# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:46:20 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[C@@H](C)c2cc([nH]n2)c3sc(C)nc3C
#
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
 6P1  6P1  5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole  ligand  41  22  .  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_6P1
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
 6P1  C01  C  CR5   0   0.065   5.1126   0.8691  -0.4478
 6P1  C04  C  CR5   0   0.344   3.5561   0.9613   1.1256
 6P1  C06  C  CH3   0  -0.725   6.3699   1.1663  -1.1851
 6P1  C07  C  CR5   0   0.413   1.6500  -0.5841   0.4119
 6P1  N09  N  NR15  0  -0.504   1.1571  -1.0452   1.5796
 6P1  C11  C  CR5   0   0.294  -0.3320  -1.5343   0.1673
 6P1  C13  C  CH1   0  -0.429  -1.6461  -2.0443  -0.3486
 6P1  C15  C  CH3   0  -0.648  -1.5030  -2.6708  -1.7354
 6P1  C16  C  CR16  0  -0.288  -2.6029   0.1600  -1.1733
 6P1  C17  C  CR16  0  -0.325  -3.5592   1.1569  -1.1567
 6P1  C18  C  CR6   0   0.363  -4.6459   1.0773  -0.2817
 6P1  C19  C  CR16  0  -0.368  -4.7478  -0.0155   0.5718
 6P1  C20  C  CR16  0  -0.318  -3.7735  -1.0103   0.5364
 6P1  C22  C  CH3   0  -0.435  -6.6342   2.0715   0.5468
 6P1  S02  S  S2    0   0.227   3.9339  -0.2189  -1.0865
 6P1  C03  C  CR5   0  -0.342   2.9338   0.0748   0.2902
 6P1  N05  N  N     0  -0.392   4.7809   1.3881   0.6900
 6P1  C08  C  CH3   0  -0.754   3.0228   1.4929   2.4136
 6P1  N10  N  N     0  -0.272  -0.0320  -1.6213   1.4522
 6P1  C12  C  CR15  0  -0.556   0.6987  -0.8903  -0.5414
 6P1  C14  C  CR6   0   0.156  -2.6923  -0.9483  -0.3289
 6P1  O21  O  O2    0  -0.473  -5.5320   2.0923  -0.3363
 6P1  H1   H  HCH3  0   0.269   6.1640   1.7322  -2.0945
 6P1  H2   H  HCH3  0   0.267   7.0322   1.7560  -0.5556
 6P1  H3   H  HCH3  0   0.265   6.8868   0.2526  -1.4776
 6P1  H4   H  HNR5  0   0.421   1.6183  -1.0504   2.4758
 6P1  H5   H  HCH1  0   0.262  -1.9774  -2.8239   0.3433
 6P1  H6   H  HCH3  0   0.241  -2.4599  -3.0665  -2.0750
 6P1  H7   H  HCH3  0   0.224  -1.1651  -1.9447  -2.4759
 6P1  H8   H  HCH3  0   0.239  -0.7839  -3.4904  -1.7207
 6P1  H9   H  HCR6  0   0.246  -1.7715   0.2559  -1.8616
 6P1  H10  H  HCR6  0   0.259  -3.4727   2.0071  -1.8222
 6P1  H11  H  HCR6  0   0.276  -5.5677  -0.1165   1.2700
 6P1  H12  H  HCR6  0   0.251  -3.8721  -1.8539   1.2097
 6P1  H13  H  HCH3  0   0.227  -7.2713   1.1972   0.3882
 6P1  H14  H  HCH3  0   0.227  -6.3194   2.0908   1.5936
 6P1  H15  H  HCH3  0   0.258  -7.2143   2.9677   0.3401
 6P1  H16  H  HCH3  0   0.260   3.4572   0.9709   3.2684
 6P1  H17  H  HCH3  0   0.262   3.2724   2.5481   2.5171
 6P1  H18  H  HCH3  0   0.245   1.9406   1.3967   2.4796
 6P1  H19  H  HCR5  0   0.268   0.7460  -0.6636  -1.5943

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
 6P1  O21  C22  single    1.413  0.020  1.413
 6P1  O21  C18  single    1.348  0.020  1.348
 6P1  C06  C01  single    1.488  0.020  1.488
 6P1  C19  C18  aromatic  1.390  0.020  1.390
 6P1  C19  C20  aromatic  1.393  0.020  1.393
 6P1  C18  C17  aromatic  1.397  0.020  1.397
 6P1  C01  S02  aromatic  1.727  0.020  1.727
 6P1  C01  N05  aromatic  1.294  0.020  1.294
 6P1  S02  C03  aromatic  1.727  0.020  1.727
 6P1  C20  C14  aromatic  1.386  0.020  1.386
 6P1  N05  C04  aromatic  1.368  0.020  1.368
 6P1  C17  C16  aromatic  1.381  0.020  1.381
 6P1  C04  C03  aromatic  1.368  0.020  1.368
 6P1  C04  C08  single    1.492  0.020  1.492
 6P1  C03  C07  single    1.448  0.020  1.448
 6P1  C12  C07  aromatic  1.381  0.020  1.381
 6P1  C12  C11  aromatic  1.407  0.020  1.407
 6P1  C14  C16  aromatic  1.396  0.020  1.396
 6P1  C14  C13  single    1.515  0.020  1.515
 6P1  C07  N09  aromatic  1.349  0.020  1.349
 6P1  C15  C13  single    1.528  0.020  1.528
 6P1  C11  C13  single    1.501  0.020  1.501
 6P1  C11  N10  aromatic  1.322  0.020  1.322
 6P1  N09  N10  aromatic  1.327  0.020  1.327
 6P1  C06  H1   single    0.970  0.020  1.090
 6P1  C06  H2   single    0.970  0.020  1.090
 6P1  C06  H3   single    0.970  0.020  1.090
 6P1  N09  H4   single    0.860  0.020  1.020
 6P1  C13  H5   single    0.970  0.020  1.090
 6P1  C15  H6   single    0.970  0.020  1.090
 6P1  C15  H7   single    0.970  0.020  1.090
 6P1  C15  H8   single    0.970  0.020  1.090
 6P1  C16  H9   single    0.930  0.020  1.080
 6P1  C17  H10  single    0.930  0.020  1.080
 6P1  C19  H11  single    0.930  0.020  1.080
 6P1  C20  H12  single    0.930  0.020  1.080
 6P1  C22  H13  single    0.970  0.020  1.090
 6P1  C22  H14  single    0.970  0.020  1.090
 6P1  C22  H15  single    0.970  0.020  1.090
 6P1  C08  H16  single    0.970  0.020  1.090
 6P1  C08  H17  single    0.970  0.020  1.090
 6P1  C08  H18  single    0.970  0.020  1.090
 6P1  C12  H19  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
 6P1  N05  C01  S02  113.77  3.000
 6P1  N05  C01  C06  124.92  3.000
 6P1  S02  C01  C06  121.30  3.000
 6P1  C08  C04  N05  118.92  3.000
 6P1  C08  C04  C03  126.55  3.000
 6P1  N05  C04  C03  114.52  3.000
 6P1  H3   C06  H2   108.73  3.000
 6P1  H3   C06  H1   107.50  3.000
 6P1  H2   C06  H1   108.43  3.000
 6P1  H3   C06  C01  111.50  3.000
 6P1  H2   C06  C01  109.65  3.000
 6P1  H1   C06  C01  110.94  3.000
 6P1  C12  C07  C03  130.80  3.000
 6P1  C12  C07  N09  105.67  3.000
 6P1  C03  C07  N09  123.53  3.000
 6P1  H4   N09  N10  119.53  3.000
 6P1  H4   N09  C07  127.18  3.000
 6P1  N10  N09  C07  113.12  3.000
 6P1  C12  C11  N10  110.69  3.000
 6P1  N10  C11  C13  120.68  3.000
 6P1  C12  C11  C13  128.59  3.000
 6P1  H5   C13  C14  107.35  3.000
 6P1  H5   C13  C15  108.07  3.000
 6P1  C14  C13  C15  111.90  3.000
 6P1  H5   C13  C11  106.85  3.000
 6P1  C15  C13  C11  111.67  3.000
 6P1  C14  C13  C11  110.74  3.000
 6P1  H8   C15  H7   107.77  3.000
 6P1  H8   C15  H6   108.08  3.000
 6P1  H7   C15  H6   107.59  3.000
 6P1  H8   C15  C13  110.95  3.000
 6P1  H7   C15  C13  111.84  3.000
 6P1  H6   C15  C13  110.45  3.000
 6P1  H9   C16  C14  120.23  3.000
 6P1  H9   C16  C17  118.35  3.000
 6P1  C14  C16  C17  121.42  3.000
 6P1  H10  C17  C18  119.44  3.000
 6P1  H10  C17  C16  120.25  3.000
 6P1  C18  C17  C16  120.31  3.000
 6P1  O21  C18  C19  124.64  3.000
 6P1  C19  C18  C17  119.08  3.000
 6P1  O21  C18  C17  116.28  3.000
 6P1  H11  C19  C20  118.69  3.000
 6P1  H11  C19  C18  121.68  3.000
 6P1  C20  C19  C18  119.64  3.000
 6P1  H12  C20  C14  119.57  3.000
 6P1  H12  C20  C19  118.46  3.000
 6P1  C14  C20  C19  121.97  3.000
 6P1  H15  C22  H14  108.73  3.000
 6P1  H15  C22  H13  108.69  3.000
 6P1  H14  C22  H13  108.71  3.000
 6P1  H15  C22  O21  106.58  3.000
 6P1  H14  C22  O21  111.94  3.000
 6P1  H13  C22  O21  112.07  3.000
 6P1  C03  S02  C01   89.61  3.000
 6P1  S02  C03  C07  120.20  3.000
 6P1  C07  C03  C04  130.30  3.000
 6P1  S02  C03  C04  109.49  3.000
 6P1  C04  N05  C01  112.60  3.000
 6P1  H18  C08  H17  107.92  3.000
 6P1  H18  C08  H16  107.81  3.000
 6P1  H17  C08  H16  107.32  3.000
 6P1  H18  C08  C04  112.10  3.000
 6P1  H17  C08  C04  110.20  3.000
 6P1  H16  C08  C04  111.31  3.000
 6P1  C11  N10  N09  105.54  3.000
 6P1  H19  C12  C11  128.34  3.000
 6P1  H19  C12  C07  126.68  3.000
 6P1  C11  C12  C07  104.97  3.000
 6P1  C20  C14  C16  117.58  3.000
 6P1  C16  C14  C13  121.47  3.000
 6P1  C20  C14  C13  120.95  3.000
 6P1  C22  O21  C18  118.45  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
 6P1  CONST_01  C04  C03  S02  C01    0.00   0.0  0
 6P1  CONST_02  C07  C03  S02  C01  180.00   0.0  0
 6P1  CONST_03  C03  C04  N05  C01    0.00   0.0  0
 6P1  CONST_04  S02  C01  N05  C04    0.00   0.0  0
 6P1  CONST_07  N05  C04  C03  C07  180.00   0.0  0
 6P1  CONST_08  N10  C11  C12  C07    0.00   0.0  0
 6P1  CONST_09  C11  N10  N09  C07    0.00   0.0  0
 6P1  CONST_11  C11  C12  C07  N09    0.00   0.0  0
 6P1  CONST_12  C12  C11  N10  N09    0.00   0.0  0
 6P1  CONST_13  C03  C07  C12  C11  180.00   0.0  0
 6P1  CONST_14  C19  C18  C17  C16    0.00   0.0  0
 6P1  CONST_15  C19  C20  C14  C16    0.00   0.0  0
 6P1  CONST_16  C20  C19  C18  C17    0.00   0.0  0
 6P1  CONST_17  C20  C14  C16  C17    0.00   0.0  0
 6P1  CONST_18  C14  C20  C19  C18    0.00   0.0  0
 6P1  CONST_19  C14  C16  C17  C18    0.00   0.0  0
 6P1  CONST_20  N05  C04  C03  S02    0.00   0.0  0
 6P1  CONST_22  N05  C01  S02  C03    0.00   0.0  0
 6P1  CONST_23  N10  N09  C07  C03  180.00   0.0  0
 6P1  CONST_24  C12  C07  N09  N10    0.00   0.0  0
 6P1  CONST_25  C08  C04  N05  C01  180.00   0.0  0
 6P1  CONST_26  C06  C01  N05  C04  180.00   0.0  0
 6P1  CONST_27  C03  S02  C01  C06  180.00   0.0  0
 6P1  CONST_28  C08  C04  C03  C07    0.00   0.0  0
 6P1  CONST_29  C13  C11  C12  C07  180.00   0.0  0
 6P1  CONST_30  C13  C11  N10  N09  180.00   0.0  0
 6P1  CONST_31  C19  C20  C14  C13  180.00   0.0  0
 6P1  CONST_32  C17  C16  C14  C13  180.00   0.0  0
 6P1  CONST_33  O21  C18  C17  C16  180.00   0.0  0
 6P1  CONST_34  O21  C18  C19  C20  180.00   0.0  0
 6P1  CONST_35  C08  C04  C03  S02  180.00   0.0  0
 6P1  CONST_36  H19  C12  C07  N09  180.00   0.0  0
 6P1  CONST_37  H4   N09  N10  C11  180.00   0.0  0
 6P1  CONST_38  H12  C20  C14  C16  180.00   0.0  0
 6P1  CONST_39  H11  C19  C18  C17  180.00   0.0  0
 6P1  CONST_40  H9   C16  C17  C18  180.00   0.0  0
 6P1  CONST_41  H10  C17  C18  C19  180.00   0.0  0
 6P1  Var_01    H1   C06  C01  S02   68.22  30.0  2
 6P1  Var_02    H16  C08  C04  C03  100.23  30.0  2
 6P1  Var_03    H13  C22  O21  C18  -61.24  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6P1  chir_01  C13  C14  C15  C11  negativ

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
 6P1  plan-1  C01  0.020
 6P1  plan-1  C04  0.020
 6P1  plan-1  C06  0.020
 6P1  plan-1  C07  0.020
 6P1  plan-1  S02  0.020
 6P1  plan-1  C03  0.020
 6P1  plan-1  N05  0.020
 6P1  plan-1  C08  0.020
 6P1  plan-2  C07  0.020
 6P1  plan-2  N09  0.020
 6P1  plan-2  C11  0.020
 6P1  plan-2  C13  0.020
 6P1  plan-2  C03  0.020
 6P1  plan-2  N10  0.020
 6P1  plan-2  C12  0.020
 6P1  plan-2  H4   0.020
 6P1  plan-2  H19  0.020
 6P1  plan-3  C13  0.020
 6P1  plan-3  C16  0.020
 6P1  plan-3  C17  0.020
 6P1  plan-3  C18  0.020
 6P1  plan-3  C19  0.020
 6P1  plan-3  C20  0.020
 6P1  plan-3  C14  0.020
 6P1  plan-3  O21  0.020
 6P1  plan-3  H9   0.020
 6P1  plan-3  H10  0.020
 6P1  plan-3  H11  0.020
 6P1  plan-3  H12  0.020

