# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:58:12 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-propan-2-ylimidazo[2,1-f]pyridazin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cn2nc(O)ccc2n1
#
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
 428  428  2-propan-2-ylimidazo[2,1-f]pyridazin-6-ol  ligand  24  13  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_428
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
 428  CAA   C  CR56  0   0.500   0.3792  -0.9175  -0.0234
 428  NAB   N  N     0  -0.352   0.5230   0.4433  -0.1499
 428  NAC   N  N     0  -0.473  -0.8961  -1.2574  -0.0494
 428  CAD   C  CR16  0  -0.289   1.5591  -1.6781   0.1023
 428  CAE   C  CR15  0  -0.111  -0.7216   0.9764  -0.2609
 428  NAF   N  N     0  -0.304   1.6768   1.1158  -0.1650
 428  CAG   C  CR5   0   0.159  -1.5840  -0.0989  -0.1951
 428  CAH   C  CR16  0  -0.314   2.7501  -1.0277   0.0926
 428  CAI   C  CR6   0   0.463   2.7457   0.3919  -0.0469
 428  CAJ   C  CH1   0  -0.325  -3.0809  -0.0796  -0.2368
 428  OAK   O  OH1   0  -0.611   3.9284   1.0007  -0.0538
 428  CAL   C  CH3   0  -0.647  -3.6561  -0.5083   1.1147
 428  CAM   C  CH3   0  -0.669  -3.6232   1.2809  -0.6582
 428  HAD   H  HCR6  0   0.295   1.4945  -2.7521   0.2042
 428  HAE   H  HCR5  0   0.296  -0.8796   2.0352  -0.3738
 428  HOAK  H  HOH1  0   0.479   3.8068   1.9555  -0.1472
 428  HAH   H  HCR6  0   0.293   3.6892  -1.5537   0.1887
 428  HAJ   H  HCH1  0   0.241  -3.3933  -0.8189  -0.9826
 428  H1AL  H  HCH3  0   0.219  -3.3971   0.2144   1.8914
 428  H2AL  H  HCH3  0   0.229  -4.7441  -0.5743   1.0674
 428  H3AL  H  HCH3  0   0.231  -3.2733  -1.4825   1.4175
 428  H1AM  H  HCH3  0   0.238  -4.7103   1.2507  -0.7329
 428  H2AM  H  HCH3  0   0.221  -3.3677   2.0537   0.0703
 428  H3AM  H  HCH3  0   0.233  -3.2322   1.5889  -1.6288

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
 428  CAH  CAD   aromatic  1.357  0.020  1.357
 428  CAH  CAI   aromatic  1.426  0.020  1.426
 428  CAD  CAA   aromatic  1.409  0.020  1.409
 428  OAK  CAI   single    1.330  0.020  1.330
 428  CAI  NAF   aromatic  1.296  0.020  1.296
 428  CAA  NAC   aromatic  1.320  0.020  1.320
 428  CAA  NAB   aromatic  1.374  0.020  1.374
 428  NAC  CAG   aromatic  1.355  0.020  1.355
 428  CAM  CAJ   single    1.524  0.020  1.524
 428  NAF  NAB   aromatic  1.336  0.020  1.336
 428  NAB  CAE   aromatic  1.359  0.020  1.359
 428  CAG  CAE   aromatic  1.380  0.020  1.380
 428  CAG  CAJ   single    1.498  0.020  1.498
 428  CAJ  CAL   single    1.530  0.020  1.530
 428  CAD  HAD   single    0.930  0.020  1.080
 428  CAE  HAE   single    0.930  0.020  1.080
 428  OAK  HOAK  single    0.850  0.020  0.980
 428  CAH  HAH   single    0.930  0.020  1.080
 428  CAJ  HAJ   single    0.970  0.020  1.090
 428  CAL  H1AL  single    0.970  0.020  1.090
 428  CAL  H2AL  single    0.970  0.020  1.090
 428  CAL  H3AL  single    0.970  0.020  1.090
 428  CAM  H1AM  single    0.970  0.020  1.090
 428  CAM  H2AM  single    0.970  0.020  1.090
 428  CAM  H3AM  single    0.970  0.020  1.090

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
 428  CAD   CAA  NAC   132.18  3.000
 428  NAC   CAA  NAB   110.75  3.000
 428  CAD   CAA  NAB   117.07  3.000
 428  NAF   NAB  CAE   126.37  3.000
 428  CAE   NAB  CAA   107.47  3.000
 428  NAF   NAB  CAA   126.16  3.000
 428  CAG   NAC  CAA   105.80  3.000
 428  HAD   CAD  CAH   121.96  3.000
 428  HAD   CAD  CAA   119.65  3.000
 428  CAH   CAD  CAA   118.39  3.000
 428  HAE   CAE  CAG   132.82  3.000
 428  HAE   CAE  NAB   121.94  3.000
 428  CAG   CAE  NAB   105.24  3.000
 428  CAI   NAF  NAB   115.48  3.000
 428  CAJ   CAG  CAE   127.83  3.000
 428  CAJ   CAG  NAC   121.42  3.000
 428  CAE   CAG  NAC   110.74  3.000
 428  HAH   CAH  CAI   119.72  3.000
 428  HAH   CAH  CAD   121.92  3.000
 428  CAI   CAH  CAD   118.35  3.000
 428  OAK   CAI  CAH   116.95  3.000
 428  OAK   CAI  NAF   118.49  3.000
 428  CAH   CAI  NAF   124.56  3.000
 428  HAJ   CAJ  CAM   108.23  3.000
 428  HAJ   CAJ  CAL   107.76  3.000
 428  CAM   CAJ  CAL   111.13  3.000
 428  HAJ   CAJ  CAG   107.17  3.000
 428  CAL   CAJ  CAG   110.34  3.000
 428  CAM   CAJ  CAG   112.02  3.000
 428  HOAK  OAK  CAI   109.91  3.000
 428  H3AL  CAL  H2AL  107.95  3.000
 428  H3AL  CAL  H1AL  108.10  3.000
 428  H2AL  CAL  H1AL  107.90  3.000
 428  H3AL  CAL  CAJ   111.34  3.000
 428  H2AL  CAL  CAJ   110.70  3.000
 428  H1AL  CAL  CAJ   110.71  3.000
 428  H3AM  CAM  H2AM  108.05  3.000
 428  H3AM  CAM  H1AM  107.71  3.000
 428  H2AM  CAM  H1AM  107.37  3.000
 428  H3AM  CAM  CAJ   111.75  3.000
 428  H2AM  CAM  CAJ   111.34  3.000
 428  H1AM  CAM  CAJ   110.44  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
 428  CONST_01  CAI   CAH  CAD  CAA     0.00   0.0  0
 428  CONST_02  CAE   CAG  NAC  CAA     0.00   0.0  0
 428  CONST_03  CAI   NAF  NAB  CAA     0.00   0.0  0
 428  CONST_04  CAG   CAE  NAB  CAA     0.00   0.0  0
 428  CONST_05  CAH   CAD  CAA  NAB     0.00   0.0  0
 428  CONST_06  CAG   NAC  CAA  NAB     0.00   0.0  0
 428  CONST_07  CAH   CAI  NAF  NAB     0.00   0.0  0
 428  CONST_08  NAC   CAG  CAE  NAB     0.00   0.0  0
 428  CONST_09  CAH   CAD  CAA  NAC   180.00   0.0  0
 428  CONST_10  NAF   NAB  CAA  NAC   180.00   0.0  0
 428  CONST_11  CAE   NAB  CAA  NAC     0.00   0.0  0
 428  CONST_12  NAF   CAI  CAH  CAD     0.00   0.0  0
 428  CONST_13  CAG   NAC  CAA  CAD   180.00   0.0  0
 428  CONST_14  NAF   NAB  CAA  CAD     0.00   0.0  0
 428  CONST_15  CAE   NAB  CAA  CAD   180.00   0.0  0
 428  CONST_16  CAI   NAF  NAB  CAE   180.00   0.0  0
 428  CONST_17  CAG   CAE  NAB  NAF   180.00   0.0  0
 428  CONST_18  CAJ   CAG  NAC  CAA   180.00   0.0  0
 428  CONST_19  OAK   CAI  NAF  NAB   180.00   0.0  0
 428  CONST_20  CAJ   CAG  CAE  NAB   180.00   0.0  0
 428  CONST_21  OAK   CAI  CAH  CAD   180.00   0.0  0
 428  CONST_22  HAH   CAH  CAD  CAA   180.00   0.0  0
 428  CONST_23  HAE   CAE  NAB  CAA   180.00   0.0  0
 428  CONST_24  HAD   CAD  CAA  NAB   180.00   0.0  0
 428  Var_01    CAM   CAJ  CAG  NAC  -169.58  30.0  2
 428  Var_02    H1AM  CAM  CAJ  CAG   176.90  30.0  3
 428  Var_03    H1AL  CAL  CAJ  CAG    64.96  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
 428  plan-1  CAA  0.020
 428  plan-1  NAB  0.020
 428  plan-1  NAC  0.020
 428  plan-1  CAD  0.020
 428  plan-1  CAE  0.020
 428  plan-1  NAF  0.020
 428  plan-1  CAG  0.020
 428  plan-1  CAH  0.020
 428  plan-1  CAI  0.020
 428  plan-1  CAJ  0.020
 428  plan-1  OAK  0.020
 428  plan-1  HAD  0.020
 428  plan-1  HAE  0.020
 428  plan-1  HAH  0.020

