# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:56:06 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2
#
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
 6P5  6P5  4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole  ligand  31  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6P5
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
 6P5  C10  C  CR6   0   0.079  -2.0937  -0.1114   0.0414
 6P5  C11  C  CR15  0  -0.095   5.0789   1.3372   0.2976
 6P5  C13  C  CR16  0  -0.269  -2.9582  -1.2042   0.1288
 6P5  C15  C  CR16  0  -0.277  -4.0174   1.3444  -0.0683
 6P5  C16  C  CH3   0  -0.759   2.0636  -2.6912   0.1925
 6P5  C17  C  CR6   0   0.091  -4.8860   0.2576   0.0143
 6P5  C18  C  CH3   0  -0.720  -6.3717   0.4514  -0.0330
 6P5  C1   C  CR5   0  -0.331   1.7761  -0.1558   0.0650
 6P5  S2   S  S2    0   0.250   0.4804   0.9794   0.0036
 6P5  N3   N  N     0  -0.410  -0.0884  -1.4975   0.1049
 6P5  C4   C  CR5   0   0.025  -0.6500  -0.3282   0.0536
 6P5  C5   C  CR5   0   0.364   1.2712  -1.4290   0.1162
 6P5  C6   C  CR5   0   0.399   3.1466   0.3077   0.0638
 6P5  N7   N  NR15  0  -0.501   4.1539  -0.3420  -0.5589
 6P5  N8   N  N     0  -0.254   5.3263   0.2624  -0.4296
 6P5  C9   C  CR15  0  -0.513   3.7221   1.4248   0.6397
 6P5  C12  C  CR16  0  -0.308  -2.6448   1.1664  -0.0565
 6P5  C14  C  CR16  0  -0.279  -4.3291  -1.0168   0.1164
 6P5  H1   H  HCR5  0   0.265   5.8777   2.0139   0.5595
 6P5  H2   H  HCR6  0   0.258  -2.5526  -2.2038   0.2111
 6P5  H3   H  HCR6  0   0.256  -4.4180   2.3482  -0.1429
 6P5  H4   H  HCH3  0   0.262   2.2207  -3.1218  -0.7986
 6P5  H5   H  HCH3  0   0.248   3.0407  -2.5327   0.6469
 6P5  H6   H  HCH3  0   0.265   1.5319  -3.4319   0.7875
 6P5  H7   H  HCH3  0   0.253  -6.7287   0.4484  -1.0652
 6P5  H8   H  HCH3  0   0.247  -6.8969  -0.3448   0.4934
 6P5  H9   H  HCH3  0   0.247  -6.6657   1.4037   0.4071
 6P5  H10  H  HNR5  0   0.425   4.0830  -1.1698  -1.1298
 6P5  H11  H  HCR5  0   0.272   3.2326   2.1780   1.2347
 6P5  H12  H  HCR6  0   0.255  -2.0083   2.0412  -0.1250
 6P5  H13  H  HCR6  0   0.255  -4.9806  -1.8793   0.1894

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
 6P5  C16  C5   single    1.492  0.020  1.492
 6P5  N7   N8   aromatic  1.325  0.020  1.325
 6P5  N7   C6   aromatic  1.351  0.020  1.351
 6P5  N8   C11  aromatic  1.321  0.020  1.321
 6P5  C5   N3   aromatic  1.361  0.020  1.361
 6P5  C5   C1   aromatic  1.371  0.020  1.371
 6P5  N3   C4   aromatic  1.298  0.020  1.298
 6P5  C6   C1   single    1.447  0.020  1.447
 6P5  C6   C9   aromatic  1.382  0.020  1.382
 6P5  C1   S2   aromatic  1.724  0.020  1.724
 6P5  C11  C9   aromatic  1.402  0.020  1.402
 6P5  C4   S2   aromatic  1.729  0.020  1.729
 6P5  C4   C10  single    1.460  0.020  1.460
 6P5  C12  C10  aromatic  1.395  0.020  1.395
 6P5  C12  C15  aromatic  1.384  0.020  1.384
 6P5  C10  C13  aromatic  1.396  0.020  1.396
 6P5  C15  C17  aromatic  1.394  0.020  1.394
 6P5  C13  C14  aromatic  1.384  0.020  1.384
 6P5  C17  C14  aromatic  1.394  0.020  1.394
 6P5  C17  C18  single    1.499  0.020  1.499
 6P5  C11  H1   single    0.930  0.020  1.080
 6P5  C13  H2   single    0.930  0.020  1.080
 6P5  C15  H3   single    0.930  0.020  1.080
 6P5  C16  H4   single    0.970  0.020  1.090
 6P5  C16  H5   single    0.970  0.020  1.090
 6P5  C16  H6   single    0.970  0.020  1.090
 6P5  C18  H7   single    0.970  0.020  1.090
 6P5  C18  H8   single    0.970  0.020  1.090
 6P5  C18  H9   single    0.970  0.020  1.090
 6P5  N7   H10  single    0.860  0.020  1.020
 6P5  C9   H11  single    0.930  0.020  1.080
 6P5  C12  H12  single    0.930  0.020  1.080
 6P5  C14  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
 6P5  C12  C10  C4   121.82  3.000
 6P5  C12  C10  C13  118.47  3.000
 6P5  C4   C10  C13  119.70  3.000
 6P5  H1   C11  C9   128.16  3.000
 6P5  H1   C11  N8   120.34  3.000
 6P5  C9   C11  N8   111.50  3.000
 6P5  H2   C13  C14  119.82  3.000
 6P5  H2   C13  C10  119.72  3.000
 6P5  C14  C13  C10  120.46  3.000
 6P5  H3   C15  C12  119.11  3.000
 6P5  H3   C15  C17  119.75  3.000
 6P5  C12  C15  C17  121.15  3.000
 6P5  H6   C16  H5   108.00  3.000
 6P5  H6   C16  H4   107.33  3.000
 6P5  H5   C16  H4   107.88  3.000
 6P5  H6   C16  C5   110.13  3.000
 6P5  H5   C16  C5   112.00  3.000
 6P5  H4   C16  C5   111.32  3.000
 6P5  C14  C17  C18  121.09  3.000
 6P5  C18  C17  C15  121.00  3.000
 6P5  C14  C17  C15  117.91  3.000
 6P5  H9   C18  H8   108.28  3.000
 6P5  H9   C18  H7   107.21  3.000
 6P5  H8   C18  H7   107.28  3.000
 6P5  H9   C18  C17  111.58  3.000
 6P5  H8   C18  C17  111.59  3.000
 6P5  H7   C18  C17  110.69  3.000
 6P5  C6   C1   C5   130.29  3.000
 6P5  C6   C1   S2   120.07  3.000
 6P5  C5   C1   S2   109.65  3.000
 6P5  C4   S2   C1    89.56  3.000
 6P5  C5   N3   C4   112.77  3.000
 6P5  N3   C4   S2   113.55  3.000
 6P5  S2   C4   C10  122.27  3.000
 6P5  N3   C4   C10  124.19  3.000
 6P5  N3   C5   C1   114.48  3.000
 6P5  C1   C5   C16  126.30  3.000
 6P5  N3   C5   C16  119.22  3.000
 6P5  C9   C6   N7   105.68  3.000
 6P5  C9   C6   C1   130.77  3.000
 6P5  N7   C6   C1   123.55  3.000
 6P5  H10  N7   N8   119.47  3.000
 6P5  H10  N7   C6   127.12  3.000
 6P5  N8   N7   C6   113.29  3.000
 6P5  N7   N8   C11  105.01  3.000
 6P5  H11  C9   C6   127.29  3.000
 6P5  H11  C9   C11  128.18  3.000
 6P5  C6   C9   C11  104.52  3.000
 6P5  H12  C12  C15  118.55  3.000
 6P5  H12  C12  C10  120.77  3.000
 6P5  C15  C12  C10  120.68  3.000
 6P5  H13  C14  C17  119.49  3.000
 6P5  H13  C14  C13  119.17  3.000
 6P5  C17  C14  C13  121.34  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
 6P5  CONST_01  C5   N3   C4   C10  180.00   0.0  0
 6P5  CONST_02  C1   S2   C4   C10  180.00   0.0  0
 6P5  CONST_03  C17  C15  C12  C10    0.00   0.0  0
 6P5  CONST_04  C17  C14  C13  C10    0.00   0.0  0
 6P5  CONST_05  C6   N7   N8   C11    0.00   0.0  0
 6P5  CONST_06  N7   C6   C9   C11    0.00   0.0  0
 6P5  CONST_07  C1   C6   C9   C11  180.00   0.0  0
 6P5  CONST_08  N3   C4   C10  C13    0.00   0.0  0
 6P5  CONST_09  S2   C4   C10  C13  180.00   0.0  0
 6P5  CONST_10  C15  C12  C10  C13    0.00   0.0  0
 6P5  CONST_11  C15  C17  C14  C13    0.00   0.0  0
 6P5  CONST_12  C4   C10  C12  C15  180.00   0.0  0
 6P5  CONST_13  C4   N3   C5   C1     0.00   0.0  0
 6P5  CONST_14  N8   N7   C6   C1   180.00   0.0  0
 6P5  CONST_15  N3   C4   S2   C1     0.00   0.0  0
 6P5  CONST_16  N3   C5   C1   S2     0.00   0.0  0
 6P5  CONST_19  C5   N3   C4   S2     0.00   0.0  0
 6P5  CONST_20  C12  C10  C4   S2     0.00   0.0  0
 6P5  CONST_21  C6   C1   C5   N3   180.00   0.0  0
 6P5  CONST_22  C12  C10  C4   N3   180.00   0.0  0
 6P5  CONST_23  C5   C1   S2   C4     0.00   0.0  0
 6P5  CONST_24  C6   C1   S2   C4   180.00   0.0  0
 6P5  CONST_25  C14  C13  C10  C4   180.00   0.0  0
 6P5  CONST_28  N8   C11  C9   C6     0.00   0.0  0
 6P5  CONST_29  C9   C11  N8   N7     0.00   0.0  0
 6P5  CONST_30  C9   C6   N7   N8     0.00   0.0  0
 6P5  CONST_31  C14  C13  C10  C12    0.00   0.0  0
 6P5  CONST_32  C14  C17  C15  C12    0.00   0.0  0
 6P5  CONST_33  C18  C17  C14  C13  180.00   0.0  0
 6P5  CONST_34  C4   N3   C5   C16  180.00   0.0  0
 6P5  CONST_35  C6   C1   C5   C16    0.00   0.0  0
 6P5  CONST_36  S2   C1   C5   C16  180.00   0.0  0
 6P5  CONST_37  C12  C15  C17  C18  180.00   0.0  0
 6P5  CONST_38  H3   C15  C12  C10  180.00   0.0  0
 6P5  CONST_39  H13  C14  C13  C10  180.00   0.0  0
 6P5  CONST_40  H10  N7   N8   C11  180.00   0.0  0
 6P5  CONST_41  H12  C12  C10  C13  180.00   0.0  0
 6P5  CONST_42  H2   C13  C14  C17  180.00   0.0  0
 6P5  CONST_43  H11  C9   C6   C1     0.00   0.0  0
 6P5  CONST_44  H1   C11  C9   C6   180.00   0.0  0
 6P5  Var_01    H7   C18  C17  C15   87.70  30.0  2
 6P5  Var_02    H4   C16  C5   C1   -94.90  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
 6P5  plan-1  C10  0.020
 6P5  plan-1  C16  0.020
 6P5  plan-1  C1   0.020
 6P5  plan-1  S2   0.020
 6P5  plan-1  N3   0.020
 6P5  plan-1  C4   0.020
 6P5  plan-1  C5   0.020
 6P5  plan-1  C6   0.020
 6P5  plan-2  C11  0.020
 6P5  plan-2  C1   0.020
 6P5  plan-2  C6   0.020
 6P5  plan-2  N7   0.020
 6P5  plan-2  N8   0.020
 6P5  plan-2  C9   0.020
 6P5  plan-2  H1   0.020
 6P5  plan-2  H10  0.020
 6P5  plan-2  H11  0.020
 6P5  plan-3  C10  0.020
 6P5  plan-3  C13  0.020
 6P5  plan-3  C15  0.020
 6P5  plan-3  C17  0.020
 6P5  plan-3  C18  0.020
 6P5  plan-3  C4   0.020
 6P5  plan-3  C12  0.020
 6P5  plan-3  C14  0.020
 6P5  plan-3  H2   0.020
 6P5  plan-3  H3   0.020
 6P5  plan-3  H12  0.020
 6P5  plan-3  H13  0.020

