# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:56:07 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 1H-imidazo[4,5-d]pyridazine-4,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nnc(N)c2nc[nH]c12
#
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
 B58  B58  1H-imidazo[4,5-d]pyridazine-4,7-diamine  ligand  17  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B58
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
 B58  N10   N  NH2   0  -0.831   2.8004   0.4901   0.2204
 B58  C6    C  CR6   0   0.332   1.4424   0.5752   0.0830
 B58  N1    N  N     0  -0.335   0.8728   1.7547   0.0167
 B58  N2    N  N     0  -0.328  -0.4595   1.8972  -0.0450
 B58  C5    C  CR56  0   0.081   0.6375  -0.5889   0.0586
 B58  N7    N  N     0  -0.445   0.9659  -1.9138   0.0888
 B58  C8    C  CR15  0   0.110  -0.1822  -2.5326   0.0116
 B58  N9    N  NR15  0  -0.649  -1.2361  -1.6869  -0.0663
 B58  C4    C  CR56  0   0.285  -0.7279  -0.4232  -0.0368
 B58  C3    C  CR6   0   0.353  -1.2777   0.8763  -0.0818
 B58  N11   N  NH2   0  -0.837  -2.6275   1.0953  -0.2292
 B58  HN10  H  HNH2  0   0.382   3.3117   1.3164  -0.0479
 B58  HN1A  H  HNH2  0   0.388   3.2247  -0.3612  -0.1113
 B58  H8    H  HCR5  0   0.297  -0.3181  -3.6031   0.0062
 B58  HN9   H  HNR5  0   0.432  -2.2030  -1.9626  -0.1438
 B58  HN11  H  HNH2  0   0.381  -2.8993   2.0515  -0.0543
 B58  HN1B  H  HNH2  0   0.385  -3.2327   0.4496   0.2543

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
 B58  N10  C6    single    1.368  0.020  1.368
 B58  C6   N1    aromatic  1.312  0.020  1.312
 B58  C6   C5    aromatic  1.415  0.020  1.415
 B58  N1   N2    aromatic  1.341  0.020  1.341
 B58  N2   C3    aromatic  1.309  0.020  1.309
 B58  C5   N7    aromatic  1.365  0.020  1.365
 B58  C5   C4    aromatic  1.379  0.020  1.379
 B58  N7   C8    aromatic  1.307  0.020  1.307
 B58  C8   N9    aromatic  1.354  0.020  1.354
 B58  N9   C4    aromatic  1.362  0.020  1.362
 B58  C4   C3    aromatic  1.412  0.020  1.412
 B58  C3   N11   single    1.375  0.020  1.375
 B58  N10  HN10  single    0.890  0.020  1.040
 B58  N10  HN1A  single    0.890  0.020  1.040
 B58  C8   H8    single    0.930  0.020  1.080
 B58  N9   HN9   single    0.860  0.020  1.020
 B58  N11  HN11  single    0.890  0.020  1.040
 B58  N11  HN1B  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
 B58  HN1A  N10  HN10  113.05  3.000
 B58  HN1A  N10  C6    115.95  3.000
 B58  HN10  N10  C6    115.21  3.000
 B58  C5    C6   N1    119.46  3.000
 B58  C5    C6   N10   121.02  3.000
 B58  N1    C6   N10   119.49  3.000
 B58  N2    N1   C6    121.96  3.000
 B58  C3    N2   N1    122.64  3.000
 B58  C4    C5   N7    110.88  3.000
 B58  C4    C5   C6    117.75  3.000
 B58  N7    C5   C6    131.37  3.000
 B58  C8    N7   C5    104.30  3.000
 B58  H8    C8   N9    121.43  3.000
 B58  H8    C8   N7    125.51  3.000
 B58  N9    C8   N7    113.06  3.000
 B58  HN9   N9   C4    127.80  3.000
 B58  HN9   N9   C8    125.46  3.000
 B58  C4    N9   C8    106.73  3.000
 B58  C3    C4   N9    135.06  3.000
 B58  C3    C4   C5    119.90  3.000
 B58  N9    C4   C5    105.04  3.000
 B58  N11   C3   C4    122.15  3.000
 B58  N11   C3   N2    119.49  3.000
 B58  C4    C3   N2    118.27  3.000
 B58  HN1B  N11  HN11  111.22  3.000
 B58  HN1B  N11  C3    115.83  3.000
 B58  HN11  N11  C3    113.37  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
 B58  CONST_01  C3   N2  N1  C6     0.00  0.0  0
 B58  CONST_02  C8   N7  C5  C6   180.00  0.0  0
 B58  CONST_03  N9   C4  C5  C6   180.00  0.0  0
 B58  CONST_04  C3   C4  C5  C6     0.00  0.0  0
 B58  CONST_05  N7   C5  C6  N1   180.00  0.0  0
 B58  CONST_06  C4   C5  C6  N1     0.00  0.0  0
 B58  CONST_07  C4   C3  N2  N1     0.00  0.0  0
 B58  CONST_08  C5   C6  N1  N2     0.00  0.0  0
 B58  CONST_09  C5   C4  C3  N2     0.00  0.0  0
 B58  CONST_10  N9   C4  C3  N2   180.00  0.0  0
 B58  CONST_11  N9   C8  N7  C5     0.00  0.0  0
 B58  CONST_12  C8   N9  C4  C5     0.00  0.0  0
 B58  CONST_13  N9   C4  C5  N7     0.00  0.0  0
 B58  CONST_14  C3   C4  C5  N7   180.00  0.0  0
 B58  CONST_15  C4   N9  C8  N7     0.00  0.0  0
 B58  CONST_16  C4   C5  N7  C8     0.00  0.0  0
 B58  CONST_17  C3   C4  N9  C8   180.00  0.0  0
 B58  CONST_18  N2   N1  C6  N10  180.00  0.0  0
 B58  CONST_19  N7   C5  C6  N10    0.00  0.0  0
 B58  CONST_20  C4   C5  C6  N10  180.00  0.0  0
 B58  CONST_21  N11  C3  N2  N1   180.00  0.0  0
 B58  CONST_22  N11  C3  C4  C5   180.00  0.0  0
 B58  CONST_23  N11  C3  C4  N9     0.00  0.0  0
 B58  CONST_24  H8   C8  N7  C5   180.00  0.0  0
 B58  CONST_25  HN9  N9  C4  C5   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
 B58  plan-1  N10   0.020
 B58  plan-1  C6    0.020
 B58  plan-1  N1    0.020
 B58  plan-1  N2    0.020
 B58  plan-1  C5    0.020
 B58  plan-1  N7    0.020
 B58  plan-1  C8    0.020
 B58  plan-1  N9    0.020
 B58  plan-1  C4    0.020
 B58  plan-1  C3    0.020
 B58  plan-1  N11   0.020
 B58  plan-1  H8    0.020
 B58  plan-1  HN9   0.020
 B58  plan-2  N10   0.020
 B58  plan-2  C6    0.020
 B58  plan-2  HN10  0.020
 B58  plan-2  HN1A  0.020
 B58  plan-3  C3    0.020
 B58  plan-3  N11   0.020
 B58  plan-3  HN11  0.020
 B58  plan-3  HN1B  0.020

