# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 07:45:03 2020
#   Inital geometry file: a 226 line input string
#   Ligand name: "(2~{S})-~{N}-[(2~{S},3~{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-3,4-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(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
 GVZ  GVZ  "(2~{S})-~{N}-[(2~{S},3~{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-3,4-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 PERFECT
;

data_comp_GVZ
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
 GVZ  C4   C  CH1   0  -0.189   5.0593   1.0093  -1.9051
 GVZ  C5   C  CH1   0  -0.203   4.2691  -0.0369  -1.0949
 GVZ  C6   C  CH2   0  -0.433   4.0418  -1.2967  -1.9340
 GVZ  C7   C  CH2   0  -0.436   4.9720  -0.3702   0.2259
 GVZ  C8   C  CH1   0  -0.138   4.2432  -1.3764   1.1182
 GVZ  C24  C  CH1   0  -0.210   0.4610  -0.8748   1.2766
 GVZ  C53  C  CH2   0  -0.429   5.2949   2.3120  -1.1343
 GVZ  C52  C  CH2   0  -0.426   6.0615   3.3447  -1.9536
 GVZ  C51  C  CH2   0  -0.429   5.3714   3.6347  -3.2791
 GVZ  C50  C  CH2   0  -0.413   5.1428   2.3442  -4.0540
 GVZ  C3   C  CH1   0  -0.211   4.3624   1.3136  -3.2414
 GVZ  C2   C  CH2   0  -0.410   4.1285   0.0435  -4.0514
 GVZ  C1   C  CH2   0  -0.433   3.3512  -0.9926  -3.2559
 GVZ  C9   C  CH1   0   0.092   4.9098  -1.6008   2.4978
 GVZ  O21  O  OH1   0  -0.667   4.0608  -2.3730   3.3130
 GVZ  N22  N  NH1   0  -0.649   2.8808  -0.9137   1.3406
 GVZ  C23  C  C     0   0.563   1.7752  -1.6100   1.0363
 GVZ  O49  O  O     0  -0.486   1.7701  -2.7563   0.6143
 GVZ  C40  C  CH2   0  -0.524  -0.2666  -1.4814   2.4895
 GVZ  C41  C  CR6   0   0.118  -1.6286  -0.8775   2.6697
 GVZ  C42  C  CR16  0  -0.294  -2.7643  -1.5190   2.1772
 GVZ  C43  C  CR16  0  -0.325  -4.0191  -0.9479   2.2829
 GVZ  C44  C  CR6   0   0.376  -4.1721   0.2988   2.8901
 GVZ  O45  O  O2    0  -0.473  -5.4285   0.7833   2.9547
 GVZ  C46  C  CH3   0  -0.439  -5.6282   2.0745   3.4900
 GVZ  C47  C  CR16  0  -0.365  -3.0490   0.9542   3.3889
 GVZ  C48  C  CR16  0  -0.278  -1.7973   0.3619   3.2716
 GVZ  N25  N  NH1   0  -0.630  -0.3442  -0.9773   0.0855
 GVZ  O39  O  O     0  -0.481  -0.7907   1.2311  -0.1530
 GVZ  C27  C  CH1   0  -0.205  -1.7988  -0.2906  -1.7091
 GVZ  C38  C  CH3   0  -0.649  -0.9250  -0.3439  -2.9638
 GVZ  N28  N  NH1   0  -0.629  -2.8553   0.6834  -1.8155
 GVZ  C29  C  C     0   0.527  -4.1000   0.3897  -2.2186
 GVZ  O37  O  O     0  -0.492  -4.4539  -0.7298  -2.5552
 GVZ  C30  C  CH2   0  -0.395  -5.0476   1.5804  -2.2521
 GVZ  N31  N  NT    0  -0.418  -6.3468   1.2258  -1.7430
 GVZ  C32  C  CH2   0  -0.311  -6.3225   0.9783  -0.3123
 GVZ  C33  C  CH2   0  -0.189  -7.7016   0.5677   0.1644
 GVZ  O34  O  O2    0  -0.486  -8.6720   1.5415  -0.1526
 GVZ  C35  C  CH2   0  -0.189  -8.7001   1.7894  -1.5410
 GVZ  C36  C  CH2   0  -0.303  -7.3440   2.2332  -2.0557
 GVZ  H1   H  HCH1  0   0.192   6.0442   0.5724  -2.1380
 GVZ  H2   H  HCH1  0   0.196   3.2869   0.4041  -0.8743
 GVZ  H3   H  HCH2  0   0.205   5.0117  -1.7710  -2.1308
 GVZ  H4   H  HCH2  0   0.236   3.4490  -2.0259  -1.3789
 GVZ  H5   H  HCH2  0   0.241   5.9700  -0.7504   0.0054
 GVZ  H6   H  HCH2  0   0.226   5.1208   0.5417   0.8114
 GVZ  H7   H  HCH1  0   0.259   4.1583  -2.3402   0.6172
 GVZ  H8   H  HCH1  0   0.287   0.6353   0.1852   1.4626
 GVZ  H9   H  HCH2  0   0.203   4.3247   2.7277  -0.8346
 GVZ  H10  H  HCH2  0   0.228   5.8451   2.1201  -0.2115
 GVZ  H11  H  HCH2  0   0.223   6.1813   4.2641  -1.3747
 GVZ  H12  H  HCH2  0   0.206   7.0718   2.9679  -2.1488
 GVZ  H13  H  HCH2  0   0.206   4.4079   4.1210  -3.0899
 GVZ  H14  H  HCH2  0   0.223   5.9637   4.3358  -3.8728
 GVZ  H15  H  HCH2  0   0.220   4.6124   2.5506  -4.9887
 GVZ  H16  H  HCH2  0   0.202   6.1107   1.9134  -4.3380
 GVZ  H17  H  HCH1  0   0.195   3.3788   1.7494  -3.0051
 GVZ  H18  H  HCH2  0   0.220   3.6034   0.2903  -4.9792
 GVZ  H19  H  HCH2  0   0.203   5.0979  -0.3758  -4.3467
 GVZ  H20  H  HCH2  0   0.224   3.2287  -1.9099  -3.8372
 GVZ  H21  H  HCH2  0   0.205   2.3417  -0.6156  -3.0551
 GVZ  H22  H  HCH1  0   0.204   5.0826  -0.6106   2.9527
 GVZ  H23  H  HOH1  0   0.449   3.2335  -1.8928   3.4145
 GVZ  H24  H  HCH3  0   0.230   6.0909  -3.4506   4.3493
 GVZ  H25  H  HCH3  0   0.223   7.7350  -3.0216   3.9029
 GVZ  H26  H  HCH3  0   0.228   6.6522  -1.7879   4.5543
 GVZ  H27  H  HCH3  0   0.235   6.0632  -3.3961   0.5811
 GVZ  H28  H  HCH3  0   0.236   7.1777  -4.1421   1.7200
 GVZ  H29  H  HCH3  0   0.234   5.4457  -4.2776   1.9809
 GVZ  H30  H  HOH1  0   0.446   8.0503  -1.8388   1.8612
 GVZ  H31  H  HNH1  0   0.403   2.7665   0.0516   1.6131
 GVZ  H32  H  HCH2  0   0.262  -0.3534  -2.5612   2.3487
 GVZ  H33  H  HCH2  0   0.264   0.3529  -1.3246   3.3764
 GVZ  H34  H  HCR6  0   0.246  -2.6697  -2.4894   1.7033
 GVZ  H35  H  HCR6  0   0.256  -4.8902  -1.4635   1.8970
 GVZ  H36  H  HCH3  0   0.230  -5.3463   2.1306   4.5449
 GVZ  H37  H  HCH3  0   0.226  -5.0732   2.8373   2.9375
 GVZ  H38  H  HCH3  0   0.257  -6.6914   2.2846   3.4026
 GVZ  H39  H  HCR6  0   0.274  -3.1271   1.9187   3.8727
 GVZ  H40  H  HCR6  0   0.248  -0.9355   0.8889   3.6653
 GVZ  H41  H  HNH1  0   0.403  -0.5725  -1.9070  -0.2329
 GVZ  H42  H  HCH1  0   0.273  -2.2551  -1.2698  -1.5528
 GVZ  H43  H  HCH3  0   0.236  -0.4585   0.6228  -3.1549
 GVZ  H44  H  HCH3  0   0.238  -0.1390  -1.0922  -2.8595
 GVZ  H45  H  HCH3  0   0.253  -1.5305  -0.6110  -3.8288
 GVZ  H46  H  HNH1  0   0.399  -2.6376   1.6260  -1.5300
 GVZ  H47  H  HCH2  0   0.222  -4.6095   2.4435  -1.7241
 GVZ  H48  H  HCH2  0   0.277  -5.1488   1.8789  -3.3004
 GVZ  H50  H  HCH2  0   0.245  -5.6222   0.1719  -0.0830
 GVZ  H51  H  HCH2  0   0.202  -5.9823   1.8672   0.2462
 GVZ  H52  H  HCH2  0   0.200  -7.9666  -0.3984  -0.2879
 GVZ  H53  H  HCH2  0   0.237  -7.6981   0.4443   1.2478
 GVZ  H54  H  HCH2  0   0.201  -9.0170   0.8888  -2.0859
 GVZ  H55  H  HCH2  0   0.237  -9.4426   2.5686  -1.7195
 GVZ  H56  H  HCH2  0   0.200  -7.0881   3.2153  -1.6221
 GVZ  H57  H  HCH2  0   0.244  -7.4006   2.3636  -3.1393
 GVZ  C10  C  CT    0   0.195   6.2719  -2.3271   2.4774
 GVZ  C11  C  CH3   0  -0.660   6.7016  -2.6659   3.9077
 GVZ  C12  C  CH3   0  -0.697   6.2308  -3.6029   1.6392
 GVZ  O13  O  OH1   0  -0.670   7.1966  -1.3987   1.9321
 GVZ  C26  C  C     0   0.573  -0.9419   0.0712  -0.5007

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
 GVZ  C30  N31  single    1.440  0.020  1.440
 GVZ  C30  C29  single    1.522  0.020  1.522
 GVZ  C32  C33  single    1.516  0.020  1.516
 GVZ  C32  N31  single    1.452  0.020  1.452
 GVZ  C33  O34  single    1.411  0.020  1.411
 GVZ  N31  C36  single    1.452  0.020  1.452
 GVZ  C29  O37  double    1.221  0.020  1.221
 GVZ  C29  N28  single    1.341  0.020  1.341
 GVZ  N28  C27  single    1.441  0.020  1.441
 GVZ  O34  C35  single    1.411  0.020  1.411
 GVZ  C36  C35  single    1.517  0.020  1.517
 GVZ  C38  C27  single    1.530  0.020  1.530
 GVZ  C27  C26  single    1.525  0.020  1.525
 GVZ  C26  O39  double    1.220  0.020  1.220
 GVZ  C26  N25  single    1.342  0.020  1.342
 GVZ  C47  C48  aromatic  1.390  0.020  1.390
 GVZ  C47  C44  aromatic  1.393  0.020  1.393
 GVZ  C48  C41  aromatic  1.388  0.020  1.388
 GVZ  O45  C44  single    1.348  0.020  1.348
 GVZ  O45  C46  single    1.412  0.020  1.412
 GVZ  N25  C24  single    1.441  0.020  1.441
 GVZ  C44  C43  aromatic  1.395  0.020  1.395
 GVZ  C41  C40  single    1.501  0.020  1.501
 GVZ  C41  C42  aromatic  1.394  0.020  1.394
 GVZ  C24  C40  single    1.539  0.020  1.539
 GVZ  C24  C23  single    1.525  0.020  1.525
 GVZ  O49  C23  double    1.222  0.020  1.222
 GVZ  C43  C42  aromatic  1.383  0.020  1.383
 GVZ  C1   C2   single    1.520  0.020  1.520
 GVZ  C1   C6   single    1.522  0.020  1.522
 GVZ  C23  N22  single    1.342  0.020  1.342
 GVZ  C2   C3   single    1.524  0.020  1.524
 GVZ  C6   C5   single    1.531  0.020  1.531
 GVZ  C12  C10  single    1.527  0.020  1.527
 GVZ  N22  C8   single    1.456  0.020  1.456
 GVZ  C3   C50  single    1.527  0.020  1.527
 GVZ  C3   C4   single    1.537  0.020  1.537
 GVZ  C5   C4   single    1.541  0.020  1.541
 GVZ  C5   C7   single    1.533  0.020  1.533
 GVZ  C8   C7   single    1.530  0.020  1.530
 GVZ  C8   C9   single    1.549  0.020  1.549
 GVZ  C50  C51  single    1.523  0.020  1.523
 GVZ  O13  C10  single    1.419  0.020  1.419
 GVZ  C4   C53  single    1.532  0.020  1.532
 GVZ  C10  C9   single    1.544  0.020  1.544
 GVZ  C10  C11  single    1.531  0.020  1.531
 GVZ  C9   O21  single    1.408  0.020  1.408
 GVZ  C51  C52  single    1.522  0.020  1.522
 GVZ  C53  C52  single    1.525  0.020  1.525
 GVZ  C4   H1   single    0.970  0.020  1.090
 GVZ  C5   H2   single    0.970  0.020  1.090
 GVZ  C6   H3   single    0.970  0.020  1.090
 GVZ  C6   H4   single    0.970  0.020  1.090
 GVZ  C7   H5   single    0.970  0.020  1.090
 GVZ  C7   H6   single    0.970  0.020  1.090
 GVZ  C8   H7   single    0.970  0.020  1.090
 GVZ  C24  H8   single    0.970  0.020  1.090
 GVZ  C53  H9   single    0.970  0.020  1.090
 GVZ  C53  H10  single    0.970  0.020  1.090
 GVZ  C52  H11  single    0.970  0.020  1.090
 GVZ  C52  H12  single    0.970  0.020  1.090
 GVZ  C51  H13  single    0.970  0.020  1.090
 GVZ  C51  H14  single    0.970  0.020  1.090
 GVZ  C50  H15  single    0.970  0.020  1.090
 GVZ  C50  H16  single    0.970  0.020  1.090
 GVZ  C3   H17  single    0.970  0.020  1.090
 GVZ  C2   H18  single    0.970  0.020  1.090
 GVZ  C2   H19  single    0.970  0.020  1.090
 GVZ  C1   H20  single    0.970  0.020  1.090
 GVZ  C1   H21  single    0.970  0.020  1.090
 GVZ  C9   H22  single    0.970  0.020  1.090
 GVZ  O21  H23  single    0.850  0.020  0.980
 GVZ  C11  H24  single    0.970  0.020  1.090
 GVZ  C11  H25  single    0.970  0.020  1.090
 GVZ  C11  H26  single    0.970  0.020  1.090
 GVZ  C12  H27  single    0.970  0.020  1.090
 GVZ  C12  H28  single    0.970  0.020  1.090
 GVZ  C12  H29  single    0.970  0.020  1.090
 GVZ  O13  H30  single    0.850  0.020  0.980
 GVZ  N22  H31  single    0.860  0.020  1.020
 GVZ  C40  H32  single    0.970  0.020  1.090
 GVZ  C40  H33  single    0.970  0.020  1.090
 GVZ  C42  H34  single    0.930  0.020  1.080
 GVZ  C43  H35  single    0.930  0.020  1.080
 GVZ  C46  H36  single    0.970  0.020  1.090
 GVZ  C46  H37  single    0.970  0.020  1.090
 GVZ  C46  H38  single    0.970  0.020  1.090
 GVZ  C47  H39  single    0.930  0.020  1.080
 GVZ  C48  H40  single    0.930  0.020  1.080
 GVZ  N25  H41  single    0.860  0.020  1.020
 GVZ  C27  H42  single    0.970  0.020  1.090
 GVZ  C38  H43  single    0.970  0.020  1.090
 GVZ  C38  H44  single    0.970  0.020  1.090
 GVZ  C38  H45  single    0.970  0.020  1.090
 GVZ  N28  H46  single    0.860  0.020  1.020
 GVZ  C30  H47  single    0.970  0.020  1.090
 GVZ  C30  H48  single    0.970  0.020  1.090
 GVZ  C32  H50  single    0.970  0.020  1.090
 GVZ  C32  H51  single    0.970  0.020  1.090
 GVZ  C33  H52  single    0.970  0.020  1.090
 GVZ  C33  H53  single    0.970  0.020  1.090
 GVZ  C35  H54  single    0.970  0.020  1.090
 GVZ  C35  H55  single    0.970  0.020  1.090
 GVZ  C36  H56  single    0.970  0.020  1.090
 GVZ  C36  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
 GVZ  H1   C4   C3   107.44  3.000
 GVZ  H1   C4   C53  107.82  3.000
 GVZ  C3   C4   C53  109.80  3.000
 GVZ  H1   C4   C5   107.46  3.000
 GVZ  C53  C4   C5   113.05  3.000
 GVZ  C3   C4   C5   111.02  3.000
 GVZ  H2   C5   C7   108.91  3.000
 GVZ  H2   C5   C6   107.91  3.000
 GVZ  C7   C5   C6   111.19  3.000
 GVZ  H2   C5   C4   106.94  3.000
 GVZ  C7   C5   C4   111.43  3.000
 GVZ  C6   C5   C4   110.28  3.000
 GVZ  H4   C6   H3   106.41  3.000
 GVZ  H4   C6   C1   109.19  3.000
 GVZ  H3   C6   C1   109.37  3.000
 GVZ  H4   C6   C5   110.59  3.000
 GVZ  H3   C6   C5   108.83  3.000
 GVZ  C1   C6   C5   112.27  3.000
 GVZ  H6   C7   H5   105.92  3.000
 GVZ  H6   C7   C8   107.51  3.000
 GVZ  H5   C7   C8   108.94  3.000
 GVZ  H6   C7   C5   110.02  3.000
 GVZ  H5   C7   C5   108.74  3.000
 GVZ  C8   C7   C5   115.29  3.000
 GVZ  H7   C8   N22  106.17  3.000
 GVZ  H7   C8   C9   108.36  3.000
 GVZ  N22  C8   C9   108.23  3.000
 GVZ  H7   C8   C7   110.53  3.000
 GVZ  C9   C8   C7   114.20  3.000
 GVZ  N22  C8   C7   109.02  3.000
 GVZ  H8   C24  N25  107.42  3.000
 GVZ  H8   C24  C40  108.92  3.000
 GVZ  N25  C24  C40  111.05  3.000
 GVZ  H8   C24  C23  110.97  3.000
 GVZ  C40  C24  C23  109.97  3.000
 GVZ  N25  C24  C23  108.48  3.000
 GVZ  H10  C53  H9   106.35  3.000
 GVZ  H10  C53  C52  108.66  3.000
 GVZ  H9   C53  C52  109.56  3.000
 GVZ  H10  C53  C4   110.69  3.000
 GVZ  H9   C53  C4   108.88  3.000
 GVZ  C52  C53  C4   112.51  3.000
 GVZ  H12  C52  H11  106.41  3.000
 GVZ  H12  C52  C51  109.17  3.000
 GVZ  H11  C52  C51  110.52  3.000
 GVZ  H12  C52  C53  109.05  3.000
 GVZ  H11  C52  C53  109.89  3.000
 GVZ  C51  C52  C53  111.65  3.000
 GVZ  H14  C51  H13  106.59  3.000
 GVZ  H14  C51  C50  110.40  3.000
 GVZ  H13  C51  C50  109.39  3.000
 GVZ  H14  C51  C52  110.45  3.000
 GVZ  H13  C51  C52  109.44  3.000
 GVZ  C50  C51  C52  110.47  3.000
 GVZ  H16  C50  H15  106.30  3.000
 GVZ  H16  C50  C3   108.89  3.000
 GVZ  H15  C50  C3   109.52  3.000
 GVZ  H16  C50  C51  109.40  3.000
 GVZ  H15  C50  C51  110.34  3.000
 GVZ  C3   C50  C51  112.21  3.000
 GVZ  H17  C3   C2   107.86  3.000
 GVZ  H17  C3   C50  107.67  3.000
 GVZ  C2   C3   C50  110.97  3.000
 GVZ  H17  C3   C4   107.26  3.000
 GVZ  C50  C3   C4   111.37  3.000
 GVZ  C2   C3   C4   111.50  3.000
 GVZ  H19  C2   H18  106.38  3.000
 GVZ  H19  C2   C1   109.41  3.000
 GVZ  H18  C2   C1   110.61  3.000
 GVZ  H19  C2   C3   109.03  3.000
 GVZ  H18  C2   C3   109.65  3.000
 GVZ  C1   C2   C3   111.61  3.000
 GVZ  H21  C1   H20  106.43  3.000
 GVZ  H21  C1   C2   109.41  3.000
 GVZ  H20  C1   C2   110.56  3.000
 GVZ  H21  C1   C6   109.12  3.000
 GVZ  H20  C1   C6   110.18  3.000
 GVZ  C2   C1   C6   111.02  3.000
 GVZ  H22  C9   O21  110.37  3.000
 GVZ  H22  C9   C10  106.83  3.000
 GVZ  O21  C9   C10  106.37  3.000
 GVZ  H22  C9   C8   107.74  3.000
 GVZ  O21  C9   C8   109.62  3.000
 GVZ  C10  C9   C8   115.86  3.000
 GVZ  H23  O21  C9   107.82  3.000
 GVZ  H31  N22  C23  117.66  3.000
 GVZ  H31  N22  C8   116.81  3.000
 GVZ  C23  N22  C8   124.86  3.000
 GVZ  O49  C23  N22  124.67  3.000
 GVZ  N22  C23  C24  115.11  3.000
 GVZ  O49  C23  C24  120.22  3.000
 GVZ  H33  C40  H32  106.94  3.000
 GVZ  H33  C40  C41  111.05  3.000
 GVZ  H32  C40  C41  109.94  3.000
 GVZ  H33  C40  C24  108.36  3.000
 GVZ  H32  C40  C24  109.00  3.000
 GVZ  C41  C40  C24  111.41  3.000
 GVZ  C48  C41  C42  117.71  3.000
 GVZ  C42  C41  C40  120.78  3.000
 GVZ  C48  C41  C40  121.44  3.000
 GVZ  H34  C42  C43  118.84  3.000
 GVZ  H34  C42  C41  119.68  3.000
 GVZ  C43  C42  C41  121.48  3.000
 GVZ  H35  C43  C44  119.48  3.000
 GVZ  H35  C43  C42  120.39  3.000
 GVZ  C44  C43  C42  120.13  3.000
 GVZ  C47  C44  O45  124.42  3.000
 GVZ  O45  C44  C43  116.37  3.000
 GVZ  C47  C44  C43  119.21  3.000
 GVZ  C46  O45  C44  118.59  3.000
 GVZ  H38  C46  H37  108.72  3.000
 GVZ  H38  C46  H36  108.65  3.000
 GVZ  H37  C46  H36  108.72  3.000
 GVZ  H38  C46  O45  106.53  3.000
 GVZ  H37  C46  O45  112.01  3.000
 GVZ  H36  C46  O45  112.10  3.000
 GVZ  H39  C47  C48  118.86  3.000
 GVZ  H39  C47  C44  121.43  3.000
 GVZ  C48  C47  C44  119.70  3.000
 GVZ  H40  C48  C47  118.56  3.000
 GVZ  H40  C48  C41  119.66  3.000
 GVZ  C47  C48  C41  121.78  3.000
 GVZ  H41  N25  C26  118.78  3.000
 GVZ  H41  N25  C24  116.92  3.000
 GVZ  C26  N25  C24  123.67  3.000
 GVZ  H42  C27  N28  108.08  3.000
 GVZ  H42  C27  C38  108.97  3.000
 GVZ  N28  C27  C38  112.44  3.000
 GVZ  H42  C27  C26  109.53  3.000
 GVZ  C38  C27  C26  109.71  3.000
 GVZ  N28  C27  C26  108.07  3.000
 GVZ  H45  C38  H44  107.97  3.000
 GVZ  H45  C38  H43  108.43  3.000
 GVZ  H44  C38  H43  108.47  3.000
 GVZ  H45  C38  C27  110.02  3.000
 GVZ  H44  C38  C27  110.93  3.000
 GVZ  H43  C38  C27  110.94  3.000
 GVZ  H46  N28  C29  119.35  3.000
 GVZ  H46  N28  C27  116.91  3.000
 GVZ  C29  N28  C27  123.69  3.000
 GVZ  C30  C29  O37  122.05  3.000
 GVZ  O37  C29  N28  123.54  3.000
 GVZ  C30  C29  N28  114.40  3.000
 GVZ  H48  C30  H47  106.38  3.000
 GVZ  H48  C30  N31  108.81  3.000
 GVZ  H47  C30  N31  112.46  3.000
 GVZ  H48  C30  C29  106.97  3.000
 GVZ  H47  C30  C29  110.76  3.000
 GVZ  N31  C30  C29  111.18  3.000
 GVZ  C36  N31  C32  110.00  3.000
 GVZ  C36  N31  C30  111.89  3.000
 GVZ  C32  N31  C30  112.04  3.000
 GVZ  H51  C32  H50  106.91  3.000
 GVZ  H51  C32  C33  109.85  3.000
 GVZ  H50  C32  C33  108.50  3.000
 GVZ  H51  C32  N31  111.50  3.000
 GVZ  H50  C32  N31  110.08  3.000
 GVZ  C33  C32  N31  109.92  3.000
 GVZ  H53  C33  H52  108.07  3.000
 GVZ  H53  C33  O34  107.67  3.000
 GVZ  H52  C33  O34  110.39  3.000
 GVZ  H53  C33  C32  109.89  3.000
 GVZ  H52  C33  C32  109.15  3.000
 GVZ  O34  C33  C32  111.60  3.000
 GVZ  C35  O34  C33  110.87  3.000
 GVZ  H55  C35  H54  107.93  3.000
 GVZ  H55  C35  C36  110.11  3.000
 GVZ  H54  C35  C36  109.22  3.000
 GVZ  H55  C35  O34  107.47  3.000
 GVZ  H54  C35  O34  110.47  3.000
 GVZ  C36  C35  O34  111.57  3.000
 GVZ  H57  C36  H56  107.18  3.000
 GVZ  H57  C36  C35  108.97  3.000
 GVZ  H56  C36  C35  109.53  3.000
 GVZ  H57  C36  N31  109.39  3.000
 GVZ  H56  C36  N31  111.94  3.000
 GVZ  C35  C36  N31  109.75  3.000
 GVZ  O13  C10  C12  110.68  3.000
 GVZ  O13  C10  C11  108.71  3.000
 GVZ  C12  C10  C11  109.59  3.000
 GVZ  C11  C10  C9   109.83  3.000
 GVZ  O13  C10  C9   105.80  3.000
 GVZ  C12  C10  C9   112.12  3.000
 GVZ  H26  C11  H25  107.89  3.000
 GVZ  H26  C11  H24  108.32  3.000
 GVZ  H25  C11  H24  107.32  3.000
 GVZ  H26  C11  C10  111.26  3.000
 GVZ  H25  C11  C10  109.46  3.000
 GVZ  H24  C11  C10  112.41  3.000
 GVZ  H29  C12  H28  107.19  3.000
 GVZ  H29  C12  H27  108.10  3.000
 GVZ  H28  C12  H27  107.35  3.000
 GVZ  H29  C12  C10  111.37  3.000
 GVZ  H28  C12  C10  110.39  3.000
 GVZ  H27  C12  C10  112.21  3.000
 GVZ  H30  O13  C10  107.87  3.000
 GVZ  C27  C26  O39  121.40  3.000
 GVZ  O39  C26  N25  124.27  3.000
 GVZ  C27  C26  N25  114.28  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
 GVZ  CONST_01  C44  C47  C48  C41     0.00   0.0  0
 GVZ  CONST_02  C44  C43  C42  C41     0.00   0.0  0
 GVZ  CONST_03  C47  C48  C41  C42     0.00   0.0  0
 GVZ  CONST_04  C47  C44  C43  C42     0.00   0.0  0
 GVZ  CONST_05  C48  C47  C44  C43     0.00   0.0  0
 GVZ  CONST_06  C48  C41  C42  C43     0.00   0.0  0
 GVZ  CONST_07  C47  C48  C41  C40   180.00   0.0  0
 GVZ  CONST_08  C43  C42  C41  C40   180.00   0.0  0
 GVZ  CONST_09  O45  C44  C43  C42   180.00   0.0  0
 GVZ  CONST_10  C48  C47  C44  O45   180.00   0.0  0
 GVZ  CONST_11  H39  C47  C48  C41   180.00   0.0  0
 GVZ  CONST_12  H35  C43  C42  C41   180.00   0.0  0
 GVZ  CONST_13  H40  C48  C41  C42   180.00   0.0  0
 GVZ  CONST_14  H34  C42  C43  C44   180.00   0.0  0
 GVZ  CONST_15  C24  C23  N22  C8    180.00   0.0  0
 GVZ  CONST_16  O49  C23  N22  C8      0.00   0.0  0
 GVZ  CONST_17  C27  C26  N25  C24   180.00   0.0  0
 GVZ  CONST_18  O39  C26  N25  C24     0.00   0.0  0
 GVZ  CONST_19  C30  C29  N28  C27   180.00   0.0  0
 GVZ  CONST_20  O37  C29  N28  C27     0.00   0.0  0
 GVZ  CONST_21  H31  N22  C23  C24     0.00   0.0  0
 GVZ  CONST_22  H41  N25  C26  O39   180.00   0.0  0
 GVZ  CONST_23  H46  N28  C29  O37   180.00   0.0  0
 GVZ  Var_01    C51  C52  C53  C4     55.44  30.0  1
 GVZ  Var_02    C2   C1   C6   C5     55.76  30.0  1
 GVZ  Var_03    C3   C2   C1   C6    -55.09  30.0  1
 GVZ  Var_04    C50  C51  C52  C53   -54.55  30.0  1
 GVZ  Var_05    C3   C50  C51  C52    55.40  30.0  1
 GVZ  Var_06    O34  C33  C32  N31   -57.01  30.0  1
 GVZ  Var_07    O34  C35  C36  N31    57.37  30.0  1
 GVZ  Var_08    C35  C36  N31  C32   -56.75  30.0  1
 GVZ  Var_09    C36  N31  C32  C33    56.64  30.0  1
 GVZ  Var_10    C36  C35  O34  C33   -57.44  30.0  1
 GVZ  Var_11    C48  C41  C40  C24   -79.62  30.0  2
 GVZ  Var_12    C47  C44  O45  C46     3.92  30.0  2
 GVZ  Var_13    C32  N31  C30  C29    69.62  30.0  3
 GVZ  Var_14    N31  C30  C29  N28  -138.51  30.0  1
 GVZ  Var_15    H36  C46  O45  C44   -64.08  30.0  3
 GVZ  Var_16    H27  C12  C10  C9     65.61  30.0  3
 GVZ  Var_17    H24  C11  C10  C9     70.47  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
 GVZ  chir_01  C4   C3   C5   C53  positiv
 GVZ  chir_02  C5   C6   C4   C7   positiv
 GVZ  chir_03  C8   N22  C9   C7   positiv
 GVZ  chir_04  C24  N25  C23  C40  positiv
 GVZ  chir_05  C3   C2   C50  C4   positiv
 GVZ  chir_06  C9   O21  C8   C10  positiv
 GVZ  chir_07  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
 GVZ  plan-1  C40  0.020
 GVZ  plan-1  C41  0.020
 GVZ  plan-1  C42  0.020
 GVZ  plan-1  C43  0.020
 GVZ  plan-1  C44  0.020
 GVZ  plan-1  O45  0.020
 GVZ  plan-1  C47  0.020
 GVZ  plan-1  C48  0.020
 GVZ  plan-1  H34  0.020
 GVZ  plan-1  H35  0.020
 GVZ  plan-1  H39  0.020
 GVZ  plan-1  H40  0.020
 GVZ  plan-2  C8   0.020
 GVZ  plan-2  C24  0.020
 GVZ  plan-2  N22  0.020
 GVZ  plan-2  C23  0.020
 GVZ  plan-2  O49  0.020
 GVZ  plan-2  H31  0.020
 GVZ  plan-3  C27  0.020
 GVZ  plan-3  N28  0.020
 GVZ  plan-3  C29  0.020
 GVZ  plan-3  O37  0.020
 GVZ  plan-3  C30  0.020
 GVZ  plan-3  H46  0.020
 GVZ  plan-4  C24  0.020
 GVZ  plan-4  N25  0.020
 GVZ  plan-4  O39  0.020
 GVZ  plan-4  C27  0.020
 GVZ  plan-4  H41  0.020
 GVZ  plan-4  C26  0.020

