# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:27:39 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CNc2c(C1)cccc2[S](O)(=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
 15Y  15Y  '(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid'  ligand  27  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_15Y
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
 15Y  S    S  S      0   1.412   2.2576   0.5512  -0.1465
 15Y  O1   O  OS     0  -0.756   2.2596   0.9751  -1.5575
 15Y  O2   O  OS     0  -0.758   1.9285   1.6634   0.7756
 15Y  C1   C  CH2    0  -0.237  -2.1009   1.6083  -0.4185
 15Y  C2   C  CH1    0  -0.285  -3.0946   0.7069   0.3002
 15Y  C3   C  CH2    0  -0.458  -2.8873  -0.7200  -0.1937
 15Y  C4   C  CR6    0   0.033  -1.4499  -1.1512  -0.0809
 15Y  C5   C  CR16   0  -0.324  -1.1204  -2.4860   0.0890
 15Y  C6   C  CR16   0  -0.275   0.1965  -2.9071   0.2179
 15Y  C7   C  CR16   0  -0.283   1.2058  -1.9591   0.1743
 15Y  C8   C  CR6    0  -0.323   0.9106  -0.6139   0.0038
 15Y  C9   C  CR6    0   0.399  -0.4279  -0.1800  -0.1252
 15Y  C10  C  CH3    0  -0.658  -4.5212   1.1800   0.0710
 15Y  N    N  NH1    0  -0.722  -0.7406   1.1364  -0.2924
 15Y  H3   H  HCH1   0   0.233  -2.8758   0.7413   1.3737
 15Y  H4   H  HCH2   0   0.247  -3.5216  -1.4120   0.3655
 15Y  H5   H  HCH2   0   0.235  -3.2165  -0.7817  -1.2383
 15Y  H6   H  HCR6   0   0.244  -1.9227  -3.2143   0.1317
 15Y  H7   H  HCR6   0   0.242   0.4312  -3.9542   0.3534
 15Y  H8   H  HCR6   0   0.257   2.2377  -2.2664   0.2753
 15Y  H9   H  HCH3   0   0.232  -5.2370   0.5429   0.5920
 15Y  H10  H  HCH3   0   0.231  -4.6665   2.2004   0.4293
 15Y  H11  H  HCH3   0   0.218  -4.7733   1.1624  -0.9921
 15Y  H12  H  HNH1   0   0.383  -0.0482   1.8075  -0.0026
 15Y  O3   O  OS    -1  -0.740   3.4778  -0.1736   0.2461
 15Y  H1   H  HCH2   0   0.210  -2.3912   1.6790  -1.4755
 15Y  H2   H  HCH2   0   0.245  -2.1424   2.6212  -0.0164

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
 15Y  C10  C2   single    1.520  0.020  1.520
 15Y  C2   C3   single    1.524  0.020  1.524
 15Y  C2   C1   single    1.522  0.020  1.522
 15Y  C3   C4   single    1.505  0.020  1.505
 15Y  C1   N    single    1.445  0.020  1.445
 15Y  C4   C5   aromatic  1.385  0.020  1.385
 15Y  C4   C9   aromatic  1.411  0.020  1.411
 15Y  C5   C6   aromatic  1.389  0.020  1.389
 15Y  N    C9   single    1.363  0.020  1.363
 15Y  C9   C8   aromatic  1.413  0.020  1.413
 15Y  C6   C7   aromatic  1.385  0.020  1.385
 15Y  C8   C7   aromatic  1.388  0.020  1.388
 15Y  C8   S    single    1.787  0.020  1.787
 15Y  S    O1   deloc     1.473  0.020  1.473
 15Y  S    O2   deloc     1.482  0.020  1.482
 15Y  C1   H1   single    0.970  0.020  1.090
 15Y  C1   H2   single    0.970  0.020  1.090
 15Y  C2   H3   single    0.970  0.020  1.090
 15Y  C3   H4   single    0.970  0.020  1.090
 15Y  C3   H5   single    0.970  0.020  1.090
 15Y  C5   H6   single    0.930  0.020  1.080
 15Y  C6   H7   single    0.930  0.020  1.080
 15Y  C7   H8   single    0.930  0.020  1.080
 15Y  C10  H9   single    0.970  0.020  1.090
 15Y  C10  H10  single    0.970  0.020  1.090
 15Y  C10  H11  single    0.970  0.020  1.090
 15Y  N    H12  single    0.890  0.020  1.040
 15Y  S    O3   deloc     1.472  0.020  1.472

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
 15Y  O3   S    C8   106.34  3.000
 15Y  O3   S    O2   112.81  3.000
 15Y  C8   S    O2   105.64  3.000
 15Y  O3   S    O1   113.32  3.000
 15Y  O2   S    O1   112.35  3.000
 15Y  C8   S    O1   105.61  3.000
 15Y  H2   C1   H1   106.56  3.000
 15Y  H2   C1   N    107.87  3.000
 15Y  H1   C1   N    110.71  3.000
 15Y  H2   C1   C2   110.55  3.000
 15Y  H1   C1   C2   108.66  3.000
 15Y  N    C1   C2   112.33  3.000
 15Y  H3   C2   C10  108.98  3.000
 15Y  H3   C2   C3   108.64  3.000
 15Y  C10  C2   C3   111.72  3.000
 15Y  H3   C2   C1   108.27  3.000
 15Y  C3   C2   C1   108.22  3.000
 15Y  C10  C2   C1   110.92  3.000
 15Y  H5   C3   H4   106.11  3.000
 15Y  H5   C3   C4   109.99  3.000
 15Y  H4   C3   C4   109.56  3.000
 15Y  H5   C3   C2   108.69  3.000
 15Y  H4   C3   C2   110.37  3.000
 15Y  C4   C3   C2   111.96  3.000
 15Y  C9   C4   C5   119.66  3.000
 15Y  C9   C4   C3   119.50  3.000
 15Y  C5   C4   C3   120.83  3.000
 15Y  H6   C5   C6   119.63  3.000
 15Y  H6   C5   C4   118.42  3.000
 15Y  C6   C5   C4   121.95  3.000
 15Y  H7   C6   C7   120.56  3.000
 15Y  H7   C6   C5   120.73  3.000
 15Y  C7   C6   C5   118.71  3.000
 15Y  H8   C7   C8   119.33  3.000
 15Y  H8   C7   C6   119.85  3.000
 15Y  C8   C7   C6   120.81  3.000
 15Y  C9   C8   C7   120.69  3.000
 15Y  C7   C8   S    118.81  3.000
 15Y  C9   C8   S    120.41  3.000
 15Y  N    C9   C8   121.66  3.000
 15Y  C8   C9   C4   118.17  3.000
 15Y  N    C9   C4   120.16  3.000
 15Y  H11  C10  H10  107.69  3.000
 15Y  H11  C10  H9   107.69  3.000
 15Y  H10  C10  H9   107.57  3.000
 15Y  H11  C10  C2   110.99  3.000
 15Y  H10  C10  C2   111.50  3.000
 15Y  H9   C10  C2   111.23  3.000
 15Y  H12  N    C9   116.78  3.000
 15Y  H12  N    C1   117.05  3.000
 15Y  C9   N    C1   122.81  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
 15Y  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 15Y  CONST_02  C7  C8  C9  C4    0.00   0.0  0
 15Y  CONST_03  C8  C9  C4  C5    0.00   0.0  0
 15Y  CONST_04  C8  C7  C6  C5    0.00   0.0  0
 15Y  CONST_05  C9  C4  C5  C6    0.00   0.0  0
 15Y  CONST_06  C9  C8  C7  C6    0.00   0.0  0
 15Y  CONST_07  C4  C9  C8  S   180.00   0.0  0
 15Y  CONST_08  N   C9  C8  S     0.00   0.0  0
 15Y  CONST_09  C6  C7  C8  S   180.00   0.0  0
 15Y  CONST_10  H6  C5  C4  C3    0.00   0.0  0
 15Y  CONST_11  H7  C6  C5  C4  180.00   0.0  0
 15Y  CONST_12  H8  C7  C6  C5  180.00   0.0  0
 15Y  Var_01    C4  C9  N   C1    0.59  30.0  1
 15Y  Var_02    C5  C4  C3  C2  151.98  30.0  1
 15Y  Var_03    C9  N   C1  C2   28.09  30.0  1
 15Y  Var_04    C9  C8  S   O1  -68.03  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
 15Y  chir_01  C2  C10  C3  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
 15Y  plan-1  S   0.020
 15Y  plan-1  C3  0.020
 15Y  plan-1  C4  0.020
 15Y  plan-1  C5  0.020
 15Y  plan-1  C6  0.020
 15Y  plan-1  C7  0.020
 15Y  plan-1  C8  0.020
 15Y  plan-1  C9  0.020
 15Y  plan-1  N   0.020
 15Y  plan-1  H6  0.020
 15Y  plan-1  H7  0.020
 15Y  plan-1  H8  0.020

