# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:15:26 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1
#
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
 6OZ  6OZ  2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole  ligand  40  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6OZ
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
 6OZ  C01  C  CR6   0   0.197  -3.4298  -0.3280  -0.0432
 6OZ  C02  C  CR5   0   0.298  -1.0373  -0.2470  -0.6774
 6OZ  C04  C  CR16  0  -0.285  -3.2037  -0.1818   1.3275
 6OZ  C05  C  CR16  0  -0.245  -4.1718   0.3481   2.1648
 6OZ  C06  C  CR16  0  -0.275  -5.3983   0.7507   1.6474
 6OZ  C07  C  CR16  0  -0.236  -5.6357   0.6154   0.2893
 6OZ  N09  N  NR15  0  -0.505   0.3200   1.3656  -0.5879
 6OZ  C11  C  CR15  0  -0.555   0.2168  -0.7937  -0.3551
 6OZ  C15  C  CR5   0   0.344   3.4724   1.1515  -0.5418
 6OZ  C16  C  CH3   0  -0.756   3.2998   2.2026  -1.5865
 6OZ  C18  C  CR5   0  -0.341   2.4952   0.3490  -0.0205
 6OZ  C03  C  CT    0  -0.239  -2.3472  -0.9608  -0.9129
 6OZ  C08  C  CR16  0  -0.344  -4.6601   0.0801  -0.5472
 6OZ  N10  N  N     0  -0.269  -0.9518   1.0663  -0.8132
 6OZ  C12  C  CR5   0   0.412   1.0778   0.2868  -0.3069
 6OZ  N13  N  N     0  -0.392   4.7237   0.9245  -0.0365
 6OZ  C14  C  CR5   0   0.065   4.7406  -0.0228   0.8442
 6OZ  S17  S  S2    0   0.225   3.1905  -0.7229   1.1424
 6OZ  H1   H  HCR6  0   0.246  -2.2508  -0.4802   1.7496
 6OZ  H2   H  HCR6  0   0.252  -3.9684   0.4508   3.2231
 6OZ  H3   H  HCR6  0   0.252  -6.1571   1.1668   2.2976
 6OZ  H4   H  HCR6  0   0.252  -6.5833   0.9290  -0.1297
 6OZ  H5   H  HNR5  0   0.422   0.6085   2.3314  -0.5835
 6OZ  H6   H  HCR5  0   0.267   0.4749  -1.8275  -0.1958
 6OZ  H7   H  HCH3  0   0.259   3.2203   3.1960  -1.1401
 6OZ  H8   H  HCH3  0   0.262   4.1636   2.2150  -2.2497
 6OZ  H9   H  HCH3  0   0.246   2.4115   2.0393  -2.1946
 6OZ  H10  H  HCH3  0   0.267   6.1276  -1.5613   1.3781
 6OZ  H11  H  HCH3  0   0.267   6.8234   0.0562   1.2055
 6OZ  H12  H  HCH3  0   0.267   5.8665  -0.3580   2.6335
 6OZ  H13  H  HCH3  0   0.237  -1.9352  -2.5740   0.5148
 6OZ  H14  H  HCH3  0   0.245  -3.1733  -2.9489  -0.6823
 6OZ  H15  H  HCH3  0   0.234  -1.4762  -2.9437  -1.1492
 6OZ  H16  H  HCH3  0   0.245  -1.8467  -1.3065  -2.9863
 6OZ  H17  H  HCH3  0   0.233  -3.5692  -1.4409  -2.6582
 6OZ  H18  H  HCH3  0   0.238  -2.8023   0.1516  -2.7404
 6OZ  H19  H  HCR6  0   0.249  -4.8796  -0.0081  -1.6027
 6OZ  C19  C  CH3   0  -0.725   5.9567  -0.4995   1.5562
 6OZ  C20  C  CH3   0  -0.651  -2.2206  -2.4412  -0.5291
 6OZ  C21  C  CH3   0  -0.661  -2.6677  -0.8786  -2.4098

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
 6OZ  C19  C14  single    1.488  0.020  1.488
 6OZ  C14  S17  aromatic  1.727  0.020  1.727
 6OZ  C14  N13  aromatic  1.294  0.020  1.294
 6OZ  S17  C18  aromatic  1.728  0.020  1.728
 6OZ  N13  C15  aromatic  1.368  0.020  1.368
 6OZ  C18  C15  aromatic  1.368  0.020  1.368
 6OZ  C18  C12  single    1.447  0.020  1.447
 6OZ  C15  C16  single    1.492  0.020  1.492
 6OZ  C21  C03  single    1.533  0.020  1.533
 6OZ  C11  C12  aromatic  1.382  0.020  1.382
 6OZ  C11  C02  aromatic  1.406  0.020  1.406
 6OZ  C12  N09  aromatic  1.348  0.020  1.348
 6OZ  C04  C05  aromatic  1.385  0.020  1.385
 6OZ  C04  C01  aromatic  1.397  0.020  1.397
 6OZ  C05  C06  aromatic  1.391  0.020  1.391
 6OZ  C02  C03  single    1.510  0.020  1.510
 6OZ  C02  N10  aromatic  1.323  0.020  1.323
 6OZ  C03  C01  single    1.526  0.020  1.526
 6OZ  C03  C20  single    1.535  0.020  1.535
 6OZ  C01  C08  aromatic  1.391  0.020  1.391
 6OZ  N09  N10  aromatic  1.326  0.020  1.326
 6OZ  C06  C07  aromatic  1.385  0.020  1.385
 6OZ  C08  C07  aromatic  1.392  0.020  1.392
 6OZ  C04  H1   single    0.930  0.020  1.080
 6OZ  C05  H2   single    0.930  0.020  1.080
 6OZ  C06  H3   single    0.930  0.020  1.080
 6OZ  C07  H4   single    0.930  0.020  1.080
 6OZ  N09  H5   single    0.860  0.020  1.020
 6OZ  C11  H6   single    0.930  0.020  1.080
 6OZ  C16  H7   single    0.970  0.020  1.090
 6OZ  C16  H8   single    0.970  0.020  1.090
 6OZ  C16  H9   single    0.970  0.020  1.090
 6OZ  C19  H10  single    0.970  0.020  1.090
 6OZ  C19  H11  single    0.970  0.020  1.090
 6OZ  C19  H12  single    0.970  0.020  1.090
 6OZ  C20  H13  single    0.970  0.020  1.090
 6OZ  C20  H14  single    0.970  0.020  1.090
 6OZ  C20  H15  single    0.970  0.020  1.090
 6OZ  C21  H16  single    0.970  0.020  1.090
 6OZ  C21  H17  single    0.970  0.020  1.090
 6OZ  C21  H18  single    0.970  0.020  1.090
 6OZ  C08  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
 6OZ  C08  C01  C03  122.87  3.000
 6OZ  C08  C01  C04  117.91  3.000
 6OZ  C03  C01  C04  119.19  3.000
 6OZ  N10  C02  C03  120.61  3.000
 6OZ  N10  C02  C11  110.61  3.000
 6OZ  C03  C02  C11  128.74  3.000
 6OZ  H1   C04  C05  118.97  3.000
 6OZ  H1   C04  C01  119.70  3.000
 6OZ  C05  C04  C01  121.33  3.000
 6OZ  H2   C05  C06  120.13  3.000
 6OZ  H2   C05  C04  119.73  3.000
 6OZ  C06  C05  C04  120.15  3.000
 6OZ  H3   C06  C07  120.41  3.000
 6OZ  H3   C06  C05  120.41  3.000
 6OZ  C07  C06  C05  119.18  3.000
 6OZ  H4   C07  C08  119.49  3.000
 6OZ  H4   C07  C06  120.08  3.000
 6OZ  C08  C07  C06  120.43  3.000
 6OZ  H5   N09  C12  127.23  3.000
 6OZ  H5   N09  N10  119.45  3.000
 6OZ  C12  N09  N10  113.20  3.000
 6OZ  H6   C11  C12  126.55  3.000
 6OZ  H6   C11  C02  128.38  3.000
 6OZ  C12  C11  C02  105.05  3.000
 6OZ  N13  C15  C18  114.54  3.000
 6OZ  C18  C15  C16  126.70  3.000
 6OZ  N13  C15  C16  118.76  3.000
 6OZ  H9   C16  H8   107.98  3.000
 6OZ  H9   C16  H7   107.78  3.000
 6OZ  H8   C16  H7   107.24  3.000
 6OZ  H9   C16  C15  112.32  3.000
 6OZ  H8   C16  C15  110.04  3.000
 6OZ  H7   C16  C15  111.29  3.000
 6OZ  S17  C18  C12  120.04  3.000
 6OZ  C12  C18  C15  130.50  3.000
 6OZ  S17  C18  C15  109.46  3.000
 6OZ  C21  C03  C20  108.25  3.000
 6OZ  C20  C03  C02  110.21  3.000
 6OZ  C21  C03  C02  107.95  3.000
 6OZ  C20  C03  C01  108.43  3.000
 6OZ  C02  C03  C01  109.29  3.000
 6OZ  C21  C03  C01  112.70  3.000
 6OZ  H19  C08  C07  118.39  3.000
 6OZ  H19  C08  C01  120.61  3.000
 6OZ  C07  C08  C01  121.00  3.000
 6OZ  N09  N10  C02  105.58  3.000
 6OZ  C18  C12  C11  130.58  3.000
 6OZ  C11  C12  N09  105.55  3.000
 6OZ  C18  C12  N09  123.87  3.000
 6OZ  C14  N13  C15  112.63  3.000
 6OZ  S17  C14  N13  113.75  3.000
 6OZ  N13  C14  C19  124.83  3.000
 6OZ  S17  C14  C19  121.42  3.000
 6OZ  C14  S17  C18   89.63  3.000
 6OZ  H12  C19  H11  108.56  3.000
 6OZ  H12  C19  H10  107.51  3.000
 6OZ  H11  C19  H10  108.66  3.000
 6OZ  H12  C19  C14  111.33  3.000
 6OZ  H11  C19  C14  109.48  3.000
 6OZ  H10  C19  C14  111.23  3.000
 6OZ  H15  C20  H14  107.56  3.000
 6OZ  H15  C20  H13  108.02  3.000
 6OZ  H14  C20  H13  107.85  3.000
 6OZ  H15  C20  C03  111.00  3.000
 6OZ  H14  C20  C03  110.00  3.000
 6OZ  H13  C20  C03  112.24  3.000
 6OZ  H18  C21  H17  108.41  3.000
 6OZ  H18  C21  H16  107.66  3.000
 6OZ  H17  C21  H16  107.42  3.000
 6OZ  H18  C21  C03  111.87  3.000
 6OZ  H17  C21  C03  111.55  3.000
 6OZ  H16  C21  C03  109.74  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
 6OZ  CONST_01  C06  C05  C04  C01     0.00   0.0  0
 6OZ  CONST_02  C06  C07  C08  C01     0.00   0.0  0
 6OZ  CONST_03  C18  C12  C11  C02   180.00   0.0  0
 6OZ  CONST_04  N09  C12  C11  C02     0.00   0.0  0
 6OZ  CONST_05  C12  N09  N10  C02     0.00   0.0  0
 6OZ  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 6OZ  CONST_07  C07  C08  C01  C04     0.00   0.0  0
 6OZ  CONST_08  C08  C01  C04  C05     0.00   0.0  0
 6OZ  CONST_09  C08  C07  C06  C05     0.00   0.0  0
 6OZ  CONST_12  C11  C02  N10  N09     0.00   0.0  0
 6OZ  CONST_15  N10  N09  C12  C11     0.00   0.0  0
 6OZ  CONST_16  S17  C14  N13  C15     0.00   0.0  0
 6OZ  CONST_17  C14  S17  C18  C15     0.00   0.0  0
 6OZ  CONST_18  N13  C14  S17  C18     0.00   0.0  0
 6OZ  CONST_19  C14  N13  C15  C18     0.00   0.0  0
 6OZ  CONST_20  N10  N09  C12  C18   180.00   0.0  0
 6OZ  CONST_21  C12  C11  C02  N10     0.00   0.0  0
 6OZ  CONST_22  C14  S17  C18  C12   180.00   0.0  0
 6OZ  CONST_23  N13  C15  C18  C12   180.00   0.0  0
 6OZ  CONST_24  S17  C18  C15  N13     0.00   0.0  0
 6OZ  CONST_25  C03  C01  C04  C05   180.00   0.0  0
 6OZ  CONST_26  C03  C01  C08  C07   180.00   0.0  0
 6OZ  CONST_27  C03  C02  N10  N09   180.00   0.0  0
 6OZ  CONST_28  C19  C14  N13  C15   180.00   0.0  0
 6OZ  CONST_29  C14  N13  C15  C16   180.00   0.0  0
 6OZ  CONST_30  S17  C18  C15  C16   180.00   0.0  0
 6OZ  CONST_31  C12  C18  C15  C16     0.00   0.0  0
 6OZ  CONST_32  C19  C14  S17  C18   180.00   0.0  0
 6OZ  CONST_33  C12  C11  C02  C03   180.00   0.0  0
 6OZ  CONST_34  H2   C05  C04  C01   180.00   0.0  0
 6OZ  CONST_35  H4   C07  C08  C01   180.00   0.0  0
 6OZ  CONST_36  H5   N09  N10  C02   180.00   0.0  0
 6OZ  CONST_37  H3   C06  C05  C04   180.00   0.0  0
 6OZ  CONST_38  H19  C08  C01  C04   180.00   0.0  0
 6OZ  CONST_39  H1   C04  C05  C06   180.00   0.0  0
 6OZ  CONST_40  H6   C11  C12  N09   180.00   0.0  0
 6OZ  Var_01    C11  C02  C03  C01   128.35  30.0  3
 6OZ  Var_02    C04  C01  C03  C02   -52.29  30.0  2
 6OZ  Var_03    H7   C16  C15  C18    98.39  30.0  2
 6OZ  Var_04    H10  C19  C14  N13  -121.28  30.0  2
 6OZ  Var_05    H16  C21  C03  C01   177.69  30.0  3
 6OZ  Var_06    H13  C20  C03  C01   -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
 6OZ  plan-1  C02  0.020
 6OZ  plan-1  N09  0.020
 6OZ  plan-1  C11  0.020
 6OZ  plan-1  C18  0.020
 6OZ  plan-1  C03  0.020
 6OZ  plan-1  N10  0.020
 6OZ  plan-1  C12  0.020
 6OZ  plan-1  H5   0.020
 6OZ  plan-1  H6   0.020
 6OZ  plan-2  C15  0.020
 6OZ  plan-2  C16  0.020
 6OZ  plan-2  C18  0.020
 6OZ  plan-2  C12  0.020
 6OZ  plan-2  N13  0.020
 6OZ  plan-2  C14  0.020
 6OZ  plan-2  S17  0.020
 6OZ  plan-2  C19  0.020
 6OZ  plan-3  C01  0.020
 6OZ  plan-3  C04  0.020
 6OZ  plan-3  C05  0.020
 6OZ  plan-3  C06  0.020
 6OZ  plan-3  C07  0.020
 6OZ  plan-3  C03  0.020
 6OZ  plan-3  C08  0.020
 6OZ  plan-3  H1   0.020
 6OZ  plan-3  H2   0.020
 6OZ  plan-3  H3   0.020
 6OZ  plan-3  H4   0.020
 6OZ  plan-3  H19  0.020

