# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 13:31:01 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)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
 FKV  FKV  3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione  ligand  40  28  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FKV
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
 FKV  C2   C  CR5   0   0.304   2.1806   0.9877   0.0887
 FKV  C3   C  CH1   0  -0.210  -0.4149  -0.4763   1.9783
 FKV  C5   C  CR16  0  -0.273  -2.0392   0.5548   0.3425
 FKV  C7   C  CR6   0  -0.202  -4.1115  -0.5298  -0.2099
 FKV  C9   C  CR16  0  -0.300  -2.5823  -1.5664   1.3210
 FKV  C10  C  CT    0   1.052  -5.3861  -0.5247  -0.9930
 FKV  C11  C  CH3   0  -0.650  -0.4789   0.5083   3.1351
 FKV  C12  C  CH2   0  -0.723   3.0239   2.1691  -0.2459
 FKV  C13  C  CT    0   0.984   4.3365   2.1472   0.4976
 FKV  C15  C  CR6   0   0.679   1.5929  -2.9809  -1.0652
 FKV  C14  C  CR6   0   0.532   2.9430  -0.9312  -1.5561
 FKV  C1   C  CR56  0  -0.380   2.2120  -0.2979  -0.4953
 FKV  N2   N  NR16  0  -0.735   2.5562  -2.2582  -1.7349
 FKV  O    O  O     0  -0.462   1.3465  -4.1369  -1.3274
 FKV  N3   N  NR16  0  -0.752   0.9258  -2.2942  -0.0763
 FKV  C    C  CR56  0   0.787   1.2431  -1.0016   0.1870
 FKV  N1   N  NR5   0  -0.361   0.7119  -0.1850   1.0991
 FKV  N    N  N     0  -0.272   1.2749   1.0402   1.0326
 FKV  F5   F  F     0  -0.305   4.1634   2.2213   1.8246
 FKV  F4   F  F     0  -0.303   5.0348   1.0287   0.2642
 FKV  F3   F  F     0  -0.307   5.1160   3.1786   0.1465
 FKV  C4   C  CR6   0   0.128  -1.7042  -0.5010   1.1874
 FKV  C8   C  CR16  0  -0.265  -3.7853  -1.5855   0.6272
 FKV  F2   F  F     0  -0.312  -6.0317   0.6446  -0.8819
 FKV  F1   F  F     0  -0.314  -5.1623  -0.7115  -2.3029
 FKV  F    F  F     0  -0.302  -6.2355  -1.4790  -0.6036
 FKV  C6   C  CR16  0  -0.251  -3.2329   0.5417  -0.3541
 FKV  H1   H  HCH1  0   0.295  -0.2348  -1.4717   2.3932
 FKV  H2   H  HCR6  0   0.271  -1.3688   1.3975   0.2276
 FKV  H3   H  HCR6  0   0.273  -2.3355  -2.3937   1.9756
 FKV  H4   H  HCH3  0   0.257  -1.2923   0.2126   3.7957
 FKV  H5   H  HCH3  0   0.257   0.4466   0.4989   3.7089
 FKV  H6   H  HCH3  0   0.247  -0.6693   1.5225   2.7900
 FKV  H7   H  HCH2  0   0.309   3.2327   2.1935  -1.3162
 FKV  H8   H  HCH2  0   0.312   2.4995   3.0900   0.0133
 FKV  H9   H  HNR6  0   0.432   3.0355  -2.7714  -2.4649
 FKV  H10  H  HNR6  0   0.439   0.2077  -2.7958   0.4273
 FKV  H11  H  HCR6  0   0.276  -4.4504  -2.4291   0.7503
 FKV  H12  H  HCR6  0   0.278  -3.4723   1.3730  -1.0047
 FKV  O1   O  O     0  -0.435   3.7977  -0.4294  -2.2560

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
 FKV  O    C15  double    1.211  0.020  1.211
 FKV  C15  N2   single    1.378  0.020  1.378
 FKV  C15  N3   single    1.376  0.020  1.376
 FKV  N2   C14  single    1.394  0.020  1.394
 FKV  N3   C    single    1.357  0.020  1.357
 FKV  C14  O1   double    1.213  0.020  1.213
 FKV  C14  C1   single    1.436  0.020  1.436
 FKV  C    C1   aromatic  1.378  0.020  1.378
 FKV  C    N1   aromatic  1.335  0.020  1.335
 FKV  C1   C2   aromatic  1.412  0.020  1.412
 FKV  C9   C8   aromatic  1.389  0.020  1.389
 FKV  C9   C4   aromatic  1.387  0.020  1.387
 FKV  N1   C3   single    1.459  0.020  1.459
 FKV  N1   N    aromatic  1.350  0.020  1.350
 FKV  C8   C7   aromatic  1.386  0.020  1.386
 FKV  C3   C4   single    1.513  0.020  1.513
 FKV  C3   C11  single    1.520  0.020  1.520
 FKV  C2   N    aromatic  1.309  0.020  1.309
 FKV  C2   C12  single    1.490  0.020  1.490
 FKV  F5   C13  single    1.340  0.020  1.340
 FKV  C4   C5   aromatic  1.393  0.020  1.393
 FKV  C12  C13  single    1.509  0.020  1.509
 FKV  F    C10  single    1.336  0.020  1.336
 FKV  C7   C10  single    1.496  0.020  1.496
 FKV  C7   C6   aromatic  1.393  0.020  1.393
 FKV  F2   C10  single    1.340  0.020  1.340
 FKV  C13  F4   single    1.339  0.020  1.339
 FKV  C13  F3   single    1.340  0.020  1.340
 FKV  C10  F1   single    1.342  0.020  1.342
 FKV  C5   C6   aromatic  1.382  0.020  1.382
 FKV  C3   H1   single    0.970  0.020  1.090
 FKV  C5   H2   single    0.930  0.020  1.080
 FKV  C9   H3   single    0.930  0.020  1.080
 FKV  C11  H4   single    0.970  0.020  1.090
 FKV  C11  H5   single    0.970  0.020  1.090
 FKV  C11  H6   single    0.970  0.020  1.090
 FKV  C12  H7   single    0.970  0.020  1.090
 FKV  C12  H8   single    0.970  0.020  1.090
 FKV  N2   H9   single    0.860  0.020  1.020
 FKV  N3   H10  single    0.860  0.020  1.020
 FKV  C8   H11  single    0.930  0.020  1.080
 FKV  C6   H12  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
 FKV  N    C2   C1   110.49  3.000
 FKV  N    C2   C12  121.45  3.000
 FKV  C1   C2   C12  128.06  3.000
 FKV  H1   C3   C4   108.90  3.000
 FKV  H1   C3   N1   106.45  3.000
 FKV  C4   C3   N1   110.27  3.000
 FKV  H1   C3   C11  107.93  3.000
 FKV  C4   C3   C11  111.87  3.000
 FKV  N1   C3   C11  111.21  3.000
 FKV  H2   C5   C6   119.25  3.000
 FKV  H2   C5   C4   120.35  3.000
 FKV  C6   C5   C4   120.41  3.000
 FKV  C6   C7   C8   119.99  3.000
 FKV  C6   C7   C10  118.73  3.000
 FKV  C8   C7   C10  121.28  3.000
 FKV  H3   C9   C8   119.24  3.000
 FKV  H3   C9   C4   120.04  3.000
 FKV  C8   C9   C4   120.72  3.000
 FKV  F    C10  F1   106.93  3.000
 FKV  F1   C10  F2   106.42  3.000
 FKV  F    C10  F2   107.03  3.000
 FKV  F1   C10  C7   111.62  3.000
 FKV  F2   C10  C7   111.72  3.000
 FKV  F    C10  C7   112.76  3.000
 FKV  H6   C11  H5   108.90  3.000
 FKV  H6   C11  H4   108.36  3.000
 FKV  H5   C11  H4   108.23  3.000
 FKV  H6   C11  C3   111.69  3.000
 FKV  H5   C11  C3   111.07  3.000
 FKV  H4   C11  C3   108.49  3.000
 FKV  H8   C12  H7   107.84  3.000
 FKV  H8   C12  C13  108.26  3.000
 FKV  H7   C12  C13  108.51  3.000
 FKV  H8   C12  C2   110.12  3.000
 FKV  H7   C12  C2   110.27  3.000
 FKV  C13  C12  C2   111.74  3.000
 FKV  F3   C13  F4   107.10  3.000
 FKV  F3   C13  F5   106.98  3.000
 FKV  F4   C13  F5   106.62  3.000
 FKV  F3   C13  C12  111.46  3.000
 FKV  F4   C13  C12  112.33  3.000
 FKV  F5   C13  C12  112.01  3.000
 FKV  N3   C15  O    122.23  3.000
 FKV  N3   C15  N2   115.23  3.000
 FKV  O    C15  N2   122.54  3.000
 FKV  N2   C14  C1   111.93  3.000
 FKV  C1   C14  O1   127.05  3.000
 FKV  N2   C14  O1   121.02  3.000
 FKV  C    C1   C14  119.90  3.000
 FKV  C    C1   C2   104.15  3.000
 FKV  C14  C1   C2   135.93  3.000
 FKV  H9   N2   C14  116.33  3.000
 FKV  H9   N2   C15  114.53  3.000
 FKV  C14  N2   C15  129.13  3.000
 FKV  H10  N3   C    122.85  3.000
 FKV  H10  N3   C15  117.06  3.000
 FKV  C    N3   C15  120.10  3.000
 FKV  N1   C    N3   128.50  3.000
 FKV  N1   C    C1   107.81  3.000
 FKV  N3   C    C1   123.69  3.000
 FKV  N    N1   C    110.83  3.000
 FKV  N    N1   C3   122.21  3.000
 FKV  C    N1   C3   126.68  3.000
 FKV  N1   N    C2   106.71  3.000
 FKV  C9   C4   C5   119.23  3.000
 FKV  C5   C4   C3   120.64  3.000
 FKV  C9   C4   C3   120.12  3.000
 FKV  H11  C8   C9   119.12  3.000
 FKV  H11  C8   C7   121.21  3.000
 FKV  C9   C8   C7   119.67  3.000
 FKV  H12  C6   C7   120.89  3.000
 FKV  H12  C6   C5   119.12  3.000
 FKV  C7   C6   C5   119.99  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
 FKV  CONST_01  N1   C    C1   C2     0.00   0.0  0
 FKV  CONST_02  C    N1   N    C2     0.00   0.0  0
 FKV  CONST_03  C8   C9   C4   C5     0.00   0.0  0
 FKV  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 FKV  CONST_05  C4   C9   C8   C7     0.00   0.0  0
 FKV  CONST_06  C4   C5   C6   C7     0.00   0.0  0
 FKV  CONST_07  C6   C7   C8   C9     0.00   0.0  0
 FKV  CONST_08  C6   C5   C4   C9     0.00   0.0  0
 FKV  CONST_09  N    N1   C    C1     0.00   0.0  0
 FKV  CONST_10  N1   N    C2   C1     0.00   0.0  0
 FKV  CONST_11  N    C2   C1   C      0.00   0.0  0
 FKV  CONST_12  N3   C15  N2   C14    0.00   0.0  0
 FKV  CONST_13  C    N3   C15  N2     0.00   0.0  0
 FKV  CONST_14  C3   N1   N    C2   180.00   0.0  0
 FKV  CONST_15  N3   C    N1   C3     0.00   0.0  0
 FKV  CONST_16  C1   C    N1   C3   180.00   0.0  0
 FKV  CONST_17  C8   C9   C4   C3   180.00   0.0  0
 FKV  CONST_18  C6   C5   C4   C3   180.00   0.0  0
 FKV  CONST_19  C10  C7   C6   C5   180.00   0.0  0
 FKV  CONST_20  C10  C7   C8   C9   180.00   0.0  0
 FKV  CONST_21  C14  C1   C2   C12    0.00   0.0  0
 FKV  CONST_22  C    C1   C2   C12  180.00   0.0  0
 FKV  CONST_23  N1   N    C2   C12  180.00   0.0  0
 FKV  CONST_24  O    C15  N2   C14  180.00   0.0  0
 FKV  CONST_25  C    N3   C15  O    180.00   0.0  0
 FKV  CONST_26  H3   C9   C4   C5   180.00   0.0  0
 FKV  CONST_27  H2   C5   C6   C7   180.00   0.0  0
 FKV  CONST_28  H11  C8   C9   C4   180.00   0.0  0
 FKV  CONST_29  H12  C6   C5   C4   180.00   0.0  0
 FKV  CONST_30  H10  N3   C15  N2   180.00   0.0  0
 FKV  CONST_31  H9   N2   C15  N3   180.00   0.0  0
 FKV  Var_01    C1   C2   C12  C13  -85.53  30.0  2
 FKV  Var_02    F    C10  C7   C8    11.83  30.0  2
 FKV  Var_03    F5   C13  C12  C2   -63.04  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FKV  chir_01  C3  N1  C4  C11  positiv

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
 FKV  plan-1  C3   0.020
 FKV  plan-1  C5   0.020
 FKV  plan-1  C7   0.020
 FKV  plan-1  C9   0.020
 FKV  plan-1  C10  0.020
 FKV  plan-1  C4   0.020
 FKV  plan-1  C8   0.020
 FKV  plan-1  C6   0.020
 FKV  plan-1  H2   0.020
 FKV  plan-1  H3   0.020
 FKV  plan-1  H11  0.020
 FKV  plan-1  H12  0.020
 FKV  plan-2  C2   0.020
 FKV  plan-2  C3   0.020
 FKV  plan-2  C12  0.020
 FKV  plan-2  C15  0.020
 FKV  plan-2  C14  0.020
 FKV  plan-2  C1   0.020
 FKV  plan-2  N2   0.020
 FKV  plan-2  O    0.020
 FKV  plan-2  N3   0.020
 FKV  plan-2  C    0.020
 FKV  plan-2  N1   0.020
 FKV  plan-2  N    0.020
 FKV  plan-2  H9   0.020
 FKV  plan-2  H10  0.020
 FKV  plan-2  O1   0.020

