# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 03:43:55 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3
#
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
 ZQC  ZQC  4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide  ligand  35  22  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZQC
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
 ZQC  C10  C  CR5   0   0.292  -1.2877  -0.5404   0.0127
 ZQC  N12  N  NH1   0  -0.732   0.0179  -0.1176  -0.0019
 ZQC  C13  C  C     0   0.588   1.0927  -0.9546   0.0272
 ZQC  C15  C  CR16  0  -0.237   3.5393  -1.1895  -0.0096
 ZQC  C17  C  CR6   0  -0.109   5.0554   0.6798   0.0119
 ZQC  C21  C  CH3   0  -0.799   7.7797   0.0309  -0.0160
 ZQC  C01  C  CR16  0  -0.154  -5.9080   2.5004  -0.0472
 ZQC  C02  C  CR16  0  -0.321  -7.0890   1.7754  -0.0286
 ZQC  C03  C  CR16  0  -0.078  -7.0012   0.3898   0.0026
 ZQC  N04  N  N     0  -0.430  -5.8531  -0.2690   0.0156
 ZQC  C05  C  CR6   0   0.179  -4.7178   0.4288  -0.0025
 ZQC  C06  C  CR16  0  -0.313  -4.7000   1.8215  -0.0345
 ZQC  C07  C  CR5   0   0.335  -3.4717  -0.3464   0.0134
 ZQC  C08  C  CR15  0  -0.552  -3.3925  -1.7034   0.0475
 ZQC  S09  S  S2    0   0.256  -1.7510  -2.2085   0.0559
 ZQC  N11  N  N     0  -0.456  -2.2666   0.3023  -0.0062
 ZQC  C14  C  CR6   0  -0.068   2.4380  -0.3367   0.0204
 ZQC  C16  C  CR16  0  -0.246   4.8314  -0.6958  -0.0151
 ZQC  C18  C  CR16  0  -0.244   3.9552   1.5426   0.0440
 ZQC  C19  C  CR16  0  -0.277   2.6701   1.0408   0.0482
 ZQC  O22  O  O     0  -0.455   0.9255  -2.1630   0.0556
 ZQC  H1   H  HNH1  0   0.434   0.1323   0.8843  -0.0338
 ZQC  H2   H  HCR6  0   0.270   3.3913  -2.2605  -0.0301
 ZQC  H3   H  HCH3  0   0.280   7.6732  -0.5633  -0.9213
 ZQC  H4   H  HCH3  0   0.300   8.7760   0.4683  -0.0041
 ZQC  H5   H  HCH3  0   0.280   7.6673  -0.5994   0.8637
 ZQC  H6   H  HCR6  0   0.274  -5.9238   3.5819  -0.0712
 ZQC  H7   H  HCR6  0   0.272  -8.0538   2.2630  -0.0380
 ZQC  H8   H  HCR6  0   0.263  -7.9021  -0.2137   0.0180
 ZQC  H9   H  HCR6  0   0.270  -3.7621   2.3582  -0.0492
 ZQC  H10  H  HCR5  0   0.301  -4.2003  -2.4164   0.0677
 ZQC  H11  H  HCR6  0   0.275   5.6528  -1.3967  -0.0402
 ZQC  H12  H  HCR6  0   0.277   4.1029   2.6149   0.0674
 ZQC  H13  H  HCR6  0   0.258   1.8628   1.7606   0.0779
 ZQC  S20  S  S2    0   0.069   6.6388   1.4243   0.0097

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
 ZQC  S20  C17  single    1.750  0.020  1.750
 ZQC  S20  C21  single    1.801  0.020  1.801
 ZQC  C03  N04  aromatic  1.324  0.020  1.324
 ZQC  C03  C02  aromatic  1.389  0.020  1.389
 ZQC  C16  C15  aromatic  1.383  0.020  1.383
 ZQC  C16  C17  aromatic  1.394  0.020  1.394
 ZQC  N04  C05  aromatic  1.333  0.020  1.333
 ZQC  C15  C14  aromatic  1.393  0.020  1.393
 ZQC  C17  C18  aromatic  1.398  0.020  1.398
 ZQC  C02  C01  aromatic  1.386  0.020  1.386
 ZQC  N11  C10  aromatic  1.292  0.020  1.292
 ZQC  N11  C07  aromatic  1.369  0.020  1.369
 ZQC  C05  C07  single    1.468  0.020  1.468
 ZQC  C05  C06  aromatic  1.393  0.020  1.393
 ZQC  N12  C10  single    1.372  0.020  1.372
 ZQC  N12  C13  single    1.363  0.020  1.363
 ZQC  C14  C13  single    1.480  0.020  1.480
 ZQC  C14  C19  aromatic  1.397  0.020  1.397
 ZQC  C18  C19  aromatic  1.380  0.020  1.380
 ZQC  C01  C06  aromatic  1.386  0.020  1.386
 ZQC  C10  S09  aromatic  1.732  0.020  1.732
 ZQC  C07  C08  aromatic  1.360  0.020  1.360
 ZQC  C13  O22  double    1.220  0.020  1.220
 ZQC  C08  S09  aromatic  1.717  0.020  1.717
 ZQC  N12  H1   single    0.860  0.020  1.020
 ZQC  C15  H2   single    0.930  0.020  1.080
 ZQC  C21  H3   single    0.970  0.020  1.090
 ZQC  C21  H4   single    0.970  0.020  1.090
 ZQC  C21  H5   single    0.970  0.020  1.090
 ZQC  C01  H6   single    0.930  0.020  1.080
 ZQC  C02  H7   single    0.930  0.020  1.080
 ZQC  C03  H8   single    0.930  0.020  1.080
 ZQC  C06  H9   single    0.930  0.020  1.080
 ZQC  C08  H10  single    0.930  0.020  1.080
 ZQC  C16  H11  single    0.930  0.020  1.080
 ZQC  C18  H12  single    0.930  0.020  1.080
 ZQC  C19  H13  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
 ZQC  N11  C10  S09  115.22  3.000
 ZQC  S09  C10  N12  123.47  3.000
 ZQC  N11  C10  N12  121.32  3.000
 ZQC  H1   N12  C13  121.41  3.000
 ZQC  H1   N12  C10  114.46  3.000
 ZQC  C13  N12  C10  124.12  3.000
 ZQC  O22  C13  C14  122.54  3.000
 ZQC  O22  C13  N12  120.05  3.000
 ZQC  C14  C13  N12  117.41  3.000
 ZQC  H2   C15  C16  118.77  3.000
 ZQC  H2   C15  C14  119.89  3.000
 ZQC  C16  C15  C14  121.33  3.000
 ZQC  S20  C17  C18  116.71  3.000
 ZQC  C18  C17  C16  118.87  3.000
 ZQC  S20  C17  C16  124.42  3.000
 ZQC  H5   C21  H4   108.57  3.000
 ZQC  H5   C21  H3   110.25  3.000
 ZQC  H4   C21  H3   108.56  3.000
 ZQC  H5   C21  S20  111.79  3.000
 ZQC  H4   C21  S20  105.60  3.000
 ZQC  H3   C21  S20  111.86  3.000
 ZQC  H6   C01  C06  120.18  3.000
 ZQC  H6   C01  C02  120.71  3.000
 ZQC  C06  C01  C02  119.11  3.000
 ZQC  H7   C02  C03  120.44  3.000
 ZQC  H7   C02  C01  121.63  3.000
 ZQC  C03  C02  C01  117.93  3.000
 ZQC  H8   C03  N04  116.32  3.000
 ZQC  H8   C03  C02  120.21  3.000
 ZQC  N04  C03  C02  123.48  3.000
 ZQC  C05  N04  C03  118.56  3.000
 ZQC  C07  C05  C06  121.16  3.000
 ZQC  C06  C05  N04  122.31  3.000
 ZQC  C07  C05  N04  116.53  3.000
 ZQC  H9   C06  C05  120.52  3.000
 ZQC  H9   C06  C01  120.87  3.000
 ZQC  C05  C06  C01  118.61  3.000
 ZQC  N11  C07  C08  114.97  3.000
 ZQC  C08  C07  C05  125.23  3.000
 ZQC  N11  C07  C05  119.80  3.000
 ZQC  H10  C08  S09  121.45  3.000
 ZQC  H10  C08  C07  128.11  3.000
 ZQC  S09  C08  C07  110.44  3.000
 ZQC  C08  S09  C10   88.41  3.000
 ZQC  C07  N11  C10  110.96  3.000
 ZQC  C19  C14  C15  118.20  3.000
 ZQC  C19  C14  C13  124.22  3.000
 ZQC  C15  C14  C13  117.58  3.000
 ZQC  H11  C16  C17  121.24  3.000
 ZQC  H11  C16  C15  118.61  3.000
 ZQC  C17  C16  C15  120.15  3.000
 ZQC  H12  C18  C19  119.16  3.000
 ZQC  H12  C18  C17  120.28  3.000
 ZQC  C19  C18  C17  120.56  3.000
 ZQC  H13  C19  C18  116.94  3.000
 ZQC  H13  C19  C14  122.18  3.000
 ZQC  C18  C19  C14  120.88  3.000
 ZQC  C21  S20  C17  104.13  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
 ZQC  CONST_01  C05  C07  N11  C10   180.00   0.0  0
 ZQC  CONST_02  C08  C07  N11  C10     0.00   0.0  0
 ZQC  CONST_03  C07  C08  S09  C10     0.00   0.0  0
 ZQC  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 ZQC  CONST_05  C18  C19  C14  C15     0.00   0.0  0
 ZQC  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 ZQC  CONST_07  C14  C19  C18  C17     0.00   0.0  0
 ZQC  CONST_08  N04  C03  C02  C01     0.00   0.0  0
 ZQC  CONST_09  N04  C05  C06  C01     0.00   0.0  0
 ZQC  CONST_10  C07  C05  C06  C01   180.00   0.0  0
 ZQC  CONST_11  C05  N04  C03  C02     0.00   0.0  0
 ZQC  CONST_12  C05  C06  C01  C02     0.00   0.0  0
 ZQC  CONST_13  C07  C05  N04  C03   180.00   0.0  0
 ZQC  CONST_14  C06  C05  N04  C03     0.00   0.0  0
 ZQC  CONST_15  C06  C01  C02  C03     0.00   0.0  0
 ZQC  CONST_16  N11  C07  C05  N04   180.00   0.0  0
 ZQC  CONST_17  C08  C07  C05  N04     0.00   0.0  0
 ZQC  CONST_18  S09  C08  C07  C05   180.00   0.0  0
 ZQC  CONST_19  N11  C07  C05  C06     0.00   0.0  0
 ZQC  CONST_20  C08  C07  C05  C06   180.00   0.0  0
 ZQC  CONST_21  S09  C10  N11  C07     0.00   0.0  0
 ZQC  CONST_22  N11  C10  S09  C08     0.00   0.0  0
 ZQC  CONST_23  N11  C07  C08  S09     0.00   0.0  0
 ZQC  CONST_24  C19  C14  C15  C16     0.00   0.0  0
 ZQC  CONST_25  C19  C18  C17  C16     0.00   0.0  0
 ZQC  CONST_26  C07  N11  C10  N12   180.00   0.0  0
 ZQC  CONST_27  C08  S09  C10  N12   180.00   0.0  0
 ZQC  CONST_28  C16  C15  C14  C13   180.00   0.0  0
 ZQC  CONST_29  C18  C19  C14  C13   180.00   0.0  0
 ZQC  CONST_30  S20  C17  C16  C15   180.00   0.0  0
 ZQC  CONST_31  S20  C17  C18  C19   180.00   0.0  0
 ZQC  CONST_32  H10  C08  S09  C10   180.00   0.0  0
 ZQC  CONST_33  H13  C19  C14  C15   180.00   0.0  0
 ZQC  CONST_34  H2   C15  C16  C17   180.00   0.0  0
 ZQC  CONST_35  H8   C03  C02  C01   180.00   0.0  0
 ZQC  CONST_36  H9   C06  C01  C02   180.00   0.0  0
 ZQC  CONST_37  H6   C01  C02  C03   180.00   0.0  0
 ZQC  CONST_38  H7   C02  C03  N04   180.00   0.0  0
 ZQC  CONST_39  H11  C16  C15  C14   180.00   0.0  0
 ZQC  CONST_40  H12  C18  C19  C14   180.00   0.0  0
 ZQC  CONST_41  C14  C13  N12  C10   180.00   0.0  0
 ZQC  CONST_42  N11  C10  N12  C13   180.00   0.0  0
 ZQC  CONST_43  S09  C10  N12  C13     0.00   0.0  0
 ZQC  CONST_44  H1   N12  C10  S09   180.00   0.0  0
 ZQC  CONST_45  O22  C13  N12  C10     0.00   0.0  0
 ZQC  Var_01    C15  C14  C13  N12  -177.23  30.0  2
 ZQC  Var_02    C16  C17  S20  C21    -0.57  30.0  2
 ZQC  Var_03    H3   C21  S20  C17    62.84  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
 ZQC  plan-1  C10  0.020
 ZQC  plan-1  N12  0.020
 ZQC  plan-1  C05  0.020
 ZQC  plan-1  C07  0.020
 ZQC  plan-1  C08  0.020
 ZQC  plan-1  S09  0.020
 ZQC  plan-1  N11  0.020
 ZQC  plan-1  H10  0.020
 ZQC  plan-2  C01  0.020
 ZQC  plan-2  C02  0.020
 ZQC  plan-2  C03  0.020
 ZQC  plan-2  N04  0.020
 ZQC  plan-2  C05  0.020
 ZQC  plan-2  C06  0.020
 ZQC  plan-2  C07  0.020
 ZQC  plan-2  H6   0.020
 ZQC  plan-2  H7   0.020
 ZQC  plan-2  H8   0.020
 ZQC  plan-2  H9   0.020
 ZQC  plan-3  C13  0.020
 ZQC  plan-3  C15  0.020
 ZQC  plan-3  C17  0.020
 ZQC  plan-3  C14  0.020
 ZQC  plan-3  C16  0.020
 ZQC  plan-3  C18  0.020
 ZQC  plan-3  C19  0.020
 ZQC  plan-3  H2   0.020
 ZQC  plan-3  H11  0.020
 ZQC  plan-3  H12  0.020
 ZQC  plan-3  H13  0.020
 ZQC  plan-3  S20  0.020
 ZQC  plan-4  C10  0.020
 ZQC  plan-4  N12  0.020
 ZQC  plan-4  C13  0.020
 ZQC  plan-4  C14  0.020
 ZQC  plan-4  O22  0.020
 ZQC  plan-4  H1   0.020

