# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 19:54:16 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: N-quinolin-8-ylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1cccc2cccnc12
#
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
 QMS  QMS  N-quinolin-8-ylmethanesulfonamide  ligand  25  15  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QMS
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
 QMS  O2   O  OS    0  -0.653   3.0464   1.0395   0.1378
 QMS  S1   S  S     0   1.314   2.4967  -0.3051   0.1187
 QMS  O1   O  OS    0  -0.662   3.3200  -1.4038  -0.3564
 QMS  C7   C  CH3   0  -0.797   1.8931  -0.6829   1.7476
 QMS  N1   N  NC1   0  -0.796   1.1549  -0.2967  -0.8789
 QMS  C3   C  CR6   0   0.228   0.0733   0.5563  -0.5702
 QMS  C2   C  CR16  0  -0.285   0.1773   1.9223  -0.6334
 QMS  C4   C  CR66  0   0.201  -1.1676  -0.0468  -0.2224
 QMS  N2   N  N     0  -0.446  -1.2356  -1.3953  -0.1958
 QMS  C8   C  CR16  0  -0.065  -2.3771  -1.9542   0.1050
 QMS  C9   C  CR16  0  -0.330  -3.5466  -1.2273   0.4082
 QMS  C10  C  CR16  0  -0.179  -3.4937   0.1375   0.3882
 QMS  C5   C  CR66  0   0.083  -2.2786   0.7802   0.0636
 QMS  C6   C  CR16  0  -0.318  -2.1338   2.1836   0.0223
 QMS  C1   C  CR16  0  -0.256  -0.9295   2.7351  -0.3197
 QMS  H71  H  HCH3  0   0.292   1.1374   0.0446   2.0370
 QMS  H72  H  HCH3  0   0.297   1.4786  -1.6879   1.7549
 QMS  H73  H  HCH3  0   0.313   2.7369  -0.6238   2.4328
 QMS  HN1  H  HNC1  0   0.414   0.8407  -1.2536  -1.0337
 QMS  H2   H  HCR6  0   0.278   1.1082   2.3813  -0.9333
 QMS  H8   H  HCR6  0   0.272  -2.4037  -3.0383   0.1125
 QMS  H9   H  HCR6  0   0.278  -4.4588  -1.7540   0.6506
 QMS  H10  H  HCR6  0   0.279  -4.3690   0.7336   0.6152
 QMS  H6   H  HCR6  0   0.267  -2.9840   2.8126   0.2548
 QMS  H1   H  HCR6  0   0.270  -0.8197   3.8101  -0.3665

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
 QMS  O2   S1   double    1.453  0.020  1.453
 QMS  S1   O1   double    1.453  0.020  1.453
 QMS  S1   C7   single    1.778  0.020  1.778
 QMS  S1   N1   single    1.672  0.020  1.672
 QMS  C7   H71  single    0.970  0.020  1.090
 QMS  C7   H72  single    0.970  0.020  1.090
 QMS  C7   H73  single    0.970  0.020  1.090
 QMS  N1   C3   single    1.412  0.020  1.412
 QMS  N1   HN1  single    0.890  0.020  1.040
 QMS  C3   C2   aromatic  1.371  0.020  1.371
 QMS  C3   C4   aromatic  1.423  0.020  1.423
 QMS  C2   C1   aromatic  1.409  0.020  1.409
 QMS  C2   H2   single    0.930  0.020  1.080
 QMS  C4   N2   aromatic  1.350  0.020  1.350
 QMS  C4   C5   aromatic  1.414  0.020  1.414
 QMS  N2   C8   aromatic  1.306  0.020  1.306
 QMS  C8   C9   aromatic  1.410  0.020  1.410
 QMS  C8   H8   single    0.930  0.020  1.080
 QMS  C9   C10  aromatic  1.366  0.020  1.366
 QMS  C9   H9   single    0.930  0.020  1.080
 QMS  C10  C5   aromatic  1.412  0.020  1.412
 QMS  C10  H10  single    0.930  0.020  1.080
 QMS  C5   C6   aromatic  1.411  0.020  1.411
 QMS  C6   C1   aromatic  1.368  0.020  1.368
 QMS  C6   H6   single    0.930  0.020  1.080
 QMS  C1   H1   single    0.930  0.020  1.080

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
 QMS  N1   S1   C7   105.98  3.000
 QMS  N1   S1   O1   105.28  3.000
 QMS  C7   S1   O1   109.35  3.000
 QMS  N1   S1   O2   107.87  3.000
 QMS  C7   S1   O2   108.24  3.000
 QMS  O1   S1   O2   119.33  3.000
 QMS  H73  C7   H72  109.97  3.000
 QMS  H73  C7   H71  109.55  3.000
 QMS  H72  C7   H71  110.58  3.000
 QMS  H73  C7   S1   107.58  3.000
 QMS  H72  C7   S1   109.39  3.000
 QMS  H71  C7   S1   109.72  3.000
 QMS  HN1  N1   C3   111.37  3.000
 QMS  HN1  N1   S1   109.47  3.000
 QMS  C3   N1   S1   119.17  3.000
 QMS  C4   C3   C2   119.97  3.000
 QMS  C4   C3   N1   117.75  3.000
 QMS  C2   C3   N1   122.25  3.000
 QMS  H2   C2   C1   119.58  3.000
 QMS  H2   C2   C3   120.09  3.000
 QMS  C1   C2   C3   120.32  3.000
 QMS  C5   C4   N2   122.71  3.000
 QMS  C5   C4   C3   119.12  3.000
 QMS  N2   C4   C3   118.16  3.000
 QMS  C8   N2   C4   118.41  3.000
 QMS  H8   C8   C9   119.57  3.000
 QMS  H8   C8   N2   116.79  3.000
 QMS  C9   C8   N2   123.63  3.000
 QMS  H9   C9   C10  121.52  3.000
 QMS  H9   C9   C8   119.80  3.000
 QMS  C10  C9   C8   118.67  3.000
 QMS  H10  C10  C5   119.54  3.000
 QMS  H10  C10  C9   121.04  3.000
 QMS  C5   C10  C9   119.43  3.000
 QMS  C6   C5   C10  123.19  3.000
 QMS  C6   C5   C4   119.67  3.000
 QMS  C10  C5   C4   117.14  3.000
 QMS  H6   C6   C1   120.71  3.000
 QMS  H6   C6   C5   119.39  3.000
 QMS  C1   C6   C5   119.90  3.000
 QMS  H1   C1   C6   120.05  3.000
 QMS  H1   C1   C2   118.96  3.000
 QMS  C6   C1   C2   120.98  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
 QMS  CONST_01  C6   C1   C2   C3     0.00   0.0  0
 QMS  CONST_02  C8   N2   C4   C3   180.00   0.0  0
 QMS  CONST_03  C10  C5   C4   C3   180.00   0.0  0
 QMS  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 QMS  CONST_05  N2   C4   C3   C2   180.00   0.0  0
 QMS  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 QMS  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 QMS  CONST_08  C1   C2   C3   C4     0.00   0.0  0
 QMS  CONST_09  C9   C8   N2   C4     0.00   0.0  0
 QMS  CONST_10  C9   C10  C5   C4     0.00   0.0  0
 QMS  CONST_11  C1   C6   C5   C4     0.00   0.0  0
 QMS  CONST_12  C10  C5   C4   N2     0.00   0.0  0
 QMS  CONST_13  C6   C5   C4   N2   180.00   0.0  0
 QMS  CONST_14  C10  C9   C8   N2     0.00   0.0  0
 QMS  CONST_15  C5   C4   N2   C8     0.00   0.0  0
 QMS  CONST_16  C5   C10  C9   C8     0.00   0.0  0
 QMS  CONST_17  C6   C5   C10  C9   180.00   0.0  0
 QMS  CONST_18  C1   C6   C5   C10  180.00   0.0  0
 QMS  CONST_19  C1   C2   C3   N1   180.00   0.0  0
 QMS  CONST_20  N2   C4   C3   N1     0.00   0.0  0
 QMS  CONST_21  C5   C4   C3   N1   180.00   0.0  0
 QMS  CONST_22  H1   C1   C2   C3   180.00   0.0  0
 QMS  CONST_23  H6   C6   C1   C2   180.00   0.0  0
 QMS  CONST_24  H2   C2   C3   C4   180.00   0.0  0
 QMS  CONST_25  H8   C8   N2   C4   180.00   0.0  0
 QMS  CONST_26  H10  C10  C5   C4   180.00   0.0  0
 QMS  CONST_27  H9   C9   C8   N2   180.00   0.0  0
 QMS  Var_01    C3   N1   S1   O2   -59.50  30.0  3
 QMS  Var_02    H71  C7   S1   O2    58.64  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
 QMS  plan-1  N1   0.020
 QMS  plan-1  C3   0.020
 QMS  plan-1  C2   0.020
 QMS  plan-1  C4   0.020
 QMS  plan-1  N2   0.020
 QMS  plan-1  C8   0.020
 QMS  plan-1  C9   0.020
 QMS  plan-1  C10  0.020
 QMS  plan-1  C5   0.020
 QMS  plan-1  C6   0.020
 QMS  plan-1  C1   0.020
 QMS  plan-1  H2   0.020
 QMS  plan-1  H8   0.020
 QMS  plan-1  H9   0.020
 QMS  plan-1  H10  0.020
 QMS  plan-1  H6   0.020
 QMS  plan-1  H1   0.020
 QMS  plan-2  S1   0.020
 QMS  plan-2  N1   0.020
 QMS  plan-2  C3   0.020
 QMS  plan-2  HN1  0.020

