C33  119.60  3.000
 GWZ  C35  C34  C33  120.86  3.000
 GWZ  H39  C35  C36  119.88  3.000
 GWZ  H39  C35  C34  119.98  3.000
 GWZ  C36  C35  C34  120.14  3.000
 GWZ  H40  C36  C37  120.49  3.000
 GWZ  H40  C36  C35  120.01  3.000
 GWZ  C37  C36  C35  119.49  3.000
 GWZ  H41  C37  C38  119.64  3.000
 GWZ  H41  C37  C36  120.16  3.000
 GWZ  C38  C37  C36  120.20  3.000
 GWZ  H42  C38  C37  119.54  3.000
 GWZ  H42  C38  C33  119.68  3.000
 GWZ  C37  C38  C33  120.78  3.000
 GWZ  N41  C39  O40  124.96  3.000
 GWZ  N41  C39  C31  113.78  3.000
 GWZ  O40  C39  C31  121.25  3.000
 GWZ  H43  N41  C42  115.94  3.000
 GWZ  H43  N41  C39  118.07  3.000
 GWZ  C42  N41  C39  125.88  3.000
 GWZ  H44  C42  C47  108.73  3.000
 GWZ  H44  C42  C43  108.41  3.000
 GWZ  C47  C42  C43  110.66  3.000
 GWZ  H44  C42  N41  107.77  3.000
 GWZ  C47  C42  N41  111.56  3.000
 GWZ  C43  C42  N41  109.60  3.000
 GWZ  H46  C43  H45  106.22  3.000
 GWZ  H46  C43  C44  108.97  3.000
 GWZ  H45  C43  C44  108.74  3.000
 GWZ  H46  C43  C42  108.19  3.000
 GWZ  H45  C43  C42  109.29  3.000
 GWZ  C44  C43  C42  115.07  3.000
 GWZ  H47  C44  C45  108.24  3.000
 GWZ  H47  C44  C46  107.74  3.000
 GWZ  C45  C44  C46  110.52  3.000
 GWZ  H47  C44  C43  108.20  3.000
 GWZ  C46  C44  C43  109.82  3.000
 GWZ  C45  C44  C43  112.19  3.000
 GWZ  H50  C46  H49  107.61  3.000
 GWZ  H50  C46  H48  107.59  3.000
 GWZ  H49  C46  H48  107.53  3.000
 GWZ  H50  C46  C44  111.49  3.000
 GWZ  H49  C46  C44  111.30  3.000
 GWZ  H48  C46  C44  111.12  3.000
 GWZ  H53  C45  H52  107.18  3.000
 GWZ  H53  C45  H51  107.60  3.000
 GWZ  H52  C45  H51  107.75  3.000
 GWZ  H53  C45  C44  110.94  3.000
 GWZ  H52  C45  C44  112.37  3.000
 GWZ  H51  C45  C44  110.79  3.000
 GWZ  H54  C47  C51  105.84  3.000
 GWZ  H54  C47  O48  110.70  3.000
 GWZ  C51  C47  O48  107.97  3.000
 GWZ  H54  C47  C42  106.38  3.000
 GWZ  O48  C47  C42  109.50  3.000
 GWZ  C51  C47  C42  116.36  3.000
 GWZ  H55  O48  C47  109.28  3.000
 GWZ  O60  C51  C59  109.78  3.000
 GWZ  O60  C51  C58  106.75  3.000
 GWZ  C59  C51  C58  109.08  3.000
 GWZ  C58  C51  C47  110.94  3.000
 GWZ  O60  C51  C47  111.48  3.000
 GWZ  C59  C51  C47  108.77  3.000
 GWZ  H61  C59  H60  107.73  3.000
 GWZ  H61  C59  H59  107.77  3.000
 GWZ  H60  C59  H59  107.98  3.000
 GWZ  H61  C59  C51  111.28  3.000
 GWZ  H60  C59  C51  110.10  3.000
 GWZ  H59  C59  C51  111.83  3.000
 GWZ  H62  O60  C51  108.12  3.000
 GWZ  H8   C13  H7   107.03  3.000
 GWZ  H8   C13  C14  109.78  3.000
 GWZ  H7   C13  C14  110.38  3.000
 GWZ  H8   C13  C12  110.17  3.000
 GWZ  H7   C13  C12  109.61  3.000
 GWZ  C14  C13  C12  109.83  3.000
 GWZ  H30  C25  C27  108.31  3.000
 GWZ  H30  C25  C26  107.86  3.000
 GWZ  C27  C25  C26  110.47  3.000
 GWZ  H30  C25  C24  108.26  3.000
 GWZ  C26  C25  C24  109.70  3.000
 GWZ  C27  C25  C24  112.11  3.000
 GWZ  H58  C58  H57  107.84  3.000
 GWZ  H58  C58  H56  108.29  3.000
 GWZ  H57  C58  H56  107.43  3.000
 GWZ  H58  C58  C51  112.10  3.000
 GWZ  H57  C58  C51  110.28  3.000
 GWZ  H56  C58  C51  110.74  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
 GWZ  CONST_01  C18  C19  C14  C15     0.00   0.0  0
 GWZ  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 GWZ  CONST_03  C14  C19  C18  C17     0.00   0.0  0
 GWZ  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 GWZ  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 GWZ  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 GWZ  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 GWZ  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 GWZ  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 GWZ  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 GWZ  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 GWZ  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 GWZ  CONST_13  C18  C19  C14  C13   180.00   0.0  0
 GWZ  CONST_14  C16  C15  C14  C13   180.00   0.0  0
 GWZ  CONST_15  C35  C34  C33  C32   180.00   0.0  0
 GWZ  CONST_16  C37  C38  C33  C32   180.00   0.0  0
 GWZ  CONST_17  H27  C19  C14  C15   180.00   0.0  0
 GWZ  CONST_18  H10  C17  C16  C15   180.00   0.0  0
 GWZ  CONST_19  H9   C15  C16  C17   180.00   0.0  0
 GWZ  CONST_20  H26  C18  C19  C14   180.00   0.0  0
 GWZ  CONST_21  H25  C16  C15  C14   180.00   0.0  0
 GWZ  CONST_22  H39  C35  C34  C33   180.00   0.0  0
 GWZ  CONST_23  H41  C37  C38  C33   180.00   0.0  0
 GWZ  CONST_24  H40  C36  C35  C34   180.00   0.0  0
 GWZ  CONST_25  H42  C38  C33  C34   180.00   0.0  0
 GWZ  CONST_26  H38  C34  C35  C36   180.00   0.0  0
 GWZ  CONST_27  C11  N10  C8   C7    180.00   0.0  0
 GWZ  CONST_28  C11  N10  C8   O9      0.00   0.0  0
 GWZ  CONST_29  C23  N22  C20  C11   180.00   0.0  0
 GWZ  CONST_30  C23  N22  C20  O21     0.00   0.0  0
 GWZ  CONST_31  C31  N30  C28  C23   180.00   0.0  0
 GWZ  CONST_32  C31  N30  C28  O29     0.00   0.0  0
 GWZ  CONST_33  C42  N41  C39  C31   180.00   0.0  0
 GWZ  CONST_34  C42  N41  C39  O40     0.00   0.0  0
 GWZ  CONST_35  H21  N10  C8   C7      0.00   0.0  0
 GWZ  CONST_36  H28  N22  C20  C11     0.00   0.0  0
 GWZ  CONST_37  H34  N30  C28  C23     0.00   0.0  0
 GWZ  CONST_38  H43  N41  C39  C31     0.00   0.0  0
 GWZ  Var_01    C2   C3   N4   C5     56.33  30.0  1
 GWZ  Var_02    C3   C2   O1   C6     57.24  30.0  1
 GWZ  Var_03    C3   N4   C5   C6    -56.61  30.0  1
 GWZ  Var_04    N4   C5   C6   O1     57.39  30.0  1
 GWZ  Var_05    N4   C3   C2   O1    -56.87  30.0  1
 GWZ  Var_06    H3   C6   O1   C2   -178.16  30.0  1
 GWZ  Var_07    C8   C7   N4   C5   -162.93  30.0  3
 GWZ  Var_08    C12  C13  C14  C15    86.08  30.0  2
 GWZ  Var_09    C34  C33  C32  C31   -85.61  30.0  3
 GWZ  Var_10    O9   C8   C7   N4     23.83  30.0  3
 GWZ  Var_11    C14  C13  C12  C11   178.96  30.0  1
 GWZ  Var_12    C23  C24  C25  C26   173.10  30.0  3
 GWZ  Var_13    C45  C44  C43  C42   -61.64  30.0  2
 GWZ  Var_14    H31  C27  C25  C24    63.11  30.0  3
 GWZ  Var_15    H13  C26  C25  C24    62.25  30.0  3
 GWZ  Var_16    H51  C45  C44  C43   -58.34  30.0  3
 GWZ  Var_17    H48  C46  C44  C43    62.26  30.0  3
 GWZ  Var_18    H59  C59  C51  C47    61.42  30.0  3
 GWZ  Var_19    H56  C58  C51  C47    52.21  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
 GWZ  chir_01  C11  N10  C20  C12  positiv
 GWZ  chir_02  C23  N22  C24  C28  negativ
 GWZ  chir_03  C31  N30  C32  C39  negativ
 GWZ  chir_04  C42  N41  C43  C47  negativ
 GWZ  chir_05  C47  O48  C42  C51  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
 GWZ  plan-1  C15  0.020
 GWZ  plan-1  C17  0.020
 GWZ  plan-1  C14  0.020
 GWZ  plan-1  C16  0.020
 GWZ  plan-1  C18  0.020
 GWZ  plan-1  C19  0.020
 GWZ  plan-1  H10  0.020
 GWZ  plan-1  H25  0.020
 GWZ  plan-1  H26  0.020
 GWZ  plan-1  H27  0.020
 GWZ  plan-1  C13  0.020
 GWZ  plan-1  H9   0.020
 GWZ  plan-2  C32  0.020
 GWZ  plan-2  C33  0.020
 GWZ  plan-2  C34  0.020
 GWZ  plan-2  C35  0.020
 GWZ  plan-2  C36  0.020
 GWZ  plan-2  C37  0.020
 GWZ  plan-2  C38  0.020
 GWZ  plan-2  H38  0.020
 GWZ  plan-2  H39  0.020
 GWZ  plan-2  H40  0.020
 GWZ  plan-2  H41  0.020
 GWZ  plan-2  H42  0.020
 GWZ  plan-3  C20  0.020
 GWZ  plan-3  C11  0.020
 GWZ  plan-3  N22  0.020
 GWZ  plan-3  C23  0.020
 GWZ  plan-3  H28  0.020
 GWZ  plan-3  O21  0.020
 GWZ  plan-4  C28  0.020
 GWZ  plan-4  C23  0.020
 GWZ  plan-4  O29  0.020
 GWZ  plan-4  N30  0.020
 GWZ  plan-4  C31  0.020
 GWZ  plan-4  H34  0.020
 GWZ  plan-5  C31  0.020
 GWZ  plan-5  C39  0.020
 GWZ  plan-5  O40  0.020
 GWZ  plan-5  N41  0.020
 GWZ  plan-5  C42  0.020
 GWZ  plan-5  H43  0.020
 GWZ  plan-6  C7   0.020
 GWZ  plan-6  C8   0.020
 GWZ  plan-6  O9   0.020
 GWZ  plan-6  N10  0.020
 GWZ  plan-6  C11  0.020
 GWZ  plan-6  H21  0.020

