# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 20:01:38 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
#
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
 1GS  1GS  4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol  ligand  42  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1GS
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
 1GS  C01  C  CH3   0  -0.651   0.2088  -3.0978   1.2137
 1GS  C02  C  CH1   0  -0.266   1.2525  -2.8632   0.1297
 1GS  C03  C  CH3   0  -0.656   1.8645  -4.1758  -0.3483
 1GS  C04  C  CH2   0  -0.283   0.6693  -2.1364  -1.0823
 1GS  N01  N  NR5   0  -0.329  -0.0034  -0.8963  -0.7354
 1GS  N02  N  N     0  -0.318  -1.3330  -0.8710  -0.7488
 1GS  C05  C  CR56  0   0.278  -1.6497   0.3360  -0.2855
 1GS  C06  C  CR6   0  -0.253  -2.9341   0.9053  -0.0927
 1GS  C07  C  CT    0   1.064  -4.1493   0.1067  -0.4165
 1GS  F01  F  F     0  -0.317  -4.1565  -0.2952  -1.6967
 1GS  F02  F  F     0  -0.316  -4.2293  -1.0055   0.3295
 1GS  F03  F  F     0  -0.304  -5.2827   0.7882  -0.2181
 1GS  C08  C  CR16  0  -0.322  -3.0010   2.1807   0.3998
 1GS  C09  C  CR16  0  -0.271  -1.8327   2.9252   0.7080
 1GS  C10  C  CR16  0  -0.329  -0.5836   2.3968   0.5287
 1GS  C11  C  CR56  0  -0.164  -0.4878   1.0855   0.0278
 1GS  C12  C  CR5   0   0.471   0.5714   0.2318  -0.2875
 1GS  C13  C  CR6   0  -0.130   2.0157   0.4486  -0.2030
 1GS  C14  C  CR16  0  -0.253   2.8179   0.4756  -1.3393
 1GS  C15  C  CR16  0  -0.408   4.1821   0.6963  -1.2687
 1GS  C16  C  CR6   0   0.372   4.7695   0.9057  -0.0224
 1GS  O01  O  OH1   0  -0.626   6.0839   1.1367   0.1290
 1GS  C17  C  CR16  0  -0.471   3.9907   0.8857   1.1305
 1GS  C18  C  CR6   0   0.364   2.6240   0.6554   1.0428
 1GS  O02  O  OH1   0  -0.614   1.8372   0.6111   2.1280
 1GS  H1   H  HCH3  0   0.219  -0.6367  -3.6742   0.8316
 1GS  H2   H  HCH3  0   0.233   0.6442  -3.6565   2.0430
 1GS  H3   H  HCH3  0   0.234  -0.1810  -2.1639   1.6193
 1GS  H4   H  HCH1  0   0.242   2.0554  -2.2465   0.5452
 1GS  H5   H  HCH3  0   0.221   1.1037  -4.8293  -0.7813
 1GS  H6   H  HCH3  0   0.232   2.6310  -4.0082  -1.1067
 1GS  H7   H  HCH3  0   0.237   2.3290  -4.7108   0.4802
 1GS  H8   H  HCH2  0   0.271   1.4524  -1.9285  -1.8120
 1GS  H9   H  HCH2  0   0.270  -0.0791  -2.7581  -1.5725
 1GS  H10  H  HCR6  0   0.272  -3.9591   2.6540   0.5670
 1GS  H11  H  HCR6  0   0.264  -1.9490   3.9292   1.0927
 1GS  H12  H  HCR6  0   0.257   0.3044   2.9706   0.7611
 1GS  H13  H  HCR6  0   0.267   2.3609   0.3319  -2.3106
 1GS  H14  H  HCR6  0   0.274   4.7782   0.7175  -2.1729
 1GS  H15  H  HOH1  0   0.478   6.5270   1.1421  -0.7269
 1GS  H16  H  HCR6  0   0.280   4.4594   1.0498   2.0947
 1GS  H17  H  HOH1  0   0.479   2.3562   0.7537   2.9279

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
 1GS  O01  C16  single    1.343  0.020  1.343
 1GS  C16  C17  aromatic  1.391  0.020  1.391
 1GS  C16  C15  aromatic  1.394  0.020  1.394
 1GS  C17  C18  aromatic  1.389  0.020  1.389
 1GS  C15  C14  aromatic  1.384  0.020  1.384
 1GS  C18  O02  single    1.341  0.020  1.341
 1GS  C18  C13  aromatic  1.402  0.020  1.402
 1GS  C14  C13  aromatic  1.391  0.020  1.391
 1GS  C13  C12  single    1.463  0.020  1.463
 1GS  C03  C02  single    1.525  0.020  1.525
 1GS  C12  N01  aromatic  1.343  0.020  1.343
 1GS  C12  C11  aromatic  1.396  0.020  1.396
 1GS  C04  N01  single    1.453  0.020  1.453
 1GS  C04  C02  single    1.529  0.020  1.529
 1GS  C01  C02  single    1.523  0.020  1.523
 1GS  C10  C11  aromatic  1.407  0.020  1.407
 1GS  C10  C09  aromatic  1.368  0.020  1.368
 1GS  N01  N02  aromatic  1.330  0.020  1.330
 1GS  C11  C05  aromatic  1.418  0.020  1.418
 1GS  C09  C08  aromatic  1.419  0.020  1.419
 1GS  N02  C05  aromatic  1.331  0.020  1.331
 1GS  C05  C06  aromatic  1.418  0.020  1.418
 1GS  C08  C06  aromatic  1.369  0.020  1.369
 1GS  C06  C07  single    1.490  0.020  1.490
 1GS  F02  C07  single    1.342  0.020  1.342
 1GS  C07  F03  single    1.337  0.020  1.337
 1GS  C07  F01  single    1.342  0.020  1.342
 1GS  C01  H1   single    0.970  0.020  1.090
 1GS  C01  H2   single    0.970  0.020  1.090
 1GS  C01  H3   single    0.970  0.020  1.090
 1GS  C02  H4   single    0.970  0.020  1.090
 1GS  C03  H5   single    0.970  0.020  1.090
 1GS  C03  H6   single    0.970  0.020  1.090
 1GS  C03  H7   single    0.970  0.020  1.090
 1GS  C04  H8   single    0.970  0.020  1.090
 1GS  C04  H9   single    0.970  0.020  1.090
 1GS  C08  H10  single    0.930  0.020  1.080
 1GS  C09  H11  single    0.930  0.020  1.080
 1GS  C10  H12  single    0.930  0.020  1.080
 1GS  C14  H13  single    0.930  0.020  1.080
 1GS  C15  H14  single    0.930  0.020  1.080
 1GS  O01  H15  single    0.850  0.020  0.980
 1GS  C17  H16  single    0.930  0.020  1.080
 1GS  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
 1GS  H3   C01  H2   107.37  3.000
 1GS  H3   C01  H1   107.78  3.000
 1GS  H2   C01  H1   107.74  3.000
 1GS  H3   C01  C02  112.21  3.000
 1GS  H2   C01  C02  110.28  3.000
 1GS  H1   C01  C02  111.27  3.000
 1GS  H4   C02  C04  108.24  3.000
 1GS  H4   C02  C03  108.04  3.000
 1GS  C04  C02  C03  108.29  3.000
 1GS  H4   C02  C01  108.62  3.000
 1GS  C04  C02  C01  112.09  3.000
 1GS  C03  C02  C01  111.44  3.000
 1GS  H7   C03  H6   107.72  3.000
 1GS  H7   C03  H5   107.72  3.000
 1GS  H6   C03  H5   107.79  3.000
 1GS  H7   C03  C02  110.81  3.000
 1GS  H6   C03  C02  111.56  3.000
 1GS  H5   C03  C02  111.07  3.000
 1GS  H9   C04  H8   107.52  3.000
 1GS  H9   C04  N01  106.05  3.000
 1GS  H8   C04  N01  109.24  3.000
 1GS  H9   C04  C02  110.33  3.000
 1GS  H8   C04  C02  110.32  3.000
 1GS  N01  C04  C02  113.15  3.000
 1GS  C12  N01  N02  114.54  3.000
 1GS  N02  N01  C04  118.47  3.000
 1GS  C12  N01  C04  126.76  3.000
 1GS  C05  N02  N01  104.57  3.000
 1GS  C11  C05  C06  120.00  3.000
 1GS  C06  C05  N02  128.82  3.000
 1GS  C11  C05  N02  111.18  3.000
 1GS  C08  C06  C07  122.53  3.000
 1GS  C07  C06  C05  119.61  3.000
 1GS  C08  C06  C05  117.86  3.000
 1GS  F03  C07  F02  106.83  3.000
 1GS  F03  C07  F01  106.84  3.000
 1GS  F02  C07  F01  106.37  3.000
 1GS  F01  C07  C06  111.85  3.000
 1GS  F03  C07  C06  112.70  3.000
 1GS  F02  C07  C06  111.85  3.000
 1GS  H10  C08  C09  117.78  3.000
 1GS  H10  C08  C06  120.44  3.000
 1GS  C09  C08  C06  121.78  3.000
 1GS  H11  C09  C10  120.23  3.000
 1GS  H11  C09  C08  118.41  3.000
 1GS  C10  C09  C08  121.37  3.000
 1GS  H12  C10  C11  120.97  3.000
 1GS  H12  C10  C09  121.08  3.000
 1GS  C11  C10  C09  117.95  3.000
 1GS  C12  C11  C10  134.57  3.000
 1GS  C10  C11  C05  121.04  3.000
 1GS  C12  C11  C05  104.39  3.000
 1GS  C13  C12  C11  130.18  3.000
 1GS  C11  C12  N01  105.32  3.000
 1GS  C13  C12  N01  124.49  3.000
 1GS  C18  C13  C14  118.22  3.000
 1GS  C14  C13  C12  121.66  3.000
 1GS  C18  C13  C12  120.11  3.000
 1GS  H13  C14  C15  118.87  3.000
 1GS  H13  C14  C13  119.13  3.000
 1GS  C15  C14  C13  122.00  3.000
 1GS  H14  C15  C16  120.77  3.000
 1GS  H14  C15  C14  120.20  3.000
 1GS  C16  C15  C14  119.02  3.000
 1GS  C17  C16  O01  117.18  3.000
 1GS  C17  C16  C15  120.19  3.000
 1GS  O01  C16  C15  122.62  3.000
 1GS  H15  O01  C16  110.54  3.000
 1GS  H16  C17  C18  120.44  3.000
 1GS  H16  C17  C16  119.51  3.000
 1GS  C18  C17  C16  120.06  3.000
 1GS  O02  C18  C17  122.12  3.000
 1GS  O02  C18  C13  117.37  3.000
 1GS  C17  C18  C13  120.51  3.000
 1GS  H17  O02  C18  110.53  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
 1GS  CONST_03  C10  C11  C12  N01  180.00   0.0  0
 1GS  CONST_04  C05  C11  C12  N01    0.00   0.0  0
 1GS  CONST_05  C11  C05  N02  N01    0.00   0.0  0
 1GS  CONST_06  C06  C05  N02  N01  180.00   0.0  0
 1GS  CONST_07  C13  C12  N01  N02  180.00   0.0  0
 1GS  CONST_08  C11  C12  N01  N02    0.00   0.0  0
 1GS  CONST_09  C12  C11  C05  N02    0.00   0.0  0
 1GS  CONST_10  C10  C11  C05  N02  180.00   0.0  0
 1GS  CONST_11  C08  C06  C05  N02  180.00   0.0  0
 1GS  CONST_12  C13  C12  C11  C05  180.00   0.0  0
 1GS  CONST_13  C09  C10  C11  C05    0.00   0.0  0
 1GS  CONST_14  C12  N01  N02  C05    0.00   0.0  0
 1GS  CONST_15  C09  C08  C06  C05    0.00   0.0  0
 1GS  CONST_16  C12  C11  C05  C06  180.00   0.0  0
 1GS  CONST_17  C10  C11  C05  C06    0.00   0.0  0
 1GS  CONST_18  C10  C09  C08  C06    0.00   0.0  0
 1GS  CONST_19  C11  C10  C09  C08    0.00   0.0  0
 1GS  CONST_20  C11  C05  C06  C08    0.00   0.0  0
 1GS  CONST_21  C12  C11  C10  C09  180.00   0.0  0
 1GS  CONST_22  C13  C12  C11  C10    0.00   0.0  0
 1GS  CONST_25  C17  C18  C13  C12  180.00   0.0  0
 1GS  CONST_26  C15  C14  C13  C12  180.00   0.0  0
 1GS  CONST_27  C16  C17  C18  C13    0.00   0.0  0
 1GS  CONST_28  C16  C15  C14  C13    0.00   0.0  0
 1GS  CONST_29  C17  C16  C15  C14    0.00   0.0  0
 1GS  CONST_30  C17  C18  C13  C14    0.00   0.0  0
 1GS  CONST_31  C18  C17  C16  C15    0.00   0.0  0
 1GS  CONST_32  C18  C13  C14  C15    0.00   0.0  0
 1GS  CONST_33  C13  C12  N01  C04    0.00   0.0  0
 1GS  CONST_34  C11  C12  N01  C04  180.00   0.0  0
 1GS  CONST_35  C05  N02  N01  C04  180.00   0.0  0
 1GS  CONST_36  C07  C06  C05  N02    0.00   0.0  0
 1GS  CONST_37  C11  C05  C06  C07  180.00   0.0  0
 1GS  CONST_38  C09  C08  C06  C07  180.00   0.0  0
 1GS  CONST_39  O02  C18  C13  C12    0.00   0.0  0
 1GS  CONST_40  O01  C16  C15  C14  180.00   0.0  0
 1GS  CONST_41  O02  C18  C13  C14  180.00   0.0  0
 1GS  CONST_42  O02  C18  C17  C16  180.00   0.0  0
 1GS  CONST_43  C18  C17  C16  O01  180.00   0.0  0
 1GS  CONST_44  H12  C10  C11  C05  180.00   0.0  0
 1GS  CONST_45  H10  C08  C06  C05  180.00   0.0  0
 1GS  CONST_46  H11  C09  C08  C06  180.00   0.0  0
 1GS  CONST_47  H13  C14  C13  C12    0.00   0.0  0
 1GS  CONST_48  H16  C17  C18  C13  180.00   0.0  0
 1GS  CONST_49  H14  C15  C14  C13  180.00   0.0  0
 1GS  Var_01    C12  N01  C04  C02   69.03  30.0  2
 1GS  Var_02    F02  C07  C06  C05   61.33  30.0  2
 1GS  Var_03    N01  C04  C02  C01   53.76  30.0  1
 1GS  Var_04    H5   C03  C02  C01   61.18  30.0  3
 1GS  Var_05    H1   C01  C02  C03  -63.59  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
 1GS  plan-1  C12  0.020
 1GS  plan-1  C13  0.020
 1GS  plan-1  C14  0.020
 1GS  plan-1  C15  0.020
 1GS  plan-1  C16  0.020
 1GS  plan-1  O01  0.020
 1GS  plan-1  C17  0.020
 1GS  plan-1  C18  0.020
 1GS  plan-1  O02  0.020
 1GS  plan-1  H13  0.020
 1GS  plan-1  H14  0.020
 1GS  plan-1  H16  0.020
 1GS  plan-2  C04  0.020
 1GS  plan-2  N01  0.020
 1GS  plan-2  N02  0.020
 1GS  plan-2  C05  0.020
 1GS  plan-2  C06  0.020
 1GS  plan-2  C07  0.020
 1GS  plan-2  C08  0.020
 1GS  plan-2  C09  0.020
 1GS  plan-2  C10  0.020
 1GS  plan-2  C11  0.020
 1GS  plan-2  C12  0.020
 1GS  plan-2  C13  0.020
 1GS  plan-2  H10  0.020
 1GS  plan-2  H11  0.020
 1GS  plan-2  H12  0.020

