# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:48:58 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCc2ccc(cc12)[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
 RZJ  RZJ  1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide  ligand  29  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RZJ
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
 RZJ  C10  C  CR16  0  -0.355   0.0393  -0.6219  -0.0158
 RZJ  C01  C  CH3   0  -0.542  -1.9495  -2.6082   0.0830
 RZJ  C03  C  CH2   0  -0.282  -3.6777  -0.8500   0.2344
 RZJ  C04  C  CH2   0  -0.471  -4.0038   0.5042  -0.3633
 RZJ  C05  C  CH2   0  -0.484  -3.0710   1.5549   0.2142
 RZJ  C06  C  CR6   0   0.038  -1.6364   1.1154   0.1227
 RZJ  C07  C  CR16  0  -0.305  -0.6175   2.0555   0.1350
 RZJ  C08  C  CR16  0  -0.263   0.7230   1.7045   0.0832
 RZJ  C09  C  CR6   0  -0.209   1.0210   0.3542   0.0108
 RZJ  C11  C  CR6   0   0.409  -1.3172  -0.2599   0.0312
 RZJ  N02  N  NT    0  -0.521  -2.2984  -1.2131  -0.0276
 RZJ  N15  N  NC2   0  -0.888   3.1571   0.0190   1.5373
 RZJ  O13  O  OS    0  -0.656   2.7765  -1.5222  -0.5137
 RZJ  O14  O  OS    0  -0.671   3.4948   0.8552  -0.7755
 RZJ  S12  S  S     0   1.359   2.7178  -0.1406  -0.0500
 RZJ  H1   H  HCR6  0   0.288   0.3269  -1.6611  -0.0795
 RZJ  H2   H  HCH3  0   0.257  -2.8525  -3.2070  -0.0068
 RZJ  H3   H  HCH3  0   0.242  -1.2748  -2.9208  -0.7165
 RZJ  H4   H  HCH3  0   0.230  -1.4768  -2.8544   1.0404
 RZJ  H5   H  HCH2  0   0.224  -3.8883  -0.8399   1.3125
 RZJ  H6   H  HCH2  0   0.249  -4.3162  -1.6164  -0.2063
 RZJ  H7   H  HCH2  0   0.238  -3.8992   0.4596  -1.4502
 RZJ  H8   H  HCH2  0   0.249  -5.0432   0.7537  -0.1479
 RZJ  H9   H  HCH2  0   0.256  -3.2005   2.5126  -0.2935
 RZJ  H10  H  HCH2  0   0.252  -3.3275   1.7284   1.2643
 RZJ  H11  H  HCR6  0   0.256  -0.8830   3.1047   0.1909
 RZJ  H12  H  HCR6  0   0.271   1.4940   2.4615   0.0989
 RZJ  H13  H  HNC2  0   0.413   2.7507  -0.7004   2.1270
 RZJ  H14  H  HNC2  0   0.417   4.1680   0.0213   1.6404

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
 RZJ  C04  C05  single    1.519  0.020  1.519
 RZJ  C04  C03  single    1.516  0.020  1.516
 RZJ  C07  C08  aromatic  1.387  0.020  1.387
 RZJ  C07  C06  aromatic  1.386  0.020  1.386
 RZJ  C08  C09  aromatic  1.385  0.020  1.385
 RZJ  C05  C06  single    1.503  0.020  1.503
 RZJ  C06  C11  aromatic  1.415  0.020  1.415
 RZJ  O14  S12  double    1.457  0.020  1.457
 RZJ  N15  S12  single    1.655  0.020  1.655
 RZJ  C03  N02  single    1.450  0.020  1.450
 RZJ  C09  S12  single    1.768  0.020  1.768
 RZJ  C09  C10  aromatic  1.385  0.020  1.385
 RZJ  C11  C10  aromatic  1.405  0.020  1.405
 RZJ  C11  N02  single    1.369  0.020  1.369
 RZJ  S12  O13  double    1.459  0.020  1.459
 RZJ  N02  C01  single    1.442  0.020  1.442
 RZJ  C10  H1   single    0.930  0.020  1.080
 RZJ  C01  H2   single    0.970  0.020  1.090
 RZJ  C01  H3   single    0.970  0.020  1.090
 RZJ  C01  H4   single    0.970  0.020  1.090
 RZJ  C03  H5   single    0.970  0.020  1.090
 RZJ  C03  H6   single    0.970  0.020  1.090
 RZJ  C04  H7   single    0.970  0.020  1.090
 RZJ  C04  H8   single    0.970  0.020  1.090
 RZJ  C05  H9   single    0.970  0.020  1.090
 RZJ  C05  H10  single    0.970  0.020  1.090
 RZJ  C07  H11  single    0.930  0.020  1.080
 RZJ  C08  H12  single    0.930  0.020  1.080
 RZJ  N15  H13  single    0.890  0.020  1.040
 RZJ  N15  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
 RZJ  H1   C10  C11  120.46  3.000
 RZJ  H1   C10  C09  119.38  3.000
 RZJ  C11  C10  C09  120.16  3.000
 RZJ  H4   C01  H3   107.99  3.000
 RZJ  H4   C01  H2   107.86  3.000
 RZJ  H3   C01  H2   107.16  3.000
 RZJ  H4   C01  N02  112.87  3.000
 RZJ  H3   C01  N02  111.73  3.000
 RZJ  H2   C01  N02  108.99  3.000
 RZJ  H6   C03  H5   106.90  3.000
 RZJ  H6   C03  N02  107.93  3.000
 RZJ  H5   C03  N02  111.22  3.000
 RZJ  H6   C03  C04  110.04  3.000
 RZJ  H5   C03  C04  109.73  3.000
 RZJ  N02  C03  C04  110.92  3.000
 RZJ  H8   C04  H7   107.28  3.000
 RZJ  H8   C04  C05  110.61  3.000
 RZJ  H7   C04  C05  110.34  3.000
 RZJ  H8   C04  C03  109.36  3.000
 RZJ  H7   C04  C03  109.58  3.000
 RZJ  C05  C04  C03  109.63  3.000
 RZJ  H10  C05  H9   106.22  3.000
 RZJ  H10  C05  C06  109.16  3.000
 RZJ  H9   C05  C06  109.96  3.000
 RZJ  H10  C05  C04  109.29  3.000
 RZJ  H9   C05  C04  110.93  3.000
 RZJ  C06  C05  C04  111.14  3.000
 RZJ  C11  C06  C07  119.60  3.000
 RZJ  C11  C06  C05  120.23  3.000
 RZJ  C07  C06  C05  120.17  3.000
 RZJ  H11  C07  C08  118.93  3.000
 RZJ  H11  C07  C06  118.48  3.000
 RZJ  C08  C07  C06  122.59  3.000
 RZJ  H12  C08  C09  122.03  3.000
 RZJ  H12  C08  C07  120.79  3.000
 RZJ  C09  C08  C07  117.18  3.000
 RZJ  S12  C09  C08  118.76  3.000
 RZJ  S12  C09  C10  118.84  3.000
 RZJ  C08  C09  C10  122.40  3.000
 RZJ  N02  C11  C06  121.19  3.000
 RZJ  N02  C11  C10  120.74  3.000
 RZJ  C06  C11  C10  118.07  3.000
 RZJ  C11  N02  C03  119.97  3.000
 RZJ  C11  N02  C01  119.78  3.000
 RZJ  C03  N02  C01  117.29  3.000
 RZJ  H14  N15  H13  109.93  3.000
 RZJ  H14  N15  S12  111.20  3.000
 RZJ  H13  N15  S12  112.50  3.000
 RZJ  O14  S12  O13  117.89  3.000
 RZJ  O13  S12  N15  112.69  3.000
 RZJ  O14  S12  N15  105.68  3.000
 RZJ  O13  S12  C09  108.34  3.000
 RZJ  N15  S12  C09  101.23  3.000
 RZJ  O14  S12  C09  109.73  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
 RZJ  CONST_01  C07  C08  C09  C10    0.00   0.0  0
 RZJ  CONST_02  C07  C06  C11  C10    0.00   0.0  0
 RZJ  CONST_03  C09  C08  C07  C06    0.00   0.0  0
 RZJ  CONST_04  C09  C10  C11  C06    0.00   0.0  0
 RZJ  CONST_05  C11  C06  C07  C08    0.00   0.0  0
 RZJ  CONST_06  C11  C10  C09  C08    0.00   0.0  0
 RZJ  CONST_07  S12  C09  C08  C07  180.00   0.0  0
 RZJ  CONST_08  S12  C09  C10  C11  180.00   0.0  0
 RZJ  CONST_09  H12  C08  C09  C10  180.00   0.0  0
 RZJ  CONST_10  H11  C07  C06  C05    0.00   0.0  0
 RZJ  CONST_11  H1   C10  C11  C06  180.00   0.0  0
 RZJ  Var_01    C03  N02  C11  C10  170.20  30.0  1
 RZJ  Var_02    C06  C05  C04  C03   50.08  30.0  1
 RZJ  Var_03    C07  C06  C05  C04  157.03  30.0  1
 RZJ  Var_04    C11  N02  C03  C04   38.95  30.0  1
 RZJ  Var_05    N02  C03  C04  C05  -58.31  30.0  1
 RZJ  Var_06    O14  S12  C09  C10  146.52  30.0  2
 RZJ  Var_07    H2   C01  N02  C03   20.65  30.0  3
 RZJ  Var_08    H13  N15  S12  C09   71.98  30.0  3

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
 RZJ  plan-1  C10  0.020
 RZJ  plan-1  C05  0.020
 RZJ  plan-1  C06  0.020
 RZJ  plan-1  C07  0.020
 RZJ  plan-1  C08  0.020
 RZJ  plan-1  C09  0.020
 RZJ  plan-1  C11  0.020
 RZJ  plan-1  N02  0.020
 RZJ  plan-1  S12  0.020
 RZJ  plan-1  H1   0.020
 RZJ  plan-1  H11  0.020
 RZJ  plan-1  H12  0.020

