# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 21:22:28 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1csc(n1)c2[nH]cnc2
#
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
 ZQA  ZQA  4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole  ligand  21  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZQA
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
 ZQA  N12  N  NR15  0  -0.607  62.7644  -51.1932  26.1770
 ZQA  C01  C  CH3   0  -0.680  66.4026  -52.2824  20.6956
 ZQA  C03  C  CR5   0   0.363  64.7760  -51.4496  22.4540
 ZQA  C04  C  CR15  0  -0.577  64.2918  -50.4584  21.6575
 ZQA  S05  S  S2    0   0.242  63.0951  -49.5521  22.4897
 ZQA  C06  C  CR5   0  -0.017  63.3221  -50.5717  23.8661
 ZQA  N07  N  N     0  -0.418  64.2157  -51.4986  23.7018
 ZQA  C08  C  CR5   0   0.294  62.5718  -50.3966  25.0829
 ZQA  C09  C  CR15  0  -0.246  61.5854  -49.5158  25.4565
 ZQA  N10  N  N     0  -0.429  61.1880  -49.7660  26.7313
 ZQA  C11  C  CR15  0   0.099  61.9173  -50.7804  27.1334
 ZQA  H1   H  HNR5  0   0.423  63.4220  -51.9561  26.2408
 ZQA  H2   H  HCH3  0   0.243  67.1594  -53.0423  20.5052
 ZQA  H3   H  HCH3  0   0.228  65.6352  -52.3828  19.9273
 ZQA  H4   H  HCH3  0   0.228  66.8753  -51.3072  20.5724
 ZQA  H5   H  HCH2  0   0.248  65.3991  -53.4528  22.1983
 ZQA  H6   H  HCH2  0   0.247  66.6277  -52.3934  22.8329
 ZQA  H7   H  HCR5  0   0.301  64.5659  -50.2136  20.6438
 ZQA  H8   H  HCR5  0   0.266  61.1502  -48.7238  24.8650
 ZQA  H10  H  HCR5  0   0.286  61.8706  -51.2505  28.1034
 ZQA  C02  C  CH2   0  -0.494  65.8258  -52.4514  22.0914

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
 ZQA  C01  C02  single    1.520  0.020  1.520
 ZQA  C04  C03  aromatic  1.361  0.020  1.361
 ZQA  C04  S05  aromatic  1.716  0.020  1.716
 ZQA  C02  C03  single    1.496  0.020  1.496
 ZQA  C03  N07  aromatic  1.369  0.020  1.369
 ZQA  S05  C06  aromatic  1.728  0.020  1.728
 ZQA  N07  C06  aromatic  1.298  0.020  1.298
 ZQA  C06  C08  single    1.440  0.020  1.440
 ZQA  C08  C09  aromatic  1.374  0.020  1.374
 ZQA  C08  N12  aromatic  1.367  0.020  1.367
 ZQA  C09  N10  aromatic  1.359  0.020  1.359
 ZQA  N12  C11  aromatic  1.343  0.020  1.343
 ZQA  N10  C11  aromatic  1.313  0.020  1.313
 ZQA  N12  H1   single    0.860  0.020  1.020
 ZQA  C01  H2   single    0.970  0.020  1.090
 ZQA  C01  H3   single    0.970  0.020  1.090
 ZQA  C01  H4   single    0.970  0.020  1.090
 ZQA  C02  H5   single    0.970  0.020  1.090
 ZQA  C02  H6   single    0.970  0.020  1.090
 ZQA  C04  H7   single    0.930  0.020  1.080
 ZQA  C09  H8   single    0.930  0.020  1.080
 ZQA  C11  H10  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
 ZQA  H1   N12  C11  126.76  3.000
 ZQA  H1   N12  C08  125.66  3.000
 ZQA  C11  N12  C08  107.58  3.000
 ZQA  H4   C01  H3   107.92  3.000
 ZQA  H4   C01  H2   107.63  3.000
 ZQA  H3   C01  H2   107.55  3.000
 ZQA  H4   C01  C02  111.57  3.000
 ZQA  H3   C01  C02  111.70  3.000
 ZQA  H2   C01  C02  110.29  3.000
 ZQA  N07  C03  C04  114.46  3.000
 ZQA  N07  C03  C02  118.97  3.000
 ZQA  C04  C03  C02  126.57  3.000
 ZQA  H7   C04  S05  120.87  3.000
 ZQA  H7   C04  C03  128.70  3.000
 ZQA  S05  C04  C03  110.42  3.000
 ZQA  C06  S05  C04   89.03  3.000
 ZQA  C08  C06  N07  123.54  3.000
 ZQA  C08  C06  S05  122.20  3.000
 ZQA  N07  C06  S05  114.27  3.000
 ZQA  C06  N07  C03  111.82  3.000
 ZQA  C09  C08  C06  132.97  3.000
 ZQA  C09  C08  N12  104.89  3.000
 ZQA  C06  C08  N12  122.14  3.000
 ZQA  H8   C09  N10  122.08  3.000
 ZQA  H8   C09  C08  127.61  3.000
 ZQA  N10  C09  C08  110.31  3.000
 ZQA  C11  N10  C09  105.50  3.000
 ZQA  H10  C11  N10  126.02  3.000
 ZQA  H10  C11  N12  122.27  3.000
 ZQA  N10  C11  N12  111.71  3.000
 ZQA  H6   C02  H5   105.56  3.000
 ZQA  H6   C02  C03  108.35  3.000
 ZQA  H5   C02  C03  108.41  3.000
 ZQA  H6   C02  C01  109.78  3.000
 ZQA  H5   C02  C01  109.85  3.000
 ZQA  C03  C02  C01  114.49  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
 ZQA  CONST_01  S05  C06  C08  N12  180.00   0.0  0
 ZQA  CONST_02  N07  C06  C08  N12    0.00   0.0  0
 ZQA  CONST_03  N10  C09  C08  N12    0.00   0.0  0
 ZQA  CONST_04  C09  N10  C11  N12    0.00   0.0  0
 ZQA  CONST_05  C06  S05  C04  C03    0.00   0.0  0
 ZQA  CONST_06  S05  C06  N07  C03    0.00   0.0  0
 ZQA  CONST_07  C08  C06  N07  C03  180.00   0.0  0
 ZQA  CONST_08  C06  N07  C03  C04    0.00   0.0  0
 ZQA  CONST_09  N07  C06  S05  C04    0.00   0.0  0
 ZQA  CONST_10  C08  C06  S05  C04  180.00   0.0  0
 ZQA  CONST_11  N07  C03  C04  S05    0.00   0.0  0
 ZQA  CONST_12  C09  C08  C06  S05    0.00   0.0  0
 ZQA  CONST_13  N10  C09  C08  C06  180.00   0.0  0
 ZQA  CONST_14  C11  N12  C08  C06  180.00   0.0  0
 ZQA  CONST_15  C09  C08  C06  N07  180.00   0.0  0
 ZQA  CONST_16  C11  N10  C09  C08    0.00   0.0  0
 ZQA  CONST_17  N10  C11  N12  C08    0.00   0.0  0
 ZQA  CONST_18  C11  N12  C08  C09    0.00   0.0  0
 ZQA  CONST_19  S05  C04  C03  C02  180.00   0.0  0
 ZQA  CONST_20  C06  N07  C03  C02  180.00   0.0  0
 ZQA  CONST_21  H8   C09  C08  N12  180.00   0.0  0
 ZQA  CONST_22  H7   C04  S05  C06  180.00   0.0  0
 ZQA  CONST_23  H1   N12  C08  C06    0.00   0.0  0
 ZQA  CONST_24  H10  C11  N12  C08  180.00   0.0  0
 ZQA  Var_01    C04  C03  C02  C01    1.61  30.0  2
 ZQA  Var_02    H2   C01  C02  C03  179.83  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
 ZQA  plan-1  C03  0.020
 ZQA  plan-1  C04  0.020
 ZQA  plan-1  S05  0.020
 ZQA  plan-1  C06  0.020
 ZQA  plan-1  N07  0.020
 ZQA  plan-1  C08  0.020
 ZQA  plan-1  H7   0.020
 ZQA  plan-1  C02  0.020
 ZQA  plan-2  N12  0.020
 ZQA  plan-2  C06  0.020
 ZQA  plan-2  C08  0.020
 ZQA  plan-2  C09  0.020
 ZQA  plan-2  N10  0.020
 ZQA  plan-2  C11  0.020
 ZQA  plan-2  H1   0.020
 ZQA  plan-2  H8   0.020
 ZQA  plan-2  H10  0.020

