# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:19:37 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4sc(C)nc4C
#
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
 6P2  6P2  5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole  ligand  42  23  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6P2
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
 6P2  C01  C  CH2   0  -0.469  -2.1309   3.2861   0.7593
 6P2  C02  C  CT    0  -0.155  -1.7744   2.0606  -0.0441
 6P2  C05  C  CR5   0  -0.344   2.7510  -0.2016  -0.1721
 6P2  C06  C  CR5   0   0.344   3.8952  -0.2341  -0.9213
 6P2  C10  C  CH3   0  -0.762   4.2550   0.7000  -2.0281
 6P2  C11  C  CR5   0   0.417   1.6239   0.7050  -0.2215
 6P2  C15  C  CR15  0  -0.551   0.2779   0.4813  -0.0009
 6P2  C16  C  CR6   0   0.048  -2.6665   0.8645   0.0251
 6P2  C17  C  CR16  0  -0.270  -3.0765   0.2224  -1.1434
 6P2  C18  C  CR16  0  -0.330  -3.8569  -0.9169  -1.1018
 6P2  C19  C  CR6   0   0.368  -4.2521  -1.4525   0.1270
 6P2  C20  C  CR16  0  -0.372  -3.8499  -0.8252   1.3025
 6P2  C21  C  CR16  0  -0.284  -3.0625   0.3203   1.2375
 6P2  C23  C  CH3   0  -0.436  -5.4444  -3.1390   1.2930
 6P2  C03  C  CH2   0  -0.464  -2.2868   3.3015  -0.7243
 6P2  S04  S  S2    0   0.227   2.7731  -1.4973   0.9691
 6P2  N07  N  N     0  -0.392   4.7563  -1.2472  -0.5998
 6P2  C08  C  CR5   0   0.065   4.3115  -1.9918   0.3605
 6P2  C09  C  CH3   0  -0.725   5.0268  -3.1653   0.9292
 6P2  N12  N  NR15  0  -0.505   1.7317   2.0177  -0.5089
 6P2  N13  N  N     0  -0.292   0.5662   2.6532  -0.4950
 6P2  C14  C  CR5   0   0.323  -0.3339   1.7342  -0.1853
 6P2  O22  O  O2    0  -0.471  -5.0143  -2.5624   0.0766
 6P2  H1   H  HCH2  0   0.254  -3.0245   3.2470   1.3699
 6P2  H2   H  HCH2  0   0.253  -1.3129   3.8454   1.1951
 6P2  H3   H  HCH3  0   0.260   4.8611   1.5334  -1.6662
 6P2  H4   H  HCH3  0   0.264   4.8403   0.1782  -2.7834
 6P2  H5   H  HCH3  0   0.247   3.3734   1.1156  -2.5136
 6P2  H6   H  HCR5  0   0.267  -0.1929  -0.4571   0.2419
 6P2  H7   H  HCR6  0   0.250  -2.7812   0.6242  -2.1055
 6P2  H8   H  HCR6  0   0.259  -4.1682  -1.4009  -2.0194
 6P2  H9   H  HCR6  0   0.276  -4.1341  -1.2069   2.2737
 6P2  H10  H  HCR6  0   0.253  -2.7566   0.7922   2.1637
 6P2  H11  H  HCH3  0   0.259  -6.0367  -4.0121   1.0298
 6P2  H12  H  HCH3  0   0.227  -4.6033  -3.4595   1.9134
 6P2  H13  H  HCH3  0   0.228  -6.0676  -2.4531   1.8728
 6P2  H14  H  HCH2  0   0.255  -3.2900   3.2630  -1.1310
 6P2  H15  H  HCH2  0   0.254  -1.5837   3.8782  -1.3111
 6P2  H16  H  HCH3  0   0.269   5.3562  -2.9665   1.9498
 6P2  H17  H  HCH3  0   0.266   4.3876  -4.0474   0.9563
 6P2  H18  H  HCH3  0   0.267   5.9027  -3.3891   0.3243
 6P2  H19  H  HNR5  0   0.422   2.5775   2.5388  -0.6788

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
 6P2  C09  C08  single    1.487  0.020  1.487
 6P2  N07  C08  aromatic  1.294  0.020  1.294
 6P2  N07  C06  aromatic  1.368  0.020  1.368
 6P2  C10  C06  single    1.492  0.020  1.492
 6P2  C08  S04  aromatic  1.727  0.020  1.727
 6P2  C06  C05  aromatic  1.368  0.020  1.368
 6P2  C05  S04  aromatic  1.727  0.020  1.727
 6P2  C05  C11  single    1.447  0.020  1.447
 6P2  N12  C11  aromatic  1.348  0.020  1.348
 6P2  N12  N13  aromatic  1.328  0.020  1.328
 6P2  C11  C15  aromatic  1.382  0.020  1.382
 6P2  N13  C14  aromatic  1.323  0.020  1.323
 6P2  C15  C14  aromatic  1.406  0.020  1.406
 6P2  C14  C02  single    1.484  0.020  1.484
 6P2  C03  C02  single    1.505  0.020  1.505
 6P2  C03  C01  single    1.492  0.020  1.492
 6P2  C02  C16  single    1.494  0.020  1.494
 6P2  C02  C01  single    1.508  0.020  1.508
 6P2  C21  C16  aromatic  1.387  0.020  1.387
 6P2  C21  C20  aromatic  1.392  0.020  1.392
 6P2  C16  C17  aromatic  1.395  0.020  1.395
 6P2  C20  C19  aromatic  1.392  0.020  1.392
 6P2  C17  C18  aromatic  1.382  0.020  1.382
 6P2  C19  C18  aromatic  1.397  0.020  1.397
 6P2  C19  O22  single    1.347  0.020  1.347
 6P2  C23  O22  single    1.413  0.020  1.413
 6P2  C01  H1   single    0.970  0.020  1.090
 6P2  C01  H2   single    0.970  0.020  1.090
 6P2  C10  H3   single    0.970  0.020  1.090
 6P2  C10  H4   single    0.970  0.020  1.090
 6P2  C10  H5   single    0.970  0.020  1.090
 6P2  C15  H6   single    0.930  0.020  1.080
 6P2  C17  H7   single    0.930  0.020  1.080
 6P2  C18  H8   single    0.930  0.020  1.080
 6P2  C20  H9   single    0.930  0.020  1.080
 6P2  C21  H10  single    0.930  0.020  1.080
 6P2  C23  H11  single    0.970  0.020  1.090
 6P2  C23  H12  single    0.970  0.020  1.090
 6P2  C23  H13  single    0.970  0.020  1.090
 6P2  C03  H14  single    0.970  0.020  1.090
 6P2  C03  H15  single    0.970  0.020  1.090
 6P2  C09  H16  single    0.970  0.020  1.090
 6P2  C09  H17  single    0.970  0.020  1.090
 6P2  C09  H18  single    0.970  0.020  1.090
 6P2  N12  H19  single    0.860  0.020  1.020

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
 6P2  H2   C01  H1   114.53  3.000
 6P2  H2   C01  C03  118.29  3.000
 6P2  H1   C01  C03  118.35  3.000
 6P2  H2   C01  C02  117.11  3.000
 6P2  H1   C01  C02  117.78  3.000
 6P2  C03  C01  C02   60.22  3.000
 6P2  C14  C02  C03  117.96  3.000
 6P2  C03  C02  C16  118.54  3.000
 6P2  C14  C02  C16  114.09  3.000
 6P2  C16  C02  C01  119.00  3.000
 6P2  C03  C02  C01   59.36  3.000
 6P2  C14  C02  C01  117.32  3.000
 6P2  S04  C05  C11  120.17  3.000
 6P2  C11  C05  C06  130.36  3.000
 6P2  S04  C05  C06  109.47  3.000
 6P2  N07  C06  C10  119.08  3.000
 6P2  C10  C06  C05  126.36  3.000
 6P2  N07  C06  C05  114.55  3.000
 6P2  H5   C10  H4   107.99  3.000
 6P2  H5   C10  H3   107.81  3.000
 6P2  H4   C10  H3   107.29  3.000
 6P2  H5   C10  C06  111.98  3.000
 6P2  H4   C10  C06  110.13  3.000
 6P2  H3   C10  C06  111.45  3.000
 6P2  N12  C11  C15  105.64  3.000
 6P2  C15  C11  C05  130.65  3.000
 6P2  N12  C11  C05  123.71  3.000
 6P2  H6   C15  C14  127.97  3.000
 6P2  H6   C15  C11  127.04  3.000
 6P2  C14  C15  C11  104.98  3.000
 6P2  C21  C16  C17  117.89  3.000
 6P2  C17  C16  C02  120.36  3.000
 6P2  C21  C16  C02  121.69  3.000
 6P2  H7   C17  C18  119.11  3.000
 6P2  H7   C17  C16  119.53  3.000
 6P2  C18  C17  C16  121.36  3.000
 6P2  H8   C18  C19  119.50  3.000
 6P2  H8   C18  C17  120.35  3.000
 6P2  C19  C18  C17  120.15  3.000
 6P2  O22  C19  C20  124.49  3.000
 6P2  O22  C19  C18  116.29  3.000
 6P2  C20  C19  C18  119.22  3.000
 6P2  H9   C20  C21  118.76  3.000
 6P2  H9   C20  C19  121.56  3.000
 6P2  C21  C20  C19  119.67  3.000
 6P2  H10  C21  C20  118.57  3.000
 6P2  H10  C21  C16  119.72  3.000
 6P2  C20  C21  C16  121.70  3.000
 6P2  H13  C23  H12  108.76  3.000
 6P2  H13  C23  H11  108.76  3.000
 6P2  H12  C23  H11  108.72  3.000
 6P2  H13  C23  O22  111.96  3.000
 6P2  H12  C23  O22  111.96  3.000
 6P2  H11  C23  O22  106.56  3.000
 6P2  H15  C03  H14  114.65  3.000
 6P2  H15  C03  C02  117.60  3.000
 6P2  H14  C03  C02  117.11  3.000
 6P2  H15  C03  C01  118.47  3.000
 6P2  H14  C03  C01  118.02  3.000
 6P2  C02  C03  C01   60.43  3.000
 6P2  C08  S04  C05   89.62  3.000
 6P2  C08  N07  C06  112.60  3.000
 6P2  C09  C08  N07  124.92  3.000
 6P2  N07  C08  S04  113.76  3.000
 6P2  C09  C08  S04  121.31  3.000
 6P2  H18  C09  H17  108.64  3.000
 6P2  H18  C09  H16  108.34  3.000
 6P2  H17  C09  H16  107.54  3.000
 6P2  H18  C09  C08  109.69  3.000
 6P2  H17  C09  C08  111.48  3.000
 6P2  H16  C09  C08  111.05  3.000
 6P2  H19  N12  N13  119.40  3.000
 6P2  H19  N12  C11  127.34  3.000
 6P2  N13  N12  C11  113.19  3.000
 6P2  C14  N13  N12  105.50  3.000
 6P2  N13  C14  C15  110.70  3.000
 6P2  C15  C14  C02  127.28  3.000
 6P2  N13  C14  C02  122.00  3.000
 6P2  C23  O22  C19  118.43  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
 6P2  CONST_01  C08  N07  C06  C05     0.00   0.0  0
 6P2  CONST_02  N07  C08  S04  C05     0.00   0.0  0
 6P2  CONST_03  N13  N12  C11  C05   180.00   0.0  0
 6P2  CONST_04  C14  C15  C11  C05   180.00   0.0  0
 6P2  CONST_05  S04  C08  N07  C06     0.00   0.0  0
 6P2  CONST_06  C08  S04  C05  C06     0.00   0.0  0
 6P2  CONST_09  N07  C06  C05  C11   180.00   0.0  0
 6P2  CONST_10  C08  S04  C05  C11   180.00   0.0  0
 6P2  CONST_11  C14  N13  N12  C11     0.00   0.0  0
 6P2  CONST_12  N13  C14  C15  C11     0.00   0.0  0
 6P2  CONST_14  N13  N12  C11  C15     0.00   0.0  0
 6P2  CONST_15  N12  N13  C14  C15     0.00   0.0  0
 6P2  CONST_16  C19  C20  C21  C16     0.00   0.0  0
 6P2  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 6P2  CONST_18  C20  C21  C16  C17     0.00   0.0  0
 6P2  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 6P2  CONST_20  C21  C16  C17  C18     0.00   0.0  0
 6P2  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 6P2  CONST_22  N07  C06  C05  S04     0.00   0.0  0
 6P2  CONST_24  C14  C15  C11  N12     0.00   0.0  0
 6P2  CONST_25  N12  N13  C14  C02   180.00   0.0  0
 6P2  CONST_26  C11  C15  C14  C02   180.00   0.0  0
 6P2  CONST_27  C20  C21  C16  C02   180.00   0.0  0
 6P2  CONST_28  C18  C17  C16  C02   180.00   0.0  0
 6P2  CONST_29  C09  C08  S04  C05   180.00   0.0  0
 6P2  CONST_30  C09  C08  N07  C06   180.00   0.0  0
 6P2  CONST_31  C08  N07  C06  C10   180.00   0.0  0
 6P2  CONST_32  S04  C05  C06  C10   180.00   0.0  0
 6P2  CONST_33  C11  C05  C06  C10     0.00   0.0  0
 6P2  CONST_34  O22  C19  C18  C17   180.00   0.0  0
 6P2  CONST_35  O22  C19  C20  C21   180.00   0.0  0
 6P2  CONST_36  H6   C15  C14  C02     0.00   0.0  0
 6P2  CONST_37  H10  C21  C16  C02     0.00   0.0  0
 6P2  CONST_38  H7   C17  C16  C02     0.00   0.0  0
 6P2  CONST_39  H19  N12  C11  C05     0.00   0.0  0
 6P2  CONST_40  H9   C20  C21  C16   180.00   0.0  0
 6P2  CONST_41  H8   C18  C17  C16   180.00   0.0  0
 6P2  Var_01    C14  C02  C03  C01  -106.82  30.0  1
 6P2  Var_02    N13  C14  C02  C01   -46.13  30.0  2
 6P2  Var_03    C21  C16  C02  C01   -50.93  30.0  2
 6P2  Var_04    H1   C01  C03  C02  -107.54  30.0  1
 6P2  Var_05    H3   C10  C06  C05    93.65  30.0  2
 6P2  Var_06    H16  C09  C08  S04   -67.93  30.0  2
 6P2  Var_07    H11  C23  O22  C19  -179.95  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
 6P2  plan-1  C05  0.020
 6P2  plan-1  C06  0.020
 6P2  plan-1  C10  0.020
 6P2  plan-1  C11  0.020
 6P2  plan-1  S04  0.020
 6P2  plan-1  N07  0.020
 6P2  plan-1  C08  0.020
 6P2  plan-1  C09  0.020
 6P2  plan-2  C02  0.020
 6P2  plan-2  C05  0.020
 6P2  plan-2  C11  0.020
 6P2  plan-2  C15  0.020
 6P2  plan-2  N12  0.020
 6P2  plan-2  N13  0.020
 6P2  plan-2  C14  0.020
 6P2  plan-2  H6   0.020
 6P2  plan-2  H19  0.020
 6P2  plan-3  C02  0.020
 6P2  plan-3  C16  0.020
 6P2  plan-3  C17  0.020
 6P2  plan-3  C18  0.020
 6P2  plan-3  C19  0.020
 6P2  plan-3  C20  0.020
 6P2  plan-3  C21  0.020
 6P2  plan-3  O22  0.020
 6P2  plan-3  H7   0.020
 6P2  plan-3  H8   0.020
 6P2  plan-3  H9   0.020
 6P2  plan-3  H10  0.020

