# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:57:32 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2
#
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
 LJ7  LJ7  N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide  ligand  35  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LJ7
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
 LJ7  N1   N  NR5   0  -0.254   3.4472  -0.4150   0.1563
 LJ7  N3   N  NH1   0  -0.647  -0.2629   1.2103  -0.0782
 LJ7  C4   C  CR15  0   0.053   4.2370   0.6785   0.1909
 LJ7  C5   C  CR15  0  -0.518   3.4093   1.7722   0.1209
 LJ7  C6   C  CR5   0   0.170   2.1221   1.2198   0.0389
 LJ7  C7   C  C     0   0.526   0.8466   1.9612  -0.0555
 LJ7  C8   C  CH2   0  -0.311  -1.5859   1.7909  -0.2093
 LJ7  C10  C  CR16  0  -0.265  -3.0265  -0.0245  -1.1845
 LJ7  C13  C  CR16  0  -0.397  -4.1447  -0.5746   1.2989
 LJ7  C1   C  CH3   0  -0.644   4.1618  -2.2260  -1.3279
 LJ7  C11  C  CR16  0  -0.397  -3.9687  -1.0363  -1.0688
 LJ7  C12  C  CR6   0   0.518  -4.5109  -1.2913   0.1762
 LJ7  C14  C  CR16  0  -0.271  -3.1985   0.4310   1.1609
 LJ7  C2   C  CH1   0  -0.109   3.8612  -1.8169   0.1074
 LJ7  C3   C  CH3   0  -0.679   5.0369  -2.0690   1.0366
 LJ7  C9   C  CR6   0   0.035  -2.6314   0.7201  -0.0767
 LJ7  N2   N  N     0  -0.304   2.1691  -0.1045   0.0572
 LJ7  O1   O  O     0  -0.497   0.8319   3.1850  -0.1083
 LJ7  H1   H  HNH1  0   0.407  -0.1716   0.2062  -0.0570
 LJ7  H2   H  HCR5  0   0.298   5.3097   0.6096   0.2625
 LJ7  H3   H  HCR5  0   0.268   3.6896   2.8117   0.1327
 LJ7  H4   H  HCH2  0   0.257  -1.7309   2.5529   0.5590
 LJ7  H5   H  HCH2  0   0.255  -1.6815   2.2922  -1.1765
 LJ7  H6   H  HCR6  0   0.267  -2.5985   0.1877  -2.1567
 LJ7  H7   H  HCR6  0   0.282  -4.5908  -0.7918   2.2607
 LJ7  H8   H  HCH3  0   0.241   4.4106  -3.2863  -1.3685
 LJ7  H9   H  HCH3  0   0.244   3.3021  -2.0563  -1.9757
 LJ7  H10  H  HCH3  0   0.232   5.0098  -1.6646  -1.7227
 LJ7  H11  H  HCR6  0   0.282  -4.2760  -1.6129  -1.9313
 LJ7  H12  H  HCR6  0   0.266  -2.9059   1.0024   2.0333
 LJ7  H13  H  HCH1  0   0.270   2.9980  -2.3769   0.4690
 LJ7  H14  H  HCH3  0   0.233   5.9450  -1.5722   0.6919
 LJ7  H15  H  HCH3  0   0.250   4.8244  -1.7374   2.0526
 LJ7  H16  H  HCH3  0   0.255   5.2441  -3.1377   1.0663
 LJ7  F1   F  F     0  -0.315  -5.4269  -2.2656   0.2974

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
 LJ7  C3   C2   single    1.520  0.020  1.520
 LJ7  C1   C2   single    1.522  0.020  1.522
 LJ7  C2   N1   single    1.463  0.020  1.463
 LJ7  N1   N2   aromatic  1.319  0.020  1.319
 LJ7  N1   C4   aromatic  1.349  0.020  1.349
 LJ7  N2   C6   aromatic  1.325  0.020  1.325
 LJ7  C4   C5   aromatic  1.373  0.020  1.373
 LJ7  C6   C5   aromatic  1.403  0.020  1.403
 LJ7  C6   C7   single    1.478  0.020  1.478
 LJ7  C7   N3   single    1.340  0.020  1.340
 LJ7  C7   O1   double    1.225  0.020  1.225
 LJ7  N3   C8   single    1.451  0.020  1.451
 LJ7  C8   C9   single    1.502  0.020  1.502
 LJ7  C9   C14  aromatic  1.392  0.020  1.392
 LJ7  C9   C10  aromatic  1.392  0.020  1.392
 LJ7  C14  C13  aromatic  1.388  0.020  1.388
 LJ7  C10  C11  aromatic  1.387  0.020  1.387
 LJ7  C13  C12  aromatic  1.381  0.020  1.381
 LJ7  C11  C12  aromatic  1.382  0.020  1.382
 LJ7  C12  F1   single    1.343  0.020  1.343
 LJ7  N3   H1   single    0.860  0.020  1.020
 LJ7  C4   H2   single    0.930  0.020  1.080
 LJ7  C5   H3   single    0.930  0.020  1.080
 LJ7  C8   H4   single    0.970  0.020  1.090
 LJ7  C8   H5   single    0.970  0.020  1.090
 LJ7  C10  H6   single    0.930  0.020  1.080
 LJ7  C13  H7   single    0.930  0.020  1.080
 LJ7  C1   H8   single    0.970  0.020  1.090
 LJ7  C1   H9   single    0.970  0.020  1.090
 LJ7  C1   H10  single    0.970  0.020  1.090
 LJ7  C11  H11  single    0.930  0.020  1.080
 LJ7  C14  H12  single    0.930  0.020  1.080
 LJ7  C2   H13  single    0.970  0.020  1.090
 LJ7  C3   H14  single    0.970  0.020  1.090
 LJ7  C3   H15  single    0.970  0.020  1.090
 LJ7  C3   H16  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
 LJ7  N2   N1   C2   119.83  3.000
 LJ7  N2   N1   C4   112.23  3.000
 LJ7  C2   N1   C4   127.73  3.000
 LJ7  H1   N3   C8   118.88  3.000
 LJ7  H1   N3   C7   118.86  3.000
 LJ7  C8   N3   C7   122.17  3.000
 LJ7  H2   C4   C5   130.87  3.000
 LJ7  H2   C4   N1   122.19  3.000
 LJ7  C5   C4   N1   106.94  3.000
 LJ7  H3   C5   C6   128.29  3.000
 LJ7  H3   C5   C4   127.69  3.000
 LJ7  C6   C5   C4   104.02  3.000
 LJ7  N2   C6   C7   122.18  3.000
 LJ7  C7   C6   C5   126.71  3.000
 LJ7  N2   C6   C5   111.11  3.000
 LJ7  O1   C7   C6   120.94  3.000
 LJ7  O1   C7   N3   123.31  3.000
 LJ7  C6   C7   N3   115.75  3.000
 LJ7  H5   C8   H4   106.92  3.000
 LJ7  H5   C8   C9   110.12  3.000
 LJ7  H4   C8   C9   110.05  3.000
 LJ7  H5   C8   N3   110.07  3.000
 LJ7  H4   C8   N3   109.68  3.000
 LJ7  C9   C8   N3   109.96  3.000
 LJ7  H6   C10  C9   119.82  3.000
 LJ7  H6   C10  C11  119.08  3.000
 LJ7  C9   C10  C11  121.09  3.000
 LJ7  H7   C13  C14  120.99  3.000
 LJ7  H7   C13  C12  120.59  3.000
 LJ7  C14  C13  C12  118.42  3.000
 LJ7  H10  C1   H9   108.54  3.000
 LJ7  H10  C1   H8   108.04  3.000
 LJ7  H9   C1   H8   108.03  3.000
 LJ7  H10  C1   C2   110.88  3.000
 LJ7  H9   C1   C2   111.28  3.000
 LJ7  H8   C1   C2   109.97  3.000
 LJ7  H11  C11  C12  120.56  3.000
 LJ7  H11  C11  C10  120.99  3.000
 LJ7  C12  C11  C10  118.44  3.000
 LJ7  F1   C12  C11  118.88  3.000
 LJ7  F1   C12  C13  118.94  3.000
 LJ7  C11  C12  C13  122.18  3.000
 LJ7  H12  C14  C9   119.77  3.000
 LJ7  H12  C14  C13  119.11  3.000
 LJ7  C9   C14  C13  121.12  3.000
 LJ7  H13  C2   C3   108.93  3.000
 LJ7  H13  C2   C1   109.32  3.000
 LJ7  C3   C2   C1   112.28  3.000
 LJ7  H13  C2   N1   104.90  3.000
 LJ7  C1   C2   N1   110.18  3.000
 LJ7  C3   C2   N1   110.95  3.000
 LJ7  H16  C3   H15  108.08  3.000
 LJ7  H16  C3   H14  107.28  3.000
 LJ7  H15  C3   H14  108.56  3.000
 LJ7  H16  C3   C2   109.07  3.000
 LJ7  H15  C3   C2   111.64  3.000
 LJ7  H14  C3   C2   112.04  3.000
 LJ7  C14  C9   C10  118.75  3.000
 LJ7  C10  C9   C8   120.56  3.000
 LJ7  C14  C9   C8   120.67  3.000
 LJ7  C6   N2   N1   105.70  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
 LJ7  CONST_01  C5   C6   N2   N1      0.00   0.0  0
 LJ7  CONST_02  C6   C5   C4   N1      0.00   0.0  0
 LJ7  CONST_03  C6   N2   N1   C4      0.00   0.0  0
 LJ7  CONST_04  N2   C6   C5   C4      0.00   0.0  0
 LJ7  CONST_05  N2   N1   C4   C5      0.00   0.0  0
 LJ7  CONST_06  C13  C14  C9   C10     0.00   0.0  0
 LJ7  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 LJ7  CONST_08  C14  C9   C10  C11     0.00   0.0  0
 LJ7  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 LJ7  CONST_10  C9   C14  C13  C12     0.00   0.0  0
 LJ7  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 LJ7  CONST_12  C7   C6   N2   N1    180.00   0.0  0
 LJ7  CONST_13  C7   C6   C5   C4    180.00   0.0  0
 LJ7  CONST_14  C2   N1   C4   C5    180.00   0.0  0
 LJ7  CONST_15  C2   N1   N2   C6    180.00   0.0  0
 LJ7  CONST_16  C13  C14  C9   C8    180.00   0.0  0
 LJ7  CONST_17  C11  C10  C9   C8    180.00   0.0  0
 LJ7  CONST_18  F1   C12  C11  C10   180.00   0.0  0
 LJ7  CONST_19  F1   C12  C13  C14   180.00   0.0  0
 LJ7  CONST_20  H3   C5   C4   N1    180.00   0.0  0
 LJ7  CONST_21  H2   C4   C5   C6    180.00   0.0  0
 LJ7  CONST_22  H12  C14  C9   C10   180.00   0.0  0
 LJ7  CONST_23  H11  C11  C12  C13   180.00   0.0  0
 LJ7  CONST_24  H7   C13  C12  C11   180.00   0.0  0
 LJ7  CONST_25  H6   C10  C11  C12   180.00   0.0  0
 LJ7  CONST_26  C8   N3   C7   C6    180.00   0.0  0
 LJ7  CONST_27  H1   N3   C7   C6      0.00   0.0  0
 LJ7  CONST_28  O1   C7   N3   C8      0.00   0.0  0
 LJ7  Var_01    N2   C6   C7   N3      2.05  30.0  2
 LJ7  Var_02    C14  C9   C8   N3     92.41  30.0  2
 LJ7  Var_03    C3   C2   N1   C4     41.53  30.0  3
 LJ7  Var_04    C9   C8   N3   C7   -174.81  30.0  3
 LJ7  Var_05    H14  C3   C2   N1    -67.99  30.0  3
 LJ7  Var_06    H8   C1   C2   N1   -176.55  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
 LJ7  plan-1  N1   0.020
 LJ7  plan-1  C4   0.020
 LJ7  plan-1  C5   0.020
 LJ7  plan-1  C6   0.020
 LJ7  plan-1  C7   0.020
 LJ7  plan-1  C2   0.020
 LJ7  plan-1  N2   0.020
 LJ7  plan-1  H2   0.020
 LJ7  plan-1  H3   0.020
 LJ7  plan-2  C8   0.020
 LJ7  plan-2  C10  0.020
 LJ7  plan-2  C13  0.020
 LJ7  plan-2  C11  0.020
 LJ7  plan-2  C12  0.020
 LJ7  plan-2  C14  0.020
 LJ7  plan-2  C9   0.020
 LJ7  plan-2  H6   0.020
 LJ7  plan-2  H7   0.020
 LJ7  plan-2  H11  0.020
 LJ7  plan-2  H12  0.020
 LJ7  plan-2  F1   0.020
 LJ7  plan-3  N3   0.020
 LJ7  plan-3  C6   0.020
 LJ7  plan-3  C7   0.020
 LJ7  plan-3  C8   0.020
 LJ7  plan-3  O1   0.020
 LJ7  plan-3  H1   0.020

