# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:52:10 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-(pyridin-4-yl)imidazo[1,2-b]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1cnn2c(c1)ncc2c3ccncc3
#
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
 FYV  FYV  3-(pyridin-4-yl)imidazo[1,2-b]pyridazine  ligand  23  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FYV
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
 FYV  C14  C  CR16  0  -0.060   3.7337  -0.5651  -0.2664
 FYV  C15  C  CR16  0  -0.399   2.4387  -1.0462  -0.2441
 FYV  N13  N  N     0  -0.410   4.0537   0.7101  -0.0649
 FYV  C12  C  CR16  0  -0.059   3.0510   1.5460   0.1709
 FYV  C11  C  CR16  0  -0.374   1.7166   1.1724   0.2181
 FYV  C10  C  CR6   0   0.154   1.3798  -0.1667   0.0076
 FYV  C9   C  CR5   0   0.331   0.0281  -0.6943   0.0586
 FYV  N5   N  N     0  -0.413  -1.1419   0.0203  -0.0004
 FYV  N4   N  N     0  -0.229  -1.2696   1.3346  -0.1436
 FYV  C3   C  CR16  0  -0.055  -2.4882   1.7823  -0.1933
 FYV  C2   C  CR16  0  -0.285  -3.6459   0.9712  -0.1096
 FYV  C8   C  CR15  0  -0.228  -0.3947  -2.0065   0.1875
 FYV  N7   N  N     0  -0.446  -1.7332  -2.1169   0.2063
 FYV  C6   C  CR56  0   0.509  -2.1857  -0.8813   0.0869
 FYV  C1   C  CR16  0  -0.281  -3.4941  -0.3745   0.0319
 FYV  H1   H  HCR6  0   0.266   4.5535  -1.2468  -0.4636
 FYV  H2   H  HCR6  0   0.268   2.2658  -2.0970  -0.4320
 FYV  H3   H  HCR6  0   0.265   3.3147   2.5849   0.3364
 FYV  H4   H  HCR6  0   0.277   0.9673   1.9217   0.4173
 FYV  H5   H  HCR6  0   0.301  -2.5766   2.8540  -0.3068
 FYV  H6   H  HCR6  0   0.293  -4.6219   1.4305  -0.1609
 FYV  H7   H  HCR5  0   0.278   0.2398  -2.8754   0.2821
 FYV  H8   H  HCR6  0   0.300  -4.3311  -1.0552   0.0992

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
 FYV  C14  C15  aromatic  1.382  0.020  1.382
 FYV  C14  N13  aromatic  1.330  0.020  1.330
 FYV  C15  C10  aromatic  1.399  0.020  1.399
 FYV  N13  C12  aromatic  1.327  0.020  1.327
 FYV  C8   C9   aromatic  1.385  0.020  1.385
 FYV  C8   N7   aromatic  1.343  0.020  1.343
 FYV  C10  C9   single    1.452  0.020  1.452
 FYV  C10  C11  aromatic  1.397  0.020  1.397
 FYV  C9   N5   aromatic  1.372  0.020  1.372
 FYV  C12  C11  aromatic  1.387  0.020  1.387
 FYV  N7   C6   aromatic  1.321  0.020  1.321
 FYV  N5   C6   aromatic  1.382  0.020  1.382
 FYV  N5   N4   aromatic  1.328  0.020  1.328
 FYV  C6   C1   aromatic  1.404  0.020  1.404
 FYV  N4   C3   aromatic  1.299  0.020  1.299
 FYV  C1   C2   aromatic  1.362  0.020  1.362
 FYV  C3   C2   aromatic  1.416  0.020  1.416
 FYV  C14  H1   single    0.930  0.020  1.080
 FYV  C15  H2   single    0.930  0.020  1.080
 FYV  C12  H3   single    0.930  0.020  1.080
 FYV  C11  H4   single    0.930  0.020  1.080
 FYV  C3   H5   single    0.930  0.020  1.080
 FYV  C2   H6   single    0.930  0.020  1.080
 FYV  C8   H7   single    0.930  0.020  1.080
 FYV  C1   H8   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
 FYV  H1   C14  N13  116.65  3.000
 FYV  H1   C14  C15  119.52  3.000
 FYV  N13  C14  C15  123.84  3.000
 FYV  H2   C15  C10  121.40  3.000
 FYV  H2   C15  C14  119.04  3.000
 FYV  C10  C15  C14  119.56  3.000
 FYV  C12  N13  C14  116.69  3.000
 FYV  H3   C12  C11  119.14  3.000
 FYV  H3   C12  N13  116.55  3.000
 FYV  C11  C12  N13  124.31  3.000
 FYV  H4   C11  C10  121.77  3.000
 FYV  H4   C11  C12  119.20  3.000
 FYV  C10  C11  C12  119.03  3.000
 FYV  C9   C10  C11  124.58  3.000
 FYV  C11  C10  C15  116.56  3.000
 FYV  C9   C10  C15  118.84  3.000
 FYV  C8   C9   N5   103.72  3.000
 FYV  N5   C9   C10  127.08  3.000
 FYV  C8   C9   C10  129.20  3.000
 FYV  C6   N5   N4   125.43  3.000
 FYV  N4   N5   C9   127.01  3.000
 FYV  C6   N5   C9   107.55  3.000
 FYV  C3   N4   N5   115.81  3.000
 FYV  H5   C3   C2   120.47  3.000
 FYV  H5   C3   N4   114.98  3.000
 FYV  C2   C3   N4   124.55  3.000
 FYV  H6   C2   C1   121.74  3.000
 FYV  H6   C2   C3   119.50  3.000
 FYV  C1   C2   C3   118.76  3.000
 FYV  H7   C8   N7   121.20  3.000
 FYV  H7   C8   C9   126.24  3.000
 FYV  N7   C8   C9   112.55  3.000
 FYV  C6   N7   C8   105.26  3.000
 FYV  C1   C6   N7   131.31  3.000
 FYV  C1   C6   N5   117.76  3.000
 FYV  N7   C6   N5   110.93  3.000
 FYV  H8   C1   C6   119.45  3.000
 FYV  H8   C1   C2   122.86  3.000
 FYV  C6   C1   C2   117.69  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
 FYV  CONST_01  C9   C10  C15  C14  180.00  0.0  0
 FYV  CONST_02  C11  C10  C15  C14    0.00  0.0  0
 FYV  CONST_03  C11  C12  N13  C14    0.00  0.0  0
 FYV  CONST_04  C12  N13  C14  C15    0.00  0.0  0
 FYV  CONST_07  C12  C11  C10  C15    0.00  0.0  0
 FYV  CONST_08  C10  C15  C14  N13    0.00  0.0  0
 FYV  CONST_09  C10  C11  C12  N13    0.00  0.0  0
 FYV  CONST_10  C9   C10  C11  C12  180.00  0.0  0
 FYV  CONST_13  N7   C8   C9   C10  180.00  0.0  0
 FYV  CONST_14  C6   N5   C9   C10  180.00  0.0  0
 FYV  CONST_15  N4   N5   C9   C10    0.00  0.0  0
 FYV  CONST_16  C6   N7   C8   C9     0.00  0.0  0
 FYV  CONST_17  N7   C6   N5   C9     0.00  0.0  0
 FYV  CONST_18  C1   C6   N5   C9   180.00  0.0  0
 FYV  CONST_19  C3   N4   N5   C9   180.00  0.0  0
 FYV  CONST_20  N7   C8   C9   N5     0.00  0.0  0
 FYV  CONST_21  C8   N7   C6   N5     0.00  0.0  0
 FYV  CONST_22  C2   C1   C6   N5     0.00  0.0  0
 FYV  CONST_23  C2   C3   N4   N5     0.00  0.0  0
 FYV  CONST_24  C8   C9   N5   N4   180.00  0.0  0
 FYV  CONST_25  N7   C6   N5   N4   180.00  0.0  0
 FYV  CONST_26  C1   C6   N5   N4     0.00  0.0  0
 FYV  CONST_27  C1   C2   C3   N4     0.00  0.0  0
 FYV  CONST_28  C6   N5   N4   C3     0.00  0.0  0
 FYV  CONST_29  C6   C1   C2   C3     0.00  0.0  0
 FYV  CONST_30  N7   C6   C1   C2   180.00  0.0  0
 FYV  CONST_31  C6   N5   C9   C8     0.00  0.0  0
 FYV  CONST_32  C1   C6   N7   C8   180.00  0.0  0
 FYV  CONST_33  H3   C12  N13  C14  180.00  0.0  0
 FYV  CONST_34  H4   C11  C10  C15  180.00  0.0  0
 FYV  CONST_35  H2   C15  C14  N13  180.00  0.0  0
 FYV  CONST_36  H1   C14  N13  C12  180.00  0.0  0
 FYV  CONST_37  H7   C8   C9   C10    0.00  0.0  0
 FYV  CONST_38  H8   C1   C6   N5   180.00  0.0  0
 FYV  CONST_39  H5   C3   N4   N5   180.00  0.0  0
 FYV  CONST_40  H6   C2   C3   N4   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
 FYV  plan-1  C14  0.020
 FYV  plan-1  C15  0.020
 FYV  plan-1  N13  0.020
 FYV  plan-1  C12  0.020
 FYV  plan-1  C11  0.020
 FYV  plan-1  C10  0.020
 FYV  plan-1  C9   0.020
 FYV  plan-1  H1   0.020
 FYV  plan-1  H2   0.020
 FYV  plan-1  H3   0.020
 FYV  plan-1  H4   0.020
 FYV  plan-2  C10  0.020
 FYV  plan-2  C9   0.020
 FYV  plan-2  N5   0.020
 FYV  plan-2  N4   0.020
 FYV  plan-2  C3   0.020
 FYV  plan-2  C2   0.020
 FYV  plan-2  C8   0.020
 FYV  plan-2  N7   0.020
 FYV  plan-2  C6   0.020
 FYV  plan-2  C1   0.020
 FYV  plan-2  H5   0.020
 FYV  plan-2  H6   0.020
 FYV  plan-2  H7   0.020
 FYV  plan-2  H8   0.020

