# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:10:00 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(c2ccncc2)c(nn1)c3ccccc3
#
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
 VVT  VVT  6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine  ligand  29  19  .  2021-08-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VVT
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
 VVT  CL7  CL  CL    0  -0.074   4.5502   0.0186  -0.0467
 VVT  C3   C   CR6   0   0.155   2.8594   0.3367  -0.0483
 VVT  N2   N   N     0  -0.240   2.5050   1.5962  -0.0843
 VVT  N1   N   N     0  -0.267   1.2305   1.9017  -0.1152
 VVT  C4   C   CR16  0  -0.215   1.9596  -0.7199   0.0074
 VVT  C5   C   CR6   0   0.098   0.6202  -0.4029   0.0126
 VVT  C8   C   CR6   0   0.078  -0.3814  -1.4770   0.1518
 VVT  C18  C   CR16  0  -0.352  -0.3420  -2.5894  -0.6799
 VVT  C17  C   CR16  0  -0.054  -1.2822  -3.5924  -0.4956
 VVT  N16  N   N     0  -0.401  -2.2178  -3.5551   0.4440
 VVT  C15  C   CR16  0  -0.052  -2.2442  -2.4943   1.2436
 VVT  C14  C   CR16  0  -0.341  -1.3601  -1.4333   1.1394
 VVT  C    C   CR6   0   0.207   0.2932   0.9662  -0.0842
 VVT  C6   C   CR6   0   0.026  -1.0938   1.4666  -0.1671
 VVT  C13  C   CR16  0  -0.275  -1.4797   2.5614   0.6043
 VVT  C12  C   CR16  0  -0.242  -2.7722   3.0569   0.5187
 VVT  C11  C   CR16  0  -0.257  -3.6867   2.4738  -0.3487
 VVT  C10  C   CR16  0  -0.237  -3.3022   1.3936  -1.1323
 VVT  C9   C   CR16  0  -0.275  -2.0141   0.8894  -1.0403
 VVT  H1   H   HCR6  0   0.310   2.3027  -1.7430   0.0812
 VVT  H2   H   HCR6  0   0.281   0.3901  -2.6727  -1.4722
 VVT  H3   H   HCR6  0   0.272  -1.2733  -4.4635  -1.1408
 VVT  H4   H   HCR6  0   0.272  -3.0089  -2.4828   2.0115
 VVT  H5   H   HCR6  0   0.278  -1.4325  -0.6005   1.8254
 VVT  H6   H   HCR6  0   0.259  -0.7718   3.0185   1.2833
 VVT  H7   H   HCR6  0   0.262  -3.0643   3.9009   1.1296
 VVT  H8   H   HCR6  0   0.262  -4.6949   2.8610  -0.4159
 VVT  H9   H   HCR6  0   0.262  -4.0047   0.9420  -1.8201
 VVT  H10  H   HCR6  0   0.262  -1.7264   0.0548  -1.6667

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
 VVT  C10  C11  aromatic  1.389  0.020  1.389
 VVT  C10  C9   aromatic  1.386  0.020  1.386
 VVT  C11  C12  aromatic  1.389  0.020  1.389
 VVT  C9   C6   aromatic  1.394  0.020  1.394
 VVT  C12  C13  aromatic  1.387  0.020  1.387
 VVT  C6   C13  aromatic  1.394  0.020  1.394
 VVT  C6   C    single    1.477  0.020  1.477
 VVT  N1   C    aromatic  1.325  0.020  1.325
 VVT  N1   N2   aromatic  1.311  0.020  1.311
 VVT  C    C5   aromatic  1.411  0.020  1.411
 VVT  N2   C3   aromatic  1.309  0.020  1.309
 VVT  C14  C15  aromatic  1.385  0.020  1.385
 VVT  C14  C8   aromatic  1.391  0.020  1.391
 VVT  C15  N16  aromatic  1.329  0.020  1.329
 VVT  C5   C8   single    1.475  0.020  1.475
 VVT  C5   C4   aromatic  1.376  0.020  1.376
 VVT  C8   C18  aromatic  1.390  0.020  1.390
 VVT  C3   C4   aromatic  1.389  0.020  1.389
 VVT  C3   CL7  single    1.720  0.020  1.720
 VVT  N16  C17  aromatic  1.326  0.020  1.326
 VVT  C18  C17  aromatic  1.387  0.020  1.387
 VVT  C4   H1   single    0.930  0.020  1.080
 VVT  C18  H2   single    0.930  0.020  1.080
 VVT  C17  H3   single    0.930  0.020  1.080
 VVT  C15  H4   single    0.930  0.020  1.080
 VVT  C14  H5   single    0.930  0.020  1.080
 VVT  C13  H6   single    0.930  0.020  1.080
 VVT  C12  H7   single    0.930  0.020  1.080
 VVT  C11  H8   single    0.930  0.020  1.080
 VVT  C10  H9   single    0.930  0.020  1.080
 VVT  C9   H10  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
 VVT  C4   C3   N2   123.90  3.000
 VVT  C4   C3   CL7  119.74  3.000
 VVT  N2   C3   CL7  116.36  3.000
 VVT  N1   N2   C3   119.21  3.000
 VVT  C    N1   N2   121.52  3.000
 VVT  H1   C4   C5   121.75  3.000
 VVT  H1   C4   C3   121.12  3.000
 VVT  C5   C4   C3   117.09  3.000
 VVT  C    C5   C8   123.76  3.000
 VVT  C8   C5   C4   119.56  3.000
 VVT  C    C5   C4   116.66  3.000
 VVT  C14  C8   C18  118.03  3.000
 VVT  C18  C8   C5   120.48  3.000
 VVT  C14  C8   C5   121.45  3.000
 VVT  H2   C18  C17  120.02  3.000
 VVT  H2   C18  C8   121.27  3.000
 VVT  C17  C18  C8   118.70  3.000
 VVT  H3   C17  N16  116.75  3.000
 VVT  H3   C17  C18  119.76  3.000
 VVT  N16  C17  C18  123.49  3.000
 VVT  C15  N16  C17  117.57  3.000
 VVT  H4   C15  C14  119.71  3.000
 VVT  H4   C15  N16  116.67  3.000
 VVT  C14  C15  N16  123.62  3.000
 VVT  H5   C14  C15  119.97  3.000
 VVT  H5   C14  C8   121.44  3.000
 VVT  C15  C14  C8   118.59  3.000
 VVT  C6   C    C5   123.39  3.000
 VVT  C5   C    N1   121.53  3.000
 VVT  C6   C    N1   115.08  3.000
 VVT  C9   C6   C13  119.29  3.000
 VVT  C13  C6   C    119.68  3.000
 VVT  C9   C6   C    121.00  3.000
 VVT  H6   C13  C12  119.83  3.000
 VVT  H6   C13  C6   119.86  3.000
 VVT  C12  C13  C6   120.30  3.000
 VVT  H7   C12  C11  120.15  3.000
 VVT  H7   C12  C13  119.70  3.000
 VVT  C11  C12  C13  120.15  3.000
 VVT  H8   C11  C10  120.08  3.000
 VVT  H8   C11  C12  120.14  3.000
 VVT  C10  C11  C12  119.78  3.000
 VVT  H9   C10  C9   119.58  3.000
 VVT  H9   C10  C11  120.24  3.000
 VVT  C9   C10  C11  120.17  3.000
 VVT  H10  C9   C10  119.27  3.000
 VVT  H10  C9   C6   120.43  3.000
 VVT  C10  C9   C6   120.30  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
 VVT  CONST_01  C    N1   N2   C3     0.00  0.0  0
 VVT  CONST_02  C    C5   C4   C3     0.00  0.0  0
 VVT  CONST_03  C8   C5   C4   C3   180.00  0.0  0
 VVT  CONST_04  C6   C    N1   N2   180.00  0.0  0
 VVT  CONST_05  C5   C    N1   N2     0.00  0.0  0
 VVT  CONST_06  C5   C4   C3   N2     0.00  0.0  0
 VVT  CONST_09  C8   C5   C    N1   180.00  0.0  0
 VVT  CONST_10  C4   C5   C    N1     0.00  0.0  0
 VVT  CONST_11  C4   C3   N2   N1     0.00  0.0  0
 VVT  CONST_12  C6   C    C5   C4   180.00  0.0  0
 VVT  CONST_17  C15  C14  C8   C5   180.00  0.0  0
 VVT  CONST_18  C17  C18  C8   C5   180.00  0.0  0
 VVT  CONST_19  N16  C15  C14  C8     0.00  0.0  0
 VVT  CONST_20  C6   C    C5   C8     0.00  0.0  0
 VVT  CONST_21  N16  C17  C18  C8     0.00  0.0  0
 VVT  CONST_22  C15  C14  C8   C18    0.00  0.0  0
 VVT  CONST_24  C15  N16  C17  C18    0.00  0.0  0
 VVT  CONST_25  C14  C15  N16  C17    0.00  0.0  0
 VVT  CONST_26  C14  C8   C18  C17    0.00  0.0  0
 VVT  CONST_28  C10  C9   C6   C    180.00  0.0  0
 VVT  CONST_29  C12  C13  C6   C    180.00  0.0  0
 VVT  CONST_30  C11  C10  C9   C6     0.00  0.0  0
 VVT  CONST_31  C11  C12  C13  C6     0.00  0.0  0
 VVT  CONST_32  C10  C11  C12  C13    0.00  0.0  0
 VVT  CONST_33  C10  C9   C6   C13    0.00  0.0  0
 VVT  CONST_34  C9   C10  C11  C12    0.00  0.0  0
 VVT  CONST_35  C9   C6   C13  C12    0.00  0.0  0
 VVT  CONST_36  N1   N2   C3   CL7  180.00  0.0  0
 VVT  CONST_37  C5   C4   C3   CL7  180.00  0.0  0
 VVT  CONST_38  H1   C4   C3   N2   180.00  0.0  0
 VVT  CONST_39  H5   C14  C8   C5     0.00  0.0  0
 VVT  CONST_40  H2   C18  C8   C5     0.00  0.0  0
 VVT  CONST_41  H4   C15  C14  C8   180.00  0.0  0
 VVT  CONST_42  H3   C17  C18  C8   180.00  0.0  0
 VVT  CONST_43  H10  C9   C6   C      0.00  0.0  0
 VVT  CONST_44  H6   C13  C6   C      0.00  0.0  0
 VVT  CONST_45  H9   C10  C9   C6   180.00  0.0  0
 VVT  CONST_46  H7   C12  C13  C6   180.00  0.0  0
 VVT  CONST_47  H8   C11  C12  C13  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
 VVT  plan-1  CL7  0.020
 VVT  plan-1  C3   0.020
 VVT  plan-1  N2   0.020
 VVT  plan-1  N1   0.020
 VVT  plan-1  C4   0.020
 VVT  plan-1  C5   0.020
 VVT  plan-1  C8   0.020
 VVT  plan-1  C    0.020
 VVT  plan-1  C6   0.020
 VVT  plan-1  H1   0.020
 VVT  plan-2  C5   0.020
 VVT  plan-2  C8   0.020
 VVT  plan-2  C18  0.020
 VVT  plan-2  C17  0.020
 VVT  plan-2  N16  0.020
 VVT  plan-2  C15  0.020
 VVT  plan-2  C14  0.020
 VVT  plan-2  H2   0.020
 VVT  plan-2  H3   0.020
 VVT  plan-2  H4   0.020
 VVT  plan-2  H5   0.020
 VVT  plan-3  C    0.020
 VVT  plan-3  C6   0.020
 VVT  plan-3  C13  0.020
 VVT  plan-3  C12  0.020
 VVT  plan-3  C11  0.020
 VVT  plan-3  C10  0.020
 VVT  plan-3  C9   0.020
 VVT  plan-3  H6   0.020
 VVT  plan-3  H7   0.020
 VVT  plan-3  H8   0.020
 VVT  plan-3  H9   0.020
 VVT  plan-3  H10  0.020

