# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:28:29 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 8-(dioxidosulfanyl)-3-methylquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnc2c(cccc2[SH](=O)=O)c1
#
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
 MQI  MQI  8-(dioxidosulfanyl)-3-methylquinoline  ligand  23  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MQI
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
 MQI  S     S  SH1   0   1.065  -2.7625  -0.7052  -0.2921
 MQI  O1    O  OS    0  -0.667  -1.9114  -1.6380   0.4404
 MQI  O2    O  OS    0  -0.666  -3.2752  -1.1010  -1.5979
 MQI  C1    C  CR16  0  -0.079  -4.6371   2.9689  -1.2360
 MQI  C2    C  CR6   0   0.017  -4.0537   4.2443  -1.4469
 MQI  C3    C  CR16  0  -0.227  -2.6955   4.3396  -1.3107
 MQI  C4    C  CR66  0   0.100  -1.9359   3.1978  -0.9736
 MQI  C5    C  CR16  0  -0.293  -0.5334   3.2182  -0.8086
 MQI  C6    C  CR16  0  -0.253   0.1466   2.0804  -0.4653
 MQI  C7    C  CR16  0  -0.239  -0.5409   0.8673  -0.2710
 MQI  C8    C  CR6   0  -0.296  -1.8979   0.8296  -0.4440
 MQI  C9    C  CR66  0   0.291  -2.6331   1.9832  -0.7982
 MQI  N     N  N     0  -0.440  -3.9726   1.8885  -0.9301
 MQI  H1    H  HCR6  0   0.271  -5.7140   2.8629  -1.3296
 MQI  H3    H  HCR6  0   0.274  -2.1897   5.2870  -1.4574
 MQI  H5    H  HCR6  0   0.278   0.0007   4.1489  -0.9540
 MQI  H6    H  HCR6  0   0.280   1.2199   2.1050  -0.3383
 MQI  H7    H  HCR6  0   0.293   0.0085  -0.0195   0.0153
 MQI  H101  H  HCH3  0   0.256  -5.7074   5.5524  -1.0555
 MQI  H102  H  HCH3  0   0.254  -4.3464   6.3298  -1.8654
 MQI  H103  H  HCH3  0   0.257  -5.4169   5.2520  -2.7605
 MQI  HS1   H  HSH1  0   0.251  -3.8063  -0.3647   0.5001
 MQI  C10   C  CH3   0  -0.726  -4.9235   5.4092  -1.8002

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
 MQI  S    O1    double    1.460  0.020  1.460
 MQI  S    O2    double    1.458  0.020  1.458
 MQI  S    C8    single    1.768  0.020  1.768
 MQI  C1   C2    aromatic  1.418  0.020  1.418
 MQI  C1   N     aromatic  1.305  0.020  1.305
 MQI  C1   H1    single    0.930  0.020  1.080
 MQI  C2   C3    aromatic  1.368  0.020  1.368
 MQI  C2   C10   single    1.496  0.020  1.496
 MQI  C3   C4    aromatic  1.412  0.020  1.412
 MQI  C3   H3    single    0.930  0.020  1.080
 MQI  C4   C5    aromatic  1.412  0.020  1.412
 MQI  C4   C9    aromatic  1.411  0.020  1.411
 MQI  C5   C6    aromatic  1.369  0.020  1.369
 MQI  C5   H5    single    0.930  0.020  1.080
 MQI  C6   C7    aromatic  1.408  0.020  1.408
 MQI  C6   H6    single    0.930  0.020  1.080
 MQI  C7   C8    aromatic  1.368  0.020  1.368
 MQI  C7   H7    single    0.930  0.020  1.080
 MQI  C8   C9    aromatic  1.413  0.020  1.413
 MQI  C9   N     aromatic  1.349  0.020  1.349
 MQI  C10  H101  single    0.970  0.020  1.090
 MQI  C10  H102  single    0.970  0.020  1.090
 MQI  C10  H103  single    0.970  0.020  1.090
 MQI  HS1  S     single    1.200  0.020  1.300

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
 MQI  HS1   S    C8    102.06  3.000
 MQI  HS1   S    O2    108.74  3.000
 MQI  C8    S    O2    109.31  3.000
 MQI  HS1   S    O1    108.46  3.000
 MQI  C8    S    O1    108.22  3.000
 MQI  O2    S    O1    118.76  3.000
 MQI  H1    C1   N     116.38  3.000
 MQI  H1    C1   C2    118.87  3.000
 MQI  N     C1   C2    124.75  3.000
 MQI  C10   C2   C3    123.12  3.000
 MQI  C10   C2   C1    119.75  3.000
 MQI  C3    C2   C1    117.13  3.000
 MQI  H3    C3   C4    119.21  3.000
 MQI  H3    C3   C2    120.70  3.000
 MQI  C4    C3   C2    120.09  3.000
 MQI  C9    C4   C5    119.24  3.000
 MQI  C9    C4   C3    117.37  3.000
 MQI  C5    C4   C3    123.39  3.000
 MQI  H5    C5   C6    120.19  3.000
 MQI  H5    C5   C4    119.11  3.000
 MQI  C6    C5   C4    120.70  3.000
 MQI  H6    C6   C7    119.22  3.000
 MQI  H6    C6   C5    120.24  3.000
 MQI  C7    C6   C5    120.54  3.000
 MQI  H7    C7   C8    120.96  3.000
 MQI  H7    C7   C6    119.66  3.000
 MQI  C8    C7   C6    119.38  3.000
 MQI  C9    C8   C7    121.68  3.000
 MQI  C9    C8   S     118.41  3.000
 MQI  C7    C8   S     119.86  3.000
 MQI  N     C9   C8    118.93  3.000
 MQI  N     C9   C4    122.59  3.000
 MQI  C8    C9   C4    118.47  3.000
 MQI  C9    N    C1    118.06  3.000
 MQI  H103  C10  H102  107.99  3.000
 MQI  H103  C10  H101  107.14  3.000
 MQI  H102  C10  H101  108.11  3.000
 MQI  H103  C10  C2    111.01  3.000
 MQI  H102  C10  C2    111.37  3.000
 MQI  H101  C10  C2    111.03  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
 MQI  CONST_01  C4    C3   C2  C1     0.00   0.0  0
 MQI  CONST_02  C4    C9   N   C1     0.00   0.0  0
 MQI  CONST_03  C8    C9   N   C1   180.00   0.0  0
 MQI  CONST_04  C9    N    C1  C2     0.00   0.0  0
 MQI  CONST_05  C5    C4   C3  C2   180.00   0.0  0
 MQI  CONST_06  C9    C4   C3  C2     0.00   0.0  0
 MQI  CONST_07  N     C1   C2  C3     0.00   0.0  0
 MQI  CONST_08  C6    C5   C4  C3   180.00   0.0  0
 MQI  CONST_09  C8    C9   C4  C3   180.00   0.0  0
 MQI  CONST_10  N     C9   C4  C3     0.00   0.0  0
 MQI  CONST_11  C7    C6   C5  C4     0.00   0.0  0
 MQI  CONST_12  C7    C8   C9  C4     0.00   0.0  0
 MQI  CONST_13  C8    C9   C4  C5     0.00   0.0  0
 MQI  CONST_14  N     C9   C4  C5   180.00   0.0  0
 MQI  CONST_15  C8    C7   C6  C5     0.00   0.0  0
 MQI  CONST_16  C9    C4   C5  C6     0.00   0.0  0
 MQI  CONST_17  C9    C8   C7  C6     0.00   0.0  0
 MQI  CONST_18  N     C9   C8  C7   180.00   0.0  0
 MQI  CONST_19  C6    C7   C8  S    180.00   0.0  0
 MQI  CONST_20  C4    C9   C8  S    180.00   0.0  0
 MQI  CONST_21  N     C9   C8  S      0.00   0.0  0
 MQI  CONST_22  C10   C2   C3  C4   180.00   0.0  0
 MQI  CONST_23  N     C1   C2  C10  180.00   0.0  0
 MQI  CONST_24  H3    C3   C2  C1   180.00   0.0  0
 MQI  CONST_25  H1    C1   C2  C3   180.00   0.0  0
 MQI  CONST_26  H5    C5   C4  C3     0.00   0.0  0
 MQI  CONST_27  H6    C6   C5  C4   180.00   0.0  0
 MQI  CONST_28  H7    C7   C6  C5   180.00   0.0  0
 MQI  Var_01    C7    C8   S   O1    18.83  30.0  2
 MQI  Var_02    H101  C10  C2  C1    55.66  30.0  2

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
 MQI  plan-1  S    0.020
 MQI  plan-1  C1   0.020
 MQI  plan-1  C2   0.020
 MQI  plan-1  C3   0.020
 MQI  plan-1  C4   0.020
 MQI  plan-1  C5   0.020
 MQI  plan-1  C6   0.020
 MQI  plan-1  C7   0.020
 MQI  plan-1  C8   0.020
 MQI  plan-1  C9   0.020
 MQI  plan-1  N    0.020
 MQI  plan-1  H1   0.020
 MQI  plan-1  H3   0.020
 MQI  plan-1  H5   0.020
 MQI  plan-1  H6   0.020
 MQI  plan-1  H7   0.020
 MQI  plan-1  C10  0.020

