# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 18:05:38 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: "(10~{S},14~{S},17~{R})-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[C@H](NC1=O)C(N)=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
 ODB  ODB  "(10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide"  peptide  93  47  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_ODB
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
 ODB  O2   O  O     0  -0.467  -0.5299  -0.5150   1.4543
 ODB  C8   C  CR15  0  -0.085   0.7140  -2.4385   3.0130
 ODB  C7   C  CH2   0  -0.559   2.0920  -2.3237   2.3483
 ODB  C6   C  C     0   0.587   2.4287  -0.9351   1.8582
 ODB  N1   N  NH2   0  -0.840   9.7971  -2.5788  -1.1684
 ODB  C5   C  CH1   0  -0.244   3.2734   0.3657  -0.0586
 ODB  C4   C  CH2   0  -0.442   4.2952   0.0304  -1.1348
 ODB  C3   C  CH2   0  -0.458   5.5139  -0.6885  -0.5689
 ODB  C2   C  CH2   0  -0.227   6.5756  -0.9195  -1.6326
 ODB  O1   O  O     0  -0.509   2.4574   0.0239   2.6212
 ODB  S1   S  S2    0  -0.015  -2.2188   3.3927   1.2191
 ODB  C1   C  C     0   0.553   8.7282  -2.0528  -1.8631
 ODB  C10  C  CH2   0  -0.490   0.2254  -4.7798   2.9313
 ODB  C11  C  CH2   0  -0.282  -0.7557  -4.0845   1.9927
 ODB  C12  C  C     0   0.541  -0.9190  -1.6697   1.3503
 ODB  C13  C  CH2   0  -0.408  -2.0410  -2.0516   0.3934
 ODB  C15  C  CR6   0   0.121  -3.1821  -0.9498  -2.1937
 ODB  C16  C  CR16  0  -0.310  -2.7411  -1.9555  -3.0439
 ODB  C17  C  CR16  0  -0.260  -2.0808  -1.6581  -4.2304
 ODB  C18  C  CR16  0  -0.252  -1.8589  -0.3339  -4.5692
 ODB  C19  C  CR16  0  -0.297  -2.3037   0.6840  -3.7323
 ODB  C20  C  CR6   0   0.030  -2.9672   0.3910  -2.5481
 ODB  C21  C  CH2   0  -0.226  -3.4795   1.4610  -1.6302
 ODB  C22  C  CH2   0  -0.399  -3.8637  -0.9375   1.4848
 ODB  C23  C  CR6   0   0.083  -4.7721   0.2703   1.5012
 ODB  C24  C  CR16  0  -0.293  -6.1420   0.0817   1.3423
 ODB  C25  C  CR16  0  -0.258  -7.0288   1.1491   1.3396
 ODB  C26  C  CR16  0  -0.249  -6.5424   2.4352   1.5084
 ODB  C27  C  CR16  0  -0.291  -5.1802   2.6380   1.6814
 ODB  C28  C  CR6   0   0.087  -4.2823   1.5744   1.6745
 ODB  C29  C  CH2   0  -0.688  -2.8153   1.8035   1.9025
 ODB  C30  C  CH2   0  -0.623  -0.4396   3.0535   1.3257
 ODB  C31  C  CH1   0  -0.126   0.1677   2.5028   0.0294
 ODB  C32  C  C     0   0.510   0.4714   3.6696  -0.9190
 ODB  C33  C  C     0   0.604   2.1034   1.1928  -0.5999
 ODB  C9   C  CH2   0  -0.468   0.6101  -3.6744   3.9060
 ODB  N2   N  N     0  -0.720   8.6054  -2.0391  -3.1405
 ODB  N3   N  NH1   0  -0.649   7.7108  -1.6081  -1.0636
 ODB  N4   N  NH1   0  -0.628   2.7707  -0.8441   0.5622
 ODB  N5   N  NR5   0  -0.468  -0.3541  -2.6757   2.0417
 ODB  N6   N  NT    0  -0.397  -3.0611  -1.0339   0.2684
 ODB  N7   N  NH2   0  -0.819  -0.4178   3.8620  -1.8940
 ODB  N8   N  NH1   0  -0.653   1.3977   1.8251   0.3482
 ODB  O3   O  OH1   0  -0.667  -3.1516   2.7533  -2.0844
 ODB  O4   O  O     0  -0.494   1.4438   4.3851  -0.7324
 ODB  O5   O  O     0  -0.483   1.8304   1.2650  -1.7873
 ODB  H1   H  HCR5  0   0.268   0.5117  -1.5264   3.5761
 ODB  H2   H  HCH2  0   0.276   2.8542  -2.5598   3.0964
 ODB  H3   H  HCH2  0   0.262   2.1921  -3.0665   1.5544
 ODB  H4   H  HNH2  0   0.385  10.6638  -2.6175  -1.6795
 ODB  H5   H  HNH2  0   0.381   9.9330  -2.2649  -0.2201
 ODB  H6   H  HCH1  0   0.277   3.7661   0.9525   0.7216
 ODB  H7   H  HCH2  0   0.237   3.8305  -0.5742  -1.9189
 ODB  H8   H  HCH2  0   0.248   4.6101   0.9626  -1.6096
 ODB  H9   H  HCH2  0   0.226   5.9361  -0.0931   0.2480
 ODB  H10  H  HCH2  0   0.232   5.2239  -1.6506  -0.1396
 ODB  H11  H  HCH2  0   0.228   6.1668  -1.5299  -2.4394
 ODB  H12  H  HCH2  0   0.209   6.8658   0.0388  -2.0826
 ODB  H13  H  HCH2  0   0.259  -0.2282  -5.6430   3.4161
 ODB  H14  H  HCH2  0   0.245   1.1010  -5.1335   2.3844
 ODB  H15  H  HCH2  0   0.257  -0.7078  -4.4819   0.9785
 ODB  H16  H  HCH2  0   0.247  -1.7803  -4.2053   2.3541
 ODB  H17  H  HCH2  0   0.292  -1.5638  -2.1973  -0.5813
 ODB  H18  H  HCH2  0   0.235  -2.4814  -3.0235   0.6574
 ODB  H19  H  HCH2  0   0.265  -4.8010  -0.7090  -0.8270
 ODB  H20  H  HCH2  0   0.237  -4.2127  -2.3508  -0.9396
 ODB  H21  H  HCR6  0   0.250  -2.9167  -2.9900  -2.7709
 ODB  H22  H  HCR6  0   0.251  -1.7444  -2.4559  -4.8799
 ODB  H23  H  HCR6  0   0.251  -1.3438  -0.0846  -5.4881
 ODB  H24  H  HCR6  0   0.246  -2.1291   1.7123  -4.0189
 ODB  H25  H  HCH2  0   0.225  -4.5691   1.3591  -1.5268
 ODB  H26  H  HCH2  0   0.252  -3.0613   1.2785  -0.6389
 ODB  H27  H  HCH2  0   0.266  -3.1872  -0.8947   2.3421
 ODB  H28  H  HCH2  0   0.236  -4.4771  -1.8410   1.6303
 ODB  H29  H  HCR6  0   0.254  -6.5199  -0.9260   1.2122
 ODB  H30  H  HCR6  0   0.255  -8.0887   0.9748   1.2087
 ODB  H31  H  HCR6  0   0.257  -7.2181   3.2805   1.5120
 ODB  H32  H  HCR6  0   0.248  -4.8179   3.6485   1.8310
 ODB  H33  H  HCH2  0   0.335  -2.2264   1.0125   1.4441
 ODB  H34  H  HCH2  0   0.295  -2.5956   1.8025   2.9741
 ODB  H35  H  HCH2  0   0.302   0.0677   3.9694   1.6302
 ODB  H36  H  HCH2  0   0.297  -0.3038   2.3291   2.1304
 ODB  H37  H  HCH1  0   0.277  -0.5344   1.7998  -0.4318
 ODB  H38  H  HCH2  0   0.252   1.5334  -3.8749   4.4482
 ODB  H39  H  HCH2  0   0.251  -0.1842  -3.5266   4.6411
 ODB  H40  H  H     0   0.314   9.4157  -2.4619  -3.5788
 ODB  H42  H  HNH1  0   0.378   7.9706  -1.3064  -0.1373
 ODB  H43  H  HNH1  0   0.403   2.6574  -1.6540  -0.0268
 ODB  H45  H  HNH2  0   0.412  -1.2273   3.2688  -2.0214
 ODB  H46  H  HNH2  0   0.395  -0.3208   4.6526  -2.5106
 ODB  H47  H  HNH1  0   0.407   1.6044   1.6105   1.3141
 ODB  H48  H  HOH1  0   0.457  -3.2651   3.3452  -1.3300
 ODB  C14  C  CH2   0  -0.405  -3.8857  -1.2994  -0.9076

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
 ODB  O4   C32  double    1.222  0.020  1.222
 ODB  O1   C6   double    1.226  0.020  1.226
 ODB  C2   N3   single    1.444  0.020  1.444
 ODB  C2   C3   single    1.520  0.020  1.520
 ODB  C10  C9   single    1.523  0.020  1.523
 ODB  C10  C11  single    1.525  0.020  1.525
 ODB  C4   C3   single    1.524  0.020  1.524
 ODB  C4   C5   single    1.521  0.020  1.521
 ODB  N7   C32  single    1.334  0.020  1.334
 ODB  C32  C31  single    1.534  0.020  1.534
 ODB  C9   C8   single    1.528  0.020  1.528
 ODB  C6   C7   single    1.511  0.020  1.511
 ODB  C6   N4   single    1.343  0.020  1.343
 ODB  O5   C33  double    1.221  0.020  1.221
 ODB  C11  N5   single    1.466  0.020  1.466
 ODB  N3   C1   single    1.368  0.020  1.368
 ODB  N2   C1   double    1.283  0.020  1.283
 ODB  C33  C5   single    1.532  0.020  1.532
 ODB  C33  N8   single    1.340  0.020  1.340
 ODB  C5   N4   single    1.450  0.020  1.450
 ODB  C1   N1   single    1.379  0.020  1.379
 ODB  C7   C8   single    1.534  0.020  1.534
 ODB  C8   N5   single    1.463  0.020  1.463
 ODB  C31  N8   single    1.440  0.020  1.440
 ODB  C31  C30  single    1.534  0.020  1.534
 ODB  N5   C12  single    1.345  0.020  1.345
 ODB  C30  S1   single    1.814  0.020  1.814
 ODB  C12  O2   double    1.223  0.020  1.223
 ODB  C12  C13  single    1.523  0.020  1.523
 ODB  S1   C29  single    1.830  0.020  1.830
 ODB  C13  N6   single    1.446  0.020  1.446
 ODB  C29  C28  single    1.502  0.020  1.502
 ODB  C22  N6   single    1.461  0.020  1.461
 ODB  C22  C23  single    1.511  0.020  1.511
 ODB  N6   C14  single    1.461  0.020  1.461
 ODB  O3   C21  single    1.408  0.020  1.408
 ODB  C28  C23  aromatic  1.404  0.020  1.404
 ODB  C28  C27  single    1.392  0.020  1.392
 ODB  C23  C24  single    1.392  0.020  1.392
 ODB  C14  C15  single    1.507  0.020  1.507
 ODB  C15  C16  aromatic  1.389  0.020  1.389
 ODB  C15  C20  aromatic  1.403  0.020  1.403
 ODB  C16  C17  aromatic  1.390  0.020  1.390
 ODB  C21  C20  single    1.500  0.020  1.500
 ODB  C20  C19  aromatic  1.389  0.020  1.389
 ODB  C27  C26  aromatic  1.388  0.020  1.388
 ODB  C17  C18  aromatic  1.385  0.020  1.385
 ODB  C19  C18  aromatic  1.391  0.020  1.391
 ODB  C24  C25  aromatic  1.388  0.020  1.388
 ODB  C26  C25  aromatic  1.385  0.020  1.385
 ODB  C8   H1   single    0.970  0.020  1.090
 ODB  C7   H2   single    0.970  0.020  1.090
 ODB  C7   H3   single    0.970  0.020  1.090
 ODB  N1   H4   single    0.890  0.020  1.040
 ODB  N1   H5   single    0.890  0.020  1.040
 ODB  C5   H6   single    0.970  0.020  1.090
 ODB  C4   H7   single    0.970  0.020  1.090
 ODB  C4   H8   single    0.970  0.020  1.090
 ODB  C3   H9   single    0.970  0.020  1.090
 ODB  C3   H10  single    0.970  0.020  1.090
 ODB  C2   H11  single    0.970  0.020  1.090
 ODB  C2   H12  single    0.970  0.020  1.090
 ODB  C10  H13  single    0.970  0.020  1.090
 ODB  C10  H14  single    0.970  0.020  1.090
 ODB  C11  H15  single    0.970  0.020  1.090
 ODB  C11  H16  single    0.970  0.020  1.090
 ODB  C13  H17  single    0.970  0.020  1.090
 ODB  C13  H18  single    0.970  0.020  1.090
 ODB  C14  H19  single    0.970  0.020  1.090
 ODB  C14  H20  single    0.970  0.020  1.090
 ODB  C16  H21  single    0.930  0.020  1.080
 ODB  C17  H22  single    0.930  0.020  1.080
 ODB  C18  H23  single    0.930  0.020  1.080
 ODB  C19  H24  single    0.930  0.020  1.080
 ODB  C21  H25  single    0.970  0.020  1.090
 ODB  C21  H26  single    0.970  0.020  1.090
 ODB  C22  H27  single    0.970  0.020  1.090
 ODB  C22  H28  single    0.970  0.020  1.090
 ODB  C24  H29  single    0.930  0.020  1.080
 ODB  C25  H30  single    0.930  0.020  1.080
 ODB  C26  H31  single    0.930  0.020  1.080
 ODB  C27  H32  single    0.930  0.020  1.080
 ODB  C29  H33  single    0.970  0.020  1.090
 ODB  C29  H34  single    0.970  0.020  1.090
 ODB  C30  H35  single    0.970  0.020  1.090
 ODB  C30  H36  single    0.970  0.020  1.090
 ODB  C31  H37  single    0.970  0.020  1.090
 ODB  C9   H38  single    0.970  0.020  1.090
 ODB  C9   H39  single    0.970  0.020  1.090
 ODB  N2   H40  single    0.890  0.020  1.040
 ODB  N3   H42  single    0.890  0.020  1.040
 ODB  N4   H43  single    0.860  0.020  1.020
 ODB  N7   H45  single    0.860  0.020  1.020
 ODB  N7   H46  single    0.860  0.020  1.020
 ODB  N8   H47  single    0.860  0.020  1.020
 ODB  O3   H48  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
 ODB  H1   C8   N5   110.05  3.000
 ODB  H1   C8   C9   111.22  3.000
 ODB  N5   C8   C9   101.95  3.000
 ODB  H1   C8   C7   109.13  3.000
 ODB  N5   C8   C7   112.35  3.000
 ODB  C9   C8   C7   112.01  3.000
 ODB  H3   C7   H2   106.65  3.000
 ODB  H3   C7   C6   111.66  3.000
 ODB  H2   C7   C6   105.37  3.000
 ODB  H3   C7   C8   110.27  3.000
 ODB  H2   C7   C8   108.26  3.000
 ODB  C6   C7   C8   114.18  3.000
 ODB  N4   C6   O1   122.79  3.000
 ODB  N4   C6   C7   115.60  3.000
 ODB  O1   C6   C7   121.49  3.000
 ODB  H5   N1   H4   111.92  3.000
 ODB  H5   N1   C1   117.36  3.000
 ODB  H4   N1   C1   115.22  3.000
 ODB  H6   C5   N4   107.37  3.000
 ODB  H6   C5   C33  107.85  3.000
 ODB  N4   C5   C33  109.70  3.000
 ODB  H6   C5   C4   108.68  3.000
 ODB  N4   C5   C4   110.61  3.000
 ODB  C33  C5   C4   112.46  3.000
 ODB  H8   C4   H7   106.41  3.000
 ODB  H8   C4   C3   109.47  3.000
 ODB  H7   C4   C3   110.19  3.000
 ODB  H8   C4   C5   108.24  3.000
 ODB  H7   C4   C5   110.10  3.000
 ODB  C3   C4   C5   112.24  3.000
 ODB  H10  C3   H9   106.73  3.000
 ODB  H10  C3   C2   109.05  3.000
 ODB  H9   C3   C2   109.58  3.000
 ODB  H10  C3   C4   110.42  3.000
 ODB  H9   C3   C4   109.19  3.000
 ODB  C2   C3   C4   111.74  3.000
 ODB  H12  C2   H11  106.52  3.000
 ODB  H12  C2   N3   111.71  3.000
 ODB  H11  C2   N3   108.61  3.000
 ODB  H12  C2   C3   109.80  3.000
 ODB  H11  C2   C3   109.91  3.000
 ODB  N3   C2   C3   110.22  3.000
 ODB  C30  S1   C29   97.78  3.000
 ODB  N3   C1   N2   120.46  3.000
 ODB  N2   C1   N1   125.43  3.000
 ODB  N3   C1   N1   113.95  3.000
 ODB  H14  C10  H13  107.48  3.000
 ODB  H14  C10  C9   110.69  3.000
 ODB  H13  C10  C9   113.30  3.000
 ODB  H14  C10  C11  110.82  3.000
 ODB  H13  C10  C11  111.55  3.000
 ODB  C9   C10  C11  103.02  3.000
 ODB  H16  C11  H15  107.96  3.000
 ODB  H16  C11  N5   110.61  3.000
 ODB  H15  C11  N5   111.68  3.000
 ODB  H16  C11  C10  110.43  3.000
 ODB  H15  C11  C10  112.20  3.000
 ODB  N5   C11  C10  103.97  3.000
 ODB  N5   C12  C13  116.41  3.000
 ODB  C13  C12  O2   121.63  3.000
 ODB  N5   C12  O2   121.93  3.000
 ODB  H18  C13  H17  105.71  3.000
 ODB  H18  C13  N6   111.12  3.000
 ODB  H17  C13  N6   108.91  3.000
 ODB  H18  C13  C12  111.47  3.000
 ODB  H17  C13  C12  105.76  3.000
 ODB  N6   C13  C12  113.41  3.000
 ODB  C20  C15  C16  119.25  3.000
 ODB  C20  C15  C14  120.58  3.000
 ODB  C16  C15  C14  120.17  3.000
 ODB  H21  C16  C17  119.73  3.000
 ODB  H21  C16  C15  119.04  3.000
 ODB  C17  C16  C15  121.22  3.000
 ODB  H22  C17  C18  120.54  3.000
 ODB  H22  C17  C16  120.14  3.000
 ODB  C18  C17  C16  119.32  3.000
 ODB  H23  C18  C19  119.63  3.000
 ODB  H23  C18  C17  120.28  3.000
 ODB  C19  C18  C17  120.09  3.000
 ODB  H24  C19  C20  120.24  3.000
 ODB  H24  C19  C18  118.99  3.000
 ODB  C20  C19  C18  120.76  3.000
 ODB  C21  C20  C19  122.31  3.000
 ODB  C19  C20  C15  119.35  3.000
 ODB  C21  C20  C15  118.34  3.000
 ODB  H26  C21  H25  106.19  3.000
 ODB  H26  C21  O3   110.92  3.000
 ODB  H25  C21  O3   110.25  3.000
 ODB  H26  C21  C20  107.81  3.000
 ODB  H25  C21  C20  109.27  3.000
 ODB  O3   C21  C20  112.19  3.000
 ODB  H28  C22  H27  105.86  3.000
 ODB  H28  C22  N6   111.21  3.000
 ODB  H27  C22  N6   108.41  3.000
 ODB  H28  C22  C23  108.62  3.000
 ODB  H27  C22  C23  109.40  3.000
 ODB  N6   C22  C23  113.08  3.000
 ODB  C28  C23  C24  118.91  3.000
 ODB  C24  C23  C22  118.82  3.000
 ODB  C28  C23  C22  122.27  3.000
 ODB  H29  C24  C25  119.47  3.000
 ODB  H29  C24  C23  118.87  3.000
 ODB  C25  C24  C23  121.66  3.000
 ODB  H30  C25  C26  120.54  3.000
 ODB  H30  C25  C24  120.15  3.000
 ODB  C26  C25  C24  119.31  3.000
 ODB  H31  C26  C27  119.88  3.000
 ODB  H31  C26  C25  120.42  3.000
 ODB  C27  C26  C25  119.69  3.000
 ODB  H32  C27  C28  119.83  3.000
 ODB  H32  C27  C26  118.79  3.000
 ODB  C28  C27  C26  121.38  3.000
 ODB  C29  C28  C27  120.84  3.000
 ODB  C27  C28  C23  119.04  3.000
 ODB  C29  C28  C23  120.08  3.000
 ODB  H34  C29  H33  107.67  3.000
 ODB  H34  C29  C28  110.16  3.000
 ODB  H33  C29  C28  110.72  3.000
 ODB  H34  C29  S1   107.53  3.000
 ODB  H33  C29  S1   107.32  3.000
 ODB  C28  C29  S1   113.22  3.000
 ODB  H36  C30  H35  107.08  3.000
 ODB  H36  C30  C31  109.61  3.000
 ODB  H35  C30  C31  110.70  3.000
 ODB  H36  C30  S1   106.83  3.000
 ODB  H35  C30  S1   108.40  3.000
 ODB  C31  C30  S1   113.93  3.000
 ODB  H37  C31  N8   109.79  3.000
 ODB  H37  C31  C32  110.78  3.000
 ODB  N8   C31  C32  109.01  3.000
 ODB  H37  C31  C30  109.42  3.000
 ODB  N8   C31  C30  108.66  3.000
 ODB  C32  C31  C30  109.14  3.000
 ODB  O4   C32  N7   123.92  3.000
 ODB  N7   C32  C31  115.45  3.000
 ODB  O4   C32  C31  120.58  3.000
 ODB  O5   C33  N8   122.85  3.000
 ODB  N8   C33  C5   114.02  3.000
 ODB  O5   C33  C5   123.13  3.000
 ODB  H39  C9   H38  107.84  3.000
 ODB  H39  C9   C10  110.19  3.000
 ODB  H38  C9   C10  113.51  3.000
 ODB  H39  C9   C8   109.47  3.000
 ODB  H38  C9   C8   112.46  3.000
 ODB  C10  C9   C8   103.31  3.000
 ODB  H40  N2   C1   110.45  3.000
 ODB  H42  N3   C1   116.26  3.000
 ODB  H42  N3   C2   114.95  3.000
 ODB  C1   N3   C2   120.61  3.000
 ODB  H43  N4   C5   117.34  3.000
 ODB  H43  N4   C6   118.74  3.000
 ODB  C5   N4   C6   123.91  3.000
 ODB  C12  N5   C11  125.92  3.000
 ODB  C12  N5   C8   121.77  3.000
 ODB  C11  N5   C8   112.21  3.000
 ODB  C22  N6   C14  111.86  3.000
 ODB  C14  N6   C13  109.87  3.000
 ODB  C22  N6   C13  111.22  3.000
 ODB  H46  N7   H45  117.41  3.000
 ODB  H46  N7   C32  119.77  3.000
 ODB  H45  N7   C32  122.75  3.000
 ODB  H47  N8   C33  117.90  3.000
 ODB  H47  N8   C31  119.09  3.000
 ODB  C33  N8   C31  121.01  3.000
 ODB  H48  O3   C21  106.45  3.000
 ODB  H20  C14  H19  105.62  3.000
 ODB  H20  C14  N6   111.38  3.000
 ODB  H19  C14  N6   108.39  3.000
 ODB  H20  C14  C15  109.59  3.000
 ODB  H19  C14  C15  109.19  3.000
 ODB  N6   C14  C15  112.42  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
 ODB  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 ODB  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 ODB  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 ODB  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 ODB  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 ODB  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 ODB  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 ODB  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 ODB  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 ODB  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 ODB  CONST_11  C28  C23  C24  C25     0.00   0.0  0
 ODB  CONST_12  C28  C27  C26  C25     0.00   0.0  0
 ODB  CONST_13  C13  C12  N5   C8    180.00   0.0  0
 ODB  CONST_14  C5   N4   C6   C7    180.00   0.0  0
 ODB  CONST_15  C31  N8   C33  C5    180.00   0.0  0
 ODB  CONST_16  C13  C12  N5   C11     0.00   0.0  0
 ODB  CONST_17  C17  C16  C15  C14   180.00   0.0  0
 ODB  CONST_18  C19  C20  C15  C14   180.00   0.0  0
 ODB  CONST_19  C21  C20  C15  C16   180.00   0.0  0
 ODB  CONST_20  C21  C20  C19  C18   180.00   0.0  0
 ODB  CONST_21  C11  N5   C12  O2    180.00   0.0  0
 ODB  CONST_22  C8   N5   C12  O2      0.00   0.0  0
 ODB  CONST_23  O1   C6   N4   C5      0.00   0.0  0
 ODB  CONST_24  O5   C33  N8   C31     0.00   0.0  0
 ODB  CONST_25  H22  C17  C16  C15   180.00   0.0  0
 ODB  CONST_26  H24  C19  C20  C15   180.00   0.0  0
 ODB  CONST_27  H23  C18  C17  C16   180.00   0.0  0
 ODB  CONST_28  H21  C16  C17  C18   180.00   0.0  0
 ODB  CONST_29  H29  C24  C23  C22     0.00   0.0  0
 ODB  CONST_30  H32  C27  C28  C23   180.00   0.0  0
 ODB  CONST_31  H30  C25  C24  C23   180.00   0.0  0
 ODB  CONST_32  H31  C26  C25  C24   180.00   0.0  0
 ODB  CONST_33  H43  N4   C6   C7      0.00   0.0  0
 ODB  CONST_34  H47  N8   C33  C5      0.00   0.0  0
 ODB  CONST_35  H45  N7   C32  C31     0.00   0.0  0
 ODB  CONST_36  H46  N7   C32  C31   180.00   0.0  0
 ODB  CONST_37  C2   N3   C1   N1    180.00   0.0  0
 ODB  CONST_38  N2   C1   N3   C2      0.00   0.0  0
 ODB  CONST_40  H40  N2   C1   N1      0.00   0.0  0
 ODB  Var_01    C11  C10  C9   C8    -39.05  30.0  1
 ODB  Var_02    N4   C6   C7   C8   -125.24  30.0  1
 ODB  Var_03    C10  C11  N5   C8     -4.75  30.0  3
 ODB  Var_04    C23  C28  C29  S1    148.33  30.0  1
 ODB  Var_05    C22  N6   C13  C12   -70.97  30.0  1
 ODB  Var_06    C23  C22  N6   C13   169.56  30.0  1
 ODB  Var_07    N6   C22  C23  C24   107.91  30.0  1
 ODB  Var_08    C31  C30  S1   C29    94.94  30.0  1
 ODB  Var_09    N5   C11  C10  C9     26.99  30.0  1
 ODB  Var_10    N6   C13  C12  N5    147.11  30.0  1
 ODB  Var_11    C15  C14  N6   C13   -75.22  30.0  3
 ODB  Var_12    N6   C14  C15  C16   108.50  30.0  3
 ODB  Var_13    O3   C21  C20  C15   177.83  30.0  1
 ODB  Var_14    C2   C3   C4   C5   -175.47  30.0  3
 ODB  Var_15    N3   C2   C3   C4   -179.69  30.0  1
 ODB  Var_16    C1   N3   C2   C3    172.86  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
 ODB  chir_01  C8   C9  C7   N5   negativ
 ODB  chir_02  C5   N4  C4   C33  negativ
 ODB  chir_03  C31  N8  C32  C30  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
 ODB  plan-1  N1   0.020
 ODB  plan-1  C2   0.020
 ODB  plan-1  C1   0.020
 ODB  plan-1  N2   0.020
 ODB  plan-1  N3   0.020
 ODB  plan-1  H4   0.020
 ODB  plan-1  H5   0.020
 ODB  plan-1  H40  0.020
 ODB  plan-1  H42  0.020
 ODB  plan-2  C22  0.020
 ODB  plan-2  C23  0.020
 ODB  plan-2  C24  0.020
 ODB  plan-2  C25  0.020
 ODB  plan-2  C26  0.020
 ODB  plan-2  C27  0.020
 ODB  plan-2  C28  0.020
 ODB  plan-2  C29  0.020
 ODB  plan-2  H29  0.020
 ODB  plan-2  H30  0.020
 ODB  plan-2  H31  0.020
 ODB  plan-2  H32  0.020
 ODB  plan-3  C15  0.020
 ODB  plan-3  C16  0.020
 ODB  plan-3  C17  0.020
 ODB  plan-3  C18  0.020
 ODB  plan-3  C19  0.020
 ODB  plan-3  C20  0.020
 ODB  plan-3  C21  0.020
 ODB  plan-3  H21  0.020
 ODB  plan-3  H22  0.020
 ODB  plan-3  H23  0.020
 ODB  plan-3  H24  0.020
 ODB  plan-3  C14  0.020
 ODB  plan-4  O2   0.020
 ODB  plan-4  C8   0.020
 ODB  plan-4  C11  0.020
 ODB  plan-4  C12  0.020
 ODB  plan-4  C13  0.020
 ODB  plan-4  N5   0.020
 ODB  plan-5  C31  0.020
 ODB  plan-5  C32  0.020
 ODB  plan-5  N7   0.020
 ODB  plan-5  O4   0.020
 ODB  plan-5  H45  0.020
 ODB  plan-5  H46  0.020
 ODB  plan-6  C5   0.020
 ODB  plan-6  C31  0.020
 ODB  plan-6  C33  0.020
 ODB  plan-6  N8   0.020
 ODB  plan-6  O5   0.020
 ODB  plan-6  H47  0.020
 ODB  plan-7  C7   0.020
 ODB  plan-7  C6   0.020
 ODB  plan-7  C5   0.020
 ODB  plan-7  O1   0.020
 ODB  plan-7  N4   0.020
 ODB  plan-7  H43  0.020

