# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 16:23:05 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
#
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
 1GR  1GR  4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol  ligand  42  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1GR
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
 1GR  C01  C  CH3   0  -0.649   1.1419  -3.1114   1.5112
 1GR  C02  C  CH1   0  -0.258   2.3097  -2.4268   0.8106
 1GR  C03  C  CH3   0  -0.659   3.4532  -3.4078   0.5750
 1GR  C04  C  CH2   0  -0.308   1.9052  -1.8135  -0.5330
 1GR  N01  N  NR5   0  -0.424   0.9619  -0.7157  -0.4213
 1GR  N02  N  N     0  -0.246  -0.3386  -1.0448  -0.4098
 1GR  C05  C  CR56  0   0.461   1.1432   0.6018  -0.1157
 1GR  C06  C  CR6   0  -0.232   2.2601   1.4700  -0.0375
 1GR  C07  C  CT    0   1.076   3.6608   1.0646  -0.3708
 1GR  F01  F  F     0  -0.316   3.7476   0.5810  -1.6216
 1GR  F02  F  F     0  -0.296   4.5184   2.0842  -0.2993
 1GR  F03  F  F     0  -0.312   4.1393   0.1139   0.4456
 1GR  C08  C  CR16  0  -0.320   2.0152   2.7873   0.2998
 1GR  C09  C  CR16  0  -0.258   0.7260   3.2850   0.5368
 1GR  C10  C  CR16  0  -0.322  -0.3658   2.4602   0.4235
 1GR  C11  C  CR56  0  -0.124  -0.1516   1.1187   0.1044
 1GR  C12  C  CR5   0   0.260  -1.0310   0.0197  -0.1060
 1GR  C13  C  CR6   0  -0.103  -2.4928   0.0250  -0.0032
 1GR  C14  C  CR16  0  -0.279  -3.1132   0.5416   1.1332
 1GR  C15  C  CR16  0  -0.361  -4.4879   0.5891   1.2726
 1GR  C16  C  CR6   0   0.375  -5.2867   0.1032   0.2398
 1GR  O01  O  OH1   0  -0.630  -6.6209   0.1572   0.3968
 1GR  C17  C  CR16  0  -0.521  -4.6977  -0.4158  -0.9082
 1GR  C18  C  CR6   0   0.362  -3.3121  -0.4557  -1.0324
 1GR  O02  O  OH1   0  -0.615  -2.7228  -0.9371  -2.1385
 1GR  H1   H  HCH3  0   0.215   0.7416  -3.9223   0.8985
 1GR  H2   H  HCH3  0   0.229   1.4679  -3.5423   2.4590
 1GR  H3   H  HCH3  0   0.233   0.3249  -2.4227   1.7250
 1GR  H4   H  HCH1  0   0.231   2.6752  -1.6249   1.4580
 1GR  H5   H  HCH3  0   0.220   3.1377  -4.2330  -0.0680
 1GR  H6   H  HCH3  0   0.229   4.3075  -2.9229   0.0996
 1GR  H7   H  HCH3  0   0.234   3.7954  -3.8371   1.5171
 1GR  H8   H  HCH2  0   0.263   2.7805  -1.4830  -1.0849
 1GR  H9   H  HCH2  0   0.266   1.4195  -2.5680  -1.1532
 1GR  H10  H  HCR6  0   0.278   2.8388   3.4824   0.3724
 1GR  H11  H  HCR6  0   0.268   0.6039   4.3295   0.7869
 1GR  H12  H  HCR6  0   0.266  -1.3690   2.8381   0.5733
 1GR  H13  H  HCR6  0   0.262  -2.4968   0.9085   1.9448
 1GR  H14  H  HCR6  0   0.263  -4.9385   0.9918   2.1699
 1GR  H15  H  HOH1  0   0.477  -7.0697  -0.2033  -0.3763
 1GR  H16  H  HCR6  0   0.283  -5.3187  -0.7896  -1.7170
 1GR  H17  H  HOH1  0   0.477  -3.3889  -1.1911  -2.7873

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
 1GR  O01  C16  single    1.344  0.020  1.344
 1GR  C16  C15  aromatic  1.393  0.020  1.393
 1GR  C16  C17  aromatic  1.391  0.020  1.391
 1GR  C15  C14  aromatic  1.383  0.020  1.383
 1GR  C17  C18  aromatic  1.392  0.020  1.392
 1GR  C14  C13  aromatic  1.394  0.020  1.394
 1GR  C18  C13  aromatic  1.401  0.020  1.401
 1GR  C18  O02  single    1.343  0.020  1.343
 1GR  C13  C12  single    1.465  0.020  1.465
 1GR  C10  C11  aromatic  1.396  0.020  1.396
 1GR  C10  C09  aromatic  1.373  0.020  1.373
 1GR  C12  C11  aromatic  1.423  0.020  1.423
 1GR  C12  N02  aromatic  1.306  0.020  1.306
 1GR  C11  C05  aromatic  1.411  0.020  1.411
 1GR  C09  C08  aromatic  1.402  0.020  1.402
 1GR  N02  N01  aromatic  1.341  0.020  1.341
 1GR  C01  C02  single    1.524  0.020  1.524
 1GR  C05  N01  aromatic  1.365  0.020  1.365
 1GR  C05  C06  aromatic  1.417  0.020  1.417
 1GR  N01  C04  single    1.452  0.020  1.452
 1GR  C08  C06  aromatic  1.382  0.020  1.382
 1GR  C06  C07  single    1.496  0.020  1.496
 1GR  C02  C04  single    1.531  0.020  1.531
 1GR  C02  C03  single    1.525  0.020  1.525
 1GR  C07  F02  single    1.334  0.020  1.334
 1GR  C07  F03  single    1.341  0.020  1.341
 1GR  C07  F01  single    1.344  0.020  1.344
 1GR  C01  H1   single    0.970  0.020  1.090
 1GR  C01  H2   single    0.970  0.020  1.090
 1GR  C01  H3   single    0.970  0.020  1.090
 1GR  C02  H4   single    0.970  0.020  1.090
 1GR  C03  H5   single    0.970  0.020  1.090
 1GR  C03  H6   single    0.970  0.020  1.090
 1GR  C03  H7   single    0.970  0.020  1.090
 1GR  C04  H8   single    0.970  0.020  1.090
 1GR  C04  H9   single    0.970  0.020  1.090
 1GR  C08  H10  single    0.930  0.020  1.080
 1GR  C09  H11  single    0.930  0.020  1.080
 1GR  C10  H12  single    0.930  0.020  1.080
 1GR  C14  H13  single    0.930  0.020  1.080
 1GR  C15  H14  single    0.930  0.020  1.080
 1GR  O01  H15  single    0.850  0.020  0.980
 1GR  C17  H16  single    0.930  0.020  1.080
 1GR  O02  H17  single    0.850  0.020  0.980

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
 1GR  H3   C01  H2   107.65  3.000
 1GR  H3   C01  H1   107.73  3.000
 1GR  H2   C01  H1   107.67  3.000
 1GR  H3   C01  C02  112.38  3.000
 1GR  H2   C01  C02  110.35  3.000
 1GR  H1   C01  C02  110.88  3.000
 1GR  H4   C02  C04  108.31  3.000
 1GR  H4   C02  C03  108.21  3.000
 1GR  C04  C02  C03  108.67  3.000
 1GR  H4   C02  C01  108.26  3.000
 1GR  C03  C02  C01  110.89  3.000
 1GR  C04  C02  C01  112.38  3.000
 1GR  H7   C03  H6   107.80  3.000
 1GR  H7   C03  H5   107.56  3.000
 1GR  H6   C03  H5   107.78  3.000
 1GR  H7   C03  C02  110.80  3.000
 1GR  H6   C03  C02  111.62  3.000
 1GR  H5   C03  C02  111.11  3.000
 1GR  H9   C04  H8   106.29  3.000
 1GR  H9   C04  N01  106.10  3.000
 1GR  H8   C04  N01  109.42  3.000
 1GR  H9   C04  C02  109.85  3.000
 1GR  H8   C04  C02  110.78  3.000
 1GR  N01  C04  C02  114.02  3.000
 1GR  C05  N01  N02  111.33  3.000
 1GR  C05  N01  C04  131.38  3.000
 1GR  N02  N01  C04  116.43  3.000
 1GR  C12  N02  N01  108.43  3.000
 1GR  C11  C05  C06  119.36  3.000
 1GR  C06  C05  N01  135.13  3.000
 1GR  C11  C05  N01  105.46  3.000
 1GR  C08  C06  C07  118.60  3.000
 1GR  C07  C06  C05  124.05  3.000
 1GR  C08  C06  C05  117.25  3.000
 1GR  F03  C07  F02  106.24  3.000
 1GR  F03  C07  F01  106.76  3.000
 1GR  F02  C07  F01  106.46  3.000
 1GR  F01  C07  C06  111.43  3.000
 1GR  F03  C07  C06  112.99  3.000
 1GR  F02  C07  C06  112.51  3.000
 1GR  H10  C08  C09  117.47  3.000
 1GR  H10  C08  C06  119.66  3.000
 1GR  C09  C08  C06  122.86  3.000
 1GR  H11  C09  C10  120.65  3.000
 1GR  H11  C09  C08  119.07  3.000
 1GR  C10  C09  C08  120.27  3.000
 1GR  H12  C10  C11  120.63  3.000
 1GR  H12  C10  C09  121.05  3.000
 1GR  C11  C10  C09  118.31  3.000
 1GR  C12  C11  C10  132.95  3.000
 1GR  C12  C11  C05  105.13  3.000
 1GR  C10  C11  C05  121.90  3.000
 1GR  C13  C12  C11  127.10  3.000
 1GR  C11  C12  N02  109.65  3.000
 1GR  C13  C12  N02  123.25  3.000
 1GR  C18  C13  C14  117.77  3.000
 1GR  C18  C13  C12  122.05  3.000
 1GR  C14  C13  C12  120.17  3.000
 1GR  H13  C14  C15  118.60  3.000
 1GR  H13  C14  C13  118.89  3.000
 1GR  C15  C14  C13  122.51  3.000
 1GR  H14  C15  C16  120.39  3.000
 1GR  H14  C15  C14  120.70  3.000
 1GR  C16  C15  C14  118.90  3.000
 1GR  C17  C16  O01  122.12  3.000
 1GR  C17  C16  C15  119.95  3.000
 1GR  O01  C16  C15  117.93  3.000
 1GR  H15  O01  C16  110.69  3.000
 1GR  H16  C17  C18  119.54  3.000
 1GR  H16  C17  C16  120.06  3.000
 1GR  C18  C17  C16  120.40  3.000
 1GR  O02  C18  C17  121.38  3.000
 1GR  O02  C18  C13  118.15  3.000
 1GR  C17  C18  C13  120.46  3.000
 1GR  H17  O02  C18  110.23  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
 1GR  CONST_01  C13  C12  N02  N01  180.00   0.0  0
 1GR  CONST_02  C11  C12  N02  N01    0.00   0.0  0
 1GR  CONST_03  C10  C11  C05  N01  180.00   0.0  0
 1GR  CONST_04  C12  C11  C05  N01    0.00   0.0  0
 1GR  CONST_05  C08  C06  C05  N01  180.00   0.0  0
 1GR  CONST_08  C10  C11  C12  N02  180.00   0.0  0
 1GR  CONST_09  C05  C11  C12  N02    0.00   0.0  0
 1GR  CONST_10  C11  C05  N01  N02    0.00   0.0  0
 1GR  CONST_11  C06  C05  N01  N02  180.00   0.0  0
 1GR  CONST_12  C09  C10  C11  C05    0.00   0.0  0
 1GR  CONST_13  C13  C12  C11  C05  180.00   0.0  0
 1GR  CONST_14  C12  N02  N01  C05    0.00   0.0  0
 1GR  CONST_15  C09  C08  C06  C05    0.00   0.0  0
 1GR  CONST_16  C10  C11  C05  C06    0.00   0.0  0
 1GR  CONST_17  C12  C11  C05  C06  180.00   0.0  0
 1GR  CONST_18  C10  C09  C08  C06    0.00   0.0  0
 1GR  CONST_19  C11  C10  C09  C08    0.00   0.0  0
 1GR  CONST_20  C11  C05  C06  C08    0.00   0.0  0
 1GR  CONST_21  C12  C11  C10  C09  180.00   0.0  0
 1GR  CONST_22  C13  C12  C11  C10    0.00   0.0  0
 1GR  CONST_25  C15  C14  C13  C12  180.00   0.0  0
 1GR  CONST_26  C17  C18  C13  C12  180.00   0.0  0
 1GR  CONST_27  C16  C15  C14  C13    0.00   0.0  0
 1GR  CONST_28  C16  C17  C18  C13    0.00   0.0  0
 1GR  CONST_29  C17  C16  C15  C14    0.00   0.0  0
 1GR  CONST_30  C17  C18  C13  C14    0.00   0.0  0
 1GR  CONST_31  C18  C17  C16  C15    0.00   0.0  0
 1GR  CONST_32  C18  C13  C14  C15    0.00   0.0  0
 1GR  CONST_33  C12  N02  N01  C04  180.00   0.0  0
 1GR  CONST_34  C11  C05  N01  C04  180.00   0.0  0
 1GR  CONST_35  C06  C05  N01  C04    0.00   0.0  0
 1GR  CONST_36  C07  C06  C05  N01    0.00   0.0  0
 1GR  CONST_37  C11  C05  C06  C07  180.00   0.0  0
 1GR  CONST_38  C09  C08  C06  C07  180.00   0.0  0
 1GR  CONST_39  O02  C18  C13  C12    0.00   0.0  0
 1GR  CONST_40  O01  C16  C15  C14  180.00   0.0  0
 1GR  CONST_41  O02  C18  C13  C14  180.00   0.0  0
 1GR  CONST_42  O02  C18  C17  C16  180.00   0.0  0
 1GR  CONST_43  C18  C17  C16  O01  180.00   0.0  0
 1GR  CONST_44  H12  C10  C11  C05  180.00   0.0  0
 1GR  CONST_45  H10  C08  C06  C05  180.00   0.0  0
 1GR  CONST_46  H11  C09  C08  C06  180.00   0.0  0
 1GR  CONST_47  H13  C14  C13  C12    0.00   0.0  0
 1GR  CONST_48  H14  C15  C14  C13  180.00   0.0  0
 1GR  CONST_49  H16  C17  C18  C13  180.00   0.0  0
 1GR  Var_01    N02  N01  C04  C02  -87.84  30.0  2
 1GR  Var_02    F02  C07  C06  C05  176.00  30.0  2
 1GR  Var_03    N01  C04  C02  C01   65.63  30.0  3
 1GR  Var_04    H5   C03  C02  C01   61.31  30.0  3
 1GR  Var_05    H1   C01  C02  C03  -61.49  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
 1GR  plan-1  C12  0.020
 1GR  plan-1  C13  0.020
 1GR  plan-1  C14  0.020
 1GR  plan-1  C15  0.020
 1GR  plan-1  C16  0.020
 1GR  plan-1  O01  0.020
 1GR  plan-1  C17  0.020
 1GR  plan-1  C18  0.020
 1GR  plan-1  O02  0.020
 1GR  plan-1  H13  0.020
 1GR  plan-1  H14  0.020
 1GR  plan-1  H16  0.020
 1GR  plan-2  C04  0.020
 1GR  plan-2  N01  0.020
 1GR  plan-2  N02  0.020
 1GR  plan-2  C05  0.020
 1GR  plan-2  C06  0.020
 1GR  plan-2  C07  0.020
 1GR  plan-2  C08  0.020
 1GR  plan-2  C09  0.020
 1GR  plan-2  C10  0.020
 1GR  plan-2  C11  0.020
 1GR  plan-2  C12  0.020
 1GR  plan-2  C13  0.020
 1GR  plan-2  H10  0.020
 1GR  plan-2  H11  0.020
 1GR  plan-2  H12  0.020

