# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:15:40 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4
#
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
 3GF  3GF  6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine  ligand  52  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3GF
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
 3GF  C29  C  CH3   0  -0.518   7.8866  -0.8375   0.3110
 3GF  N26  N  NT    0  -0.414   6.5472  -0.7612  -0.2257
 3GF  C27  C  CH2   0  -0.288   5.7141  -1.8463   0.2461
 3GF  C28  C  CH2   0  -0.302   4.3501  -1.8086  -0.4134
 3GF  N18  N  NT    0  -0.513   3.7126  -0.5162  -0.2148
 3GF  C24  C  CH2   0  -0.305   4.5506   0.6146  -0.5654
 3GF  C25  C  CH2   0  -0.279   5.9153   0.5005   0.0899
 3GF  C14  C  CR6   0   0.541   2.3576  -0.4176  -0.1834
 3GF  C15  C  CR16  0  -0.363   1.6719   0.8076  -0.3289
 3GF  C16  C  CR6   0   0.113   0.3063   0.8147  -0.2183
 3GF  C17  C  CR6   0   0.078  -0.4359   2.0686  -0.4543
 3GF  C19  C  CR16  0  -0.346  -1.4751   2.1293  -1.3778
 3GF  C20  C  CR16  0  -0.054  -2.1145   3.3404  -1.5835
 3GF  N21  N  N     0  -0.404  -1.7971   4.4590  -0.9404
 3GF  C22  C  CR16  0  -0.056  -0.8051   4.3983  -0.0613
 3GF  C23  C  CR16  0  -0.356  -0.0947   3.2390   0.2138
 3GF  C11  C  CR6   0   0.162  -0.3318  -0.4147   0.0562
 3GF  N12  N  N     0  -0.262   0.3697  -1.5306   0.1208
 3GF  N13  N  N     0  -0.342   1.6682  -1.5488  -0.0141
 3GF  C8   C  CR6   0   0.030  -1.7851  -0.5510   0.2789
 3GF  C7   C  CR16  0  -0.361  -2.4815  -1.5775  -0.3087
 3GF  C6   C  CR66  0   0.140  -3.8666  -1.7448  -0.0879
 3GF  C5   C  CR16  0  -0.315  -4.5972  -2.7925  -0.6980
 3GF  C4   C  CR16  0  -0.258  -5.9385  -2.9324  -0.4674
 3GF  C3   C  CR16  0  -0.257  -6.6127  -2.0322   0.3852
 3GF  C2   C  CR16  0  -0.310  -5.9318  -1.0095   0.9881
 3GF  C1   C  CR66  0   0.103  -4.5457  -0.8392   0.7671
 3GF  C10  C  CR16  0  -0.297  -3.8070   0.2038   1.3741
 3GF  C9   C  CR16  0  -0.278  -2.4701   0.3459   1.1365
 3GF  H1   H  HCH3  0   0.235   8.3532  -1.7790   0.0176
 3GF  H2   H  HCH3  0   0.234   8.4947  -0.0242  -0.0881
 3GF  H3   H  HCH3  0   0.194   7.9195  -0.7733   1.4097
 3GF  H5   H  HCH2  0   0.244   6.1848  -2.7998  -0.0033
 3GF  H6   H  HCH2  0   0.197   5.5914  -1.8191   1.3431
 3GF  H7   H  HCH2  0   0.229   4.4564  -2.0098  -1.4868
 3GF  H8   H  HCH2  0   0.270   3.7251  -2.5896   0.0081
 3GF  H9   H  HCH2  0   0.235   4.6639   0.6882  -1.6542
 3GF  H10  H  HCH2  0   0.260   4.1040   1.5432  -0.2170
 3GF  H11  H  HCH2  0   0.198   5.8017   0.6378   1.1795
 3GF  H12  H  HCH2  0   0.247   6.5365   1.3208  -0.2763
 3GF  H13  H  HCR6  0   0.287   2.1886   1.7223  -0.5806
 3GF  H14  H  HCR6  0   0.274  -1.7812   1.2569  -1.9393
 3GF  H15  H  HCR6  0   0.269  -2.9227   3.4057  -2.3030
 3GF  H16  H  HCR6  0   0.269  -0.5584   5.3171   0.4587
 3GF  H17  H  HCR6  0   0.276   0.6952   3.2522   0.9529
 3GF  H18  H  HCR6  0   0.251  -1.9701  -2.2700  -0.9664
 3GF  H19  H  HCR6  0   0.256  -4.0783  -3.4848  -1.3504
 3GF  H20  H  HCR6  0   0.259  -6.4892  -3.7362  -0.9381
 3GF  H21  H  HCR6  0   0.260  -7.6734  -2.1556   0.5610
 3GF  H22  H  HCR6  0   0.256  -6.4493  -0.3184   1.6426
 3GF  H23  H  HCR6  0   0.256  -4.3147   0.8911   2.0401
 3GF  H24  H  HCR6  0   0.257  -1.9247   1.1417   1.6269

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
 3GF  C4   C3   aromatic  1.411  0.020  1.411
 3GF  C4   C5   aromatic  1.368  0.020  1.368
 3GF  C3   C2   aromatic  1.369  0.020  1.369
 3GF  C5   C6   aromatic  1.415  0.020  1.415
 3GF  C2   C1   aromatic  1.414  0.020  1.414
 3GF  C6   C1   aromatic  1.419  0.020  1.419
 3GF  C6   C7   aromatic  1.412  0.020  1.412
 3GF  C1   C10  aromatic  1.415  0.020  1.415
 3GF  C7   C8   aromatic  1.373  0.020  1.373
 3GF  C10  C9   aromatic  1.365  0.020  1.365
 3GF  C8   C9   aromatic  1.417  0.020  1.417
 3GF  C8   C11  single    1.477  0.020  1.477
 3GF  N12  C11  aromatic  1.320  0.020  1.320
 3GF  N12  N13  aromatic  1.306  0.020  1.306
 3GF  C11  C16  aromatic  1.412  0.020  1.412
 3GF  C19  C20  aromatic  1.385  0.020  1.385
 3GF  C19  C17  aromatic  1.392  0.020  1.392
 3GF  N13  C14  aromatic  1.335  0.020  1.335
 3GF  C20  N21  aromatic  1.329  0.020  1.329
 3GF  C16  C17  single    1.476  0.020  1.476
 3GF  C16  C15  aromatic  1.370  0.020  1.370
 3GF  C17  C23  aromatic  1.390  0.020  1.390
 3GF  C14  C15  aromatic  1.412  0.020  1.412
 3GF  C14  N18  single    1.359  0.020  1.359
 3GF  N21  C22  aromatic  1.327  0.020  1.327
 3GF  C24  N18  single    1.450  0.020  1.450
 3GF  C24  C25  single    1.518  0.020  1.518
 3GF  N18  C28  single    1.455  0.020  1.455
 3GF  C23  C22  aromatic  1.387  0.020  1.387
 3GF  C25  N26  single    1.446  0.020  1.446
 3GF  C28  C27  single    1.516  0.020  1.516
 3GF  N26  C27  single    1.447  0.020  1.447
 3GF  N26  C29  single    1.445  0.020  1.445
 3GF  C29  H1   single    0.970  0.020  1.090
 3GF  C29  H2   single    0.970  0.020  1.090
 3GF  C29  H3   single    0.970  0.020  1.090
 3GF  C27  H5   single    0.970  0.020  1.090
 3GF  C27  H6   single    0.970  0.020  1.090
 3GF  C28  H7   single    0.970  0.020  1.090
 3GF  C28  H8   single    0.970  0.020  1.090
 3GF  C24  H9   single    0.970  0.020  1.090
 3GF  C24  H10  single    0.970  0.020  1.090
 3GF  C25  H11  single    0.970  0.020  1.090
 3GF  C25  H12  single    0.970  0.020  1.090
 3GF  C15  H13  single    0.930  0.020  1.080
 3GF  C19  H14  single    0.930  0.020  1.080
 3GF  C20  H15  single    0.930  0.020  1.080
 3GF  C22  H16  single    0.930  0.020  1.080
 3GF  C23  H17  single    0.930  0.020  1.080
 3GF  C7   H18  single    0.930  0.020  1.080
 3GF  C5   H19  single    0.930  0.020  1.080
 3GF  C4   H20  single    0.930  0.020  1.080
 3GF  C3   H21  single    0.930  0.020  1.080
 3GF  C2   H22  single    0.930  0.020  1.080
 3GF  C10  H23  single    0.930  0.020  1.080
 3GF  C9   H24  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
 3GF  H3   C29  H2   107.75  3.000
 3GF  H3   C29  H1   107.81  3.000
 3GF  H2   C29  H1   107.85  3.000
 3GF  H3   C29  N26  113.28  3.000
 3GF  H2   C29  N26  109.97  3.000
 3GF  H1   C29  N26  110.01  3.000
 3GF  C25  N26  C27  109.36  3.000
 3GF  C27  N26  C29  111.90  3.000
 3GF  C25  N26  C29  111.72  3.000
 3GF  H6   C27  H5   107.23  3.000
 3GF  H6   C27  C28  109.37  3.000
 3GF  H5   C27  C28  108.07  3.000
 3GF  H6   C27  N26  111.68  3.000
 3GF  H5   C27  N26  109.40  3.000
 3GF  C28  C27  N26  110.95  3.000
 3GF  H8   C28  H7   107.69  3.000
 3GF  H8   C28  N18  109.51  3.000
 3GF  H7   C28  N18  109.81  3.000
 3GF  H8   C28  C27  109.35  3.000
 3GF  H7   C28  C27  109.50  3.000
 3GF  N18  C28  C27  110.92  3.000
 3GF  C14  N18  C24  121.67  3.000
 3GF  C24  N18  C28  113.98  3.000
 3GF  C14  N18  C28  120.30  3.000
 3GF  H10  C24  H9   107.64  3.000
 3GF  H10  C24  C25  107.15  3.000
 3GF  H9   C24  C25  109.91  3.000
 3GF  H10  C24  N18  110.55  3.000
 3GF  H9   C24  N18  110.60  3.000
 3GF  C25  C24  N18  110.88  3.000
 3GF  H12  C25  H11  107.22  3.000
 3GF  H12  C25  C24  108.07  3.000
 3GF  H11  C25  C24  108.91  3.000
 3GF  H12  C25  N26  109.49  3.000
 3GF  H11  C25  N26  111.64  3.000
 3GF  C24  C25  N26  111.36  3.000
 3GF  N13  C14  C15  119.84  3.000
 3GF  C15  C14  N18  123.02  3.000
 3GF  N13  C14  N18  117.14  3.000
 3GF  H13  C15  C16  119.41  3.000
 3GF  H13  C15  C14  121.78  3.000
 3GF  C16  C15  C14  118.71  3.000
 3GF  C11  C16  C17  122.92  3.000
 3GF  C17  C16  C15  119.52  3.000
 3GF  C11  C16  C15  117.49  3.000
 3GF  C23  C17  C19  117.74  3.000
 3GF  C23  C17  C16  121.00  3.000
 3GF  C19  C17  C16  121.24  3.000
 3GF  H14  C19  C20  119.84  3.000
 3GF  H14  C19  C17  121.37  3.000
 3GF  C20  C19  C17  118.79  3.000
 3GF  H15  C20  N21  116.65  3.000
 3GF  H15  C20  C19  119.70  3.000
 3GF  N21  C20  C19  123.64  3.000
 3GF  C22  N21  C20  117.44  3.000
 3GF  H16  C22  C23  119.77  3.000
 3GF  H16  C22  N21  116.69  3.000
 3GF  C23  C22  N21  123.54  3.000
 3GF  H17  C23  C22  119.95  3.000
 3GF  H17  C23  C17  121.18  3.000
 3GF  C22  C23  C17  118.86  3.000
 3GF  C8   C11  N12  115.97  3.000
 3GF  N12  C11  C16  120.36  3.000
 3GF  C8   C11  C16  123.67  3.000
 3GF  N13  N12  C11  122.37  3.000
 3GF  N12  N13  C14  120.98  3.000
 3GF  C9   C8   C7   119.15  3.000
 3GF  C9   C8   C11  120.57  3.000
 3GF  C7   C8   C11  120.25  3.000
 3GF  H18  C7   C6   118.82  3.000
 3GF  H18  C7   C8   119.90  3.000
 3GF  C6   C7   C8   121.28  3.000
 3GF  C1   C6   C5   119.02  3.000
 3GF  C1   C6   C7   119.21  3.000
 3GF  C5   C6   C7   121.77  3.000
 3GF  H19  C5   C4   120.37  3.000
 3GF  H19  C5   C6   119.03  3.000
 3GF  C4   C5   C6   120.60  3.000
 3GF  H20  C4   C3   119.57  3.000
 3GF  H20  C4   C5   120.11  3.000
 3GF  C3   C4   C5   120.33  3.000
 3GF  H21  C3   C2   120.08  3.000
 3GF  H21  C3   C4   119.58  3.000
 3GF  C2   C3   C4   120.34  3.000
 3GF  H22  C2   C1   119.06  3.000
 3GF  H22  C2   C3   120.35  3.000
 3GF  C1   C2   C3   120.59  3.000
 3GF  C10  C1   C2   122.25  3.000
 3GF  C10  C1   C6   118.63  3.000
 3GF  C2   C1   C6   119.12  3.000
 3GF  H23  C10  C9   119.99  3.000
 3GF  H23  C10  C1   119.12  3.000
 3GF  C9   C10  C1   120.89  3.000
 3GF  H24  C9   C10  119.42  3.000
 3GF  H24  C9   C8   119.73  3.000
 3GF  C10  C9   C8   120.84  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
 3GF  CONST_01  C11  N12  N13  C14     0.00   0.0  0
 3GF  CONST_02  C11  C16  C15  C14     0.00   0.0  0
 3GF  CONST_03  C17  C16  C15  C14   180.00   0.0  0
 3GF  CONST_04  C8   C11  C16  C15   180.00   0.0  0
 3GF  CONST_05  N12  C11  C16  C15     0.00   0.0  0
 3GF  CONST_08  N12  N13  C14  C15     0.00   0.0  0
 3GF  CONST_11  N13  N12  C11  C16     0.00   0.0  0
 3GF  CONST_12  C20  C19  C17  C16   180.00   0.0  0
 3GF  CONST_13  C22  C23  C17  C16   180.00   0.0  0
 3GF  CONST_14  N13  C14  C15  C16     0.00   0.0  0
 3GF  CONST_15  N21  C20  C19  C17     0.00   0.0  0
 3GF  CONST_16  C8   C11  C16  C17     0.00   0.0  0
 3GF  CONST_17  N12  C11  C16  C17   180.00   0.0  0
 3GF  CONST_18  N21  C22  C23  C17     0.00   0.0  0
 3GF  CONST_19  C22  N21  C20  C19     0.00   0.0  0
 3GF  CONST_21  C22  C23  C17  C19     0.00   0.0  0
 3GF  CONST_22  C23  C17  C19  C20     0.00   0.0  0
 3GF  CONST_23  C23  C22  N21  C20     0.00   0.0  0
 3GF  CONST_25  C6   C7   C8   C11   180.00   0.0  0
 3GF  CONST_26  C10  C9   C8   C11   180.00   0.0  0
 3GF  CONST_29  C8   C11  N12  N13   180.00   0.0  0
 3GF  CONST_30  C5   C6   C7   C8    180.00   0.0  0
 3GF  CONST_31  C1   C6   C7   C8      0.00   0.0  0
 3GF  CONST_32  C1   C10  C9   C8      0.00   0.0  0
 3GF  CONST_33  C4   C5   C6   C7    180.00   0.0  0
 3GF  CONST_34  C2   C1   C6   C7    180.00   0.0  0
 3GF  CONST_35  C10  C1   C6   C7      0.00   0.0  0
 3GF  CONST_36  C10  C9   C8   C7      0.00   0.0  0
 3GF  CONST_37  C3   C4   C5   C6      0.00   0.0  0
 3GF  CONST_38  C3   C2   C1   C6      0.00   0.0  0
 3GF  CONST_39  C9   C10  C1   C6      0.00   0.0  0
 3GF  CONST_40  C9   C8   C7   C6      0.00   0.0  0
 3GF  CONST_41  C2   C3   C4   C5      0.00   0.0  0
 3GF  CONST_42  C2   C1   C6   C5      0.00   0.0  0
 3GF  CONST_43  C10  C1   C6   C5    180.00   0.0  0
 3GF  CONST_44  C1   C2   C3   C4      0.00   0.0  0
 3GF  CONST_45  C1   C6   C5   C4      0.00   0.0  0
 3GF  CONST_46  C10  C1   C2   C3    180.00   0.0  0
 3GF  CONST_47  C9   C10  C1   C2    180.00   0.0  0
 3GF  CONST_48  N12  N13  C14  N18   180.00   0.0  0
 3GF  CONST_49  C16  C15  C14  N18   180.00   0.0  0
 3GF  CONST_50  H13  C15  C14  N18     0.00   0.0  0
 3GF  CONST_51  H14  C19  C17  C16     0.00   0.0  0
 3GF  CONST_52  H17  C23  C17  C16     0.00   0.0  0
 3GF  CONST_53  H15  C20  C19  C17   180.00   0.0  0
 3GF  CONST_54  H16  C22  C23  C17   180.00   0.0  0
 3GF  CONST_55  H18  C7   C8   C11     0.00   0.0  0
 3GF  CONST_56  H24  C9   C8   C11     0.00   0.0  0
 3GF  CONST_57  H23  C10  C9   C8    180.00   0.0  0
 3GF  CONST_58  H19  C5   C6   C7      0.00   0.0  0
 3GF  CONST_59  H20  C4   C5   C6    180.00   0.0  0
 3GF  CONST_60  H22  C2   C1   C6    180.00   0.0  0
 3GF  CONST_61  H21  C3   C4   C5    180.00   0.0  0
 3GF  Var_01    N18  C24  C25  N26    54.53  30.0  1
 3GF  Var_02    N18  C28  C27  N26   -55.26  30.0  1
 3GF  Var_03    C14  N18  C28  C27  -151.54  30.0  1
 3GF  Var_04    C24  C25  N26  C27   -59.86  30.0  1
 3GF  Var_05    N13  C14  N18  C28    15.82  30.0  1
 3GF  Var_06    C25  C24  N18  C28   -50.18  30.0  1
 3GF  Var_07    C25  N26  C27  C28    60.14  30.0  1
 3GF  Var_08    H1   C29  N26  C27    59.63  30.0  3

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
 3GF  plan-1  C16  0.020
 3GF  plan-1  C17  0.020
 3GF  plan-1  C19  0.020
 3GF  plan-1  C20  0.020
 3GF  plan-1  N21  0.020
 3GF  plan-1  C22  0.020
 3GF  plan-1  C23  0.020
 3GF  plan-1  H14  0.020
 3GF  plan-1  H15  0.020
 3GF  plan-1  H16  0.020
 3GF  plan-1  H17  0.020
 3GF  plan-2  N18  0.020
 3GF  plan-2  C14  0.020
 3GF  plan-2  C15  0.020
 3GF  plan-2  C16  0.020
 3GF  plan-2  C17  0.020
 3GF  plan-2  C11  0.020
 3GF  plan-2  N12  0.020
 3GF  plan-2  N13  0.020
 3GF  plan-2  C8   0.020
 3GF  plan-2  H13  0.020
 3GF  plan-3  C11  0.020
 3GF  plan-3  C8   0.020
 3GF  plan-3  C7   0.020
 3GF  plan-3  C6   0.020
 3GF  plan-3  C5   0.020
 3GF  plan-3  C4   0.020
 3GF  plan-3  C3   0.020
 3GF  plan-3  C2   0.020
 3GF  plan-3  C1   0.020
 3GF  plan-3  C10  0.020
 3GF  plan-3  C9   0.020
 3GF  plan-3  H18  0.020
 3GF  plan-3  H19  0.020
 3GF  plan-3  H20  0.020
 3GF  plan-3  H21  0.020
 3GF  plan-3  H22  0.020
 3GF  plan-3  H23  0.020
 3GF  plan-3  H24  0.020

