# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:50:24 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: [7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2
#
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
 84W  84W  "[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium"  ligand  33  19  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_84W
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
 84W  C4    C  CR5   0  -0.126  -31.5624  -47.7371   -9.7098
 84W  C5    C  CR15  0  -0.096  -32.9181  -47.7507   -9.3169
 84W  C7    C  CR6   0   0.164  -30.7247  -46.5932  -10.0392
 84W  C8    C  CR16  0  -0.334  -29.3767  -46.7637  -10.4049
 84W  C10   C  CR66  0  -0.086  -29.1005  -44.3941  -10.6762
 84W  C15   C  CR6   0   0.174  -30.9234  -42.8415  -10.2890
 84W  C3    C  CR15  0   0.028  -31.2155  -49.0784   -9.7081
 84W  C9    C  CR16  0  -0.249  -28.5802  -45.6876  -10.7178
 84W  N2    N  NR5   0  -0.267  -32.3039  -49.7652   -9.3433
 84W  N6    N  N     0  -0.268  -33.3477  -48.9758   -9.1013
 84W  C11   C  CR6   0   0.520  -28.2608  -43.2456  -11.0057
 84W  C16   C  CH2   0  -0.356  -32.3477  -42.5479   -9.9239
 84W  C18   C  CR66  0   0.180  -30.4396  -44.2024  -10.3143
 84W  C19   C  CR16  0  -0.464  -31.2381  -45.3026  -10.0004
 84W  N13   N  NR16  0  -0.510  -28.9108  -42.0442  -10.9134
 84W  N14   N  N     0  -0.235  -30.1809  -41.8380  -10.5755
 84W  N17   N  NT3   1  -0.779  -32.6188  -41.0957   -9.9370
 84W  O12   O  O     0  -0.452  -27.0880  -43.3053  -11.3353
 84W  H5    H  HCR5  0   0.264  -33.5899  -46.9153   -9.1869
 84W  H8    H  HCR6  0   0.265  -28.9487  -47.7566  -10.4430
 84W  H13   H  HCH3  0   0.263  -33.1927  -51.5739   -9.8838
 84W  H11   H  HCH3  0   0.262  -31.4812  -51.6615   -9.4392
 84W  H12   H  HCH3  0   0.264  -32.7094  -51.4499   -8.1811
 84W  H3    H  HCR5  0   0.299  -30.2887  -49.5798   -9.9380
 84W  H9    H  HCR6  0   0.273  -27.5466  -45.8429  -10.9958
 84W  H161  H  HCH2  0   0.324  -33.0396  -43.0154  -10.6243
 84W  H162  H  HCH2  0   0.323  -32.5834  -42.9127   -8.9245
 84W  H19   H  HCR6  0   0.267  -32.2732  -45.1514   -9.7232
 84W  H131  H  HNR6  0   0.427  -28.3932  -41.2020  -11.1257
 84W  H171  H  HNT3  0   0.486  -33.5992  -40.9116   -9.7187
 84W  H173  H  HNT3  0   0.475  -32.0546  -40.5934   -9.2497
 84W  H172  H  HNT3  0   0.473  -32.4247  -40.6746  -10.8475
 84W  C1    C  CH3   0  -0.507  -32.4333  -51.1961   -9.2024

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
 84W  O12  C11   double    1.220  0.020  1.220
 84W  C11  N13   single    1.369  0.020  1.369
 84W  C11  C10   single    1.460  0.020  1.460
 84W  C9   C10   aromatic  1.395  0.020  1.395
 84W  C9   C8    aromatic  1.375  0.020  1.375
 84W  N13  N14   single    1.330  0.020  1.330
 84W  C10  C18   aromatic  1.400  0.020  1.400
 84W  C8   C7    aromatic  1.407  0.020  1.407
 84W  N14  C15   double    1.281  0.020  1.281
 84W  C18  C15   single    1.445  0.020  1.445
 84W  C18  C19   aromatic  1.395  0.020  1.395
 84W  C7   C19   aromatic  1.389  0.020  1.389
 84W  C7   C4    single    1.456  0.020  1.456
 84W  C5   C4    aromatic  1.411  0.020  1.411
 84W  C5   N6    aromatic  1.316  0.020  1.316
 84W  C15  C16   single    1.499  0.020  1.499
 84W  N17  C16   single    1.477  0.020  1.477
 84W  C4   C3    aromatic  1.385  0.020  1.385
 84W  N6   N2    aromatic  1.331  0.020  1.331
 84W  C3   N2    aromatic  1.338  0.020  1.338
 84W  N2   C1    single    1.444  0.020  1.444
 84W  C5   H5    single    0.930  0.020  1.080
 84W  C8   H8    single    0.930  0.020  1.080
 84W  C1   H13   single    0.970  0.020  1.090
 84W  C1   H11   single    0.970  0.020  1.090
 84W  C1   H12   single    0.970  0.020  1.090
 84W  C3   H3    single    0.930  0.020  1.080
 84W  C9   H9    single    0.930  0.020  1.080
 84W  C16  H161  single    0.970  0.020  1.090
 84W  C16  H162  single    0.970  0.020  1.090
 84W  C19  H19   single    0.930  0.020  1.080
 84W  N13  H131  single    0.860  0.020  1.020
 84W  N17  H171  single    0.890  0.020  1.040
 84W  N17  H173  single    0.890  0.020  1.040
 84W  N17  H172  single    0.890  0.020  1.040

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
 84W  C3    C4   C7    128.10  3.000
 84W  C3    C4   C5    103.35  3.000
 84W  C7    C4   C5    128.56  3.000
 84W  H5    C5   N6    119.82  3.000
 84W  H5    C5   C4    128.58  3.000
 84W  N6    C5   C4    111.60  3.000
 84W  C19   C7   C8    118.29  3.000
 84W  C19   C7   C4    120.72  3.000
 84W  C8    C7   C4    120.99  3.000
 84W  H8    C8   C9    118.76  3.000
 84W  H8    C8   C7    119.96  3.000
 84W  C9    C8   C7    121.28  3.000
 84W  C18   C10  C11   120.03  3.000
 84W  C18   C10  C9    119.43  3.000
 84W  C11   C10  C9    120.54  3.000
 84W  N14   C15  C18   122.69  3.000
 84W  C18   C15  C16   120.46  3.000
 84W  N14   C15  C16   116.85  3.000
 84W  H3    C3   N2    121.24  3.000
 84W  H3    C3   C4    131.68  3.000
 84W  N2    C3   C4    107.07  3.000
 84W  H9    C9   C10   119.82  3.000
 84W  H9    C9   C8    119.98  3.000
 84W  C10   C9   C8    120.20  3.000
 84W  N6    N2   C3    112.53  3.000
 84W  C3    N2   C1    127.47  3.000
 84W  N6    N2   C1    119.99  3.000
 84W  N2    N6   C5    105.45  3.000
 84W  O12   C11  N13   121.18  3.000
 84W  N13   C11  C10   113.69  3.000
 84W  O12   C11  C10   125.13  3.000
 84W  H162  C16  H161  107.97  3.000
 84W  H162  C16  N17   107.31  3.000
 84W  H161  C16  N17   107.43  3.000
 84W  H162  C16  C15   111.30  3.000
 84W  H161  C16  C15   111.26  3.000
 84W  N17   C16  C15   111.38  3.000
 84W  C19   C18  C15   123.18  3.000
 84W  C19   C18  C10   119.84  3.000
 84W  C15   C18  C10   116.98  3.000
 84W  H19   C19  C18   119.66  3.000
 84W  H19   C19  C7    119.37  3.000
 84W  C18   C19  C7    120.97  3.000
 84W  H131  N13  N14   114.39  3.000
 84W  H131  N13  C11   118.28  3.000
 84W  N14   N13  C11   127.33  3.000
 84W  N13   N14  C15   119.26  3.000
 84W  H172  N17  H173  106.98  3.000
 84W  H172  N17  H171  107.37  3.000
 84W  H173  N17  H171  107.33  3.000
 84W  H172  N17  C16   112.22  3.000
 84W  H173  N17  C16   112.10  3.000
 84W  H171  N17  C16   110.58  3.000
 84W  H12   C1   H11   109.10  3.000
 84W  H12   C1   H13   109.26  3.000
 84W  H11   C1   H13   109.06  3.000
 84W  H12   C1   N2    110.22  3.000
 84W  H11   C1   N2    108.96  3.000
 84W  H13   C1   N2    110.22  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
 84W  CONST_01  C9    C8   C7   C4    180.00   0.0  0
 84W  CONST_02  C18   C19  C7   C4    180.00   0.0  0
 84W  CONST_03  N2    N6   C5   C4      0.00   0.0  0
 84W  CONST_04  N6    N2   C3   C4      0.00   0.0  0
 84W  CONST_05  C8    C7   C4   C5    180.00   0.0  0
 84W  CONST_06  C19   C7   C4   C5      0.00   0.0  0
 84W  CONST_07  N2    C3   C4   C5      0.00   0.0  0
 84W  CONST_08  C3    N2   N6   C5      0.00   0.0  0
 84W  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 84W  CONST_10  C10   C18  C19  C7      0.00   0.0  0
 84W  CONST_11  N6    C5   C4   C7    180.00   0.0  0
 84W  CONST_12  N2    C3   C4   C7    180.00   0.0  0
 84W  CONST_13  C18   C10  C9   C8      0.00   0.0  0
 84W  CONST_14  C18   C19  C7   C8      0.00   0.0  0
 84W  CONST_15  C3    C4   C7   C8      0.00   0.0  0
 84W  CONST_16  C19   C7   C4   C3    180.00   0.0  0
 84W  CONST_17  N6    C5   C4   C3      0.00   0.0  0
 84W  CONST_18  C19   C18  C10  C9      0.00   0.0  0
 84W  CONST_19  C19   C7   C8   C9      0.00   0.0  0
 84W  CONST_20  N14   N13  C11  C10     0.00   0.0  0
 84W  CONST_21  C1    N2   C3   C4    180.00   0.0  0
 84W  CONST_22  C1    N2   N6   C5    180.00   0.0  0
 84W  CONST_23  O12   C11  N13  N14   180.00   0.0  0
 84W  CONST_24  H8    C8   C7   C4      0.00   0.0  0
 84W  CONST_25  H19   C19  C7   C4      0.00   0.0  0
 84W  CONST_26  H3    C3   C4   C5    180.00   0.0  0
 84W  CONST_27  H9    C9   C8   C7    180.00   0.0  0
 84W  CONST_28  H5    C5   C4   C7      0.00   0.0  0
 84W  CONST_29  H3    C3   C4   C7      0.00   0.0  0
 84W  CONST_30  H19   C19  C7   C8    180.00   0.0  0
 84W  CONST_31  H8    C8   C9   C10   180.00   0.0  0
 84W  CONST_32  H19   C19  C18  C10   180.00   0.0  0
 84W  CONST_33  H19   C19  C18  C15     0.00   0.0  0
 84W  CONST_34  H5    C5   C4   C3    180.00   0.0  0
 84W  CONST_35  H5    C5   N6   N2    180.00   0.0  0
 84W  CONST_36  H3    C3   N2   N6    180.00   0.0  0
 84W  CONST_37  H9    C9   C10  C11     0.00   0.0  0
 84W  CONST_38  H9    C9   C10  C18   180.00   0.0  0
 84W  CONST_39  H8    C8   C7   C19   180.00   0.0  0
 84W  CONST_40  H131  N13  C11  C10   180.00   0.0  0
 84W  CONST_41  H131  N13  C11  O12     0.00   0.0  0
 84W  Var_01    N14   C15  C18  C10    -0.24  30.0  1
 84W  Var_02    C11   N13  N14  C15     0.31  30.0  1
 84W  Var_03    N13   C11  C10  C9   -179.70  30.0  1
 84W  Var_04    N13   C11  C10  C18     0.27  30.0  1
 84W  Var_05    N13   N14  C15  C18     0.09  30.0  1
 84W  Var_06    N14   C15  C18  C19   179.81  30.0  1
 84W  Var_07    C16   C15  C18  C10   179.47  30.0  1
 84W  Var_08    O12   C11  C10  C9      0.24  30.0  1
 84W  Var_09    N13   N14  C15  C16  -179.63  30.0  1
 84W  Var_10    C19   C18  C15  C16    -0.49  30.0  1
 84W  Var_11    O12   C11  C10  C18  -179.78  30.0  1
 84W  Var_12    H131  N13  N14  C15   179.92  30.0  1
 84W  Var_13    N17   C16  C15  C18   178.93  30.0  3
 84W  Var_14    N17   C16  C15  N14    -1.34  30.0  3
 84W  Var_15    H13   C1   N2   C3   -119.36  30.0  2
 84W  Var_16    H11   C1   N2   C3      0.28  30.0  2
 84W  Var_17    H12   C1   N2   C3    119.97  30.0  2
 84W  Var_18    H13   C1   N2   N6     60.49  30.0  2
 84W  Var_19    H11   C1   N2   N6   -179.87  30.0  2
 84W  Var_20    H12   C1   N2   N6    -60.18  30.0  2
 84W  Var_21    H161  C16  C15  C18   -61.24  30.0  3
 84W  Var_22    H162  C16  C15  C18    59.22  30.0  3
 84W  Var_23    H161  C16  C15  N14   118.49  30.0  3
 84W  Var_24    H162  C16  C15  N14  -121.05  30.0  3
 84W  Var_25    H171  N17  C16  C15   178.03  30.0  3
 84W  Var_26    H173  N17  C16  C15   -62.24  30.0  3
 84W  Var_27    H172  N17  C16  C15    58.17  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
 84W  plan-1  C4    0.020
 84W  plan-1  C5    0.020
 84W  plan-1  C7    0.020
 84W  plan-1  C3    0.020
 84W  plan-1  N2    0.020
 84W  plan-1  N6    0.020
 84W  plan-1  H5    0.020
 84W  plan-1  H3    0.020
 84W  plan-1  C1    0.020
 84W  plan-2  C4    0.020
 84W  plan-2  C7    0.020
 84W  plan-2  C8    0.020
 84W  plan-2  C10   0.020
 84W  plan-2  C15   0.020
 84W  plan-2  C9    0.020
 84W  plan-2  C11   0.020
 84W  plan-2  C18   0.020
 84W  plan-2  C19   0.020
 84W  plan-2  H8    0.020
 84W  plan-2  H9    0.020
 84W  plan-2  H19   0.020
 84W  plan-3  C10   0.020
 84W  plan-3  C11   0.020
 84W  plan-3  N13   0.020
 84W  plan-3  N14   0.020
 84W  plan-3  O12   0.020
 84W  plan-3  H131  0.020

