# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:24:36 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1
#
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
 6PQ  6PQ  5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole  ligand  38  21  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PQ
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
 6PQ  C01  C  CR5   0  -0.336   2.7768  -0.3227  -0.0687
 6PQ  C02  C  CR5   0   0.432   1.5161  -0.9259   0.3009
 6PQ  N03  N  N     0  -0.391   4.9444  -0.0012  -0.7751
 6PQ  C04  C  CR5   0   0.346   3.9366  -0.8903  -0.5255
 6PQ  C07  C  CR15  0  -0.546   0.4974  -0.4494   1.1047
 6PQ  C10  C  CR5   0   0.269  -0.4753  -1.4637   1.1009
 6PQ  C11  C  CH2   0  -0.619  -1.8103  -1.4541   1.7751
 6PQ  C13  C  CR6   0   0.365  -4.7117   0.6974  -0.5939
 6PQ  C15  C  CR16  0  -0.301  -3.1882   0.6042   1.2673
 6PQ  C16  C  CR16  0  -0.282  -3.4494  -1.3029  -0.1359
 6PQ  C17  C  CR16  0  -0.328  -4.3721  -0.6216  -0.9064
 6PQ  C18  C  CR16  0  -0.370  -4.1130   1.3099   0.5025
 6PQ  C21  C  CH3   0  -0.435  -5.9849   2.6257  -1.1296
 6PQ  S05  S  S2    0   0.227   2.9814   1.3886   0.0408
 6PQ  N06  N  NR15  0  -0.525   1.1071  -2.1437  -0.1160
 6PQ  N08  N  N     0  -0.271  -0.0876  -2.4839   0.3561
 6PQ  C09  C  CR5   0   0.067   4.6036   1.2219  -0.5239
 6PQ  C12  C  CR6   0   0.122  -2.8398  -0.7038   0.9670
 6PQ  C14  C  CH3   0  -0.784   4.1776  -2.3461  -0.7564
 6PQ  H1   H  HCR5  0   0.267   0.4684   0.4897   1.6344
 6PQ  H2   H  HCH2  0   0.267  -2.1379  -2.4843   1.9292
 6PQ  H3   H  HCH2  0   0.268  -1.7139  -1.0009   2.7632
 6PQ  H4   H  HCR6  0   0.250  -2.7350   1.1000   2.1182
 6PQ  H5   H  HCR6  0   0.248  -3.1974  -2.3244  -0.3966
 6PQ  H6   H  HCR6  0   0.259  -4.8385  -1.1052  -1.7561
 6PQ  H7   H  HCR6  0   0.276  -4.3506   2.3275   0.7813
 6PQ  H8   H  HCH3  0   0.266   5.0342   3.1775  -1.2854
 6PQ  H9   H  HCH3  0   0.269   5.7311   2.8427   0.2943
 6PQ  H10  H  HCH3  0   0.267   6.4262   2.0951  -1.1492
 6PQ  H11  H  HCH3  0   0.227  -5.1299   3.3044  -1.1891
 6PQ  H12  H  HCH3  0   0.258  -6.7091   2.9079  -1.8900
 6PQ  H13  H  HCH3  0   0.227  -6.4505   2.7327  -0.1462
 6PQ  H14  H  HNR5  0   0.424   1.5792  -2.7671  -0.7504
 6PQ  H15  H  HCH3  0   0.272   5.2458  -2.5410  -0.8245
 6PQ  H16  H  HCH3  0   0.255   3.7766  -2.9581   0.0522
 6PQ  H17  H  HCH3  0   0.259   3.7260  -2.6876  -1.6908
 6PQ  C19  C  CH3   0  -0.725   5.4965   2.4018  -0.6754
 6PQ  O20  O  O2    0  -0.473  -5.6176   1.2884  -1.3991

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
 6PQ  C14  C04  single    1.494  0.020  1.494
 6PQ  C04  N03  aromatic  1.367  0.020  1.367
 6PQ  C04  C01  aromatic  1.370  0.020  1.370
 6PQ  N06  N08  aromatic  1.329  0.020  1.329
 6PQ  N06  C02  aromatic  1.351  0.020  1.351
 6PQ  N03  C09  aromatic  1.294  0.020  1.294
 6PQ  N08  C10  aromatic  1.321  0.020  1.321
 6PQ  C01  C02  single    1.446  0.020  1.446
 6PQ  C01  S05  aromatic  1.727  0.020  1.727
 6PQ  C02  C07  aromatic  1.382  0.020  1.382
 6PQ  C09  C19  single    1.487  0.020  1.487
 6PQ  C09  S05  aromatic  1.726  0.020  1.726
 6PQ  C10  C07  aromatic  1.405  0.020  1.405
 6PQ  C10  C11  single    1.496  0.020  1.496
 6PQ  C11  C12  single    1.509  0.020  1.509
 6PQ  C12  C16  aromatic  1.395  0.020  1.395
 6PQ  C12  C15  aromatic  1.387  0.020  1.387
 6PQ  C16  C17  aromatic  1.382  0.020  1.382
 6PQ  C15  C18  aromatic  1.392  0.020  1.392
 6PQ  C17  C13  aromatic  1.397  0.020  1.397
 6PQ  C18  C13  aromatic  1.391  0.020  1.391
 6PQ  C13  O20  single    1.348  0.020  1.348
 6PQ  O20  C21  single    1.413  0.020  1.413
 6PQ  C07  H1   single    0.930  0.020  1.080
 6PQ  C11  H2   single    0.970  0.020  1.090
 6PQ  C11  H3   single    0.970  0.020  1.090
 6PQ  C15  H4   single    0.930  0.020  1.080
 6PQ  C16  H5   single    0.930  0.020  1.080
 6PQ  C17  H6   single    0.930  0.020  1.080
 6PQ  C18  H7   single    0.930  0.020  1.080
 6PQ  C19  H8   single    0.970  0.020  1.090
 6PQ  C19  H9   single    0.970  0.020  1.090
 6PQ  C19  H10  single    0.970  0.020  1.090
 6PQ  C21  H11  single    0.970  0.020  1.090
 6PQ  C21  H12  single    0.970  0.020  1.090
 6PQ  C21  H13  single    0.970  0.020  1.090
 6PQ  N06  H14  single    0.860  0.020  1.020
 6PQ  C14  H15  single    0.970  0.020  1.090
 6PQ  C14  H16  single    0.970  0.020  1.090
 6PQ  C14  H17  single    0.970  0.020  1.090

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
 6PQ  S05  C01  C04  109.36  3.000
 6PQ  S05  C01  C02  120.04  3.000
 6PQ  C04  C01  C02  130.60  3.000
 6PQ  N06  C02  C07  105.49  3.000
 6PQ  C07  C02  C01  130.35  3.000
 6PQ  N06  C02  C01  124.15  3.000
 6PQ  C09  N03  C04  112.65  3.000
 6PQ  C14  C04  N03  119.13  3.000
 6PQ  N03  C04  C01  114.56  3.000
 6PQ  C14  C04  C01  126.31  3.000
 6PQ  H1   C07  C10  127.66  3.000
 6PQ  H1   C07  C02  127.27  3.000
 6PQ  C10  C07  C02  105.06  3.000
 6PQ  N08  C10  C11  121.40  3.000
 6PQ  C11  C10  C07  127.74  3.000
 6PQ  N08  C10  C07  110.83  3.000
 6PQ  H3   C11  H2   106.89  3.000
 6PQ  H3   C11  C12  109.80  3.000
 6PQ  H2   C11  C12  109.88  3.000
 6PQ  H3   C11  C10  109.38  3.000
 6PQ  H2   C11  C10  108.99  3.000
 6PQ  C12  C11  C10  111.77  3.000
 6PQ  O20  C13  C18  124.52  3.000
 6PQ  O20  C13  C17  116.32  3.000
 6PQ  C18  C13  C17  119.16  3.000
 6PQ  H4   C15  C12  119.76  3.000
 6PQ  H4   C15  C18  118.49  3.000
 6PQ  C12  C15  C18  121.74  3.000
 6PQ  H5   C16  C12  119.55  3.000
 6PQ  H5   C16  C17  119.06  3.000
 6PQ  C12  C16  C17  121.38  3.000
 6PQ  H6   C17  C16  120.32  3.000
 6PQ  H6   C17  C13  119.48  3.000
 6PQ  C16  C17  C13  120.20  3.000
 6PQ  H7   C18  C15  118.77  3.000
 6PQ  H7   C18  C13  121.52  3.000
 6PQ  C15  C18  C13  119.71  3.000
 6PQ  H13  C21  H12  108.66  3.000
 6PQ  H13  C21  H11  108.74  3.000
 6PQ  H12  C21  H11  108.77  3.000
 6PQ  H13  C21  O20  112.02  3.000
 6PQ  H12  C21  O20  106.58  3.000
 6PQ  H11  C21  O20  111.96  3.000
 6PQ  C09  S05  C01   89.71  3.000
 6PQ  H14  N06  N08  119.13  3.000
 6PQ  H14  N06  C02  127.64  3.000
 6PQ  N08  N06  C02  113.17  3.000
 6PQ  N06  N08  C10  105.45  3.000
 6PQ  S05  C09  C19  121.40  3.000
 6PQ  S05  C09  N03  113.72  3.000
 6PQ  C19  C09  N03  124.87  3.000
 6PQ  C16  C12  C15  117.81  3.000
 6PQ  C15  C12  C11  121.65  3.000
 6PQ  C16  C12  C11  120.53  3.000
 6PQ  H17  C14  H16  107.87  3.000
 6PQ  H17  C14  H15  107.23  3.000
 6PQ  H16  C14  H15  107.88  3.000
 6PQ  H17  C14  C04  111.72  3.000
 6PQ  H16  C14  C04  111.90  3.000
 6PQ  H15  C14  C04  110.04  3.000
 6PQ  H10  C19  H9   108.51  3.000
 6PQ  H10  C19  H8   108.64  3.000
 6PQ  H9   C19  H8   107.53  3.000
 6PQ  H10  C19  C09  109.50  3.000
 6PQ  H9   C19  C09  111.05  3.000
 6PQ  H8   C19  C09  111.53  3.000
 6PQ  C21  O20  C13  118.40  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
 6PQ  CONST_01  C09  N03  C04  C01     0.00   0.0  0
 6PQ  CONST_02  N08  N06  C02  C01   180.00   0.0  0
 6PQ  CONST_03  C10  C07  C02  C01   180.00   0.0  0
 6PQ  CONST_04  N03  C09  S05  C01     0.00   0.0  0
 6PQ  CONST_05  C10  N08  N06  C02     0.00   0.0  0
 6PQ  CONST_06  N03  C04  C01  C02   180.00   0.0  0
 6PQ  CONST_07  C09  S05  C01  C02   180.00   0.0  0
 6PQ  CONST_08  N08  C10  C07  C02     0.00   0.0  0
 6PQ  CONST_09  S05  C01  C04  N03     0.00   0.0  0
 6PQ  CONST_10  S05  C09  N03  C04     0.00   0.0  0
 6PQ  CONST_13  C09  S05  C01  C04     0.00   0.0  0
 6PQ  CONST_14  N08  N06  C02  C07     0.00   0.0  0
 6PQ  CONST_16  N06  N08  C10  C07     0.00   0.0  0
 6PQ  CONST_17  N06  C02  C07  C10     0.00   0.0  0
 6PQ  CONST_18  C12  C16  C17  C13     0.00   0.0  0
 6PQ  CONST_19  C12  C15  C18  C13     0.00   0.0  0
 6PQ  CONST_20  C17  C16  C12  C15     0.00   0.0  0
 6PQ  CONST_21  C17  C13  C18  C15     0.00   0.0  0
 6PQ  CONST_22  C18  C15  C12  C16     0.00   0.0  0
 6PQ  CONST_23  C18  C13  C17  C16     0.00   0.0  0
 6PQ  CONST_25  C19  C09  S05  C01   180.00   0.0  0
 6PQ  CONST_26  C14  C04  C01  C02     0.00   0.0  0
 6PQ  CONST_27  C11  C10  C07  C02   180.00   0.0  0
 6PQ  CONST_28  C19  C09  N03  C04   180.00   0.0  0
 6PQ  CONST_29  N06  N08  C10  C11   180.00   0.0  0
 6PQ  CONST_30  C17  C16  C12  C11   180.00   0.0  0
 6PQ  CONST_31  C18  C15  C12  C11   180.00   0.0  0
 6PQ  CONST_32  O20  C13  C18  C15   180.00   0.0  0
 6PQ  CONST_33  O20  C13  C17  C16   180.00   0.0  0
 6PQ  CONST_34  C14  C04  C01  S05   180.00   0.0  0
 6PQ  CONST_35  C14  C04  N03  C09   180.00   0.0  0
 6PQ  CONST_36  H14  N06  C02  C01     0.00   0.0  0
 6PQ  CONST_37  H1   C07  C02  C01     0.00   0.0  0
 6PQ  CONST_38  H5   C16  C17  C13   180.00   0.0  0
 6PQ  CONST_39  H4   C15  C18  C13   180.00   0.0  0
 6PQ  CONST_40  H7   C18  C13  C17   180.00   0.0  0
 6PQ  CONST_41  H6   C17  C13  C18   180.00   0.0  0
 6PQ  Var_01    C12  C11  C10  C07    81.21  30.0  2
 6PQ  Var_02    C16  C12  C11  C10    78.65  30.0  2
 6PQ  Var_03    H15  C14  C04  C01  -162.91  30.0  2
 6PQ  Var_04    H8   C19  C09  N03   127.62  30.0  2
 6PQ  Var_05    H11  C21  O20  C13    60.75  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
 6PQ  plan-1  C01  0.020
 6PQ  plan-1  C02  0.020
 6PQ  plan-1  N03  0.020
 6PQ  plan-1  C04  0.020
 6PQ  plan-1  S05  0.020
 6PQ  plan-1  C09  0.020
 6PQ  plan-1  C14  0.020
 6PQ  plan-1  C19  0.020
 6PQ  plan-2  C01  0.020
 6PQ  plan-2  C02  0.020
 6PQ  plan-2  C07  0.020
 6PQ  plan-2  C10  0.020
 6PQ  plan-2  C11  0.020
 6PQ  plan-2  N06  0.020
 6PQ  plan-2  N08  0.020
 6PQ  plan-2  H1   0.020
 6PQ  plan-2  H14  0.020
 6PQ  plan-3  C11  0.020
 6PQ  plan-3  C13  0.020
 6PQ  plan-3  C15  0.020
 6PQ  plan-3  C16  0.020
 6PQ  plan-3  C17  0.020
 6PQ  plan-3  C18  0.020
 6PQ  plan-3  C12  0.020
 6PQ  plan-3  H4   0.020
 6PQ  plan-3  H5   0.020
 6PQ  plan-3  H6   0.020
 6PQ  plan-3  H7   0.020
 6PQ  plan-3  O20  0.020

