# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:39:33 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O
#
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
 FX5  FX5  2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol  ligand  38  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FX5
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
 FX5  C4   C  CR16  0  -0.276   2.6604  -1.2187  -1.2335
 FX5  C5   C  CR6   0  -0.048   2.5077  -0.2688  -0.2253
 FX5  C6   C  CR6   0   0.333   3.5796  -0.0411   0.6477
 FX5  C7   C  CR6   0   0.182   1.2252   0.4549  -0.1029
 FX5  C8   C  CR16  0  -0.349   0.0122  -0.2526  -0.0910
 FX5  C10  C  CR6   0   0.381  -1.0393   1.8648   0.0021
 FX5  N12  N  N     0  -0.274   1.2595   1.7689  -0.0321
 FX5  C17  C  CH2   0  -0.324  -3.9796  -1.7934  -0.8579
 FX5  C20  C  CH2   0  -0.347  -3.2074   0.0338   1.2048
 FX5  C1   C  CR16  0  -0.382   4.7674  -0.7516   0.4854
 FX5  C16  C  CH2   0  -0.334  -2.5360  -1.4845  -0.5289
 FX5  C19  C  CH2   0  -0.327  -4.6694  -0.2280   0.9286
 FX5  C2   C  CR16  0  -0.247   4.8976  -1.6844  -0.5313
 FX5  C3   C  CR16  0  -0.273   3.8414  -1.9257  -1.3983
 FX5  C9   C  CR6   0   0.308  -1.1638   0.4480  -0.0222
 FX5  N11  N  N     0  -0.315   0.1400   2.4601   0.0110
 FX5  N14  N  NH2   0  -0.829  -2.1468   2.6610   0.0411
 FX5  N15  N  NT    0  -0.522  -2.4329  -0.1294  -0.0225
 FX5  N18  N  NT2   1  -0.644  -4.8370  -1.5850   0.3405
 FX5  O13  O  OH1   0  -0.617   3.4188   0.8477   1.6442
 FX5  H24  H  HCR6  0   0.257   1.8360  -1.3948  -1.9144
 FX5  H25  H  HCR6  0   0.290   0.0240  -1.3346  -0.1130
 FX5  H32  H  HCH2  0   0.315  -4.0992  -2.8261  -1.1756
 FX5  H37  H  HCH2  0   0.302  -3.1148   1.0495   1.5846
 FX5  H38  H  HCH2  0   0.267  -2.8417  -0.6392   1.9922
 FX5  H21  H  HCR6  0   0.272   5.5932  -0.5764   1.1662
 FX5  H30  H  HCH2  0   0.255  -2.1440  -2.2278   0.1797
 FX5  H29  H  HCH2  0   0.297  -1.9643  -1.5791  -1.4519
 FX5  H35  H  HCH2  0   0.315  -5.2599  -0.1869   1.8402
 FX5  H36  H  HCH2  0   0.301  -5.0717   0.4819   0.2083
 FX5  H22  H  HCR6  0   0.262   5.8296  -2.2238  -0.6401
 FX5  H23  H  HCR6  0   0.256   3.9352  -2.6501  -2.1956
 FX5  H28  H  HNH2  0   0.391  -2.9606   2.3054  -0.4381
 FX5  H27  H  HNH2  0   0.390  -1.9704   3.6354  -0.1503
 FX5  H33  H  HNT2  0   0.484  -5.8152  -1.7335   0.0910
 FX5  H34  H  HNT2  0   0.469  -4.6296  -2.2952   1.0449
 FX5  H26  H  HOH1  0   0.476   4.2167   0.8850   2.1839
 FX5  H31  H  HCH2  0   0.303  -4.3554  -1.1328  -1.6366

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
 FX5  C16  C17  single    1.513  0.020  1.513
 FX5  C16  N15  single    1.450  0.020  1.450
 FX5  O13  C6   single    1.345  0.020  1.345
 FX5  C17  N18  single    1.488  0.020  1.488
 FX5  C1   C6   aromatic  1.394  0.020  1.394
 FX5  C1   C2   aromatic  1.386  0.020  1.386
 FX5  C6   C5   aromatic  1.401  0.020  1.401
 FX5  C2   C3   aromatic  1.388  0.020  1.388
 FX5  C5   C4   aromatic  1.394  0.020  1.394
 FX5  C5   C7   single    1.478  0.020  1.478
 FX5  C3   C4   aromatic  1.386  0.020  1.386
 FX5  C7   N12  aromatic  1.316  0.020  1.316
 FX5  C7   C8   aromatic  1.404  0.020  1.404
 FX5  N12  N11  aromatic  1.316  0.020  1.316
 FX5  N11  C10  aromatic  1.321  0.020  1.321
 FX5  C8   C9   aromatic  1.371  0.020  1.371
 FX5  C10  C9   aromatic  1.422  0.020  1.422
 FX5  C10  N14  single    1.365  0.020  1.365
 FX5  C9   N15  single    1.394  0.020  1.394
 FX5  N15  C20  single    1.460  0.020  1.460
 FX5  N18  C19  single    1.488  0.020  1.488
 FX5  C20  C19  single    1.511  0.020  1.511
 FX5  C4   H24  single    0.930  0.020  1.080
 FX5  C8   H25  single    0.930  0.020  1.080
 FX5  C17  H31  single    0.970  0.020  1.090
 FX5  C17  H32  single    0.970  0.020  1.090
 FX5  C20  H37  single    0.970  0.020  1.090
 FX5  C20  H38  single    0.970  0.020  1.090
 FX5  C1   H21  single    0.930  0.020  1.080
 FX5  C16  H30  single    0.970  0.020  1.090
 FX5  C16  H29  single    0.970  0.020  1.090
 FX5  C19  H35  single    0.970  0.020  1.090
 FX5  C19  H36  single    0.970  0.020  1.090
 FX5  C2   H22  single    0.930  0.020  1.080
 FX5  C3   H23  single    0.930  0.020  1.080
 FX5  N14  H28  single    0.890  0.020  1.040
 FX5  N14  H27  single    0.890  0.020  1.040
 FX5  N18  H33  single    0.890  0.020  1.040
 FX5  N18  H34  single    0.890  0.020  1.040
 FX5  O13  H26  single    0.850  0.020  0.980

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
 FX5  H24  C4   C3   119.37  3.000
 FX5  H24  C4   C5   118.81  3.000
 FX5  C3   C4   C5   121.80  3.000
 FX5  C7   C5   C6   122.20  3.000
 FX5  C7   C5   C4   119.27  3.000
 FX5  C6   C5   C4   118.54  3.000
 FX5  O13  C6   C1   121.68  3.000
 FX5  C1   C6   C5   119.78  3.000
 FX5  O13  C6   C5   118.53  3.000
 FX5  N12  C7   C8   121.67  3.000
 FX5  C8   C7   C5   120.24  3.000
 FX5  N12  C7   C5   118.08  3.000
 FX5  H25  C8   C9   121.43  3.000
 FX5  H25  C8   C7   119.61  3.000
 FX5  C9   C8   C7   118.95  3.000
 FX5  N14  C10  N11  117.48  3.000
 FX5  N14  C10  C9   120.70  3.000
 FX5  N11  C10  C9   121.81  3.000
 FX5  N11  N12  C7   120.25  3.000
 FX5  H32  C17  H31  109.24  3.000
 FX5  H32  C17  N18  107.76  3.000
 FX5  H31  C17  N18  106.99  3.000
 FX5  H32  C17  C16  111.26  3.000
 FX5  H31  C17  C16  111.18  3.000
 FX5  N18  C17  C16  110.25  3.000
 FX5  H38  C20  H37  107.06  3.000
 FX5  H38  C20  N15  110.93  3.000
 FX5  H37  C20  N15  110.64  3.000
 FX5  H38  C20  C19  110.31  3.000
 FX5  H37  C20  C19  107.93  3.000
 FX5  N15  C20  C19  109.89  3.000
 FX5  H21  C1   C2   119.85  3.000
 FX5  H21  C1   C6   119.58  3.000
 FX5  C2   C1   C6   120.57  3.000
 FX5  H29  C16  H30  107.47  3.000
 FX5  H29  C16  N15  109.85  3.000
 FX5  H30  C16  N15  112.42  3.000
 FX5  H29  C16  C17  107.38  3.000
 FX5  H30  C16  C17  110.03  3.000
 FX5  N15  C16  C17  109.55  3.000
 FX5  H36  C19  H35  109.24  3.000
 FX5  H36  C19  N18  106.95  3.000
 FX5  H35  C19  N18  107.74  3.000
 FX5  H36  C19  C20  111.45  3.000
 FX5  H35  C19  C20  111.46  3.000
 FX5  N18  C19  C20  109.83  3.000
 FX5  H22  C2   C3   120.39  3.000
 FX5  H22  C2   C1   119.35  3.000
 FX5  C3   C2   C1   120.26  3.000
 FX5  H23  C3   C2   120.74  3.000
 FX5  H23  C3   C4   120.21  3.000
 FX5  C2   C3   C4   119.04  3.000
 FX5  N15  C9   C10  119.48  3.000
 FX5  N15  C9   C8   124.70  3.000
 FX5  C10  C9   C8   115.78  3.000
 FX5  N12  N11  C10  121.49  3.000
 FX5  H27  N14  H28  113.04  3.000
 FX5  H27  N14  C10  114.60  3.000
 FX5  H28  N14  C10  115.81  3.000
 FX5  C9   N15  C16  116.85  3.000
 FX5  C9   N15  C20  115.87  3.000
 FX5  C16  N15  C20  111.11  3.000
 FX5  H34  N18  H33  105.19  3.000
 FX5  H34  N18  C19  109.78  3.000
 FX5  H33  N18  C19  109.71  3.000
 FX5  H34  N18  C17  109.93  3.000
 FX5  H33  N18  C17  109.58  3.000
 FX5  C19  N18  C17  112.40  3.000
 FX5  H26  O13  C6   109.97  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
 FX5  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 FX5  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 FX5  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 FX5  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 FX5  CONST_07  N11  N12  C7   C5    180.00   0.0  0
 FX5  CONST_08  C9   C8   C7   C5    180.00   0.0  0
 FX5  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 FX5  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 FX5  CONST_13  C1   C6   C5   C7    180.00   0.0  0
 FX5  CONST_14  C3   C4   C5   C7    180.00   0.0  0
 FX5  CONST_15  C10  N11  N12  C7      0.00   0.0  0
 FX5  CONST_16  C10  C9   C8   C7      0.00   0.0  0
 FX5  CONST_17  N11  N12  C7   C8      0.00   0.0  0
 FX5  CONST_18  N11  C10  C9   C8      0.00   0.0  0
 FX5  CONST_19  C9   C8   C7   N12     0.00   0.0  0
 FX5  CONST_20  C9   C10  N11  N12     0.00   0.0  0
 FX5  CONST_21  N15  C9   C8   C7    180.00   0.0  0
 FX5  CONST_22  N15  C9   C10  N11   180.00   0.0  0
 FX5  CONST_23  O13  C6   C5   C4    180.00   0.0  0
 FX5  CONST_24  O13  C6   C5   C7      0.00   0.0  0
 FX5  CONST_25  N14  C10  C9   C8    180.00   0.0  0
 FX5  CONST_26  N14  C10  N11  N12   180.00   0.0  0
 FX5  CONST_27  O13  C6   C1   C2    180.00   0.0  0
 FX5  CONST_28  N15  C9   C10  N14     0.00   0.0  0
 FX5  CONST_29  H22  C2   C3   C4    180.00   0.0  0
 FX5  CONST_30  H21  C1   C6   C5    180.00   0.0  0
 FX5  CONST_31  H23  C3   C4   C5    180.00   0.0  0
 FX5  CONST_32  H25  C8   C7   C5      0.00   0.0  0
 FX5  CONST_33  H24  C4   C5   C6    180.00   0.0  0
 FX5  CONST_35  H27  N14  C10  C9    180.00   0.0  0
 FX5  Var_01    C16  N15  C9   C8    -19.52  30.0  2
 FX5  Var_02    C9   N15  C16  C17  -162.59  30.0  1
 FX5  Var_03    C20  C19  N18  C17   -53.66  30.0  1
 FX5  Var_04    C19  N18  C17  C16    53.86  30.0  1
 FX5  Var_05    C19  C20  N15  C16   -61.61  30.0  1
 FX5  Var_06    N18  C17  C16  N15   -56.58  30.0  1
 FX5  Var_07    N18  C19  C20  N15    56.39  30.0  1

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
 FX5  plan-1  C5   0.020
 FX5  plan-1  C7   0.020
 FX5  plan-1  C8   0.020
 FX5  plan-1  C10  0.020
 FX5  plan-1  N12  0.020
 FX5  plan-1  C9   0.020
 FX5  plan-1  N11  0.020
 FX5  plan-1  N14  0.020
 FX5  plan-1  N15  0.020
 FX5  plan-1  H25  0.020
 FX5  plan-2  C4   0.020
 FX5  plan-2  C5   0.020
 FX5  plan-2  C6   0.020
 FX5  plan-2  C7   0.020
 FX5  plan-2  C1   0.020
 FX5  plan-2  C2   0.020
 FX5  plan-2  C3   0.020
 FX5  plan-2  O13  0.020
 FX5  plan-2  H24  0.020
 FX5  plan-2  H21  0.020
 FX5  plan-2  H22  0.020
 FX5  plan-2  H23  0.020
 FX5  plan-3  C10  0.020
 FX5  plan-3  N14  0.020
 FX5  plan-3  H28  0.020
 FX5  plan-3  H27  0.020

