# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:28:18 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: (3aR,5aS,8S,10aS)-1-({(3S,6R,8aS)-1'-[(2S)-2-(acetylamino)-3-(2-chlorophenyl)propanoyl]-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidin]-3-yl}carbonyl)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7C=C[C@H](N7C(=O)[C@@H]56)C(O)=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
 3VH  3VH  "(3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid"  peptide  85  48  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_3VH
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
 3VH  C32  C   C      0   0.540   5.6153  -1.8141  -1.8904
 3VH  O5   O   O      0  -0.498   4.7098  -1.4822  -2.6401
 3VH  C33  C   CH3    0  -0.776   6.6370  -2.8470  -2.3033
 3VH  C15  C   C      0  -0.126   6.7048   2.3373  -0.4624
 3VH  C19  C   C1     0  -0.196   7.8487   2.9564  -0.9440
 3VH  C18  C   C1     0  -0.281   8.1761   2.8329  -2.2852
 3VH  C17  C   C1     0  -0.230   7.3557   2.0976  -3.1282
 3VH  C16  C   C1     0  -0.328   6.2182   1.4862  -2.6239
 3VH  C14  C   C      0   0.243   5.8624   1.5855  -1.2797
 3VH  C13  C   CH2    0  -0.552   4.6214   0.9060  -0.7735
 3VH  C12  C   CH1    0  -0.192   4.9276  -0.3808   0.0224
 3VH  N4   N   NH1    0  -0.635   5.8025  -1.2968  -0.6606
 3VH  C11  C   C      0   0.582   3.6359  -1.0838   0.4606
 3VH  O4   O   O      0  -0.472   3.2893  -2.1443  -0.0301
 3VH  N5   N   NT     0  -0.498   2.9077  -0.4834   1.4208
 3VH  C30  C   CH2    0  -0.290   3.2504   0.6976   2.2050
 3VH  C29  C   CH2    0  -0.466   2.3987   0.5346   3.4530
 3VH  C34  C   CH2    0  -0.458   1.1226  -0.0725   2.8899
 3VH  C35  C   CR6    0  -0.079   1.6434  -1.0775   1.8305
 3VH  C31  C   CR6    0   0.618   0.6607  -1.1069   0.6621
 3VH  O3   O   O      0  -0.488   0.7434  -0.3259  -0.2720
 3VH  N3   N   NR6    0  -0.500  -0.3229  -2.0059   0.7717
 3VH  C26  C   CR16   0  -0.127   1.8286  -2.4446   2.4356
 3VH  C28  C   CR16   0  -0.278   0.8395  -3.3248   2.4549
 3VH  C27  C   CR16   0  -0.057  -0.4684  -3.0094   1.8158
 3VH  C24  C   CH2    0  -0.450  -1.1525  -4.1410   1.0578
 3VH  C9   C   CH2    0  -0.487  -2.1317  -3.3860   0.1647
 3VH  C10  C   CH1    0  -0.187  -1.3689  -2.0979  -0.2192
 3VH  C20  C   C      0   0.568  -2.2927  -0.8907  -0.1437
 3VH  O6   O   O      0  -0.486  -2.2842  -0.1393   0.8181
 3VH  N2   N   NR5    0  -0.493  -3.1605  -0.7431  -1.1578
 3VH  C22  C   CH2    0  -0.285  -3.1653  -1.4386  -2.4423
 3VH  C23  C   CH2    0  -0.462  -3.9232  -0.4743  -3.3455
 3VH  C8   C   CR15   0  -0.325  -4.9672   0.1102  -2.3979
 3VH  C21  C   CR15   0  -0.155  -4.1781   0.2763  -1.0899
 3VH  C25  C   C      0   0.576  -5.1577   0.0904   0.0491
 3VH  O7   O   O      0  -0.493  -5.2361  -0.9422   0.6954
 3VH  C7   C   C1     0  -0.189  -5.6328   1.3761  -2.8293
 3VH  C6   C   C1     0  -0.215  -6.0461   2.3433  -2.0165
 3VH  C5   C   CR15   0  -0.139  -5.9483   2.3966  -0.5080
 3VH  C4   C   CR15   0  -0.242  -7.1322   3.1058   0.0878
 3VH  C3   C   CR15   0  -0.244  -7.7933   2.3327   0.9359
 3VH  C2   C   CR15   0  -0.209  -7.1826   0.9719   1.0357
 3VH  N1   N   NR5    0  -0.494  -5.9986   1.1208   0.2093
 3VH  C1   C   C      0   0.418  -8.1843  -0.0978   0.5156
 3VH  O2   O   OC    -1  -0.613  -9.0484  -0.4339   1.3476
 3VH  O1   O   O      0  -0.576  -8.0661  -0.4700  -0.6604
 3VH  H9   H   HCH3   0   0.262   7.0536  -2.5779  -3.2733
 3VH  H10  H   HCH3   0   0.248   7.4547  -2.9679  -1.5957
 3VH  H11  H   HCH3   0   0.267   6.1410  -3.8112  -2.4189
 3VH  H3   H   H      0   0.261   7.5995   1.9994  -4.1776
 3VH  H4   H   H      0   0.260   5.5843   0.9075  -3.2824
 3VH  H7   H   HCH1   0   0.284   5.4730  -0.0885   0.9220
 3VH  H8   H   HNH1   0   0.404   6.5616  -1.6656  -0.1132
 3VH  H12  H   HCH2   0   0.258   4.3152   0.7383   2.4259
 3VH  H13  H   HCH2   0   0.245   2.9754   1.6170   1.6802
 3VH  H14  H   HCH2   0   0.248   2.8796  -0.1475   4.1572
 3VH  H15  H   HCH2   0   0.261   2.2291   1.4830   3.9604
 3VH  H16  H   HCH2   0   0.267   0.4952  -0.5620   3.6325
 3VH  H17  H   HCH2   0   0.258   0.5241   0.7047   2.4079
 3VH  H18  H   HCR6   0   0.263   2.7791  -2.6565   2.9109
 3VH  H19  H   HCR6   0   0.261   0.9385  -4.2796   2.9570
 3VH  H20  H   HCR6   0   0.265  -1.1606  -2.6399   2.5870
 3VH  H21  H   HCH2   0   0.245  -0.4168  -4.6837   0.4596
 3VH  H22  H   HCH2   0   0.258  -1.6457  -4.8491   1.7226
 3VH  H23  H   HCH2   0   0.267  -2.4382  -3.9492  -0.7151
 3VH  H24  H   HCH2   0   0.256  -3.0351  -3.1352   0.7249
 3VH  H25  H   HCH1   0   0.286  -0.9263  -2.1904  -1.2143
 3VH  H26  H   HCH2   0   0.263  -2.1541  -1.6313  -2.7984
 3VH  H27  H   HCH2   0   0.245  -3.6868  -2.3973  -2.3702
 3VH  H28  H   HCH2   0   0.245  -3.2554   0.3076  -3.7155
 3VH  H29  H   HCH2   0   0.262  -4.3676  -0.9767  -4.2041
 3VH  H30  H   HCR5   0   0.282  -5.7406  -0.6527  -2.2420
 3VH  H31  H   HCR5   0   0.280  -3.7167   1.2702  -1.0512
 3VH  H32  H   H      0   0.249  -5.8018   1.4965  -3.8946
 3VH  H33  H   H      0   0.251  -6.4896   3.2282  -2.4614
 3VH  H34  H   HCR5   0   0.273  -5.0272   2.9368  -0.2454
 3VH  H35  H   HCR5   0   0.263  -7.3764   4.1236  -0.1823
 3VH  H36  H   HCR5   0   0.260  -8.6797   2.6099   1.4886
 3VH  H37  H   HCR5   0   0.250  -6.9118   0.7297   2.0689
 3VH  H5   H   HCH2   0   0.275   4.0664   1.5896  -0.1308
 3VH  H1   H   H      0   0.278   8.4755   3.5336  -0.2779
 3VH  CL   CL  CL     0  -0.130   6.3314   2.5431   1.2254
 3VH  H6   H   HCH2   0   0.285   3.9685   0.6729  -1.6115
 3VH  H2   H   H      0   0.267   9.0671   3.3149  -2.6646

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
 3VH  C33  C32  single    1.510  0.020  1.510
 3VH  C17  C18  aromatic  1.387  0.020  1.387
 3VH  C17  C16  aromatic  1.386  0.020  1.386
 3VH  C18  C19  aromatic  1.386  0.020  1.386
 3VH  C32  O5   double    1.222  0.020  1.222
 3VH  C32  N4   single    1.347  0.020  1.347
 3VH  C16  C14  aromatic  1.394  0.020  1.394
 3VH  N4   C12  single    1.439  0.020  1.439
 3VH  C19  C15  aromatic  1.387  0.020  1.387
 3VH  C14  C15  aromatic  1.394  0.020  1.394
 3VH  C14  C13  single    1.503  0.020  1.503
 3VH  C15  CL   single    1.741  0.020  1.741
 3VH  C12  C13  single    1.544  0.020  1.544
 3VH  C12  C11  single    1.535  0.020  1.535
 3VH  O4   C11  double    1.219  0.020  1.219
 3VH  C11  N5   single    1.346  0.020  1.346
 3VH  N5   C30  single    1.459  0.020  1.459
 3VH  N5   C35  single    1.456  0.020  1.456
 3VH  C26  C28  double    1.324  0.020  1.324
 3VH  C26  C35  single    1.506  0.020  1.506
 3VH  C28  C27  single    1.489  0.020  1.489
 3VH  C30  C29  single    1.520  0.020  1.520
 3VH  C35  C31  single    1.527  0.020  1.527
 3VH  C35  C34  single    1.550  0.020  1.550
 3VH  C24  C27  single    1.524  0.020  1.524
 3VH  C24  C9   single    1.525  0.020  1.525
 3VH  C31  O3   double    1.220  0.020  1.220
 3VH  C31  N3   single    1.337  0.020  1.337
 3VH  C27  N3   single    1.455  0.020  1.455
 3VH  N3   C10  single    1.444  0.020  1.444
 3VH  C9   C10  single    1.545  0.020  1.545
 3VH  C10  C20  single    1.522  0.020  1.522
 3VH  C34  C29  single    1.521  0.020  1.521
 3VH  C22  C23  single    1.523  0.020  1.523
 3VH  C22  N2   single    1.461  0.020  1.461
 3VH  C23  C8   single    1.526  0.020  1.526
 3VH  C20  N2   single    1.343  0.020  1.343
 3VH  C20  O6   double    1.221  0.020  1.221
 3VH  N2   C21  single    1.442  0.020  1.442
 3VH  C8   C21  single    1.537  0.020  1.537
 3VH  C8   C7   single    1.494  0.020  1.494
 3VH  C21  C25  single    1.514  0.020  1.514
 3VH  C7   C6   double    1.329  0.020  1.329
 3VH  O7   C25  double    1.221  0.020  1.221
 3VH  C25  N1   single    1.340  0.020  1.340
 3VH  C6   C5   single    1.513  0.020  1.513
 3VH  N1   C5   single    1.464  0.020  1.464
 3VH  N1   C2   single    1.452  0.020  1.452
 3VH  C5   C4   single    1.503  0.020  1.503
 3VH  O1   C1   deloc     1.239  0.020  1.239
 3VH  C2   C1   single    1.555  0.020  1.555
 3VH  C2   C3   single    1.495  0.020  1.495
 3VH  C1   O2   deloc     1.246  0.020  1.246
 3VH  C4   C3   double    1.324  0.020  1.324
 3VH  C19  H1   single    0.930  0.020  1.080
 3VH  C18  H2   single    0.930  0.020  1.080
 3VH  C17  H3   single    0.930  0.020  1.080
 3VH  C16  H4   single    0.930  0.020  1.080
 3VH  C13  H5   single    0.970  0.020  1.090
 3VH  C13  H6   single    0.970  0.020  1.090
 3VH  C12  H7   single    0.970  0.020  1.090
 3VH  N4   H8   single    0.860  0.020  1.020
 3VH  C33  H9   single    0.970  0.020  1.090
 3VH  C33  H10  single    0.970  0.020  1.090
 3VH  C33  H11  single    0.970  0.020  1.090
 3VH  C30  H12  single    0.970  0.020  1.090
 3VH  C30  H13  single    0.970  0.020  1.090
 3VH  C29  H14  single    0.970  0.020  1.090
 3VH  C29  H15  single    0.970  0.020  1.090
 3VH  C34  H16  single    0.970  0.020  1.090
 3VH  C34  H17  single    0.970  0.020  1.090
 3VH  C26  H18  single    0.930  0.020  1.080
 3VH  C28  H19  single    0.930  0.020  1.080
 3VH  C27  H20  single    0.970  0.020  1.090
 3VH  C24  H21  single    0.970  0.020  1.090
 3VH  C24  H22  single    0.970  0.020  1.090
 3VH  C9   H23  single    0.970  0.020  1.090
 3VH  C9   H24  single    0.970  0.020  1.090
 3VH  C10  H25  single    0.970  0.020  1.090
 3VH  C22  H26  single    0.970  0.020  1.090
 3VH  C22  H27  single    0.970  0.020  1.090
 3VH  C23  H28  single    0.970  0.020  1.090
 3VH  C23  H29  single    0.970  0.020  1.090
 3VH  C8   H30  single    0.970  0.020  1.090
 3VH  C21  H31  single    0.970  0.020  1.090
 3VH  C7   H32  single    0.930  0.020  1.080
 3VH  C6   H33  single    0.930  0.020  1.080
 3VH  C5   H34  single    0.970  0.020  1.090
 3VH  C4   H35  single    0.930  0.020  1.080
 3VH  C3   H36  single    0.930  0.020  1.080
 3VH  C2   H37  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
 3VH  N4   C32  C33  114.71  3.000
 3VH  N4   C32  O5   123.98  3.000
 3VH  C33  C32  O5   121.30  3.000
 3VH  H11  C33  H10  108.20  3.000
 3VH  H11  C33  H9   107.34  3.000
 3VH  H10  C33  H9   108.61  3.000
 3VH  H11  C33  C32  109.02  3.000
 3VH  H10  C33  C32  113.99  3.000
 3VH  H9   C33  C32  109.46  3.000
 3VH  C14  C15  C19  122.38  3.000
 3VH  C14  C15  CL   120.18  3.000
 3VH  C19  C15  CL   117.44  3.000
 3VH  H1   C19  C18  120.44  3.000
 3VH  H1   C19  C15  120.15  3.000
 3VH  C18  C19  C15  119.41  3.000
 3VH  H2   C18  C17  120.68  3.000
 3VH  H2   C18  C19  119.62  3.000
 3VH  C17  C18  C19  119.70  3.000
 3VH  H3   C17  C16  119.84  3.000
 3VH  H3   C17  C18  120.29  3.000
 3VH  C16  C17  C18  119.87  3.000
 3VH  H4   C16  C14  118.39  3.000
 3VH  H4   C16  C17  119.69  3.000
 3VH  C14  C16  C17  121.91  3.000
 3VH  C13  C14  C16  120.22  3.000
 3VH  C13  C14  C15  123.06  3.000
 3VH  C16  C14  C15  116.72  3.000
 3VH  H6   C13  H5   106.44  3.000
 3VH  H6   C13  C12  109.73  3.000
 3VH  H5   C13  C12  108.65  3.000
 3VH  H6   C13  C14  109.46  3.000
 3VH  H5   C13  C14  109.60  3.000
 3VH  C12  C13  C14  112.75  3.000
 3VH  H7   C12  C11  107.93  3.000
 3VH  H7   C12  N4   104.94  3.000
 3VH  C11  C12  N4   110.84  3.000
 3VH  H7   C12  C13  107.50  3.000
 3VH  C11  C12  C13  111.23  3.000
 3VH  N4   C12  C13  113.99  3.000
 3VH  H8   N4   C12  115.71  3.000
 3VH  H8   N4   C32  117.44  3.000
 3VH  C12  N4   C32  126.38  3.000
 3VH  N5   C11  O4   121.42  3.000
 3VH  N5   C11  C12  117.05  3.000
 3VH  O4   C11  C12  121.53  3.000
 3VH  C35  N5   C30  112.53  3.000
 3VH  C35  N5   C11  119.24  3.000
 3VH  C30  N5   C11  128.13  3.000
 3VH  H13  C30  H12  108.18  3.000
 3VH  H13  C30  C29  110.08  3.000
 3VH  H12  C30  C29  112.69  3.000
 3VH  H13  C30  N5   111.32  3.000
 3VH  H12  C30  N5   111.67  3.000
 3VH  C29  C30  N5   102.88  3.000
 3VH  H15  C29  H14  108.18  3.000
 3VH  H15  C29  C34  112.92  3.000
 3VH  H14  C29  C34  111.03  3.000
 3VH  H15  C29  C30  112.12  3.000
 3VH  H14  C29  C30  110.47  3.000
 3VH  C34  C29  C30  102.07  3.000
 3VH  H17  C34  H16  107.75  3.000
 3VH  H17  C34  C35  110.09  3.000
 3VH  H16  C34  C35  111.62  3.000
 3VH  H17  C34  C29  109.80  3.000
 3VH  H16  C34  C29  114.24  3.000
 3VH  C35  C34  C29  103.29  3.000
 3VH  C26  C35  C31  111.65  3.000
 3VH  C31  C35  C34  108.62  3.000
 3VH  C26  C35  C34  110.80  3.000
 3VH  C34  C35  N5   102.68  3.000
 3VH  C31  C35  N5   110.57  3.000
 3VH  C26  C35  N5   112.12  3.000
 3VH  N3   C31  O3   122.88  3.000
 3VH  N3   C31  C35  115.07  3.000
 3VH  O3   C31  C35  121.99  3.000
 3VH  C10  N3   C27  112.09  3.000
 3VH  C10  N3   C31  121.31  3.000
 3VH  C27  N3   C31  126.58  3.000
 3VH  H18  C26  C28  121.25  3.000
 3VH  H18  C26  C35  117.48  3.000
 3VH  C28  C26  C35  121.15  3.000
 3VH  H19  C28  C27  117.75  3.000
 3VH  H19  C28  C26  121.63  3.000
 3VH  C27  C28  C26  120.59  3.000
 3VH  H20  C27  C24  108.40  3.000
 3VH  H20  C27  C28  108.84  3.000
 3VH  C24  C27  C28  116.77  3.000
 3VH  H20  C27  N3   109.52  3.000
 3VH  C24  C27  N3   101.54  3.000
 3VH  C28  C27  N3   111.47  3.000
 3VH  H22  C24  H21  108.43  3.000
 3VH  H22  C24  C9   112.86  3.000
 3VH  H21  C24  C9   110.95  3.000
 3VH  H22  C24  C27  112.47  3.000
 3VH  H21  C24  C27  109.81  3.000
 3VH  C9   C24  C27  102.23  3.000
 3VH  H24  C9   H23  107.48  3.000
 3VH  H24  C9   C10  110.14  3.000
 3VH  H23  C9   C10  111.68  3.000
 3VH  H24  C9   C24  110.14  3.000
 3VH  H23  C9   C24  113.44  3.000
 3VH  C10  C9   C24  103.95  3.000
 3VH  H25  C10  C20  110.98  3.000
 3VH  H25  C10  C9   110.83  3.000
 3VH  C20  C10  C9   110.43  3.000
 3VH  H25  C10  N3   109.69  3.000
 3VH  C20  C10  N3   110.80  3.000
 3VH  C9   C10  N3   103.90  3.000
 3VH  N2   C20  O6   122.14  3.000
 3VH  O6   C20  C10  121.54  3.000
 3VH  N2   C20  C10  116.23  3.000
 3VH  C21  N2   C22  112.07  3.000
 3VH  C21  N2   C20  119.88  3.000
 3VH  C22  N2   C20  127.87  3.000
 3VH  H27  C22  H26  108.01  3.000
 3VH  H27  C22  C23  110.90  3.000
 3VH  H26  C22  C23  112.34  3.000
 3VH  H27  C22  N2   111.16  3.000
 3VH  H26  C22  N2   111.63  3.000
 3VH  C23  C22  N2   102.80  3.000
 3VH  H29  C23  H28  108.21  3.000
 3VH  H29  C23  C8   112.76  3.000
 3VH  H28  C23  C8   110.74  3.000
 3VH  H29  C23  C22  112.23  3.000
 3VH  H28  C23  C22  110.47  3.000
 3VH  C8   C23  C22  102.39  3.000
 3VH  H30  C8   C7   108.43  3.000
 3VH  H30  C8   C21  108.43  3.000
 3VH  C7   C8   C21  112.52  3.000
 3VH  H30  C8   C23  107.70  3.000
 3VH  C7   C8   C23  116.74  3.000
 3VH  C21  C8   C23  102.63  3.000
 3VH  H31  C21  C25  110.92  3.000
 3VH  H31  C21  C8   110.13  3.000
 3VH  C25  C21  C8   107.15  3.000
 3VH  H31  C21  N2   110.21  3.000
 3VH  C25  C21  N2   113.91  3.000
 3VH  C8   C21  N2   104.24  3.000
 3VH  N1   C25  O7   123.17  3.000
 3VH  N1   C25  C21  113.69  3.000
 3VH  O7   C25  C21  122.94  3.000
 3VH  H32  C7   C6   118.11  3.000
 3VH  H32  C7   C8   116.54  3.000
 3VH  C6   C7   C8   125.34  3.000
 3VH  H33  C6   C5   113.99  3.000
 3VH  H33  C6   C7   118.01  3.000
 3VH  C5   C6   C7   127.98  3.000
 3VH  H34  C5   N1   109.87  3.000
 3VH  H34  C5   C4   109.47  3.000
 3VH  N1   C5   C4   100.95  3.000
 3VH  H34  C5   C6   108.03  3.000
 3VH  C4   C5   C6   111.16  3.000
 3VH  N1   C5   C6   117.10  3.000
 3VH  H35  C4   C3   126.64  3.000
 3VH  H35  C4   C5   121.54  3.000
 3VH  C3   C4   C5   111.81  3.000
 3VH  H36  C3   C2   122.31  3.000
 3VH  H36  C3   C4   125.96  3.000
 3VH  C2   C3   C4   111.72  3.000
 3VH  H37  C2   C1   108.83  3.000
 3VH  H37  C2   N1   110.98  3.000
 3VH  C1   C2   N1   113.93  3.000
 3VH  H37  C2   C3   111.42  3.000
 3VH  C1   C2   C3   109.92  3.000
 3VH  N1   C2   C3   101.64  3.000
 3VH  C2   N1   C5   113.34  3.000
 3VH  C2   N1   C25  120.07  3.000
 3VH  C5   N1   C25  126.16  3.000
 3VH  O1   C1   O2   128.24  3.000
 3VH  O2   C1   C2   114.15  3.000
 3VH  O1   C1   C2   117.55  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
 3VH  CONST_01  C17  C18  C19  C15     0.00   0.0  0
 3VH  CONST_02  C17  C16  C14  C15     0.00   0.0  0
 3VH  CONST_03  C16  C17  C18  C19     0.00   0.0  0
 3VH  CONST_04  C16  C14  C15  C19     0.00   0.0  0
 3VH  CONST_05  C14  C16  C17  C18     0.00   0.0  0
 3VH  CONST_06  C14  C15  C19  C18     0.00   0.0  0
 3VH  CONST_07  C27  N3   C31  C35     0.00   0.0  0
 3VH  CONST_08  C10  N3   C31  C35   180.00   0.0  0
 3VH  CONST_09  C18  C19  C15  CL    180.00   0.0  0
 3VH  CONST_10  C16  C14  C15  CL    180.00   0.0  0
 3VH  CONST_11  C13  C14  C15  C19   180.00   0.0  0
 3VH  CONST_12  C13  C14  C16  C17   180.00   0.0  0
 3VH  CONST_13  C22  N2   C20  C10     0.00   0.0  0
 3VH  CONST_14  C21  N2   C20  C10   180.00   0.0  0
 3VH  CONST_15  C27  N3   C31  O3    180.00   0.0  0
 3VH  CONST_16  C10  N3   C31  O3      0.00   0.0  0
 3VH  CONST_17  H2   C18  C19  C15   180.00   0.0  0
 3VH  CONST_18  H4   C16  C14  C15   180.00   0.0  0
 3VH  CONST_19  H3   C17  C18  C19   180.00   0.0  0
 3VH  CONST_20  H4   C16  C17  C18   180.00   0.0  0
 3VH  CONST_21  H1   C19  C18  C17   180.00   0.0  0
 3VH  CONST_22  H2   C18  C17  C16   180.00   0.0  0
 3VH  CONST_23  H3   C17  C16  C14   180.00   0.0  0
 3VH  CONST_24  H1   C19  C15  C14   180.00   0.0  0
 3VH  CONST_25  C30  N5   C11  C12     0.00   0.0  0
 3VH  CONST_26  C35  N5   C11  C12   180.00   0.0  0
 3VH  CONST_27  C30  N5   C11  O4    180.00   0.0  0
 3VH  CONST_28  C35  N5   C11  O4      0.00   0.0  0
 3VH  CONST_29  C22  N2   C20  O6    180.00   0.0  0
 3VH  CONST_30  C21  N2   C20  O6      0.00   0.0  0
 3VH  CONST_31  C12  N4   C32  O5      0.00   0.0  0
 3VH  CONST_32  C12  N4   C32  C33   180.00   0.0  0
 3VH  CONST_33  H8   N4   C32  O5    180.00   0.0  0
 3VH  CONST_34  H8   N4   C32  C33     0.00   0.0  0
 3VH  Var_01    C34  C29  C30  N5    -36.54  30.0  1
 3VH  Var_02    C35  C34  C29  C30    40.11  30.0  1
 3VH  Var_03    C35  N5   C30  C29    19.82  30.0  1
 3VH  Var_04    C27  C28  C26  C35     3.05  30.0  1
 3VH  Var_05    C10  C9   C24  C27    35.95  30.0  1
 3VH  Var_06    C8   C23  C22  N2    -35.68  30.0  1
 3VH  Var_07    C21  N2   C22  C23    19.08  30.0  1
 3VH  Var_08    C2   C3   C4   C5     -0.97  30.0  1
 3VH  Var_09    C29  C30  N5   C11  -156.52  30.0  1
 3VH  Var_10    C23  C22  N2   C20  -155.94  30.0  1
 3VH  Var_11    H14  C29  C30  N5     81.59  30.0  1
 3VH  Var_12    H15  C29  C30  N5   -157.66  30.0  1
 3VH  Var_13    H16  C34  C29  C30   161.54  30.0  1
 3VH  Var_14    H17  C34  C29  C30   -77.30  30.0  1
 3VH  Var_15    H12  C30  C29  C34  -156.96  30.0  1
 3VH  Var_16    H13  C30  C29  C34    82.19  30.0  1
 3VH  Var_17    H12  C30  N5   C35   140.93  30.0  1
 3VH  Var_18    H13  C30  N5   C35   -98.04  30.0  1
 3VH  Var_19    H19  C28  C26  C35  -175.05  30.0  1
 3VH  Var_20    H14  C29  C34  C35   -77.63  30.0  1
 3VH  Var_21    H15  C29  C34  C35   160.67  30.0  1
 3VH  Var_22    H18  C26  C28  C27   179.01  30.0  1
 3VH  Var_23    H23  C9   C24  C27   157.45  30.0  1
 3VH  Var_24    H24  C9   C24  C27   -82.03  30.0  1
 3VH  Var_25    H21  C24  C9   C10   -81.07  30.0  1
 3VH  Var_26    H22  C24  C9   C10   157.00  30.0  1
 3VH  Var_27    H28  C23  C22  N2     82.29  30.0  1
 3VH  Var_28    H29  C23  C22  N2   -156.86  30.0  1
 3VH  Var_29    H26  C22  C23  C8   -155.82  30.0  1
 3VH  Var_30    H27  C22  C23  C8     83.20  30.0  1
 3VH  Var_31    H26  C22  N2   C21   139.71  30.0  1
 3VH  Var_32    H27  C22  N2   C21   -99.62  30.0  1
 3VH  Var_33    H36  C3   C4   C5   -179.74  30.0  1
 3VH  Var_34    H35  C4   C3   C2    178.59  30.0  1
 3VH  Var_35    C12  C13  C14  C15   -76.26  30.0  2
 3VH  Var_36    C12  C13  C14  C16   103.98  30.0  2
 3VH  Var_37    H5   C13  C14  C15    44.90  30.0  2
 3VH  Var_38    H6   C13  C14  C15   161.29  30.0  2
 3VH  Var_39    H5   C13  C14  C16  -134.86  30.0  2
 3VH  Var_40    H6   C13  C14  C16   -18.47  30.0  2
 3VH  Var_41    H12  C30  N5   C11   -35.41  30.0  1
 3VH  Var_42    H13  C30  N5   C11    85.62  30.0  1
 3VH  Var_43    H26  C22  N2   C20   -35.32  30.0  1
 3VH  Var_44    H27  C22  N2   C20    85.35  30.0  1
 3VH  Var_45    H9   C33  C32  O5     51.35  30.0  3
 3VH  Var_46    H10  C33  C32  O5    173.20  30.0  3
 3VH  Var_47    H11  C33  C32  O5    -65.79  30.0  3
 3VH  Var_48    H9   C33  C32  N4   -127.84  30.0  3
 3VH  Var_49    H10  C33  C32  N4     -5.99  30.0  3
 3VH  Var_50    H11  C33  C32  N4    115.02  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
 3VH  chir_01  C12  N4   C13  C11  negativ
 3VH  chir_02  C35  C26  C31  C34  negativ
 3VH  chir_03  C27  N3   C28  C24  positiv
 3VH  chir_04  C10  N3   C9   C20  negativ
 3VH  chir_05  C8   C7   C21  C23  positiv
 3VH  chir_06  C21  N2   C25  C8   positiv
 3VH  chir_07  C5   N1   C6   C4   negativ
 3VH  chir_08  C2   N1   C1   C3   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
 3VH  plan-1  C2   0.020
 3VH  plan-1  C1   0.020
 3VH  plan-1  O2   0.020
 3VH  plan-1  O1   0.020
 3VH  plan-2  C15  0.020
 3VH  plan-2  C19  0.020
 3VH  plan-2  C18  0.020
 3VH  plan-2  C17  0.020
 3VH  plan-2  C16  0.020
 3VH  plan-2  C14  0.020
 3VH  plan-2  C13  0.020
 3VH  plan-2  H3   0.020
 3VH  plan-2  H4   0.020
 3VH  plan-2  H1   0.020
 3VH  plan-2  CL   0.020
 3VH  plan-2  H2   0.020
 3VH  plan-3  C12  0.020
 3VH  plan-3  C11  0.020
 3VH  plan-3  O4   0.020
 3VH  plan-3  N5   0.020
 3VH  plan-3  C30  0.020
 3VH  plan-3  C35  0.020
 3VH  plan-4  C10  0.020
 3VH  plan-4  C20  0.020
 3VH  plan-4  O6   0.020
 3VH  plan-4  N2   0.020
 3VH  plan-4  C22  0.020
 3VH  plan-4  C21  0.020
 3VH  plan-5  C21  0.020
 3VH  plan-5  C25  0.020
 3VH  plan-5  O7   0.020
 3VH  plan-5  C5   0.020
 3VH  plan-5  C2   0.020
 3VH  plan-5  N1   0.020
 3VH  plan-6  C32  0.020
 3VH  plan-6  O5   0.020
 3VH  plan-6  C33  0.020
 3VH  plan-6  C12  0.020
 3VH  plan-6  N4   0.020
 3VH  plan-6  H8   0.020
 3VH  plan-7  C35  0.020
 3VH  plan-7  C31  0.020
 3VH  plan-7  O3   0.020
 3VH  plan-7  N3   0.020
 3VH  plan-7  C27  0.020
 3VH  plan-7  C10  0.020

