# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:55:39 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NN(C(=O)C1)c2ccccc2
#
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
 W1P  W1P  5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one  ligand  23  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W1P
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
 W1P  N1   N  NR5   0  -0.487  38.5375  40.2528  -3.1465
 W1P  C4   C  CR6   0   0.362  38.2066  39.7740  -1.8687
 W1P  C5   C  CR16  0  -0.304  37.4017  40.5194  -1.0090
 W1P  C6   C  CR16  0  -0.250  37.0963  40.0216   0.2497
 W1P  C7   C  CR16  0  -0.265  37.5752  38.7865   0.6630
 W1P  C8   C  CR16  0  -0.249  38.3658  38.0428  -0.2029
 W1P  C2   C  CR5   0   0.552  38.7297  41.5534  -3.5410
 W1P  C3   C  CH2   0  -0.695  39.1661  41.4524  -4.9800
 W1P  C1   C  CR5   0   0.294  39.1840  39.9791  -5.1877
 W1P  C    C  CH3   0  -0.729  39.5551  39.3042  -6.4526
 W1P  N    N  N     0  -0.231  38.8330  39.3401  -4.1414
 W1P  C9   C  CR16  0  -0.302  38.6868  38.5302  -1.4603
 W1P  H1   H  HCR6  0   0.274  36.9975  41.4730  -1.3118
 W1P  H2   H  HCR6  0   0.261  36.4662  40.6071   0.9063
 W1P  H3   H  HCR6  0   0.258  37.3301  38.4054   1.6454
 W1P  H4   H  HCR6  0   0.261  38.7461  37.0763   0.1007
 W1P  H5   H  HCH2  0   0.324  40.1443  41.9144  -5.1351
 W1P  H6   H  HCH2  0   0.324  38.4638  41.9645  -5.6432
 W1P  H7   H  HCH3  0   0.260  39.4772  38.2232  -6.3586
 W1P  H8   H  HCH3  0   0.260  38.9072  39.6346  -7.2660
 W1P  H9   H  HCH3  0   0.261  40.5778  39.5596  -6.7349
 W1P  H10  H  HCR6  0   0.270  39.3073  37.9446  -2.1238
 W1P  O    O  O     0  -0.448  38.5825  42.5453  -2.8612

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
 W1P  C   C1   single    1.481  0.020  1.481
 W1P  C1  C3   single    1.488  0.020  1.488
 W1P  C1  N    double    1.275  0.020  1.275
 W1P  C3  C2   single    1.507  0.020  1.507
 W1P  N   N1   single    1.382  0.020  1.382
 W1P  C2  N1   single    1.373  0.020  1.373
 W1P  C2  O    double    1.211  0.020  1.211
 W1P  N1  C4   single    1.404  0.020  1.404
 W1P  C4  C9   aromatic  1.394  0.020  1.394
 W1P  C4  C5   aromatic  1.394  0.020  1.394
 W1P  C9  C8   aromatic  1.386  0.020  1.386
 W1P  C5  C6   aromatic  1.388  0.020  1.388
 W1P  C8  C7   aromatic  1.389  0.020  1.389
 W1P  C6  C7   aromatic  1.388  0.020  1.388
 W1P  C5  H1   single    0.930  0.020  1.080
 W1P  C6  H2   single    0.930  0.020  1.080
 W1P  C7  H3   single    0.930  0.020  1.080
 W1P  C8  H4   single    0.930  0.020  1.080
 W1P  C3  H5   single    0.970  0.020  1.090
 W1P  C3  H6   single    0.970  0.020  1.090
 W1P  C   H7   single    0.970  0.020  1.090
 W1P  C   H8   single    0.970  0.020  1.090
 W1P  C   H9   single    0.970  0.020  1.090
 W1P  C9  H10  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
 W1P  N    N1  C2  112.89  3.000
 W1P  C2   N1  C4  128.14  3.000
 W1P  N    N1  C4  118.71  3.000
 W1P  C9   C4  C5  119.69  3.000
 W1P  C5   C4  N1  121.00  3.000
 W1P  C9   C4  N1  119.31  3.000
 W1P  H1   C5  C6  119.28  3.000
 W1P  H1   C5  C4  121.06  3.000
 W1P  C6   C5  C4  119.65  3.000
 W1P  H2   C6  C7  120.12  3.000
 W1P  H2   C6  C5  118.98  3.000
 W1P  C7   C6  C5  120.90  3.000
 W1P  H3   C7  C8  120.44  3.000
 W1P  H3   C7  C6  120.39  3.000
 W1P  C8   C7  C6  119.17  3.000
 W1P  H4   C8  C9  119.15  3.000
 W1P  H4   C8  C7  120.23  3.000
 W1P  C9   C8  C7  120.61  3.000
 W1P  C3   C2  O   128.74  3.000
 W1P  O    C2  N1  126.69  3.000
 W1P  C3   C2  N1  104.56  3.000
 W1P  H6   C3  H5  106.91  3.000
 W1P  H6   C3  C1  112.76  3.000
 W1P  H5   C3  C1  112.83  3.000
 W1P  H6   C3  C2  111.21  3.000
 W1P  H5   C3  C2  111.49  3.000
 W1P  C1   C3  C2  101.72  3.000
 W1P  N    C1  C   122.77  3.000
 W1P  N    C1  C3  112.23  3.000
 W1P  C    C1  C3  125.00  3.000
 W1P  H9   C   H8  107.02  3.000
 W1P  H9   C   H7  108.79  3.000
 W1P  H8   C   H7  108.83  3.000
 W1P  H9   C   C1  110.43  3.000
 W1P  H8   C   C1  110.48  3.000
 W1P  H7   C   C1  111.17  3.000
 W1P  C1   N   N1  108.57  3.000
 W1P  H10  C9  C8  119.95  3.000
 W1P  H10  C9  C4  120.08  3.000
 W1P  C8   C9  C4  119.97  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
 W1P  CONST_01  C7   C8  C9  C4     0.00   0.0  0
 W1P  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 W1P  CONST_03  C8   C9  C4  C5     0.00   0.0  0
 W1P  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 W1P  CONST_05  C9   C4  C5  C6     0.00   0.0  0
 W1P  CONST_06  C9   C8  C7  C6     0.00   0.0  0
 W1P  CONST_07  C8   C9  C4  N1   180.00   0.0  0
 W1P  CONST_08  C6   C5  C4  N1   180.00   0.0  0
 W1P  CONST_09  C3   C2  N1  C4   180.00   0.0  0
 W1P  CONST_10  N    N1  C2  C3     0.00   0.0  0
 W1P  CONST_11  O    C2  N1  C4     0.00   0.0  0
 W1P  CONST_12  N    N1  C2  O    180.00   0.0  0
 W1P  CONST_13  H10  C9  C4  N1     0.00   0.0  0
 W1P  CONST_14  H1   C5  C4  N1     0.00   0.0  0
 W1P  CONST_15  H4   C8  C9  C4   180.00   0.0  0
 W1P  CONST_16  H2   C6  C5  C4   180.00   0.0  0
 W1P  CONST_17  H3   C7  C6  C5   180.00   0.0  0
 W1P  Var_01    C3   C1  N   N1     0.45  30.0  1
 W1P  Var_02    C1   C3  C2  N1    -1.30  30.0  1
 W1P  Var_03    N    N1  C4  C5  -153.58  30.0  2
 W1P  Var_04    N    C1  C3  C2     0.54  30.0  1
 W1P  Var_05    H7   C   C1  C3  -179.21  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
 W1P  plan-1  N1   0.020
 W1P  plan-1  C4   0.020
 W1P  plan-1  C5   0.020
 W1P  plan-1  C6   0.020
 W1P  plan-1  C7   0.020
 W1P  plan-1  C8   0.020
 W1P  plan-1  C9   0.020
 W1P  plan-1  H1   0.020
 W1P  plan-1  H2   0.020
 W1P  plan-1  H3   0.020
 W1P  plan-1  H4   0.020
 W1P  plan-1  H10  0.020
 W1P  plan-2  N1   0.020
 W1P  plan-2  C4   0.020
 W1P  plan-2  C2   0.020
 W1P  plan-2  C3   0.020
 W1P  plan-2  N    0.020
 W1P  plan-2  O    0.020

