# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:32:58 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3
#
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
 QMV  QMV  6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile  ligand  39  27  .  2022-07-22  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_QMV
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
 QMV  C13  C   CR6   0   0.600  -4.0358  -0.1572  -0.8197
 QMV  C18  C   CR15  0   0.107   1.2282  -3.5332  -0.7343
 QMV  C16  C   CR16  0  -0.271  -1.9229  -0.3687   0.2902
 QMV  C15  C   CR6   0  -0.212  -3.1690   0.2243   0.1909
 QMV  C20  C   CH2   0  -0.367   3.3202  -2.4493   0.0470
 QMV  C21  C   CH2   0  -0.147   3.6368  -3.1504   1.3599
 QMV  C23  C   CR16  0  -0.250   1.9782   0.1495   1.5557
 QMV  C24  C   CR16  0  -0.280   2.2383   1.4290   1.9382
 QMV  C11  C   CR16  0  -0.274  -2.4216  -1.7142  -1.6328
 QMV  C12  C   CR16  0  -0.405  -3.6732  -1.1285  -1.7297
 QMV  C27  C   CR15  0  -0.153   1.3443   4.2584   0.0534
 QMV  CL1  CL  CL    0  -0.091  -3.6651   1.4226   1.3252
 QMV  N2   N   NS    0  -0.235  -0.3213   3.2617  -3.0104
 QMV  C4   C   CR5   0   0.258   0.8837   3.2352  -0.7563
 QMV  N5   N   N     0  -0.402   1.2032   2.0834  -0.0867
 QMV  N6   N   N     0  -0.209   0.9624   0.8546  -0.5012
 QMV  C7   C   CR6   0   0.115   1.3320  -0.0993   0.3113
 QMV  C8   C   CR5   0   0.297   0.9884  -1.4521  -0.1231
 QMV  C9   C   CR5   0   0.112  -0.2113  -1.9739  -0.5557
 QMV  C10  C   CR6   0   0.028  -1.5270  -1.3358  -0.6320
 QMV  F14  F   F     0  -0.293  -5.2362   0.4196  -0.9007
 QMV  N17  N   N     0  -0.448  -0.0358  -3.2706  -0.9339
 QMV  N19  N   NR5   0  -0.460   1.8977  -2.4740  -0.2391
 QMV  O22  O   OH1   0  -0.662   5.0218  -3.0337   1.5590
 QMV  C25  C   CR56  0   0.548   1.8295   2.4598   1.0765
 QMV  N26  N   N     0  -0.444   1.9175   3.7791   1.1646
 QMV  H35  H   HCR5  0   0.297   1.7179  -4.4736  -0.9396
 QMV  H34  H   HCR6  0   0.276  -1.2775  -0.0843   1.1098
 QMV  H31  H   HCH2  0   0.280   3.6537  -1.4121   0.0765
 QMV  H30  H   HCH2  0   0.293   3.8451  -2.9335  -0.7765
 QMV  H28  H   HCH2  0   0.211   3.0616  -2.6892   2.1731
 QMV  H29  H   HCH2  0   0.216   3.3149  -4.1969   1.2970
 QMV  H37  H   HCR6  0   0.304   2.2332  -0.6778   2.2025
 QMV  H38  H   HCR6  0   0.312   2.7214   1.6687   2.8744
 QMV  H32  H   HCR6  0   0.268  -2.1363  -2.4704  -2.3513
 QMV  H33  H   HCR6  0   0.292  -4.3638  -1.4211  -2.5098
 QMV  H39  H   HCR5  0   0.298   1.2683   5.3155  -0.1502
 QMV  H36  H   HOH1  0   0.463   5.2537  -3.5052   2.3640
 QMV  C3   C   CSP   0   0.029   0.2229   3.2402  -1.9939

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
 QMV  N26  C27  aromatic  1.339  0.020  1.339
 QMV  N26  C25  aromatic  1.325  0.020  1.325
 QMV  C27  C4   aromatic  1.384  0.020  1.384
 QMV  C25  C24  aromatic  1.404  0.020  1.404
 QMV  C25  N5   aromatic  1.374  0.020  1.374
 QMV  C24  C23  aromatic  1.361  0.020  1.361
 QMV  C4   N5   aromatic  1.370  0.020  1.370
 QMV  C4   C3   single    1.403  0.020  1.403
 QMV  F14  C13  single    1.334  0.020  1.334
 QMV  N5   N6   aromatic  1.319  0.020  1.319
 QMV  C12  C13  aromatic  1.380  0.020  1.380
 QMV  C12  C11  aromatic  1.385  0.020  1.385
 QMV  C23  C7   aromatic  1.424  0.020  1.424
 QMV  C3   N2   triple    1.153  0.020  1.153
 QMV  C13  C15  aromatic  1.385  0.020  1.385
 QMV  C11  C10  aromatic  1.395  0.020  1.395
 QMV  N6   C7   aromatic  1.306  0.020  1.306
 QMV  C7   C8   single    1.462  0.020  1.462
 QMV  C15  CL1  single    1.723  0.020  1.723
 QMV  C15  C16  aromatic  1.384  0.020  1.384
 QMV  C10  C16  aromatic  1.394  0.020  1.394
 QMV  C10  C9   single    1.464  0.020  1.464
 QMV  C8   C9   aromatic  1.378  0.020  1.378
 QMV  C8   N19  aromatic  1.373  0.020  1.373
 QMV  C9   N17  aromatic  1.362  0.020  1.362
 QMV  N19  C20  single    1.451  0.020  1.451
 QMV  N19  C18  aromatic  1.347  0.020  1.347
 QMV  C21  C20  single    1.522  0.020  1.522
 QMV  C21  O22  single    1.404  0.020  1.404
 QMV  N17  C18  aromatic  1.306  0.020  1.306
 QMV  C18  H35  single    0.930  0.020  1.080
 QMV  C16  H34  single    0.930  0.020  1.080
 QMV  C20  H31  single    0.970  0.020  1.090
 QMV  C20  H30  single    0.970  0.020  1.090
 QMV  C21  H28  single    0.970  0.020  1.090
 QMV  C21  H29  single    0.970  0.020  1.090
 QMV  C23  H37  single    0.930  0.020  1.080
 QMV  C24  H38  single    0.930  0.020  1.080
 QMV  C11  H32  single    0.930  0.020  1.080
 QMV  C12  H33  single    0.930  0.020  1.080
 QMV  C27  H39  single    0.930  0.020  1.080
 QMV  O22  H36  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
 QMV  F14  C13  C12  120.05  3.000
 QMV  C12  C13  C15  120.72  3.000
 QMV  F14  C13  C15  119.23  3.000
 QMV  H35  C18  N19  121.95  3.000
 QMV  H35  C18  N17  125.78  3.000
 QMV  N19  C18  N17  112.27  3.000
 QMV  H34  C16  C10  120.96  3.000
 QMV  H34  C16  C15  118.64  3.000
 QMV  C10  C16  C15  120.38  3.000
 QMV  CL1  C15  C16  120.68  3.000
 QMV  C16  C15  C13  119.87  3.000
 QMV  CL1  C15  C13  119.45  3.000
 QMV  H30  C20  H31  107.21  3.000
 QMV  H30  C20  N19  108.39  3.000
 QMV  H31  C20  N19  108.75  3.000
 QMV  H30  C20  C21  110.30  3.000
 QMV  H31  C20  C21  110.57  3.000
 QMV  N19  C20  C21  111.48  3.000
 QMV  H29  C21  H28  106.84  3.000
 QMV  H29  C21  O22  112.15  3.000
 QMV  H28  C21  O22  112.15  3.000
 QMV  H29  C21  C20  109.21  3.000
 QMV  H28  C21  C20  109.67  3.000
 QMV  O22  C21  C20  106.81  3.000
 QMV  H37  C23  C7   119.76  3.000
 QMV  H37  C23  C24  120.44  3.000
 QMV  C7   C23  C24  119.78  3.000
 QMV  H38  C24  C25  119.93  3.000
 QMV  H38  C24  C23  122.52  3.000
 QMV  C25  C24  C23  117.53  3.000
 QMV  H32  C11  C10  119.82  3.000
 QMV  H32  C11  C12  119.18  3.000
 QMV  C10  C11  C12  121.00  3.000
 QMV  H33  C12  C11  120.84  3.000
 QMV  H33  C12  C13  119.88  3.000
 QMV  C11  C12  C13  119.28  3.000
 QMV  H39  C27  N26  122.50  3.000
 QMV  H39  C27  C4   126.19  3.000
 QMV  N26  C27  C4   111.31  3.000
 QMV  N5   C4   C3   122.96  3.000
 QMV  C3   C4   C27  132.09  3.000
 QMV  N5   C4   C27  104.95  3.000
 QMV  C25  N5   N6   127.20  3.000
 QMV  N6   N5   C4   125.94  3.000
 QMV  C25  N5   C4   106.85  3.000
 QMV  C7   N6   N5   115.66  3.000
 QMV  C8   C7   N6   115.11  3.000
 QMV  C8   C7   C23  121.87  3.000
 QMV  N6   C7   C23  122.97  3.000
 QMV  N19  C8   C9   105.57  3.000
 QMV  N19  C8   C7   123.93  3.000
 QMV  C9   C8   C7   130.42  3.000
 QMV  N17  C9   C10  121.08  3.000
 QMV  N17  C9   C8   109.60  3.000
 QMV  C10  C9   C8   129.32  3.000
 QMV  C9   C10  C11  119.70  3.000
 QMV  C9   C10  C16  121.54  3.000
 QMV  C11  C10  C16  118.74  3.000
 QMV  C9   N17  C18  105.88  3.000
 QMV  C8   N19  C20  128.31  3.000
 QMV  C20  N19  C18  124.96  3.000
 QMV  C8   N19  C18  106.68  3.000
 QMV  H36  O22  C21  108.41  3.000
 QMV  N26  C25  N5   111.06  3.000
 QMV  N5   C25  C24  116.82  3.000
 QMV  N26  C25  C24  132.12  3.000
 QMV  C25  N26  C27  105.83  3.000
 QMV  C4   C3   N2   180.00  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
 QMV  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 QMV  CONST_02  C10  C16  C15  C13     0.00   0.0  0
 QMV  CONST_03  C7   C8   N19  C18   180.00   0.0  0
 QMV  CONST_04  C9   C8   N19  C18     0.00   0.0  0
 QMV  CONST_05  C10  C9   N17  C18   180.00   0.0  0
 QMV  CONST_06  C8   C9   N17  C18     0.00   0.0  0
 QMV  CONST_07  C12  C13  C15  C16     0.00   0.0  0
 QMV  CONST_08  C12  C11  C10  C16     0.00   0.0  0
 QMV  CONST_11  C11  C12  C13  C15     0.00   0.0  0
 QMV  CONST_12  C11  C10  C16  C15     0.00   0.0  0
 QMV  CONST_13  C9   C10  C16  C15   180.00   0.0  0
 QMV  CONST_14  N26  C25  C24  C23   180.00   0.0  0
 QMV  CONST_15  N5   C25  C24  C23     0.00   0.0  0
 QMV  CONST_16  N5   N6   C7   C23     0.00   0.0  0
 QMV  CONST_19  C27  N26  C25  C24   180.00   0.0  0
 QMV  CONST_20  C4   N5   C25  C24   180.00   0.0  0
 QMV  CONST_21  N6   N5   C25  C24     0.00   0.0  0
 QMV  CONST_22  N6   C7   C23  C24     0.00   0.0  0
 QMV  CONST_23  C8   C7   C23  C24   180.00   0.0  0
 QMV  CONST_26  C9   C10  C11  C12   180.00   0.0  0
 QMV  CONST_27  N5   C25  N26  C27     0.00   0.0  0
 QMV  CONST_28  C25  N5   C4   C27     0.00   0.0  0
 QMV  CONST_29  N6   N5   C4   C27   180.00   0.0  0
 QMV  CONST_30  C25  N26  C27  C4      0.00   0.0  0
 QMV  CONST_31  N26  C25  N5   C4      0.00   0.0  0
 QMV  CONST_32  C7   N6   N5   C4    180.00   0.0  0
 QMV  CONST_33  N26  C27  C4   N5      0.00   0.0  0
 QMV  CONST_34  C8   C7   N6   N5    180.00   0.0  0
 QMV  CONST_35  N26  C25  N5   N6    180.00   0.0  0
 QMV  CONST_38  C25  C24  C23  C7      0.00   0.0  0
 QMV  CONST_39  C25  N5   N6   C7      0.00   0.0  0
 QMV  CONST_40  C10  C9   C8   C7      0.00   0.0  0
 QMV  CONST_41  N17  C9   C8   C7    180.00   0.0  0
 QMV  CONST_42  N17  C18  N19  C8      0.00   0.0  0
 QMV  CONST_43  N19  C18  N17  C9      0.00   0.0  0
 QMV  CONST_44  N19  C8   C9   C10   180.00   0.0  0
 QMV  CONST_45  N19  C8   C9   N17     0.00   0.0  0
 QMV  CONST_46  F14  C13  C15  C16   180.00   0.0  0
 QMV  CONST_47  C7   C8   N19  C20     0.00   0.0  0
 QMV  CONST_48  C9   C8   N19  C20   180.00   0.0  0
 QMV  CONST_49  N17  C18  N19  C20   180.00   0.0  0
 QMV  CONST_50  F14  C13  C12  C11   180.00   0.0  0
 QMV  CONST_51  CL1  C15  C13  C12   180.00   0.0  0
 QMV  CONST_52  C10  C16  C15  CL1   180.00   0.0  0
 QMV  CONST_53  N26  C27  C4   C3    180.00   0.0  0
 QMV  CONST_54  C25  N5   C4   C3    180.00   0.0  0
 QMV  CONST_55  N6   N5   C4   C3      0.00   0.0  0
 QMV  CONST_56  H32  C11  C12  C13   180.00   0.0  0
 QMV  CONST_57  H34  C16  C15  C13   180.00   0.0  0
 QMV  CONST_58  H33  C12  C13  C15   180.00   0.0  0
 QMV  CONST_59  H38  C24  C25  N5    180.00   0.0  0
 QMV  CONST_60  H39  C27  C4   N5    180.00   0.0  0
 QMV  CONST_61  H37  C23  C7   N6    180.00   0.0  0
 QMV  CONST_62  H35  C18  N19  C8    180.00   0.0  0
 QMV  Var_01    C21  C20  N19  C18   -78.54  30.0  2
 QMV  Var_02    O22  C21  C20  N19  -178.24  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
 QMV  plan-1  C18  0.020
 QMV  plan-1  C20  0.020
 QMV  plan-1  C7   0.020
 QMV  plan-1  C8   0.020
 QMV  plan-1  C9   0.020
 QMV  plan-1  C10  0.020
 QMV  plan-1  N17  0.020
 QMV  plan-1  N19  0.020
 QMV  plan-1  H35  0.020
 QMV  plan-2  C13  0.020
 QMV  plan-2  C16  0.020
 QMV  plan-2  C15  0.020
 QMV  plan-2  C11  0.020
 QMV  plan-2  C12  0.020
 QMV  plan-2  CL1  0.020
 QMV  plan-2  C9   0.020
 QMV  plan-2  C10  0.020
 QMV  plan-2  F14  0.020
 QMV  plan-2  H34  0.020
 QMV  plan-2  H32  0.020
 QMV  plan-2  H33  0.020
 QMV  plan-3  C23  0.020
 QMV  plan-3  C24  0.020
 QMV  plan-3  C27  0.020
 QMV  plan-3  N2   0.020
 QMV  plan-3  C4   0.020
 QMV  plan-3  N5   0.020
 QMV  plan-3  N6   0.020
 QMV  plan-3  C7   0.020
 QMV  plan-3  C8   0.020
 QMV  plan-3  C25  0.020
 QMV  plan-3  N26  0.020
 QMV  plan-3  H37  0.020
 QMV  plan-3  H38  0.020
 QMV  plan-3  H39  0.020
 QMV  plan-3  C3   0.020

