# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:32 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-hydrazinylphthalazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNc1nncc2ccccc12
#
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
 HLZ  HLZ  '1-hydrazinylphthalazine  '  ligand  20  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HLZ
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
 HLZ  C1    C  CR6   0   0.435  -1.1873   0.0473   0.1196
 HLZ  N2    N  N     0  -0.325  -1.6715  -1.1739   0.1211
 HLZ  N3    N  N     0  -0.262  -0.8502  -2.2325   0.0614
 HLZ  C4    C  CR16  0  -0.146   0.4324  -2.0817  -0.0102
 HLZ  C5    C  CR66  0   0.072   1.0638  -0.8075  -0.0141
 HLZ  C6    C  CR66  0   0.037   0.2318   0.3189   0.0605
 HLZ  C7    C  CR16  0  -0.306   0.8141   1.5985   0.0836
 HLZ  C8    C  CR16  0  -0.238   2.1807   1.7336   0.0227
 HLZ  C9    C  CR16  0  -0.245   3.0089   0.6036  -0.0607
 HLZ  C10   C  CR16  0  -0.307   2.4586  -0.6534  -0.0777
 HLZ  N11   N  NH1   0  -0.558  -2.0438   1.0896   0.1880
 HLZ  N12   N  NH2   0  -0.632  -3.4135   0.9037   0.2008
 HLZ  H4    H  HCR6  0   0.268   1.0299  -2.9855  -0.0652
 HLZ  H7    H  HCR6  0   0.256   0.2119   2.4945   0.1542
 HLZ  H8    H  HCR6  0   0.273   2.6216   2.7213   0.0422
 HLZ  H9    H  HCR6  0   0.271   4.0826   0.7279  -0.1062
 HLZ  H10   H  HCR6  0   0.266   3.0883  -1.5321  -0.1371
 HLZ  HN11  H  HNH1  0   0.405  -1.6948   2.0208   0.0322
 HLZ  HN12  H  HNH2  0   0.371  -3.8080   1.4692   0.9402
 HLZ  HN1A  H  HNH2  0   0.366  -3.8085   1.2239  -0.6750

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
 HLZ  C1   N2    aromatic  1.314  0.020  1.314
 HLZ  C1   C6    aromatic  1.446  0.020  1.446
 HLZ  C1   N11   single    1.351  0.020  1.351
 HLZ  N2   N3    aromatic  1.341  0.020  1.341
 HLZ  N3   C4    aromatic  1.293  0.020  1.293
 HLZ  C4   C5    aromatic  1.422  0.020  1.422
 HLZ  C5   C6    aromatic  1.402  0.020  1.402
 HLZ  C5   C10   aromatic  1.405  0.020  1.405
 HLZ  C6   C7    aromatic  1.406  0.020  1.406
 HLZ  C7   C8    aromatic  1.375  0.020  1.375
 HLZ  C8   C9    aromatic  1.404  0.020  1.404
 HLZ  C9   C10   aromatic  1.372  0.020  1.372
 HLZ  N11  N12   single    1.382  0.020  1.382
 HLZ  C4   H4    single    0.930  0.020  1.080
 HLZ  C7   H7    single    0.930  0.020  1.080
 HLZ  C8   H8    single    0.930  0.020  1.080
 HLZ  C9   H9    single    0.930  0.020  1.080
 HLZ  C10  H10   single    0.930  0.020  1.080
 HLZ  N11  HN11  single    0.860  0.020  1.020
 HLZ  N12  HN12  single    0.890  0.020  1.040
 HLZ  N12  HN1A  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
 HLZ  N11   C1   C6    118.65  3.000
 HLZ  N11   C1   N2    118.91  3.000
 HLZ  C6    C1   N2    122.44  3.000
 HLZ  N3    N2   C1    120.53  3.000
 HLZ  C4    N3   N2    121.18  3.000
 HLZ  H4    C4   C5    120.13  3.000
 HLZ  H4    C4   N3    116.86  3.000
 HLZ  C5    C4   N3    123.01  3.000
 HLZ  C10   C5   C6    120.22  3.000
 HLZ  C10   C5   C4    122.63  3.000
 HLZ  C6    C5   C4    117.14  3.000
 HLZ  C7    C6   C5    119.09  3.000
 HLZ  C7    C6   C1    125.22  3.000
 HLZ  C5    C6   C1    115.69  3.000
 HLZ  H7    C7   C8    118.35  3.000
 HLZ  H7    C7   C6    121.62  3.000
 HLZ  C8    C7   C6    120.03  3.000
 HLZ  H8    C8   C9    119.71  3.000
 HLZ  H8    C8   C7    119.62  3.000
 HLZ  C9    C8   C7    120.67  3.000
 HLZ  H9    C9   C10   120.18  3.000
 HLZ  H9    C9   C8    119.71  3.000
 HLZ  C10   C9   C8    120.11  3.000
 HLZ  H10   C10  C9    120.72  3.000
 HLZ  H10   C10  C5    119.41  3.000
 HLZ  C9    C10  C5    119.87  3.000
 HLZ  HN11  N11  N12   118.00  3.000
 HLZ  HN11  N11  C1    119.09  3.000
 HLZ  N12   N11  C1    121.67  3.000
 HLZ  HN1A  N12  HN12  107.66  3.000
 HLZ  HN1A  N12  N11   109.63  3.000
 HLZ  HN12  N12  N11   108.55  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
 HLZ  CONST_01  C4    N3   N2   C1    0.00  0.0  0
 HLZ  CONST_02  C4    C5   C6   C1    0.00  0.0  0
 HLZ  CONST_03  C10   C5   C6   C1  180.00  0.0  0
 HLZ  CONST_04  C8    C7   C6   C1  180.00  0.0  0
 HLZ  CONST_05  C5    C6   C1   N2    0.00  0.0  0
 HLZ  CONST_06  C7    C6   C1   N2  180.00  0.0  0
 HLZ  CONST_07  C5    C4   N3   N2    0.00  0.0  0
 HLZ  CONST_08  C6    C1   N2   N3    0.00  0.0  0
 HLZ  CONST_09  C6    C5   C4   N3    0.00  0.0  0
 HLZ  CONST_10  C10   C5   C4   N3  180.00  0.0  0
 HLZ  CONST_11  C7    C6   C5   C4  180.00  0.0  0
 HLZ  CONST_12  C9    C10  C5   C4  180.00  0.0  0
 HLZ  CONST_13  C8    C7   C6   C5    0.00  0.0  0
 HLZ  CONST_14  C8    C9   C10  C5    0.00  0.0  0
 HLZ  CONST_15  C9    C10  C5   C6    0.00  0.0  0
 HLZ  CONST_16  C9    C8   C7   C6    0.00  0.0  0
 HLZ  CONST_17  C10   C5   C6   C7    0.00  0.0  0
 HLZ  CONST_18  C10   C9   C8   C7    0.00  0.0  0
 HLZ  CONST_19  N11   C1   N2   N3  180.00  0.0  0
 HLZ  CONST_20  N11   C1   C6   C5  180.00  0.0  0
 HLZ  CONST_21  N11   C1   C6   C7    0.00  0.0  0
 HLZ  CONST_22  H7    C7   C6   C1    0.00  0.0  0
 HLZ  CONST_23  H4    C4   N3   N2  180.00  0.0  0
 HLZ  CONST_24  H10   C10  C5   C4    0.00  0.0  0
 HLZ  CONST_25  H9    C9   C10  C5  180.00  0.0  0
 HLZ  CONST_26  H8    C8   C7   C6  180.00  0.0  0
 HLZ  CONST_27  N12   N11  C1   N2    0.00  0.0  0
 HLZ  CONST_28  N12   N11  C1   C6  180.00  0.0  0
 HLZ  CONST_29  HN11  N11  C1   N2  180.00  0.0  0

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
 HLZ  plan-1  C1    0.020
 HLZ  plan-1  N2    0.020
 HLZ  plan-1  N3    0.020
 HLZ  plan-1  C4    0.020
 HLZ  plan-1  C5    0.020
 HLZ  plan-1  C6    0.020
 HLZ  plan-1  C7    0.020
 HLZ  plan-1  C8    0.020
 HLZ  plan-1  C9    0.020
 HLZ  plan-1  C10   0.020
 HLZ  plan-1  N11   0.020
 HLZ  plan-1  H4    0.020
 HLZ  plan-1  H7    0.020
 HLZ  plan-1  H8    0.020
 HLZ  plan-1  H9    0.020
 HLZ  plan-1  H10   0.020
 HLZ  plan-2  C1    0.020
 HLZ  plan-2  N11   0.020
 HLZ  plan-2  N12   0.020
 HLZ  plan-2  HN11  0.020

