# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:36:57 2022
#   Inital geometry file: a 35 line input string
#   Ligand name: pyridazin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccnn1
#
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
 XGV  XGV  'pyridazin-3-amine        '  ligand  12  7  .  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_XGV
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
 XGV  N01   N  NH2   0  -0.828  -6.7505  23.7214  -0.6843
 XGV  C02   C  CR6   0   0.425  -6.9417  23.6837   0.6585
 XGV  C03   C  CR16  0  -0.279  -6.8500  22.4725   1.3754
 XGV  C04   C  CR16  0  -0.251  -7.1055  22.5211   2.7150
 XGV  C05   C  CR16  0  -0.114  -7.4388  23.7622   3.2705
 XGV  N06   N  N     0  -0.254  -7.5046  24.8587   2.5495
 XGV  N07   N  N     0  -0.318  -7.2567  24.8300   1.2573
 XGV  H011  H  HNH2  0   0.387  -6.6064  24.6276  -1.0991
 XGV  H012  H  HNH2  0   0.397  -6.2344  22.9724  -1.1143
 XGV  H031  H  HCR6  0   0.283  -6.5866  21.5511   0.8722
 XGV  H041  H  HCR6  0   0.281  -7.0546  21.6349   3.3329
 XGV  H051  H  HCR6  0   0.272  -7.6542  23.8690   4.3257

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
 XGV  C02  N01   single    1.357  0.020  1.357
 XGV  C03  C02   aromatic  1.410  0.020  1.410
 XGV  C04  C03   aromatic  1.365  0.020  1.365
 XGV  C05  C04   aromatic  1.400  0.020  1.400
 XGV  N06  C05   aromatic  1.314  0.020  1.314
 XGV  N07  N06   aromatic  1.316  0.020  1.316
 XGV  C02  N07   aromatic  1.331  0.020  1.331
 XGV  N01  H011  single    0.890  0.020  1.040
 XGV  N01  H012  single    0.890  0.020  1.040
 XGV  C03  H031  single    0.930  0.020  1.080
 XGV  C04  H041  single    0.930  0.020  1.080
 XGV  C05  H051  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
 XGV  H012  N01  H011  114.86  3.000
 XGV  H012  N01  C02   118.33  3.000
 XGV  H011  N01  C02   116.93  3.000
 XGV  N07   C02  C03   121.75  3.000
 XGV  N07   C02  N01   117.04  3.000
 XGV  C03   C02  N01   121.18  3.000
 XGV  H031  C03  C04   122.16  3.000
 XGV  H031  C03  C02   120.70  3.000
 XGV  C04   C03  C02   117.15  3.000
 XGV  H041  C04  C05   120.73  3.000
 XGV  H041  C04  C03   121.53  3.000
 XGV  C05   C04  C03   117.75  3.000
 XGV  H051  C05  N06   116.28  3.000
 XGV  H051  C05  C04   121.45  3.000
 XGV  N06   C05  C04   122.28  3.000
 XGV  N07   N06  C05   120.74  3.000
 XGV  N06   N07  C02   120.34  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
 XGV  CONST_01  C05   C04  C03  C02    0.00  0.0  0
 XGV  CONST_02  C05   N06  N07  C02    0.00  0.0  0
 XGV  CONST_03  N06   N07  C02  C03    0.00  0.0  0
 XGV  CONST_04  N06   C05  C04  C03    0.00  0.0  0
 XGV  CONST_05  N07   C02  C03  C04    0.00  0.0  0
 XGV  CONST_06  N07   N06  C05  C04    0.00  0.0  0
 XGV  CONST_07  C04   C03  C02  N01  180.00  0.0  0
 XGV  CONST_08  N06   N07  C02  N01  180.00  0.0  0
 XGV  CONST_09  H041  C04  C03  C02  180.00  0.0  0
 XGV  CONST_10  H051  C05  C04  C03  180.00  0.0  0
 XGV  CONST_11  H031  C03  C04  C05  180.00  0.0  0
 XGV  CONST_12  H011  N01  C02  C03  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
 XGV  plan-1  N01   0.020
 XGV  plan-1  C02   0.020
 XGV  plan-1  C03   0.020
 XGV  plan-1  C04   0.020
 XGV  plan-1  C05   0.020
 XGV  plan-1  N06   0.020
 XGV  plan-1  N07   0.020
 XGV  plan-1  H031  0.020
 XGV  plan-1  H041  0.020
 XGV  plan-1  H051  0.020
 XGV  plan-2  N01   0.020
 XGV  plan-2  C02   0.020
 XGV  plan-2  H011  0.020
 XGV  plan-2  H012  0.020

