# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 04:13:35 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)[S](=O)(=O)N1C[C@@H]2C[C@H]3CCNC[C@]2(C1)O3
#
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
 RHG  RHG  (3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine  ligand  34  19  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RHG
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
 RHG  C10  C  CH2   0  -0.316   4.7528  -0.7745   0.1435
 RHG  C13  C  CR5   0   0.209   1.6497  -0.4801  -0.1521
 RHG  C05  C  CH2   0  -0.227   0.1036   0.9555   1.0271
 RHG  C06  C  CR15  0  -0.311   1.3774   0.1308   1.2277
 RHG  C07  C  CH2   0  -0.508   2.6064   0.9946   1.4776
 RHG  C08  C  CH1   0   0.026   3.1676   1.2404   0.0596
 RHG  C09  C  CH2   0  -0.461   4.5851   0.7222  -0.1221
 RHG  C12  C  CH2   0  -0.342   2.5209  -1.7714  -0.1604
 RHG  C14  C  CH2   0  -0.263   0.2748  -0.7262  -0.7502
 RHG  C16  C  CT    0   0.843  -3.1292  -0.5009   0.3236
 RHG  F17  F  F     0  -0.279  -4.3947  -0.2691   0.0110
 RHG  F18  F  F     0  -0.281  -2.9679  -0.3421   1.6296
 RHG  F19  F  F     0  -0.281  -2.8215  -1.7492   0.0000
 RHG  N04  N  NR5   0  -0.640  -0.5584   0.2896  -0.1037
 RHG  N11  N  NH1   0  -0.569   3.8842  -1.6558  -0.6137
 RHG  O01  O  OS    0  -0.631  -2.2096   0.3027  -1.9832
 RHG  O03  O  OS    0  -0.629  -2.3961   1.9764  -0.0928
 RHG  O15  O  O2    0  -0.499   2.2727   0.5819  -0.8394
 RHG  S02  S  S     0   1.288  -2.0336   0.6678  -0.5937
 RHG  H1   H  HCH2  0   0.238   5.7908  -1.0402  -0.0738
 RHG  H2   H  HCH2  0   0.223   4.6088  -0.9972   1.2050
 RHG  H3   H  HCH2  0   0.267  -0.5189   0.9535   1.9203
 RHG  H4   H  HCH2  0   0.264   0.3295   1.9920   0.7727
 RHG  H5   H  HCR5  0   0.279   1.2238  -0.6320   1.9929
 RHG  H6   H  HCH2  0   0.266   2.3576   1.9271   1.9848
 RHG  H7   H  HCH2  0   0.258   3.3289   0.4757   2.1089
 RHG  H8   H  HCH1  0   0.241   3.1415   2.3025  -0.1957
 RHG  H9   H  HCH2  0   0.229   5.2525   1.2836   0.5397
 RHG  H10  H  HCH2  0   0.232   4.9134   0.9415  -1.1429
 RHG  H11  H  HCH2  0   0.239   2.5238  -2.1940   0.8492
 RHG  H12  H  HCH2  0   0.247   2.0379  -2.5184  -0.7962
 RHG  H13  H  HCH2  0   0.283   0.2783  -0.6237  -1.8352
 RHG  H14  H  HCH2  0   0.261  -0.0689  -1.7319  -0.4991
 RHG  H15  H  HNH1  0   0.344   3.9089  -1.4145  -1.5960

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
 RHG  O01  S02  double  1.447  0.020  1.447
 RHG  O03  S02  double  1.447  0.020  1.447
 RHG  O15  C08  single  1.429  0.020  1.429
 RHG  O15  C13  single  1.410  0.020  1.410
 RHG  C08  C07  single  1.545  0.020  1.545
 RHG  C08  C09  single  1.520  0.020  1.520
 RHG  S02  N04  single  1.600  0.020  1.600
 RHG  S02  C16  single  1.846  0.020  1.846
 RHG  C07  C06  single  1.523  0.020  1.523
 RHG  C14  N04  single  1.464  0.020  1.464
 RHG  C14  C13  single  1.519  0.020  1.519
 RHG  F17  C16  single  1.324  0.020  1.324
 RHG  N04  C05  single  1.470  0.020  1.470
 RHG  C13  C06  single  1.533  0.020  1.533
 RHG  C13  C12  single  1.558  0.020  1.558
 RHG  C09  C10  single  1.529  0.020  1.529
 RHG  C16  F18  single  1.325  0.020  1.325
 RHG  C16  F19  single  1.326  0.020  1.326
 RHG  C05  C06  single  1.531  0.020  1.531
 RHG  C10  N11  single  1.451  0.020  1.451
 RHG  C12  N11  single  1.441  0.020  1.441
 RHG  C10  H1   single  0.970  0.020  1.090
 RHG  C10  H2   single  0.970  0.020  1.090
 RHG  C05  H3   single  0.970  0.020  1.090
 RHG  C05  H4   single  0.970  0.020  1.090
 RHG  C06  H5   single  0.970  0.020  1.090
 RHG  C07  H6   single  0.970  0.020  1.090
 RHG  C07  H7   single  0.970  0.020  1.090
 RHG  C08  H8   single  0.970  0.020  1.090
 RHG  C09  H9   single  0.970  0.020  1.090
 RHG  C09  H10  single  0.970  0.020  1.090
 RHG  C12  H11  single  0.970  0.020  1.090
 RHG  C12  H12  single  0.970  0.020  1.090
 RHG  C14  H13  single  0.970  0.020  1.090
 RHG  C14  H14  single  0.970  0.020  1.090
 RHG  N11  H15  single  0.890  0.020  1.040

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
 RHG  H2   C10  H1   105.56  3.000
 RHG  H2   C10  N11  107.70  3.000
 RHG  H1   C10  N11  108.48  3.000
 RHG  H2   C10  C09  110.69  3.000
 RHG  H1   C10  C09  107.91  3.000
 RHG  N11  C10  C09  115.99  3.000
 RHG  O15  C13  C14  109.27  3.000
 RHG  C14  C13  C12  111.70  3.000
 RHG  O15  C13  C12  112.00  3.000
 RHG  C12  C13  C06  115.74  3.000
 RHG  C14  C13  C06  104.96  3.000
 RHG  O15  C13  C06  102.54  3.000
 RHG  H4   C05  H3   108.14  3.000
 RHG  H4   C05  N04  110.14  3.000
 RHG  H3   C05  N04  111.89  3.000
 RHG  H4   C05  C06  111.73  3.000
 RHG  H3   C05  C06  111.55  3.000
 RHG  N04  C05  C06  103.39  3.000
 RHG  H5   C06  C07  113.26  3.000
 RHG  H5   C06  C05  110.58  3.000
 RHG  C07  C06  C05  112.80  3.000
 RHG  H5   C06  C13  112.18  3.000
 RHG  C05  C06  C13  104.15  3.000
 RHG  C07  C06  C13  103.32  3.000
 RHG  H7   C07  H6   106.78  3.000
 RHG  H7   C07  C08  111.48  3.000
 RHG  H6   C07  C08  111.96  3.000
 RHG  H7   C07  C06  111.08  3.000
 RHG  H6   C07  C06  112.17  3.000
 RHG  C08  C07  C06  103.46  3.000
 RHG  H8   C08  O15  106.62  3.000
 RHG  H8   C08  C09  109.00  3.000
 RHG  O15  C08  C09  110.58  3.000
 RHG  H8   C08  C07  111.13  3.000
 RHG  C09  C08  C07  113.22  3.000
 RHG  O15  C08  C07  106.06  3.000
 RHG  H10  C09  H9   106.15  3.000
 RHG  H10  C09  C08  108.84  3.000
 RHG  H9   C09  C08  108.75  3.000
 RHG  H10  C09  C10  108.97  3.000
 RHG  H9   C09  C10  109.27  3.000
 RHG  C08  C09  C10  114.53  3.000
 RHG  H12  C12  H11  105.89  3.000
 RHG  H12  C12  N11  106.84  3.000
 RHG  H11  C12  N11  108.58  3.000
 RHG  H12  C12  C13  108.81  3.000
 RHG  H11  C12  C13  108.46  3.000
 RHG  N11  C12  C13  117.66  3.000
 RHG  H14  C14  H13  108.45  3.000
 RHG  H14  C14  N04  110.99  3.000
 RHG  H13  C14  N04  112.10  3.000
 RHG  H14  C14  C13  110.09  3.000
 RHG  H13  C14  C13  111.95  3.000
 RHG  N04  C14  C13  103.22  3.000
 RHG  S02  C16  F19  109.70  3.000
 RHG  F19  C16  F18  108.97  3.000
 RHG  S02  C16  F18  109.97  3.000
 RHG  F19  C16  F17  109.21  3.000
 RHG  F18  C16  F17  109.15  3.000
 RHG  S02  C16  F17  109.82  3.000
 RHG  S02  N04  C14  123.61  3.000
 RHG  C14  N04  C05  113.43  3.000
 RHG  S02  N04  C05  122.95  3.000
 RHG  H15  N11  C12  110.33  3.000
 RHG  H15  N11  C10  110.32  3.000
 RHG  C12  N11  C10  116.80  3.000
 RHG  C08  O15  C13  108.49  3.000
 RHG  O03  S02  O01  121.99  3.000
 RHG  O03  S02  N04  109.80  3.000
 RHG  O01  S02  N04  110.27  3.000
 RHG  N04  S02  C16  104.21  3.000
 RHG  O03  S02  C16  104.59  3.000
 RHG  O01  S02  C16  104.19  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
 RHG  Var_01  C13  C12  N11  C10   61.20  30.0  3
 RHG  Var_02  C05  N04  C14  C13  -11.66  30.0  1
 RHG  Var_03  C14  N04  C05  C06   -9.03  30.0  1
 RHG  Var_04  N11  C10  C09  C08   54.85  30.0  3
 RHG  Var_05  C12  N11  C10  C09  -77.90  30.0  3
 RHG  Var_06  O01  S02  N04  C05  156.01  30.0  2
 RHG  Var_07  N04  S02  C16  F17  179.11  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
 RHG  chir_01  C13  C14  C06  O15  positiv
 RHG  chir_02  C06  C07  C13  C05  positiv
 RHG  chir_03  C08  O15  C07  C09  negativ

