# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:16:00 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CNc2c(C1)cccc2[S](N)(=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
 67X  67X  (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide  ligand  29  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_67X
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
 67X  C5   C  CR6   0   0.440   0.4070   0.1460   0.0996
 67X  C6   C  CR6   0   0.030   1.4333   1.1176   0.0228
 67X  C7   C  CH2   0  -0.458   2.8755   0.6906   0.0935
 67X  C8   C  CR16  0  -0.305   1.1051   2.4531  -0.1026
 67X  C10  C  CR16  0  -0.262  -1.2277   1.9686  -0.0728
 67X  C2   C  CH1   0  -0.282   3.0785  -0.7588  -0.3304
 67X  C3   C  CH2   0  -0.249   2.0813  -1.6206   0.4245
 67X  N4   N  NH1   0  -0.707   0.7277  -1.1684   0.1893
 67X  C9   C  CR16  0  -0.271  -0.2136   2.8985  -0.1447
 67X  C11  C  CR6   0  -0.325  -0.9281   0.6116   0.0400
 67X  S12  S  S     0   1.352  -2.2832  -0.5073   0.0986
 67X  N13  N  NC2   0  -0.882  -2.1482  -1.2634  -1.3654
 67X  O14  O  OS    0  -0.678  -2.0451  -1.5530   1.0932
 67X  O15  O  OS    0  -0.648  -3.5145   0.2608   0.2304
 67X  H1   H  HCH2  0   0.254   3.4829   1.3555  -0.5249
 67X  H2   H  HCH2  0   0.243   3.2396   0.8120   1.1204
 67X  H3   H  HCR6  0   0.256   1.9113   3.1753  -0.1627
 67X  H4   H  HCR6  0   0.276  -2.2589   2.2910  -0.1087
 67X  H8   H  HCH1  0   0.241   2.8625  -0.8470  -1.4011
 67X  H9   H  HCH2  0   0.250   2.1451  -2.6591   0.0969
 67X  H10  H  HCH2  0   0.221   2.3266  -1.6065   1.4952
 67X  H11  H  HNH1  0   0.391   0.0023  -1.8156   0.4484
 67X  H12  H  HCR6  0   0.255  -0.4389   3.9518  -0.2354
 67X  H13  H  HNC2  0   0.414  -2.3953  -0.6567  -2.1407
 67X  H14  H  HNC2  0   0.417  -2.7011  -2.1156  -1.3969
 67X  C1   C  CH3   0  -0.659   4.5033  -1.2225  -0.0737
 67X  H5   H  HCH3  0   0.220   4.7529  -1.1547   0.9878
 67X  H6   H  HCH3  0   0.234   4.6474  -2.2582  -0.3845
 67X  H7   H  HCH3  0   0.235   5.2202  -0.6106  -0.6223

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
 67X  N13  S12  single    1.653  0.020  1.653
 67X  O14  S12  double    1.463  0.020  1.463
 67X  S12  O15  double    1.457  0.020  1.457
 67X  S12  C11  single    1.758  0.020  1.758
 67X  C10  C11  aromatic  1.394  0.020  1.394
 67X  C10  C9   aromatic  1.378  0.020  1.378
 67X  C11  C5   aromatic  1.415  0.020  1.415
 67X  C9   C8   aromatic  1.393  0.020  1.393
 67X  C5   N4   single    1.356  0.020  1.356
 67X  C5   C6   aromatic  1.415  0.020  1.415
 67X  N4   C3   single    1.446  0.020  1.446
 67X  C8   C6   aromatic  1.381  0.020  1.381
 67X  C6   C7   single    1.506  0.020  1.506
 67X  C3   C2   single    1.519  0.020  1.519
 67X  C7   C2   single    1.524  0.020  1.524
 67X  C2   C1   single    1.520  0.020  1.520
 67X  C7   H1   single    0.970  0.020  1.090
 67X  C7   H2   single    0.970  0.020  1.090
 67X  C8   H3   single    0.930  0.020  1.080
 67X  C10  H4   single    0.930  0.020  1.080
 67X  C1   H5   single    0.970  0.020  1.090
 67X  C1   H6   single    0.970  0.020  1.090
 67X  C1   H7   single    0.970  0.020  1.090
 67X  C2   H8   single    0.970  0.020  1.090
 67X  C3   H9   single    0.970  0.020  1.090
 67X  C3   H10  single    0.970  0.020  1.090
 67X  N4   H11  single    0.890  0.020  1.040
 67X  C9   H12  single    0.930  0.020  1.080
 67X  N13  H13  single    0.890  0.020  1.040
 67X  N13  H14  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
 67X  C11  C5   N4   123.01  3.000
 67X  N4   C5   C6   119.84  3.000
 67X  C11  C5   C6   117.12  3.000
 67X  C8   C6   C7   120.41  3.000
 67X  C7   C6   C5   119.82  3.000
 67X  C8   C6   C5   119.77  3.000
 67X  H2   C7   H1   106.16  3.000
 67X  H2   C7   C2   108.77  3.000
 67X  H1   C7   C2   110.33  3.000
 67X  H2   C7   C6   109.30  3.000
 67X  H1   C7   C6   109.47  3.000
 67X  C2   C7   C6   112.60  3.000
 67X  H3   C8   C9   119.30  3.000
 67X  H3   C8   C6   118.20  3.000
 67X  C9   C8   C6   122.49  3.000
 67X  H4   C10  C11  119.86  3.000
 67X  H4   C10  C9   119.94  3.000
 67X  C11  C10  C9   120.20  3.000
 67X  H8   C2   C3   108.09  3.000
 67X  H8   C2   C1   108.98  3.000
 67X  C3   C2   C1   111.00  3.000
 67X  H8   C2   C7   108.79  3.000
 67X  C1   C2   C7   111.59  3.000
 67X  C3   C2   C7   108.30  3.000
 67X  H10  C3   H9   106.97  3.000
 67X  H10  C3   N4   111.32  3.000
 67X  H9   C3   N4   107.67  3.000
 67X  H10  C3   C2   109.30  3.000
 67X  H9   C3   C2   110.63  3.000
 67X  N4   C3   C2   110.87  3.000
 67X  H11  N4   C3   115.58  3.000
 67X  H11  N4   C5   118.04  3.000
 67X  C3   N4   C5   122.35  3.000
 67X  H12  C9   C10  120.58  3.000
 67X  H12  C9   C8   120.77  3.000
 67X  C10  C9   C8   118.65  3.000
 67X  S12  C11  C10  117.16  3.000
 67X  C10  C11  C5   121.76  3.000
 67X  S12  C11  C5   121.08  3.000
 67X  O15  S12  O14  116.93  3.000
 67X  O15  S12  N13  112.96  3.000
 67X  O14  S12  N13  105.18  3.000
 67X  O15  S12  C11  108.59  3.000
 67X  O14  S12  C11  110.62  3.000
 67X  N13  S12  C11  101.45  3.000
 67X  H14  N13  H13  110.19  3.000
 67X  H14  N13  S12  111.49  3.000
 67X  H13  N13  S12  112.53  3.000
 67X  H7   C1   H6   107.60  3.000
 67X  H7   C1   H5   107.68  3.000
 67X  H6   C1   H5   107.79  3.000
 67X  H7   C1   C2   111.11  3.000
 67X  H6   C1   C2   111.43  3.000
 67X  H5   C1   C2   111.06  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
 67X  CONST_01  C9   C10  C11  C5     0.00   0.0  0
 67X  CONST_02  C9   C8   C6   C5     0.00   0.0  0
 67X  CONST_03  C10  C11  C5   C6     0.00   0.0  0
 67X  CONST_04  C10  C9   C8   C6     0.00   0.0  0
 67X  CONST_05  C11  C10  C9   C8     0.00   0.0  0
 67X  CONST_06  C11  C5   C6   C8     0.00   0.0  0
 67X  CONST_07  S12  C11  C5   C6   180.00   0.0  0
 67X  CONST_08  S12  C11  C5   N4     0.00   0.0  0
 67X  CONST_09  S12  C11  C10  C9   180.00   0.0  0
 67X  CONST_10  H4   C10  C11  C5   180.00   0.0  0
 67X  CONST_11  H3   C8   C6   C5   180.00   0.0  0
 67X  CONST_12  H12  C9   C8   C6   180.00   0.0  0
 67X  Var_01    C2   C3   N4   C5   -38.44  30.0  1
 67X  Var_02    C2   C7   C6   C5    23.88  30.0  1
 67X  Var_03    C3   N4   C5   C6    10.10  30.0  1
 67X  Var_04    N13  S12  C11  C5   -69.59  30.0  2
 67X  Var_05    H13  N13  S12  C11  -71.03  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
 67X  chir_01  C2  C3  C7  C1  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
 67X  plan-1  C5   0.020
 67X  plan-1  C6   0.020
 67X  plan-1  C7   0.020
 67X  plan-1  C8   0.020
 67X  plan-1  C10  0.020
 67X  plan-1  N4   0.020
 67X  plan-1  C9   0.020
 67X  plan-1  C11  0.020
 67X  plan-1  S12  0.020
 67X  plan-1  H3   0.020
 67X  plan-1  H4   0.020
 67X  plan-1  H12  0.020

