# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:18:48 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4ccccc24)c1
#
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
 P9J  P9J  4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one  ligand  39  24  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P9J
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
 P9J  C1    C  CR6   0   0.534  -2.1781  -1.0840  -0.0884
 P9J  N2    N  NR6   0  -0.471  -0.8209  -1.1561   0.0330
 P9J  C3    C  CR66  0  -0.059  -2.7155   0.2814  -0.0706
 P9J  C4    C  CR16  0  -0.273  -4.0976   0.4658  -0.1206
 P9J  C5    C  CR16  0  -0.242  -4.6255   1.7395  -0.0964
 P9J  C6    C  CR16  0  -0.226  -3.7760   2.8429  -0.0235
 P9J  C7    C  CR16  0  -0.315  -2.4075   2.6706   0.0213
 P9J  C8    C  CR66  0   0.061  -1.8593   1.3845  -0.0058
 P9J  C9    C  CR6   0   0.470  -0.4316   1.0976   0.0280
 P9J  N10   N  N     0  -0.316   0.0317  -0.1014   0.0533
 P9J  C11   C  CR6   0   0.340  -0.1573  -2.4157   0.0228
 P9J  C12   C  CR16  0  -0.268   0.8551  -2.6369  -0.9024
 P9J  C13   C  CR16  0  -0.260   1.5281  -3.8497  -0.9094
 P9J  C14   C  CR16  0  -0.253   1.1885  -4.8433  -0.0007
 P9J  C15   C  CR16  0  -0.260   0.1783  -4.6131   0.9238
 P9J  C16   C  CR16  0  -0.277  -0.4951  -3.3998   0.9425
 P9J  N17   N  NH1   0  -0.769   0.4453   2.1407   0.0391
 P9J  C18   C  CR5   0   0.464   1.8283   2.0868   0.0270
 P9J  C19   C  CR15  0  -0.548   2.7173   0.9919   0.0470
 P9J  C20   C  CR5   0   0.399   3.9703   1.5719   0.0183
 P9J  N21   N  NR15  0  -0.474   3.7671   2.8965  -0.0130
 P9J  N22   N  N     0  -0.336   2.4760   3.2378  -0.0084
 P9J  C23   C  CH3   0  -0.732   5.3220   0.9536   0.0029
 P9J  O24   O  O     0  -0.473  -2.8799  -2.0794  -0.2009
 P9J  H4    H  HCR6  0   0.271  -4.7497  -0.3947  -0.1733
 P9J  H5    H  HCR6  0   0.275  -5.6969   1.8825  -0.1308
 P9J  H6    H  HCR6  0   0.279  -4.1879   3.8428  -0.0008
 P9J  H7    H  HCR6  0   0.261  -1.7853   3.5534   0.0814
 P9J  H12   H  HCR6  0   0.266   1.1189  -1.8616  -1.6095
 P9J  H13   H  HCR6  0   0.263   2.3159  -4.0170  -1.6321
 P9J  H14   H  HCR6  0   0.261   1.7117  -5.7904  -0.0095
 P9J  H15   H  HCR6  0   0.262  -0.0849  -5.3782   1.6423
 P9J  H16   H  HCR6  0   0.268  -1.2660  -3.2237   1.6798
 P9J  HN17  H  HNH1  0   0.414   0.0729   3.0732  -0.0145
 P9J  H19   H  HCR5  0   0.273   2.4915  -0.0574   0.0774
 P9J  H23   H  HCH3  0   0.259   5.8059   1.0764  -0.9671
 P9J  H23A  H  HCH3  0   0.257   5.9750   1.3965   0.7553
 P9J  H23B  H  HCH3  0   0.259   5.2485  -0.1122   0.2061
 P9J  HN21  H  HNR5  0   0.415   4.4678   3.6191  -0.0407

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
 P9J  N2   C1    single    1.365  0.020  1.365
 P9J  C3   C1    single    1.467  0.020  1.467
 P9J  C1   O24   double    1.223  0.020  1.223
 P9J  N10  N2    single    1.356  0.020  1.356
 P9J  N2   C11   single    1.424  0.020  1.424
 P9J  C8   C3    aromatic  1.398  0.020  1.398
 P9J  C3   C4    aromatic  1.395  0.020  1.395
 P9J  C5   C4    aromatic  1.379  0.020  1.379
 P9J  C4   H4    single    0.930  0.020  1.080
 P9J  C6   C5    aromatic  1.394  0.020  1.394
 P9J  C5   H5    single    0.930  0.020  1.080
 P9J  C7   C6    aromatic  1.380  0.020  1.380
 P9J  C6   H6    single    0.930  0.020  1.080
 P9J  C7   C8    aromatic  1.398  0.020  1.398
 P9J  C7   H7    single    0.930  0.020  1.080
 P9J  C9   C8    single    1.457  0.020  1.457
 P9J  N17  C9    single    1.363  0.020  1.363
 P9J  C9   N10   double    1.286  0.020  1.286
 P9J  C16  C11   aromatic  1.389  0.020  1.389
 P9J  C11  C12   aromatic  1.389  0.020  1.389
 P9J  C12  C13   aromatic  1.387  0.020  1.387
 P9J  C12  H12   single    0.930  0.020  1.080
 P9J  C14  C13   aromatic  1.389  0.020  1.389
 P9J  C13  H13   single    0.930  0.020  1.080
 P9J  C15  C14   aromatic  1.389  0.020  1.389
 P9J  C14  H14   single    0.930  0.020  1.080
 P9J  C16  C15   aromatic  1.388  0.020  1.388
 P9J  C15  H15   single    0.930  0.020  1.080
 P9J  C16  H16   single    0.930  0.020  1.080
 P9J  C18  N17   single    1.384  0.020  1.384
 P9J  N17  HN17  single    0.860  0.020  1.020
 P9J  N22  C18   aromatic  1.321  0.020  1.321
 P9J  C18  C19   aromatic  1.410  0.020  1.410
 P9J  C20  C19   aromatic  1.381  0.020  1.381
 P9J  C19  H19   single    0.930  0.020  1.080
 P9J  N21  C20   aromatic  1.340  0.020  1.340
 P9J  C23  C20   single    1.487  0.020  1.487
 P9J  N21  N22   aromatic  1.335  0.020  1.335
 P9J  C23  H23   single    0.970  0.020  1.090
 P9J  C23  H23A  single    0.970  0.020  1.090
 P9J  C23  H23B  single    0.970  0.020  1.090
 P9J  N21  HN21  single    0.860  0.020  1.020

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
 P9J  O24   C1   C3    123.25  3.000
 P9J  O24   C1   N2    122.40  3.000
 P9J  C3    C1   N2    114.35  3.000
 P9J  C11   N2   N10   113.27  3.000
 P9J  C11   N2   C1    120.64  3.000
 P9J  N10   N2   C1    125.84  3.000
 P9J  C8    C3   C4    120.27  3.000
 P9J  C4    C3   C1    119.03  3.000
 P9J  C8    C3   C1    120.70  3.000
 P9J  H4    C4   C5    120.34  3.000
 P9J  H4    C4   C3    119.62  3.000
 P9J  C5    C4   C3    120.04  3.000
 P9J  H5    C5   C6    120.03  3.000
 P9J  H5    C5   C4    120.06  3.000
 P9J  C6    C5   C4    119.91  3.000
 P9J  H6    C6   C7    119.49  3.000
 P9J  H6    C6   C5    120.04  3.000
 P9J  C7    C6   C5    120.47  3.000
 P9J  H7    C7   C8    121.75  3.000
 P9J  H7    C7   C6    118.06  3.000
 P9J  C8    C7   C6    120.19  3.000
 P9J  C9    C8   C7    124.40  3.000
 P9J  C9    C8   C3    116.48  3.000
 P9J  C7    C8   C3    119.12  3.000
 P9J  N17   C9   N10   118.80  3.000
 P9J  N10   C9   C8    122.50  3.000
 P9J  N17   C9   C8    118.70  3.000
 P9J  C9    N10  N2    119.89  3.000
 P9J  C16   C11  C12   120.36  3.000
 P9J  C12   C11  N2    119.03  3.000
 P9J  C16   C11  N2    120.59  3.000
 P9J  H12   C12  C13   120.32  3.000
 P9J  H12   C12  C11   119.93  3.000
 P9J  C13   C12  C11   119.75  3.000
 P9J  H13   C13  C14   120.30  3.000
 P9J  H13   C13  C12   119.46  3.000
 P9J  C14   C13  C12   120.24  3.000
 P9J  H14   C14  C15   120.15  3.000
 P9J  H14   C14  C13   120.18  3.000
 P9J  C15   C14  C13   119.67  3.000
 P9J  H15   C15  C16   119.42  3.000
 P9J  H15   C15  C14   120.12  3.000
 P9J  C16   C15  C14   120.46  3.000
 P9J  H16   C16  C15   119.84  3.000
 P9J  H16   C16  C11   120.64  3.000
 P9J  C15   C16  C11   119.52  3.000
 P9J  HN17  N17  C18   113.93  3.000
 P9J  HN17  N17  C9    118.10  3.000
 P9J  C18   N17  C9    127.82  3.000
 P9J  N22   C18  C19   111.57  3.000
 P9J  C19   C18  N17   131.28  3.000
 P9J  N22   C18  N17   117.14  3.000
 P9J  H19   C19  C20   127.00  3.000
 P9J  H19   C19  C18   128.79  3.000
 P9J  C20   C19  C18   104.21  3.000
 P9J  C23   C20  N21   123.27  3.000
 P9J  C23   C20  C19   130.58  3.000
 P9J  N21   C20  C19   106.14  3.000
 P9J  HN21  N21  N22   119.30  3.000
 P9J  HN21  N21  C20   127.18  3.000
 P9J  N22   N21  C20   113.52  3.000
 P9J  N21   N22  C18   104.56  3.000
 P9J  H23B  C23  H23A  108.05  3.000
 P9J  H23B  C23  H23   107.84  3.000
 P9J  H23A  C23  H23   107.59  3.000
 P9J  H23B  C23  C20   110.14  3.000
 P9J  H23A  C23  C20   111.63  3.000
 P9J  H23   C23  C20   111.45  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
 P9J  CONST_01  C6    C7   C8   C3     0.00   0.0  0
 P9J  CONST_02  C6    C5   C4   C3     0.00   0.0  0
 P9J  CONST_03  C7    C8   C3   C4     0.00   0.0  0
 P9J  CONST_04  C7    C6   C5   C4     0.00   0.0  0
 P9J  CONST_05  C8    C3   C4   C5     0.00   0.0  0
 P9J  CONST_06  C8    C7   C6   C5     0.00   0.0  0
 P9J  CONST_07  C14   C15  C16  C11    0.00   0.0  0
 P9J  CONST_08  C14   C13  C12  C11    0.00   0.0  0
 P9J  CONST_09  C15   C16  C11  C12    0.00   0.0  0
 P9J  CONST_10  C15   C14  C13  C12    0.00   0.0  0
 P9J  CONST_11  C16   C11  C12  C13    0.00   0.0  0
 P9J  CONST_12  C16   C15  C14  C13    0.00   0.0  0
 P9J  CONST_13  C20   N21  N22  C18    0.00   0.0  0
 P9J  CONST_14  N21   C20  C19  C18    0.00   0.0  0
 P9J  CONST_15  N21   N22  C18  C19    0.00   0.0  0
 P9J  CONST_16  N22   N21  C20  C19    0.00   0.0  0
 P9J  CONST_17  N22   C18  C19  C20    0.00   0.0  0
 P9J  CONST_18  C15   C16  C11  N2   180.00   0.0  0
 P9J  CONST_19  C13   C12  C11  N2   180.00   0.0  0
 P9J  CONST_20  C8    C9   N10  N2     0.00   0.0  0
 P9J  CONST_21  N10   N2   C1   C3     0.00   0.0  0
 P9J  CONST_22  C11   N2   C1   C3   180.00   0.0  0
 P9J  CONST_23  N21   N22  C18  N17  180.00   0.0  0
 P9J  CONST_24  C20   C19  C18  N17  180.00   0.0  0
 P9J  CONST_25  C23   C20  C19  C18  180.00   0.0  0
 P9J  CONST_26  C23   C20  N21  N22  180.00   0.0  0
 P9J  CONST_27  C18   N17  C9   C8   180.00   0.0  0
 P9J  CONST_28  N22   C18  N17  C9   180.00   0.0  0
 P9J  CONST_29  C19   C18  N17  C9     0.00   0.0  0
 P9J  CONST_30  C18   N17  C9   N10    0.00   0.0  0
 P9J  CONST_31  N17   C9   N10  N2   180.00   0.0  0
 P9J  CONST_32  O24   C1   N2   N10  180.00   0.0  0
 P9J  CONST_33  O24   C1   N2   C11    0.00   0.0  0
 P9J  CONST_34  H4    C4   C3   C1     0.00   0.0  0
 P9J  CONST_35  H16   C16  C11  N2     0.00   0.0  0
 P9J  CONST_36  H12   C12  C11  N2     0.00   0.0  0
 P9J  CONST_37  H7    C7   C8   C3   180.00   0.0  0
 P9J  CONST_38  H5    C5   C4   C3   180.00   0.0  0
 P9J  CONST_39  H6    C6   C5   C4   180.00   0.0  0
 P9J  CONST_40  H15   C15  C16  C11  180.00   0.0  0
 P9J  CONST_41  H13   C13  C12  C11  180.00   0.0  0
 P9J  CONST_42  H14   C14  C13  C12  180.00   0.0  0
 P9J  CONST_43  HN21  N21  N22  C18  180.00   0.0  0
 P9J  CONST_44  H19   C19  C20  N21  180.00   0.0  0
 P9J  CONST_45  HN17  N17  C18  C19  180.00   0.0  0
 P9J  Var_01    C16   C11  N2   C1   -56.85  30.0  2
 P9J  Var_02    H23   C23  C20  C19  109.02  30.0  2

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
 P9J  plan-1  N17   0.020
 P9J  plan-1  C18   0.020
 P9J  plan-1  C19   0.020
 P9J  plan-1  C20   0.020
 P9J  plan-1  N21   0.020
 P9J  plan-1  N22   0.020
 P9J  plan-1  C23   0.020
 P9J  plan-1  H19   0.020
 P9J  plan-1  HN21  0.020
 P9J  plan-2  N2    0.020
 P9J  plan-2  C11   0.020
 P9J  plan-2  C12   0.020
 P9J  plan-2  C13   0.020
 P9J  plan-2  C14   0.020
 P9J  plan-2  C15   0.020
 P9J  plan-2  C16   0.020
 P9J  plan-2  H12   0.020
 P9J  plan-2  H13   0.020
 P9J  plan-2  H14   0.020
 P9J  plan-2  H15   0.020
 P9J  plan-2  H16   0.020
 P9J  plan-3  C1    0.020
 P9J  plan-3  N2    0.020
 P9J  plan-3  C3    0.020
 P9J  plan-3  C4    0.020
 P9J  plan-3  C5    0.020
 P9J  plan-3  C6    0.020
 P9J  plan-3  C7    0.020
 P9J  plan-3  C8    0.020
 P9J  plan-3  C9    0.020
 P9J  plan-3  N10   0.020
 P9J  plan-3  C11   0.020
 P9J  plan-3  N17   0.020
 P9J  plan-3  C18   0.020
 P9J  plan-3  O24   0.020
 P9J  plan-3  H4    0.020
 P9J  plan-3  H5    0.020
 P9J  plan-3  H6    0.020
 P9J  plan-3  H7    0.020
 P9J  plan-3  HN17  0.020

