# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 01:32:30 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)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
 7FX  7FX  '[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone'  ligand  35  23  .  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_7FX
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
 7FX  C01  C  CH2   0  -0.320  -0.0776   0.9174   0.5908
 7FX  C02  C  CH1   0  -0.248  -2.5639   0.8080   0.3606
 7FX  C03  C  CR5   0   0.728  -1.1335  -1.2407   0.5987
 7FX  C04  C  CT    0   1.028  -3.7120   0.9903  -0.6293
 7FX  C05  C  CH2   0  -0.484  -1.2795   1.4374  -0.1724
 7FX  C06  C  CR15  0  -0.522  -1.3950  -2.5609   0.9001
 7FX  C07  C  CR15  0  -0.039  -2.7841  -2.5955   1.0889
 7FX  N08  N  NT    0  -0.577   0.0403  -0.5259   0.4019
 7FX  N09  N  N     0  -0.275  -3.3386  -1.4150   0.9219
 7FX  N13  N  NR5   0  -0.409  -2.3282  -0.5978   0.6059
 7FX  C14  C  CR6   0  -0.245   2.4440  -0.3740   0.0572
 7FX  C15  C  CR16  0  -0.190   2.9118   0.1116   1.2741
 7FX  C16  C  CR16  0  -0.389   4.1388   0.7381   1.3858
 7FX  C17  C  CR6   0   0.389   4.9234   0.8969   0.2437
 7FX  C18  C  CR16  0  -0.447   4.4713   0.4291  -0.9862
 7FX  C19  C  CR6   0   0.408   3.2431  -0.2125  -1.0800
 7FX  O20  O  OH1   0  -0.583   2.7667  -0.6676  -2.2479
 7FX  O21  O  OH1   0  -0.600   6.1241   1.4950   0.2689
 7FX  C22  C  C     0   0.545   1.1842  -1.1616  -0.0101
 7FX  O23  O  O     0  -0.392   1.1794  -2.3220  -0.3703
 7FX  F10  F  F     0  -0.298  -3.5523   0.2347  -1.7194
 7FX  F11  F  F     0  -0.290  -4.9049   0.7001  -0.1106
 7FX  F12  F  F     0  -0.305  -3.7687   2.2668  -1.0305
 7FX  H1   H  HCH2  0   0.293   0.8187   1.4010   0.2164
 7FX  H2   H  HCH2  0   0.250  -0.1630   1.1476   1.6559
 7FX  H3   H  HCH1  0   0.300  -2.8515   1.2933   1.2984
 7FX  H4   H  HCH2  0   0.282  -1.3306   2.5178  -0.0534
 7FX  H5   H  HCH2  0   0.267  -1.1440   1.2243  -1.2348
 7FX  H6   H  HCR5  0   0.272  -0.6985  -3.3733   0.9896
 7FX  H7   H  HCR5  0   0.248  -3.3929  -3.4489   1.3467
 7FX  H8   H  HCR6  0   0.240   2.3069  -0.0135   2.1642
 7FX  H9   H  HCR6  0   0.229   4.4845   1.0936   2.3486
 7FX  H10  H  HCR6  0   0.242   5.0837   0.5666  -1.8707
 7FX  H11  H  HOH1  0   0.445   3.3805  -0.4695  -2.9646
 7FX  H12  H  HOH1  0   0.443   6.3490   1.7672   1.1658

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
 7FX  O21  C17  single    1.342  0.020  1.342
 7FX  C17  C18  aromatic  1.391  0.020  1.391
 7FX  C17  C16  aromatic  1.395  0.020  1.395
 7FX  C18  C19  aromatic  1.389  0.020  1.389
 7FX  C16  C15  aromatic  1.382  0.020  1.382
 7FX  C07  C06  aromatic  1.402  0.020  1.402
 7FX  C07  N09  aromatic  1.315  0.020  1.315
 7FX  C06  C03  aromatic  1.379  0.020  1.379
 7FX  C19  O20  single    1.341  0.020  1.341
 7FX  C19  C14  aromatic  1.399  0.020  1.399
 7FX  N09  N13  aromatic  1.337  0.020  1.337
 7FX  C15  C14  aromatic  1.391  0.020  1.391
 7FX  C14  C22  single    1.487  0.020  1.487
 7FX  C03  N13  aromatic  1.357  0.020  1.357
 7FX  C03  N08  single    1.388  0.020  1.388
 7FX  N13  C02  single    1.446  0.020  1.446
 7FX  F11  C04  single    1.333  0.020  1.333
 7FX  C22  N08  single    1.372  0.020  1.372
 7FX  C22  O23  double    1.215  0.020  1.215
 7FX  N08  C01  single    1.460  0.020  1.460
 7FX  C02  C04  single    1.527  0.020  1.527
 7FX  C02  C05  single    1.526  0.020  1.526
 7FX  C04  F10  single    1.336  0.020  1.336
 7FX  C04  F12  single    1.339  0.020  1.339
 7FX  C01  C05  single    1.516  0.020  1.516
 7FX  C01  H1   single    0.970  0.020  1.090
 7FX  C01  H2   single    0.970  0.020  1.090
 7FX  C02  H3   single    0.970  0.020  1.090
 7FX  C05  H4   single    0.970  0.020  1.090
 7FX  C05  H5   single    0.970  0.020  1.090
 7FX  C06  H6   single    0.930  0.020  1.080
 7FX  C07  H7   single    0.930  0.020  1.080
 7FX  C15  H8   single    0.930  0.020  1.080
 7FX  C16  H9   single    0.930  0.020  1.080
 7FX  C18  H10  single    0.930  0.020  1.080
 7FX  O20  H11  single    0.850  0.020  0.980
 7FX  O21  H12  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
 7FX  H2   C01  H1   107.87  3.000
 7FX  H2   C01  N08  109.91  3.000
 7FX  H1   C01  N08  109.22  3.000
 7FX  H2   C01  C05  110.88  3.000
 7FX  H1   C01  C05  109.17  3.000
 7FX  N08  C01  C05  109.75  3.000
 7FX  H3   C02  N13  109.18  3.000
 7FX  H3   C02  C05  109.73  3.000
 7FX  N13  C02  C05  108.83  3.000
 7FX  H3   C02  C04  107.76  3.000
 7FX  C05  C02  C04  110.92  3.000
 7FX  N13  C02  C04  110.40  3.000
 7FX  N13  C03  N08  120.09  3.000
 7FX  N08  C03  C06  133.17  3.000
 7FX  N13  C03  C06  106.58  3.000
 7FX  F12  C04  F11  106.63  3.000
 7FX  F12  C04  F10  107.44  3.000
 7FX  F11  C04  F10  107.54  3.000
 7FX  F12  C04  C02  109.87  3.000
 7FX  F10  C04  C02  111.81  3.000
 7FX  F11  C04  C02  113.25  3.000
 7FX  H5   C05  H4   107.82  3.000
 7FX  H5   C05  C02  111.32  3.000
 7FX  H4   C05  C02  109.37  3.000
 7FX  H5   C05  C01  108.94  3.000
 7FX  H4   C05  C01  108.83  3.000
 7FX  C02  C05  C01  110.48  3.000
 7FX  H6   C06  C07  127.78  3.000
 7FX  H6   C06  C03  128.27  3.000
 7FX  C07  C06  C03  103.94  3.000
 7FX  H7   C07  N09  120.15  3.000
 7FX  H7   C07  C06  127.61  3.000
 7FX  N09  C07  C06  112.24  3.000
 7FX  C22  N08  C03  120.59  3.000
 7FX  C22  N08  C01  124.34  3.000
 7FX  C03  N08  C01  114.98  3.000
 7FX  N13  N09  C07  105.07  3.000
 7FX  N09  N13  C03  112.15  3.000
 7FX  C03  N13  C02  127.10  3.000
 7FX  N09  N13  C02  120.72  3.000
 7FX  C22  C14  C19  120.53  3.000
 7FX  C22  C14  C15  120.62  3.000
 7FX  C19  C14  C15  118.59  3.000
 7FX  H8   C15  C16  118.79  3.000
 7FX  H8   C15  C14  119.38  3.000
 7FX  C16  C15  C14  121.83  3.000
 7FX  H9   C16  C17  120.73  3.000
 7FX  H9   C16  C15  120.26  3.000
 7FX  C17  C16  C15  119.00  3.000
 7FX  O21  C17  C18  117.21  3.000
 7FX  C18  C17  C16  120.18  3.000
 7FX  O21  C17  C16  122.61  3.000
 7FX  H10  C18  C19  120.19  3.000
 7FX  H10  C18  C17  119.66  3.000
 7FX  C19  C18  C17  120.16  3.000
 7FX  O20  C19  C18  121.99  3.000
 7FX  O20  C19  C14  117.76  3.000
 7FX  C18  C19  C14  120.23  3.000
 7FX  H11  O20  C19  110.58  3.000
 7FX  H12  O21  C17  110.62  3.000
 7FX  O23  C22  C14  121.50  3.000
 7FX  O23  C22  N08  121.89  3.000
 7FX  C14  C22  N08  116.57  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
 7FX  CONST_01  N09  C07  C06  C03     0.00   0.0  0
 7FX  CONST_02  C07  N09  N13  C03     0.00   0.0  0
 7FX  CONST_03  N13  N09  C07  C06     0.00   0.0  0
 7FX  CONST_04  N09  N13  C03  C06     0.00   0.0  0
 7FX  CONST_05  N13  C03  C06  C07     0.00   0.0  0
 7FX  CONST_06  C17  C18  C19  C14     0.00   0.0  0
 7FX  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 7FX  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 7FX  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 7FX  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 7FX  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 7FX  CONST_12  O21  C17  C16  C15   180.00   0.0  0
 7FX  CONST_13  O20  C19  C14  C15   180.00   0.0  0
 7FX  CONST_14  C22  C14  C15  C16   180.00   0.0  0
 7FX  CONST_15  O20  C19  C18  C17   180.00   0.0  0
 7FX  CONST_16  C22  C14  C19  C18   180.00   0.0  0
 7FX  CONST_17  O21  C17  C18  C19   180.00   0.0  0
 7FX  CONST_19  C14  C22  N08  C03   180.00   0.0  0
 7FX  CONST_20  H7   C07  C06  C03   180.00   0.0  0
 7FX  CONST_21  H6   C06  C03  N08     0.00   0.0  0
 7FX  CONST_22  H10  C18  C19  C14   180.00   0.0  0
 7FX  CONST_23  H9   C16  C15  C14   180.00   0.0  0
 7FX  CONST_24  H8   C15  C16  C17   180.00   0.0  0
 7FX  CONST_25  O23  C22  N08  C01   180.00   0.0  0
 7FX  CONST_26  O23  C22  N08  C03     0.00   0.0  0
 7FX  Var_01    C06  C03  N08  C01  -158.13  30.0  1
 7FX  Var_02    N08  C01  C05  C02    62.09  30.0  1
 7FX  Var_03    C05  C01  N08  C03   -48.52  30.0  1
 7FX  Var_04    C19  C14  C22  N08  -124.78  30.0  2

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
 7FX  chir_01  C02  N13  C04  C05  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
 7FX  plan-1  C14  0.020
 7FX  plan-1  C15  0.020
 7FX  plan-1  C16  0.020
 7FX  plan-1  C17  0.020
 7FX  plan-1  C18  0.020
 7FX  plan-1  C19  0.020
 7FX  plan-1  O20  0.020
 7FX  plan-1  O21  0.020
 7FX  plan-1  C22  0.020
 7FX  plan-1  H8   0.020
 7FX  plan-1  H9   0.020
 7FX  plan-1  H10  0.020
 7FX  plan-2  C02  0.020
 7FX  plan-2  C03  0.020
 7FX  plan-2  C06  0.020
 7FX  plan-2  C07  0.020
 7FX  plan-2  N08  0.020
 7FX  plan-2  N09  0.020
 7FX  plan-2  N13  0.020
 7FX  plan-2  H6   0.020
 7FX  plan-2  H7   0.020
 7FX  plan-3  C01  0.020
 7FX  plan-3  C03  0.020
 7FX  plan-3  N08  0.020
 7FX  plan-3  C14  0.020
 7FX  plan-3  C22  0.020
 7FX  plan-3  O23  0.020

