# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 14 08:21:15 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N
#
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
 H73  H73  5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine  ligand  82  47  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H73
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
 H73  C01   C  C      0   0.385   1.9981  21.2386  10.9148
 H73  C1    C  CR15   0   0.082   2.0941  16.5678  15.5112
 H73  C10   C  CH2    0  -0.608   2.3577  18.0040  15.0985
 H73  C11   C  CH1    0  -0.385   3.3219  17.9095  12.4059
 H73  C12   C  CH2    0  -0.421   2.3776  18.9554  11.8298
 H73  C13   C  CH1    0  -0.144   3.0621  20.2869  11.5239
 H73  C14   C  CH2    0  -0.279   5.1781  19.1617  11.2347
 H73  C15   C  CH2    0  -0.437   4.5657  17.8023  11.5301
 H73  C18   C  C      0   0.517   5.1889  24.4530   9.9269
 H73  C19   C  CR6    0   0.709   9.0179  26.9877   5.6283
 H73  C2    C  CR15   0  -0.035   3.2197  15.8691  16.2642
 H73  C20   C  CR6    0   0.493   8.6506  24.8213   6.6745
 H73  C21   C  CR6    0   0.091   5.8925  25.3197   8.9220
 H73  C22   C  CR6    0   0.033   5.3103  26.6789   8.5441
 H73  C23   C  CH3    0  -0.653   4.9315  27.5320   9.7546
 H73  C24   C  CH3    0  -0.627   4.1078  26.4867   7.6137
 H73  C25   C  CR66   0   0.528   7.3371  26.8229   7.1301
 H73  C26   C  CR66   0  -0.109   7.5868  25.4666   7.3666
 H73  C27   C  CH2    0  -0.311   5.3308  22.2870  11.0661
 H73  C3    C  CR15   0  -0.052   2.9414  14.3885  15.9633
 H73  C4    C  CR15   0   0.186   2.3314  14.4503  14.5595
 H73  C5    C  CR15   0   0.116   2.7627  13.6138  12.2739
 H73  C6    C  CR56   0   0.004   4.8158  13.9676  11.9806
 H73  C7    C  CR6    0   0.454   6.1428  14.1084  11.5339
 H73  C8    C  CR16   0   0.040   6.6580  14.9043  13.6262
 H73  C9    C  CR56   0   0.495   4.5561  14.3438  13.2897
 H73  N1    N  NR5    0  -0.538   3.2198  14.0990  13.4719
 H73  N10   N  NR16   0  -0.718   9.3138  25.6749   5.7829
 H73  N11   N  N      0  -0.388   6.8970  24.7950   8.3347
 H73  N12   N  NR16   0  -0.648   6.3653  27.4080   7.8317
 H73  N2    N  N      0  -0.447   3.6797  13.5135  11.3621
 H73  N28   N  NH1    0  -0.630   5.9101  23.4029  10.3541
 H73  N3    N  NH2    0  -0.816   6.5230  13.7789  10.2989
 H73  N4    N  N      0  -0.470   7.0466  14.5901  12.3936
 H73  N5    N  N      0  -0.457   5.4518  14.8121  14.1563
 H73  N6    N  NT     0  -0.422   4.1975  20.0506  10.6404
 H73  N8    N  N      0  -0.523   8.0460  27.5839   6.2839
 H73  O01   O  O      0  -0.602   1.6380  21.0135   9.7428
 H73  O03   O  OC    -1  -0.599   1.5560  22.1193  11.6794
 H73  O1    O  O      0  -0.484   1.8641  15.7615  14.3696
 H73  O2    O  OH1    0  -0.660   3.1501  16.1804  17.6307
 H73  O3    O  OH1    0  -0.667   1.9520  13.8832  16.8216
 H73  O4    O  O      0  -0.482   4.0458  24.6879  10.3024
 H73  S1    S  S2     0  -0.041   3.8535  18.2984  14.1189
 H73  H1    H  HCR5   0   0.235   1.1949  16.5772  16.1450
 H73  H10A  H  HCH2   0   0.287   2.4696  18.6003  16.0062
 H73  H10   H  HCH2   0   0.287   1.4908  18.4093  14.5729
 H73  H11   H  HCH1   0   0.289   2.8243  16.9420  12.4417
 H73  H12   H  HCH2   0   0.237   1.5329  19.1235  12.5025
 H73  H12A  H  HCH2   0   0.227   1.9623  18.5554  10.8994
 H73  H02   H  HCH1   0   0.176   3.3933  20.7215  12.4807
 H73  H14A  H  HCH2   0   0.233   6.0019  19.0339  10.5276
 H73  H14   H  HCH2   0   0.191   5.6259  19.5714  12.1565
 H73  H15A  H  HCH2   0   0.237   4.2683  17.3355  10.5869
 H73  H15   H  HCH2   0   0.242   5.3120  17.1486  11.9866
 H73  H2    H  HCR5   0   0.260   4.1838  16.1429  15.8267
 H73  H23B  H  HCH3   0   0.252   4.0653  27.1328  10.2719
 H73  H23A  H  HCH3   0   0.237   5.7595  27.6043  10.4604
 H73  H23   H  HCH3   0   0.235   4.6838  28.5423   9.4220
 H73  H24A  H  HCH3   0   0.242   3.2987  25.9699   8.1258
 H73  H24B  H  HCH3   0   0.235   3.7365  27.4577   7.2791
 H73  H24   H  HCH3   0   0.235   4.3878  25.9082   6.7321
 H73  H27   H  HCH2   0   0.239   4.5386  22.6571  11.7147
 H73  H27A  H  HCH2   0   0.245   6.1004  21.8562  11.7082
 H73  H3    H  HCR5   0   0.251   3.8498  13.7770  15.9948
 H73  H4    H  HCR5   0   0.271   1.4983  13.7449  14.4918
 H73  H5    H  HCR5   0   0.298   1.7233  13.3455  12.1470
 H73  H8    H  HCR6   0   0.252   7.4374  15.2834  14.2785
 H73  HN10  H  HNR6   0   0.422  10.0750  25.2682   5.2539
 H73  HN12  H  HNR6   0   0.394   6.1862  28.3830   7.6356
 H73  HN28  H  HNH1   0   0.395   6.7964  23.2569   9.8928
 H73  HN3A  H  HNH2   0   0.403   7.4741  13.9201  10.0046
 H73  HN3   H  HNH2   0   0.410   5.8582  13.4464   9.6227
 H73  HN9   H  HNH2   0   0.417   9.5069  28.6605   4.6119
 H73  HN9A  H  HNH2   0   0.421  10.4609  27.2885   4.1923
 H73  HO2   H  HOH1   0   0.464   4.0225  16.0659  18.0203
 H73  HO3   H  HOH1   0   0.447   2.0822  14.3001  17.6832
 H73  C16   C  CH2    0  -0.317   4.7881  21.2432  10.0765
 H73  N9    N  NH2    0  -0.819   9.7545  27.7000   4.7784
 H73  H16   H  HCH2   0   0.238   4.0547  21.7323   9.4323
 H73  H16A  H  HCH2   0   0.227   5.6101  20.9340   9.4232
 H73  O5    O  O      0  -0.477   9.0135  23.6593   6.7777

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
 H73  N9   C19   single    1.331  0.020  1.331
 H73  C19  N10   single    1.355  0.020  1.355
 H73  C19  N8    double    1.315  0.020  1.315
 H73  N10  C20   single    1.401  0.020  1.401
 H73  N8   C25   single    1.341  0.020  1.341
 H73  C20  O5    double    1.222  0.020  1.222
 H73  C20  C26   single    1.424  0.020  1.424
 H73  C25  C26   double    1.399  0.020  1.399
 H73  C25  N12   single    1.334  0.020  1.334
 H73  C26  N11   single    1.365  0.020  1.365
 H73  N12  C22   single    1.467  0.020  1.467
 H73  C24  C22   single    1.533  0.020  1.533
 H73  N11  C21   double    1.276  0.020  1.276
 H73  C22  C21   single    1.526  0.020  1.526
 H73  C22  C23   single    1.529  0.020  1.529
 H73  C21  C18   single    1.502  0.020  1.502
 H73  O01  C01   deloc     1.247  0.020  1.247
 H73  N3   C7    single    1.334  0.020  1.334
 H73  C18  N28   single    1.344  0.020  1.344
 H73  C18  O4    double    1.226  0.020  1.226
 H73  C01  O03   deloc     1.247  0.020  1.247
 H73  C01  C13   single    1.552  0.020  1.552
 H73  C16  C27   single    1.537  0.020  1.537
 H73  C16  N6    single    1.445  0.020  1.445
 H73  N28  C27   single    1.445  0.020  1.445
 H73  C7   N4    aromatic  1.337  0.020  1.337
 H73  C7   C6    aromatic  1.407  0.020  1.407
 H73  N6   C13   single    1.458  0.020  1.458
 H73  N6   C14   single    1.451  0.020  1.451
 H73  N4   C8    aromatic  1.330  0.020  1.330
 H73  N2   C6    aromatic  1.371  0.020  1.371
 H73  N2   C5    aromatic  1.297  0.020  1.297
 H73  C13  C12   single    1.528  0.020  1.528
 H73  C6   C9    aromatic  1.387  0.020  1.387
 H73  C12  C11   single    1.522  0.020  1.522
 H73  C14  C15   single    1.520  0.020  1.520
 H73  C8   N5    aromatic  1.321  0.020  1.321
 H73  C5   N1    aromatic  1.371  0.020  1.371
 H73  C9   N5    aromatic  1.331  0.020  1.331
 H73  C9   N1    aromatic  1.371  0.020  1.371
 H73  C15  C11   single    1.525  0.020  1.525
 H73  C11  S1    single    1.835  0.020  1.835
 H73  N1   C4    single    1.448  0.020  1.448
 H73  O1   C4    single    1.405  0.020  1.405
 H73  O1   C1    single    1.416  0.020  1.416
 H73  C4   C3    single    1.532  0.020  1.532
 H73  S1   C10   single    1.812  0.020  1.812
 H73  C10  C1    single    1.517  0.020  1.517
 H73  C1   C2    single    1.524  0.020  1.524
 H73  C3   C2    single    1.536  0.020  1.536
 H73  C3   O3    single    1.404  0.020  1.404
 H73  C2   O2    single    1.403  0.020  1.403
 H73  C1   H1    single    0.970  0.020  1.090
 H73  C10  H10A  single    0.970  0.020  1.090
 H73  C10  H10   single    0.970  0.020  1.090
 H73  C11  H11   single    0.970  0.020  1.090
 H73  C12  H12   single    0.970  0.020  1.090
 H73  C12  H12A  single    0.970  0.020  1.090
 H73  C13  H02   single    0.970  0.020  1.090
 H73  C14  H14A  single    0.970  0.020  1.090
 H73  C14  H14   single    0.970  0.020  1.090
 H73  C15  H15A  single    0.970  0.020  1.090
 H73  C15  H15   single    0.970  0.020  1.090
 H73  C16  H16   single    0.970  0.020  1.090
 H73  C16  H16A  single    0.970  0.020  1.090
 H73  C2   H2    single    0.970  0.020  1.090
 H73  C23  H23B  single    0.970  0.020  1.090
 H73  C23  H23A  single    0.970  0.020  1.090
 H73  C23  H23   single    0.970  0.020  1.090
 H73  C24  H24A  single    0.970  0.020  1.090
 H73  C24  H24B  single    0.970  0.020  1.090
 H73  C24  H24   single    0.970  0.020  1.090
 H73  C27  H27   single    0.970  0.020  1.090
 H73  C27  H27A  single    0.970  0.020  1.090
 H73  C3   H3    single    0.970  0.020  1.090
 H73  C4   H4    single    0.970  0.020  1.090
 H73  C5   H5    single    0.930  0.020  1.080
 H73  C8   H8    single    0.930  0.020  1.080
 H73  N10  HN10  single    0.860  0.020  1.020
 H73  N12  HN12  single    0.860  0.020  1.020
 H73  N28  HN28  single    0.890  0.020  1.040
 H73  N3   HN3A  single    0.860  0.020  1.020
 H73  N3   HN3   single    0.860  0.020  1.020
 H73  N9   HN9   single    0.860  0.020  1.020
 H73  N9   HN9A  single    0.860  0.020  1.020
 H73  O2   HO2   single    0.850  0.020  0.980
 H73  O3   HO3   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
 H73  O03   C01  O01   126.98  3.000
 H73  O03   C01  C13   115.81  3.000
 H73  O01   C01  C13   117.15  3.000
 H73  H1    C1   O1    109.66  3.000
 H73  H1    C1   C2    108.84  3.000
 H73  O1    C1   C2    104.91  3.000
 H73  H1    C1   C10   106.90  3.000
 H73  C2    C1   C10   116.11  3.000
 H73  O1    C1   C10   110.35  3.000
 H73  H10   C10  H10A  106.19  3.000
 H73  H10   C10  S1    109.57  3.000
 H73  H10A  C10  S1    106.03  3.000
 H73  H10   C10  C1    110.14  3.000
 H73  H10A  C10  C1    107.98  3.000
 H73  S1    C10  C1    116.37  3.000
 H73  H11   C11  S1    106.86  3.000
 H73  H11   C11  C15   109.23  3.000
 H73  S1    C11  C15   108.34  3.000
 H73  H11   C11  C12   109.85  3.000
 H73  S1    C11  C12   112.79  3.000
 H73  C15   C11  C12   109.69  3.000
 H73  H12A  C12  H12   106.62  3.000
 H73  H12A  C12  C13   108.55  3.000
 H73  H12   C12  C13   109.60  3.000
 H73  H12A  C12  C11   107.81  3.000
 H73  H12   C12  C11   110.62  3.000
 H73  C13   C12  C11   113.37  3.000
 H73  H02   C13  N6    110.86  3.000
 H73  H02   C13  C12   107.73  3.000
 H73  N6    C13  C12   109.20  3.000
 H73  H02   C13  C01   107.76  3.000
 H73  C12   C13  C01   107.81  3.000
 H73  N6    C13  C01   113.29  3.000
 H73  H14   C14  H14A  106.13  3.000
 H73  H14   C14  N6    112.89  3.000
 H73  H14A  C14  N6    108.42  3.000
 H73  H14   C14  C15   109.46  3.000
 H73  H14A  C14  C15   108.95  3.000
 H73  N6    C14  C15   110.81  3.000
 H73  H15   C15  H15A  106.91  3.000
 H73  H15   C15  C14   109.96  3.000
 H73  H15A  C15  C14   108.89  3.000
 H73  H15   C15  C11   111.06  3.000
 H73  H15A  C15  C11   107.67  3.000
 H73  C14   C15  C11   112.17  3.000
 H73  O4    C18  N28   123.56  3.000
 H73  O4    C18  C21   122.09  3.000
 H73  N28   C18  C21   114.34  3.000
 H73  N9    C19  N8    118.98  3.000
 H73  N8    C19  N10   122.95  3.000
 H73  N9    C19  N10   118.07  3.000
 H73  H2    C2   O2    112.20  3.000
 H73  H2    C2   C3    108.82  3.000
 H73  O2    C2   C3    113.30  3.000
 H73  H2    C2   C1    109.79  3.000
 H73  O2    C2   C1    110.05  3.000
 H73  C3    C2   C1    102.20  3.000
 H73  O5    C20  N10   119.51  3.000
 H73  O5    C20  C26   127.73  3.000
 H73  N10   C20  C26   112.76  3.000
 H73  N11   C21  C22   123.53  3.000
 H73  C22   C21  C18   120.05  3.000
 H73  N11   C21  C18   116.06  3.000
 H73  N12   C22  C24   109.38  3.000
 H73  C24   C22  C23   110.87  3.000
 H73  N12   C22  C23   106.58  3.000
 H73  C23   C22  C21   113.30  3.000
 H73  C24   C22  C21   109.75  3.000
 H73  N12   C22  C21   106.77  3.000
 H73  H23   C23  H23A  107.94  3.000
 H73  H23   C23  H23B  107.73  3.000
 H73  H23A  C23  H23B  108.78  3.000
 H73  H23   C23  C22   109.35  3.000
 H73  H23A  C23  C22   111.18  3.000
 H73  H23B  C23  C22   111.72  3.000
 H73  H24   C24  H24B  108.13  3.000
 H73  H24   C24  H24A  108.62  3.000
 H73  H24B  C24  H24A  108.28  3.000
 H73  H24   C24  C22   110.84  3.000
 H73  H24B  C24  C22   109.95  3.000
 H73  H24A  C24  C22   110.94  3.000
 H73  N8    C25  N12   117.92  3.000
 H73  N12   C25  C26   117.79  3.000
 H73  N8    C25  C26   124.23  3.000
 H73  N11   C26  C25   120.44  3.000
 H73  N11   C26  C20   119.95  3.000
 H73  C25   C26  C20   119.37  3.000
 H73  H27A  C27  H27   107.27  3.000
 H73  H27A  C27  N28   108.19  3.000
 H73  H27   C27  N28   108.83  3.000
 H73  H27A  C27  C16   111.09  3.000
 H73  H27   C27  C16   110.94  3.000
 H73  N28   C27  C16   110.41  3.000
 H73  H3    C3   O3    111.46  3.000
 H73  H3    C3   C4    112.28  3.000
 H73  O3    C3   C4    107.11  3.000
 H73  H3    C3   C2    112.46  3.000
 H73  O3    C3   C2    110.78  3.000
 H73  C4    C3   C2    102.29  3.000
 H73  H4    C4   O1    109.90  3.000
 H73  H4    C4   N1    105.34  3.000
 H73  O1    C4   N1    109.21  3.000
 H73  H4    C4   C3    109.51  3.000
 H73  O1    C4   C3    107.10  3.000
 H73  N1    C4   C3    115.74  3.000
 H73  H5    C5   N2    125.32  3.000
 H73  H5    C5   N1    120.73  3.000
 H73  N2    C5   N1    113.95  3.000
 H73  N2    C6   C9    111.14  3.000
 H73  C9    C6   C7    116.68  3.000
 H73  N2    C6   C7    132.18  3.000
 H73  N4    C7   N3    119.45  3.000
 H73  N4    C7   C6    117.99  3.000
 H73  N3    C7   C6    122.55  3.000
 H73  H8    C8   N5    116.05  3.000
 H73  H8    C8   N4    115.47  3.000
 H73  N5    C8   N4    128.48  3.000
 H73  N5    C9   N1    129.21  3.000
 H73  N1    C9   C6    105.04  3.000
 H73  N5    C9   C6    125.73  3.000
 H73  C9    N1   C5    105.79  3.000
 H73  C9    N1   C4    130.91  3.000
 H73  C5    N1   C4    122.53  3.000
 H73  HN10  N10  C20   116.34  3.000
 H73  HN10  N10  C19   119.61  3.000
 H73  C20   N10  C19   124.03  3.000
 H73  C26   N11  C21   121.44  3.000
 H73  HN12  N12  C25   116.76  3.000
 H73  HN12  N12  C22   116.51  3.000
 H73  C25   N12  C22   124.15  3.000
 H73  C6    N2   C5    104.07  3.000
 H73  HN28  N28  C27   117.73  3.000
 H73  HN28  N28  C18   116.04  3.000
 H73  C27   N28  C18   123.03  3.000
 H73  HN3   N3   HN3A  118.38  3.000
 H73  HN3   N3   C7    121.09  3.000
 H73  HN3A  N3   C7    120.40  3.000
 H73  C8    N4   C7    118.91  3.000
 H73  C9    N5   C8    112.19  3.000
 H73  C16   N6   C14   112.91  3.000
 H73  C14   N6   C13   112.17  3.000
 H73  C16   N6   C13   114.89  3.000
 H73  C25   N8   C19   116.62  3.000
 H73  C4    O1   C1    111.61  3.000
 H73  HO2   O2   C2    108.84  3.000
 H73  HO3   O3   C3    107.16  3.000
 H73  C11   S1   C10   103.36  3.000
 H73  H16A  C16  H16   106.19  3.000
 H73  H16A  C16  N6    107.86  3.000
 H73  H16   C16  N6    108.99  3.000
 H73  H16A  C16  C27   108.11  3.000
 H73  H16   C16  C27   108.23  3.000
 H73  N6    C16  C27   116.96  3.000
 H73  HN9A  N9   HN9   117.85  3.000
 H73  HN9A  N9   C19   122.79  3.000
 H73  HN9   N9   C19   118.72  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
 H73  CONST_01  C7    C6   N2   C5    180.00   0.0  0
 H73  CONST_02  C9    C6   N2   C5      0.00   0.0  0
 H73  CONST_03  C6    C9   N1   C5      0.00   0.0  0
 H73  CONST_04  N5    C9   N1   C5    180.00   0.0  0
 H73  CONST_05  C8    N4   C7   C6      0.00   0.0  0
 H73  CONST_06  N1    C5   N2   C6      0.00   0.0  0
 H73  CONST_07  C8    N5   C9   C6      0.00   0.0  0
 H73  CONST_08  N5    C8   N4   C7      0.00   0.0  0
 H73  CONST_09  N5    C9   C6   C7      0.00   0.0  0
 H73  CONST_10  N1    C9   C6   C7    180.00   0.0  0
 H73  CONST_11  N1    C9   N5   C8    180.00   0.0  0
 H73  CONST_12  N4    C7   C6   C9      0.00   0.0  0
 H73  CONST_13  N4    C8   N5   C9      0.00   0.0  0
 H73  CONST_14  N2    C5   N1   C9      0.00   0.0  0
 H73  CONST_15  N2    C6   C9   N1      0.00   0.0  0
 H73  CONST_16  N4    C7   C6   N2    180.00   0.0  0
 H73  CONST_17  N5    C9   C6   N2    180.00   0.0  0
 H73  CONST_18  N2    C5   N1   C4    180.00   0.0  0
 H73  CONST_19  C6    C9   N1   C4    180.00   0.0  0
 H73  CONST_20  N5    C9   N1   C4      0.00   0.0  0
 H73  CONST_21  C26   C20  N10  C19     0.00   0.0  0
 H73  CONST_22  C26   C25  N8   C19     0.00   0.0  0
 H73  CONST_23  N12   C25  N8   C19   180.00   0.0  0
 H73  CONST_24  N8    C19  N10  C20     0.00   0.0  0
 H73  CONST_27  N10   C19  N8   C25     0.00   0.0  0
 H73  CONST_28  N3    C7   N4   C8    180.00   0.0  0
 H73  CONST_29  N3    C7   C6   C9    180.00   0.0  0
 H73  CONST_30  N3    C7   C6   N2      0.00   0.0  0
 H73  CONST_31  O5    C20  N10  C19   180.00   0.0  0
 H73  CONST_32  N9    C19  N10  C20   180.00   0.0  0
 H73  CONST_33  N9    C19  N8   C25   180.00   0.0  0
 H73  CONST_34  H5    C5   N1   C4      0.00   0.0  0
 H73  CONST_35  H8    C8   N4   C7    180.00   0.0  0
 H73  CONST_36  HN10  N10  C20  C26   180.00   0.0  0
 H73  CONST_37  HN12  N12  C25  C26   180.00   0.0  0
 H73  CONST_38  HN3A  N3   C7   C6    180.00   0.0  0
 H73  CONST_39  HN3   N3   C7   C6      0.00   0.0  0
 H73  CONST_40  HN9   N9   C19  N10   180.00   0.0  0
 H73  CONST_41  HN9A  N9   C19  N10     0.00   0.0  0
 H73  CONST_42  C27   N28  C18  C21   180.00   0.0  0
 H73  CONST_43  HN28  N28  C18  C21     0.00   0.0  0
 H73  CONST_44  O4    C18  N28  C27     0.00   0.0  0
 H73  Var_01    N6    C14  C15  C11   -55.27  30.0  1
 H73  Var_02    C15   C14  N6   C13    60.92  30.0  1
 H73  Var_03    C25   C26  N11  C21     9.59  30.0  1
 H73  Var_04    C25   N12  C22  C21    27.88  30.0  1
 H73  Var_05    N12   C22  C21  N11   -21.13  30.0  1
 H73  Var_06    C27   C16  N6   C13    59.04  30.0  1
 H73  Var_07    N28   C18  C21  C22  -168.61  30.0  2
 H73  Var_08    H24A  C24  C22  C21    64.63  30.0  3
 H73  Var_09    H23B  C23  C22  C21   -70.30  30.0  3
 H73  Var_10    N6    C16  C27  N28   178.87  30.0  1
 H73  Var_11    H10A  C10  S1   C11  -156.51  30.0  3
 H73  Var_12    C18   N28  C27  C16    86.09  30.0  1

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
 H73  chir_01  C1   O1  C10  C2   positiv
 H73  chir_02  C11  S1  C12  C15  negativ
 H73  chir_03  C13  N6  C01  C12  negativ
 H73  chir_04  C2   O2  C1   C3   positiv
 H73  chir_05  C3   O3  C2   C4   positiv
 H73  chir_06  C4   O1  N1   C3   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
 H73  plan-1  C01   0.020
 H73  plan-1  C13   0.020
 H73  plan-1  O01   0.020
 H73  plan-1  O03   0.020
 H73  plan-2  C4    0.020
 H73  plan-2  C5    0.020
 H73  plan-2  C6    0.020
 H73  plan-2  C7    0.020
 H73  plan-2  C8    0.020
 H73  plan-2  C9    0.020
 H73  plan-2  N1    0.020
 H73  plan-2  N2    0.020
 H73  plan-2  N3    0.020
 H73  plan-2  N4    0.020
 H73  plan-2  N5    0.020
 H73  plan-2  H5    0.020
 H73  plan-2  H8    0.020
 H73  plan-3  C7    0.020
 H73  plan-3  N3    0.020
 H73  plan-3  HN3A  0.020
 H73  plan-3  HN3   0.020
 H73  plan-4  C18   0.020
 H73  plan-4  C21   0.020
 H73  plan-4  C27   0.020
 H73  plan-4  N28   0.020
 H73  plan-4  O4    0.020
 H73  plan-4  HN28  0.020
 H73  plan-5  C19   0.020
 H73  plan-5  C20   0.020
 H73  plan-5  C22   0.020
 H73  plan-5  C25   0.020
 H73  plan-5  C26   0.020
 H73  plan-5  N10   0.020
 H73  plan-5  N11   0.020
 H73  plan-5  N12   0.020
 H73  plan-5  N8    0.020
 H73  plan-5  HN10  0.020
 H73  plan-5  HN12  0.020
 H73  plan-5  HN9   0.020
 H73  plan-5  HN9A  0.020
 H73  plan-5  N9    0.020
 H73  plan-5  O5    0.020

