# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:50:35 2021
#   Inital geometry file: a 86 line input string
#   Ligand name: 2,5-diphenyl-4~{H}-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CC(=NN1c2ccccc2)c3ccccc3
#
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
 SNJ  SNJ  2,5-diphenyl-4~{H}-pyrazol-3-one  ligand  30  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SNJ
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
 SNJ  N1   N  NR5   0  -0.478  49.4098  115.4170  33.4180
 SNJ  C4   C  CR16  0  -0.303  51.4179  115.2002  32.0581
 SNJ  C5   C  CR16  0  -0.250  52.6750  115.6698  31.7042
 SNJ  C6   C  CR16  0  -0.263  53.2040  116.8059  32.2996
 SNJ  C7   C  CR16  0  -0.249  52.4595  117.4784  33.2597
 SNJ  C8   C  CR16  0  -0.300  51.2071  117.0161  33.6319
 SNJ  C10  C  CR16  0  -0.318  45.1833  115.6540  35.2577
 SNJ  C13  C  CR16  0  -0.237  45.2146  118.4080  35.5947
 SNJ  N    N  N     0  -0.242  48.5116  116.3206  33.9254
 SNJ  C    C  CR5   0   0.558  48.9567  114.1197  33.4824
 SNJ  O    O  O     0  -0.439  49.5608  113.1266  33.1482
 SNJ  C1   C  CH2   0  -0.720  47.5709  114.2285  34.0658
 SNJ  C11  C  CR16  0  -0.236  44.0837  116.2976  35.8080
 SNJ  C12  C  CR16  0  -0.256  44.0962  117.6742  35.9785
 SNJ  C14  C  CR16  0  -0.280  46.3127  117.7695  35.0470
 SNJ  C2   C  CR5   0   0.286  47.4598  115.6950  34.2992
 SNJ  C3   C  CR6   0   0.361  50.6828  115.8719  33.0324
 SNJ  C9   C  CR6   0   0.058  46.3082  116.3823  34.8731
 SNJ  H2   H  HCR6  0   0.262  53.2399  115.1419  30.9472
 SNJ  H3   H  HCR6  0   0.259  54.1836  117.1659  32.0149
 SNJ  H4   H  HCR6  0   0.261  52.8552  118.3684  33.7314
 SNJ  H5   H  HCR6  0   0.273  50.6355  117.5453  34.3813
 SNJ  H6   H  HCR6  0   0.264  45.1579  114.5791  35.1287
 SNJ  H7   H  HCR6  0   0.263  45.2291  119.4820  35.7254
 SNJ  H8   H  HCH2  0   0.331  46.8263  113.8529  33.3585
 SNJ  H9   H  HCH2  0   0.330  47.4791  113.6306  34.9754
 SNJ  H10  H  HCR6  0   0.264  43.2178  115.7206  36.1047
 SNJ  H11  H  HCR6  0   0.264  43.2385  118.1757  36.4069
 SNJ  H12  H  HCR6  0   0.261  47.1793  118.3460  34.7506
 SNJ  H1   H  HCR6  0   0.275  51.0196  114.3292  31.5606

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
 SNJ  C5   C4   aromatic  1.388  0.020  1.388
 SNJ  C5   C6   aromatic  1.387  0.020  1.387
 SNJ  C4   C3   aromatic  1.393  0.020  1.393
 SNJ  C6   C7   aromatic  1.389  0.020  1.389
 SNJ  C3   N1   single    1.406  0.020  1.406
 SNJ  C3   C8   aromatic  1.394  0.020  1.394
 SNJ  O    C    double    1.209  0.020  1.209
 SNJ  N1   C    single    1.376  0.020  1.376
 SNJ  N1   N    single    1.371  0.020  1.371
 SNJ  C    C1   single    1.508  0.020  1.508
 SNJ  C7   C8   aromatic  1.386  0.020  1.386
 SNJ  N    C2   double    1.280  0.020  1.280
 SNJ  C1   C2   single    1.489  0.020  1.489
 SNJ  C2   C9   single    1.459  0.020  1.459
 SNJ  C14  C9   aromatic  1.398  0.020  1.398
 SNJ  C14  C13  aromatic  1.383  0.020  1.383
 SNJ  C9   C10  aromatic  1.394  0.020  1.394
 SNJ  C13  C12  aromatic  1.392  0.020  1.392
 SNJ  C10  C11  aromatic  1.388  0.020  1.388
 SNJ  C12  C11  aromatic  1.387  0.020  1.387
 SNJ  C4   H1   single    0.930  0.020  1.080
 SNJ  C5   H2   single    0.930  0.020  1.080
 SNJ  C6   H3   single    0.930  0.020  1.080
 SNJ  C7   H4   single    0.930  0.020  1.080
 SNJ  C8   H5   single    0.930  0.020  1.080
 SNJ  C10  H6   single    0.930  0.020  1.080
 SNJ  C13  H7   single    0.930  0.020  1.080
 SNJ  C1   H8   single    0.970  0.020  1.090
 SNJ  C1   H9   single    0.970  0.020  1.090
 SNJ  C11  H10  single    0.930  0.020  1.080
 SNJ  C12  H11  single    0.930  0.020  1.080
 SNJ  C14  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
 SNJ  C3   N1   C    128.04  3.000
 SNJ  C    N1   N    112.85  3.000
 SNJ  C3   N1   N    118.78  3.000
 SNJ  H1   C4   C3   121.12  3.000
 SNJ  H1   C4   C5   119.33  3.000
 SNJ  C3   C4   C5   119.54  3.000
 SNJ  H2   C5   C6   120.04  3.000
 SNJ  H2   C5   C4   119.09  3.000
 SNJ  C6   C5   C4   120.87  3.000
 SNJ  H3   C6   C7   120.41  3.000
 SNJ  H3   C6   C5   120.32  3.000
 SNJ  C7   C6   C5   119.26  3.000
 SNJ  H4   C7   C8   119.18  3.000
 SNJ  H4   C7   C6   120.24  3.000
 SNJ  C8   C7   C6   120.57  3.000
 SNJ  H5   C8   C3   120.07  3.000
 SNJ  H5   C8   C7   120.05  3.000
 SNJ  C3   C8   C7   119.88  3.000
 SNJ  H6   C10  C9   120.30  3.000
 SNJ  H6   C10  C11  119.27  3.000
 SNJ  C9   C10  C11  120.43  3.000
 SNJ  H7   C13  C14  119.69  3.000
 SNJ  H7   C13  C12  120.06  3.000
 SNJ  C14  C13  C12  120.26  3.000
 SNJ  C2   N    N1   108.93  3.000
 SNJ  C1   C    O    128.70  3.000
 SNJ  C1   C    N1   104.65  3.000
 SNJ  O    C    N1   126.65  3.000
 SNJ  H9   C1   H8   107.06  3.000
 SNJ  H9   C1   C2   113.72  3.000
 SNJ  H8   C1   C2   112.88  3.000
 SNJ  H9   C1   C    111.10  3.000
 SNJ  H8   C1   C    110.54  3.000
 SNJ  C2   C1   C    101.56  3.000
 SNJ  H10  C11  C12  120.18  3.000
 SNJ  H10  C11  C10  119.70  3.000
 SNJ  C12  C11  C10  120.12  3.000
 SNJ  H11  C12  C11  120.10  3.000
 SNJ  H11  C12  C13  120.12  3.000
 SNJ  C11  C12  C13  119.78  3.000
 SNJ  H12  C14  C9   119.81  3.000
 SNJ  H12  C14  C13  119.89  3.000
 SNJ  C9   C14  C13  120.31  3.000
 SNJ  C9   C2   C1   125.77  3.000
 SNJ  C9   C2   N    122.24  3.000
 SNJ  C1   C2   N    111.98  3.000
 SNJ  C8   C3   C4   119.87  3.000
 SNJ  C8   C3   N1   119.22  3.000
 SNJ  C4   C3   N1   120.90  3.000
 SNJ  C2   C9   C14  120.92  3.000
 SNJ  C14  C9   C10  119.12  3.000
 SNJ  C2   C9   C10  119.96  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
 SNJ  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 SNJ  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 SNJ  CONST_03  C8   C3   C4   C5      0.00   0.0  0
 SNJ  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 SNJ  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 SNJ  CONST_06  C3   C8   C7   C6      0.00   0.0  0
 SNJ  CONST_07  C13  C14  C9   C10     0.00   0.0  0
 SNJ  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 SNJ  CONST_09  C14  C9   C10  C11     0.00   0.0  0
 SNJ  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 SNJ  CONST_11  C9   C14  C13  C12     0.00   0.0  0
 SNJ  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 SNJ  CONST_13  C5   C4   C3   N1    180.00   0.0  0
 SNJ  CONST_14  C7   C8   C3   N1    180.00   0.0  0
 SNJ  CONST_15  C2   C9   C14  C13   180.00   0.0  0
 SNJ  CONST_16  C2   C9   C10  C11   180.00   0.0  0
 SNJ  CONST_17  C1   C    N1   N       0.00   0.0  0
 SNJ  CONST_18  C3   N1   C    C1    180.00   0.0  0
 SNJ  CONST_19  O    C    N1   N     180.00   0.0  0
 SNJ  CONST_20  C3   N1   C    O       0.00   0.0  0
 SNJ  CONST_21  H1   C4   C3   N1      0.00   0.0  0
 SNJ  CONST_22  H5   C8   C3   N1      0.00   0.0  0
 SNJ  CONST_23  H3   C6   C5   C4    180.00   0.0  0
 SNJ  CONST_24  H4   C7   C6   C5    180.00   0.0  0
 SNJ  CONST_25  H2   C5   C6   C7    180.00   0.0  0
 SNJ  CONST_26  H12  C14  C9   C10   180.00   0.0  0
 SNJ  CONST_27  H11  C12  C11  C10   180.00   0.0  0
 SNJ  CONST_28  H10  C11  C12  C13   180.00   0.0  0
 SNJ  CONST_29  H7   C13  C12  C11   180.00   0.0  0
 SNJ  CONST_30  H6   C10  C11  C12   180.00   0.0  0
 SNJ  Var_01    C2   C1   C    N1     -1.75  30.0  1
 SNJ  Var_02    C1   C2   N    N1      0.26  30.0  1
 SNJ  Var_03    C    N1   C3   C4     33.32  30.0  2
 SNJ  Var_04    N    C2   C9   C10   179.65  30.0  1
 SNJ  Var_05    C    C1   C2   N       0.96  30.0  1
 SNJ  Var_06    C3   N1   N    C2   -175.49  30.0  1

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
 SNJ  plan-1  N1   0.020
 SNJ  plan-1  C4   0.020
 SNJ  plan-1  C5   0.020
 SNJ  plan-1  C6   0.020
 SNJ  plan-1  C7   0.020
 SNJ  plan-1  C8   0.020
 SNJ  plan-1  C3   0.020
 SNJ  plan-1  H2   0.020
 SNJ  plan-1  H3   0.020
 SNJ  plan-1  H4   0.020
 SNJ  plan-1  H5   0.020
 SNJ  plan-1  H1   0.020
 SNJ  plan-2  C10  0.020
 SNJ  plan-2  C13  0.020
 SNJ  plan-2  C11  0.020
 SNJ  plan-2  C12  0.020
 SNJ  plan-2  C14  0.020
 SNJ  plan-2  C2   0.020
 SNJ  plan-2  C9   0.020
 SNJ  plan-2  H6   0.020
 SNJ  plan-2  H7   0.020
 SNJ  plan-2  H10  0.020
 SNJ  plan-2  H11  0.020
 SNJ  plan-2  H12  0.020
 SNJ  plan-3  N1   0.020
 SNJ  plan-3  N    0.020
 SNJ  plan-3  C    0.020
 SNJ  plan-3  O    0.020
 SNJ  plan-3  C1   0.020
 SNJ  plan-3  C3   0.020

