# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 05:04:47 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(=O)c2c(C1)[nH]nc2C(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
 FJ1  FJ1  6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one  ligand  27  16  .  2022-07-25  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_FJ1
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
 FJ1  C01  C  CH2   0  -0.546  -2.0678   1.2780  -0.5909
 FJ1  C02  C  CT    0  -0.147  -2.8738   0.1716   0.1137
 FJ1  C03  C  CH2   0  -0.485  -2.3340  -1.2068  -0.3124
 FJ1  C04  C  C     0   0.348  -0.5723   1.2351  -0.3628
 FJ1  C05  C  CR5   0  -0.278  -0.0351  -0.1085  -0.2223
 FJ1  C06  C  CR5   0   0.485  -0.8573  -1.2191  -0.1922
 FJ1  N07  N  NR15  0  -0.508  -0.0506  -2.2707  -0.0354
 FJ1  N08  N  N     0  -0.248   1.2382  -1.9432   0.0395
 FJ1  C09  C  CR5   0  -0.033   1.2647  -0.6377  -0.0689
 FJ1  C10  C  CH3   0  -0.642  -4.3366   0.2832  -0.3069
 FJ1  C11  C  CH3   0  -0.636  -2.7750   0.3360   1.6324
 FJ1  O12  O  O     0  -0.405   0.1183   2.2343  -0.3357
 FJ1  C13  C  CT    0   1.073   2.5594   0.0946  -0.0266
 FJ1  F14  F  F     0  -0.311   2.6073   0.9541   0.9965
 FJ1  F15  F  F     0  -0.306   3.5897  -0.7417   0.1076
 FJ1  F16  F  F     0  -0.311   2.7604   0.8011  -1.1440
 FJ1  H1   H  HCH2  0   0.280  -2.2156   1.1955  -1.6758
 FJ1  H2   H  HCH2  0   0.269  -2.4427   2.2616  -0.2990
 FJ1  H3   H  HCH2  0   0.279  -2.7856  -2.0030   0.2839
 FJ1  H4   H  HCH2  0   0.282  -2.6047  -1.4039  -1.3552
 FJ1  H5   H  HNR5  0   0.433  -0.3164  -3.2419   0.0343
 FJ1  H6   H  HCH3  0   0.231  -4.4493   0.1820  -1.3881
 FJ1  H7   H  HCH3  0   0.236  -4.9383  -0.4952   0.1664
 FJ1  H8   H  HCH3  0   0.236  -4.7537   1.2494  -0.0161
 FJ1  H9   H  HCH3  0   0.236  -3.1464   1.3166   1.9347
 FJ1  H10  H  HCH3  0   0.236  -3.3771  -0.4188   2.1412
 FJ1  H11  H  HCH3  0   0.234  -1.7523   0.2444   2.0024

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
 FJ1  F14  C13  single    1.337  0.020  1.337
 FJ1  F16  C13  single    1.337  0.020  1.337
 FJ1  C13  C09  single    1.488  0.020  1.488
 FJ1  C13  F15  single    1.334  0.020  1.334
 FJ1  N08  C09  aromatic  1.310  0.020  1.310
 FJ1  N08  N07  aromatic  1.332  0.020  1.332
 FJ1  C09  C05  aromatic  1.412  0.020  1.412
 FJ1  N07  C06  aromatic  1.335  0.020  1.335
 FJ1  C05  C06  aromatic  1.382  0.020  1.382
 FJ1  C05  C04  single    1.454  0.020  1.454
 FJ1  C06  C03  single    1.482  0.020  1.482
 FJ1  O12  C04  double    1.215  0.020  1.215
 FJ1  C04  C01  single    1.513  0.020  1.513
 FJ1  C03  C02  single    1.540  0.020  1.540
 FJ1  C01  C02  single    1.539  0.020  1.539
 FJ1  C02  C10  single    1.526  0.020  1.526
 FJ1  C02  C11  single    1.531  0.020  1.531
 FJ1  C01  H1   single    0.970  0.020  1.090
 FJ1  C01  H2   single    0.970  0.020  1.090
 FJ1  C03  H3   single    0.970  0.020  1.090
 FJ1  C03  H4   single    0.970  0.020  1.090
 FJ1  N07  H5   single    0.860  0.020  1.020
 FJ1  C10  H6   single    0.970  0.020  1.090
 FJ1  C10  H7   single    0.970  0.020  1.090
 FJ1  C10  H8   single    0.970  0.020  1.090
 FJ1  C11  H9   single    0.970  0.020  1.090
 FJ1  C11  H10  single    0.970  0.020  1.090
 FJ1  C11  H11  single    0.970  0.020  1.090

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
 FJ1  H2   C01  H1   106.59  3.000
 FJ1  H2   C01  C04  108.93  3.000
 FJ1  H1   C01  C04  106.24  3.000
 FJ1  H2   C01  C02  110.20  3.000
 FJ1  H1   C01  C02  109.13  3.000
 FJ1  C04  C01  C02  115.34  3.000
 FJ1  C11  C02  C10  109.11  3.000
 FJ1  C11  C02  C03  110.36  3.000
 FJ1  C10  C02  C03  108.97  3.000
 FJ1  C11  C02  C01  110.07  3.000
 FJ1  C10  C02  C01  108.85  3.000
 FJ1  C03  C02  C01  109.45  3.000
 FJ1  H4   C03  H3   106.64  3.000
 FJ1  H4   C03  C06  108.79  3.000
 FJ1  H3   C03  C06  111.20  3.000
 FJ1  H4   C03  C02  109.74  3.000
 FJ1  H3   C03  C02  110.87  3.000
 FJ1  C06  C03  C02  109.52  3.000
 FJ1  O12  C04  C05  123.23  3.000
 FJ1  O12  C04  C01  122.80  3.000
 FJ1  C05  C04  C01  113.94  3.000
 FJ1  C09  C05  C06  104.13  3.000
 FJ1  C06  C05  C04  121.66  3.000
 FJ1  C09  C05  C04  134.20  3.000
 FJ1  N07  C06  C05  106.03  3.000
 FJ1  C05  C06  C03  125.76  3.000
 FJ1  N07  C06  C03  128.21  3.000
 FJ1  H5   N07  N08  119.18  3.000
 FJ1  H5   N07  C06  127.38  3.000
 FJ1  N08  N07  C06  113.44  3.000
 FJ1  C09  N08  N07  105.06  3.000
 FJ1  C13  C09  N08  120.37  3.000
 FJ1  N08  C09  C05  111.34  3.000
 FJ1  C13  C09  C05  128.29  3.000
 FJ1  H8   C10  H7   107.76  3.000
 FJ1  H8   C10  H6   107.84  3.000
 FJ1  H7   C10  H6   107.84  3.000
 FJ1  H8   C10  C02  110.95  3.000
 FJ1  H7   C10  C02  110.89  3.000
 FJ1  H6   C10  C02  111.41  3.000
 FJ1  H11  C11  H10  107.51  3.000
 FJ1  H11  C11  H9   107.48  3.000
 FJ1  H10  C11  H9   107.73  3.000
 FJ1  H11  C11  C02  112.82  3.000
 FJ1  H10  C11  C02  110.66  3.000
 FJ1  H9   C11  C02  110.45  3.000
 FJ1  F16  C13  F15  107.41  3.000
 FJ1  F15  C13  F14  107.37  3.000
 FJ1  F16  C13  F14  107.12  3.000
 FJ1  F15  C13  C09  111.49  3.000
 FJ1  F16  C13  C09  111.53  3.000
 FJ1  F14  C13  C09  111.67  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
 FJ1  CONST_01  N07  N08  C09  C05    0.00   0.0  0
 FJ1  CONST_02  N08  N07  C06  C05    0.00   0.0  0
 FJ1  CONST_03  C09  N08  N07  C06    0.00   0.0  0
 FJ1  CONST_04  N08  C09  C05  C06    0.00   0.0  0
 FJ1  CONST_05  C09  C05  C06  N07    0.00   0.0  0
 FJ1  CONST_06  C13  C09  C05  C04    0.00   0.0  0
 FJ1  CONST_07  C13  C09  C05  C06  180.00   0.0  0
 FJ1  CONST_08  C13  C09  N08  N07  180.00   0.0  0
 FJ1  CONST_09  H5   N07  C06  C03    0.00   0.0  0
 FJ1  Var_01    C09  C05  C04  C01  176.27  30.0  1
 FJ1  Var_02    C06  C03  C02  C01   48.41  30.0  1
 FJ1  Var_03    N07  C06  C03  C02  156.21  30.0  1
 FJ1  Var_04    C05  C04  C01  C02   33.51  30.0  1
 FJ1  Var_05    C04  C01  C02  C03  -56.33  30.0  1
 FJ1  Var_06    F14  C13  C09  C05   60.99  30.0  2
 FJ1  Var_07    H6   C10  C02  C01   59.24  30.0  3
 FJ1  Var_08    H9   C11  C02  C01   58.43  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
 FJ1  plan-1  C01  0.020
 FJ1  plan-1  C04  0.020
 FJ1  plan-1  C05  0.020
 FJ1  plan-1  O12  0.020
 FJ1  plan-2  C03  0.020
 FJ1  plan-2  C04  0.020
 FJ1  plan-2  C05  0.020
 FJ1  plan-2  C06  0.020
 FJ1  plan-2  N07  0.020
 FJ1  plan-2  N08  0.020
 FJ1  plan-2  C09  0.020
 FJ1  plan-2  C13  0.020
 FJ1  plan-2  H5   0.020

