# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 17:06:58 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (3R)-8-hydrosulfonyl-3-methyl-1,2,3,4-tetrahydroquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CNc2c(C1)cccc2[SH](=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
 34T  34T  (3R)-8-hydrosulfonyl-3-methyl-1,2,3,4-tetrahydroquinoline  ligand  27  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_34T
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
 34T  S     S  SH1   0   1.061   2.4103   0.7077   0.3319
 34T  HS    H  HSH1  0   0.245   2.2813   1.0411   1.6412
 34T  O1    O  OS    0  -0.660   3.7112   0.0731   0.1522
 34T  C1    C  CH2   0  -0.238  -2.0124   1.5473   0.5167
 34T  C2    C  CH1   0  -0.290  -2.9282   0.6155  -0.2617
 34T  C3    C  CH2   0  -0.459  -2.6431  -0.8141   0.1823
 34T  C4    C  CR6   0   0.034  -1.1794  -1.1501   0.0976
 34T  C5    C  CR16  0  -0.305  -0.7613  -2.4509  -0.0990
 34T  C6    C  CR16  0  -0.273   0.5850  -2.8015  -0.1853
 34T  C7    C  CR16  0  -0.242   1.5351  -1.8116  -0.0673
 34T  C8    C  CR6   0  -0.356   1.1421  -0.4869   0.1207
 34T  C9    C  CR6   0   0.448  -0.2201  -0.1146   0.2012
 34T  N     N  NH1   0  -0.725  -0.6210   1.1651   0.3906
 34T  HN    H  HNH1  0   0.394   0.0350   1.9074   0.2193
 34T  H1    H  HCH2  0   0.254  -2.1069   2.5712   0.1548
 34T  H1A   H  HCH2  0   0.223  -2.3148   1.5526   1.5710
 34T  H2    H  HCH1  0   0.240  -2.6849   0.7073  -1.3263
 34T  H3    H  HCH2  0   0.244  -2.9923  -0.9403   1.2140
 34T  H3A   H  HCH2  0   0.255  -3.2143  -1.5222  -0.4221
 34T  H5    H  HCR6  0   0.258  -1.5167  -3.2229  -0.1916
 34T  H6    H  HCR6  0   0.257   0.8791  -3.8302  -0.3384
 34T  H7    H  HCR6  0   0.279   2.5861  -2.0600  -0.1178
 34T  H10A  H  HCH3  0   0.235  -5.0456   0.3313  -0.6209
 34T  H10B  H  HCH3  0   0.220  -4.6668   0.9129   0.9994
 34T  O2    O  OS    0  -0.674   2.1046   1.9092  -0.4487
 34T  C10   C  CH3   0  -0.658  -4.3868   0.9899  -0.0539
 34T  H10   H  HCH3  0   0.234  -4.5845   2.0126  -0.3777

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
 34T  S    C8    single    1.755  0.020  1.755
 34T  S    HS    single    1.200  0.020  1.300
 34T  S    O2    double    1.465  0.020  1.465
 34T  O1   S     double    1.459  0.020  1.459
 34T  C1   C2    single    1.521  0.020  1.521
 34T  C1   H1    single    0.970  0.020  1.090
 34T  C1   H1A   single    0.970  0.020  1.090
 34T  C2   C10   single    1.520  0.020  1.520
 34T  C2   H2    single    0.970  0.020  1.090
 34T  C3   C2    single    1.524  0.020  1.524
 34T  C3   H3    single    0.970  0.020  1.090
 34T  C3   H3A   single    0.970  0.020  1.090
 34T  C4   C3    single    1.504  0.020  1.504
 34T  C5   C4    aromatic  1.380  0.020  1.380
 34T  C5   H5    single    0.930  0.020  1.080
 34T  C6   C5    aromatic  1.394  0.020  1.394
 34T  C6   H6    single    0.930  0.020  1.080
 34T  C7   C6    aromatic  1.377  0.020  1.377
 34T  C7   C8    aromatic  1.395  0.020  1.395
 34T  C7   H7    single    0.930  0.020  1.080
 34T  C8   C9    aromatic  1.414  0.020  1.414
 34T  C9   C4    aromatic  1.415  0.020  1.415
 34T  C9   N     single    1.354  0.020  1.354
 34T  C10  H10   single    0.970  0.020  1.090
 34T  C10  H10A  single    0.970  0.020  1.090
 34T  C10  H10B  single    0.970  0.020  1.090
 34T  N    C1    single    1.448  0.020  1.448
 34T  HN   N     single    0.860  0.020  1.020

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
 34T  O2    S    C8    110.08  3.000
 34T  O2    S    O1    118.51  3.000
 34T  C8    S    O1    109.48  3.000
 34T  O1    S    HS    108.09  3.000
 34T  O2    S    HS    107.02  3.000
 34T  C8    S    HS    102.39  3.000
 34T  H1A   C1   H1    106.90  3.000
 34T  H1A   C1   N     110.47  3.000
 34T  H1    C1   N     107.59  3.000
 34T  N     C1   C2    111.85  3.000
 34T  H1A   C1   C2    109.21  3.000
 34T  H1    C1   C2    110.69  3.000
 34T  H2    C2   C10   108.98  3.000
 34T  H2    C2   C3    108.67  3.000
 34T  C10   C2   C3    111.76  3.000
 34T  C3    C2   C1    108.24  3.000
 34T  H2    C2   C1    108.19  3.000
 34T  C10   C2   C1    110.91  3.000
 34T  H3A   C3   H3    106.23  3.000
 34T  H3A   C3   C4    109.44  3.000
 34T  H3    C3   C4    109.70  3.000
 34T  C4    C3   C2    112.04  3.000
 34T  H3A   C3   C2    110.43  3.000
 34T  H3    C3   C2    108.82  3.000
 34T  C9    C4   C5    119.65  3.000
 34T  C9    C4   C3    119.47  3.000
 34T  C5    C4   C3    120.88  3.000
 34T  H5    C5   C6    119.25  3.000
 34T  C6    C5   C4    122.57  3.000
 34T  H5    C5   C4    118.18  3.000
 34T  H6    C6   C7    120.57  3.000
 34T  C7    C6   C5    118.70  3.000
 34T  H6    C6   C5    120.73  3.000
 34T  H7    C7   C8    119.90  3.000
 34T  H7    C7   C6    120.10  3.000
 34T  C8    C7   C6    120.00  3.000
 34T  C9    C8   C7    121.95  3.000
 34T  C9    C8   S     120.66  3.000
 34T  C7    C8   S     117.33  3.000
 34T  N     C9   C8    122.80  3.000
 34T  N     C9   C4    120.06  3.000
 34T  C8    C9   C4    117.13  3.000
 34T  HN    N    C9    118.73  3.000
 34T  HN    N    C1    116.54  3.000
 34T  C9    N    C1    123.08  3.000
 34T  H10B  C10  H10A  107.69  3.000
 34T  H10B  C10  H10   107.81  3.000
 34T  H10A  C10  H10   107.60  3.000
 34T  H10B  C10  C2    111.12  3.000
 34T  H10A  C10  C2    111.09  3.000
 34T  H10   C10  C2    111.36  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
 34T  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 34T  CONST_02  C7  C8  C9  C4     0.00   0.0  0
 34T  CONST_03  C8  C9  C4  C5     0.00   0.0  0
 34T  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 34T  CONST_05  C9  C4  C5  C6     0.00   0.0  0
 34T  CONST_06  C9  C8  C7  C6     0.00   0.0  0
 34T  CONST_07  C6  C7  C8  S    180.00   0.0  0
 34T  CONST_08  C4  C9  C8  S    180.00   0.0  0
 34T  CONST_09  N   C9  C8  S      0.00   0.0  0
 34T  CONST_10  H5  C5  C4  C3     0.00   0.0  0
 34T  CONST_11  H6  C6  C5  C4   180.00   0.0  0
 34T  CONST_12  H7  C7  C6  C5   180.00   0.0  0
 34T  Var_01    C8  C9  N   C1  -177.96  30.0  1
 34T  Var_02    C9  N   C1  C2   -29.71  30.0  1
 34T  Var_03    C5  C4  C3  C2  -152.65  30.0  1
 34T  Var_04    C7  C8  S   O1     4.88  30.0  2

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
 34T  chir_01  C2  C1  C10  C3  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
 34T  plan-1  S   0.020
 34T  plan-1  C3  0.020
 34T  plan-1  C4  0.020
 34T  plan-1  C5  0.020
 34T  plan-1  C6  0.020
 34T  plan-1  C7  0.020
 34T  plan-1  C8  0.020
 34T  plan-1  C9  0.020
 34T  plan-1  N   0.020
 34T  plan-1  H5  0.020
 34T  plan-1  H6  0.020
 34T  plan-1  H7  0.020

