# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:36:57 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-(2-bromophenoxy)pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccccc1Oc2cccnn2
#
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
 PJV  PJV  3-(2-bromophenoxy)pyridazine  ligand  21  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PJV
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
 PJV  C2   C   CR6   0  -0.176   1.4756  18.5424  -13.8416
 PJV  C3   C   CR16  0  -0.243   0.7232  19.6666  -14.1496
 PJV  C11  C   CR16  0  -0.247   5.7174  15.9048  -11.7762
 PJV  C12  C   CR16  0  -0.084   5.8023  17.0643  -10.9968
 PJV  C10  C   CR16  0  -0.272   4.9045  15.9363  -12.8751
 PJV  C4   C   CR16  0  -0.252   1.2295  20.6069  -15.0356
 PJV  C5   C   CR16  0  -0.255   2.4773  20.4221  -15.6138
 PJV  C6   C   CR16  0  -0.302   3.2266  19.2972  -15.3042
 PJV  C7   C   CR6   0   0.404   2.7244  18.3559  -14.4214
 PJV  C9   C   CR6   0   0.491   4.2396  17.1455  -13.1037
 PJV  N13  N   N     0  -0.258   5.1404  18.1631  -11.2808
 PJV  N14  N   N     0  -0.287   4.3559  18.2026  -12.3411
 PJV  O8   O   O2    0  -0.499   3.4359  17.2078  -14.1829
 PJV  BR1  BR  BR    0  -0.018   0.8040  17.2524  -12.6506
 PJV  H1   H   HCR6  0   0.286  -0.2514  19.8131  -13.7040
 PJV  H3   H   HCR6  0   0.289   6.4267  17.1006  -10.1142
 PJV  H4   H   HCR6  0   0.300   4.7733  15.0887  -13.5335
 PJV  H5   H   HCR6  0   0.273   0.6394  21.4808  -15.2763
 PJV  H6   H   HCR6  0   0.273   2.8721  21.1533  -16.3060
 PJV  H7   H   HCR6  0   0.282   4.1996  19.1392  -15.7512
 PJV  H2   H   HCR6  0   0.296   6.2777  15.0198  -11.5099

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
 PJV  C5   C4   aromatic  1.388  0.020  1.388
 PJV  C5   C6   aromatic  1.387  0.020  1.387
 PJV  C4   C3   aromatic  1.388  0.020  1.388
 PJV  C6   C7   aromatic  1.385  0.020  1.385
 PJV  C3   C2   aromatic  1.387  0.020  1.387
 PJV  C7   C2   aromatic  1.389  0.020  1.389
 PJV  C7   O8   single    1.372  0.020  1.372
 PJV  C2   BR1  single    1.880  0.020  1.880
 PJV  O8   C9   single    1.347  0.020  1.347
 PJV  C9   C10  aromatic  1.399  0.020  1.399
 PJV  C9   N14  aromatic  1.309  0.020  1.309
 PJV  C10  C11  aromatic  1.367  0.020  1.367
 PJV  N14  N13  aromatic  1.320  0.020  1.320
 PJV  C11  C12  aromatic  1.400  0.020  1.400
 PJV  N13  C12  aromatic  1.314  0.020  1.314
 PJV  C3   H1   single    0.930  0.020  1.080
 PJV  C11  H2   single    0.930  0.020  1.080
 PJV  C12  H3   single    0.930  0.020  1.080
 PJV  C10  H4   single    0.930  0.020  1.080
 PJV  C4   H5   single    0.930  0.020  1.080
 PJV  C5   H6   single    0.930  0.020  1.080
 PJV  C6   H7   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
 PJV  BR1  C2   C7   119.57  3.000
 PJV  BR1  C2   C3   120.20  3.000
 PJV  C7   C2   C3   120.23  3.000
 PJV  H1   C3   C4   120.00  3.000
 PJV  H1   C3   C2   120.46  3.000
 PJV  C4   C3   C2   119.54  3.000
 PJV  H2   C11  C10  121.68  3.000
 PJV  H2   C11  C12  120.64  3.000
 PJV  C10  C11  C12  117.68  3.000
 PJV  H3   C12  N13  116.04  3.000
 PJV  H3   C12  C11  121.14  3.000
 PJV  N13  C12  C11  122.82  3.000
 PJV  H4   C10  C9   121.36  3.000
 PJV  H4   C10  C11  122.92  3.000
 PJV  C9   C10  C11  115.72  3.000
 PJV  H5   C4   C5   120.36  3.000
 PJV  H5   C4   C3   119.38  3.000
 PJV  C5   C4   C3   120.26  3.000
 PJV  H6   C5   C6   119.61  3.000
 PJV  H6   C5   C4   120.33  3.000
 PJV  C6   C5   C4   120.06  3.000
 PJV  H7   C6   C7   119.35  3.000
 PJV  H7   C6   C5   120.79  3.000
 PJV  C7   C6   C5   119.86  3.000
 PJV  O8   C7   C6   119.45  3.000
 PJV  O8   C7   C2   120.40  3.000
 PJV  C6   C7   C2   120.05  3.000
 PJV  O8   C9   N14  118.85  3.000
 PJV  N14  C9   C10  124.11  3.000
 PJV  O8   C9   C10  117.03  3.000
 PJV  N14  N13  C12  119.88  3.000
 PJV  N13  N14  C9   119.79  3.000
 PJV  C9   O8   C7   119.17  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
 PJV  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 PJV  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 PJV  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 PJV  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 PJV  CONST_05  N14  C9   C10  C11    0.00   0.0  0
 PJV  CONST_06  N14  N13  C12  C11    0.00   0.0  0
 PJV  CONST_07  C9   C10  C11  C12    0.00   0.0  0
 PJV  CONST_08  C9   N14  N13  C12    0.00   0.0  0
 PJV  CONST_09  N13  N14  C9   C10    0.00   0.0  0
 PJV  CONST_10  N13  C12  C11  C10    0.00   0.0  0
 PJV  CONST_11  C7   C6   C5   C4     0.00   0.0  0
 PJV  CONST_12  C7   C2   C3   C4     0.00   0.0  0
 PJV  CONST_13  O8   C7   C2   C3   180.00   0.0  0
 PJV  CONST_14  O8   C9   C10  C11  180.00   0.0  0
 PJV  CONST_15  BR1  C2   C3   C4   180.00   0.0  0
 PJV  CONST_16  O8   C7   C6   C5   180.00   0.0  0
 PJV  CONST_17  BR1  C2   C7   C6   180.00   0.0  0
 PJV  CONST_18  O8   C9   N14  N13  180.00   0.0  0
 PJV  CONST_19  H5   C4   C3   C2   180.00   0.0  0
 PJV  CONST_20  H7   C6   C7   C2   180.00   0.0  0
 PJV  CONST_21  H6   C5   C4   C3   180.00   0.0  0
 PJV  CONST_22  H4   C10  C11  C12  180.00   0.0  0
 PJV  CONST_23  H3   C12  C11  C10  180.00   0.0  0
 PJV  CONST_24  H1   C3   C4   C5   180.00   0.0  0
 PJV  CONST_25  H2   C11  C10  C9   180.00   0.0  0
 PJV  Var_01    N14  C9   O8   C7    -2.53  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
 PJV  plan-1  C2   0.020
 PJV  plan-1  C3   0.020
 PJV  plan-1  C4   0.020
 PJV  plan-1  C5   0.020
 PJV  plan-1  C6   0.020
 PJV  plan-1  C7   0.020
 PJV  plan-1  O8   0.020
 PJV  plan-1  BR1  0.020
 PJV  plan-1  H1   0.020
 PJV  plan-1  H5   0.020
 PJV  plan-1  H6   0.020
 PJV  plan-1  H7   0.020
 PJV  plan-2  C11  0.020
 PJV  plan-2  C12  0.020
 PJV  plan-2  C10  0.020
 PJV  plan-2  C9   0.020
 PJV  plan-2  N13  0.020
 PJV  plan-2  N14  0.020
 PJV  plan-2  O8   0.020
 PJV  plan-2  H3   0.020
 PJV  plan-2  H4   0.020
 PJV  plan-2  H2   0.020

