# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:19:59 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
#
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
 L5G  L5G  7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline  ligand  46  29  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L5G
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
 L5G  N1    N  N     0  -0.255  -1.6954   0.9689   0.1712
 L5G  N3    N  N     0  -0.339  -2.6388   4.1511  -0.8620
 L5G  C4    C  CR6   0   0.064  -2.2750  -1.2752  -0.2734
 L5G  C5    C  CR16  0  -0.263  -1.0258  -1.7564   0.1230
 L5G  C6    C  CR16  0  -0.242  -0.8317  -3.1107   0.3366
 L5G  C7    C  CR6   0   0.234  -2.4723   0.1691  -0.4981
 L5G  C8    C  CR16  0  -0.277  -3.4582   0.6470  -1.4283
 L5G  C10   C  CR56  0   0.475  -2.7719   2.8444  -0.9113
 L5G  C13   C  CR6   0   0.480   1.5022   1.3268   1.4400
 L5G  C15   C  CR16  0  -0.082   2.2306   0.0187   3.2956
 L5G  C17   C  CR66  0   0.229   2.5986  -0.8294   1.2153
 L5G  C20   C  CR16  0  -0.368   2.3978  -0.6855  -1.5764
 L5G  C21   C  CR16  0  -0.267   1.9359   0.3502  -0.8089
 L5G  C22   C  CH3   0  -0.440   3.3325  -2.8809  -3.0607
 L5G  C19   C  CR6   0   0.400   2.9690  -1.8231  -0.9614
 L5G  C18   C  CR16  0  -0.413   3.0667  -1.8829   0.4119
 L5G  C16   C  CR66  0  -0.078   2.0187   0.3073   0.5962
 L5G  N5    N  N     0  -0.455   2.7021  -0.9541   2.5641
 L5G  C14   C  CR16  0  -0.457   1.6161   1.1834   2.8002
 L5G  O1    O  O2    0  -0.464   0.9395   2.3715   0.8239
 L5G  C11   C  CR5   0   0.417  -1.1810   3.2956   0.4911
 L5G  N2    N  N     0  -0.379  -1.8668   2.2653  -0.0647
 L5G  N4    N  N     0  -0.300  -1.6466   4.4156   0.0060
 L5G  C9    C  CR16  0  -0.263  -3.6161   1.9755  -1.6383
 L5G  C3    C  CR16  0  -0.307  -3.3255  -2.1762  -0.4444
 L5G  C2    C  CR16  0  -0.238  -3.1295  -3.5318  -0.2234
 L5G  C1    C  CR16  0  -0.253  -1.8828  -4.0032   0.1641
 L5G  H5    H  HCR6  0   0.278  -0.2011  -1.0685   0.2460
 L5G  H6    H  HCR6  0   0.258   0.1448  -3.4696   0.6343
 L5G  H8    H  HCR6  0   0.295  -4.0598  -0.0612  -1.9784
 L5G  H15   H  HCR6  0   0.264   2.3261  -0.0923   4.3710
 L5G  H20   H  HCR6  0   0.287   2.3090  -0.6170  -2.6517
 L5G  H21   H  HCR6  0   0.267   1.4909   1.2050  -1.2985
 L5G  H22   H  HCH3  0   0.232   2.2944  -2.8195  -3.3962
 L5G  H22A  H  HCH3  0   0.232   3.9006  -2.0642  -3.5121
 L5G  H22B  H  HCH3  0   0.263   3.7524  -3.8257  -3.3955
 L5G  H18   H  HCR6  0   0.264   3.5006  -2.7508   0.8926
 L5G  H14   H  HCR6  0   0.290   1.2686   1.9318   3.4990
 L5G  H12   H  HCH2  0   0.274  -0.4657   2.5691   2.3479
 L5G  H12A  H  HCH2  0   0.284   0.2791   4.0799   1.8024
 L5G  H9    H  HCR6  0   0.308  -4.3401   2.3728  -2.3352
 L5G  H3    H  HCR6  0   0.263  -4.3097  -1.8292  -0.7310
 L5G  H2    H  HCR6  0   0.265  -3.9545  -4.2195  -0.3528
 L5G  H1    H  HCR6  0   0.265  -1.7298  -5.0616   0.3290
 L5G  C12   C  CH2   0  -0.277  -0.0904   3.1077   1.4744
 L5G  O2    O  O2    0  -0.469   3.4333  -2.8788  -1.6484

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
 L5G  N1   C7    aromatic  1.301  0.020  1.301
 L5G  N1   N2    aromatic  1.329  0.020  1.329
 L5G  N3   C10   aromatic  1.314  0.020  1.314
 L5G  N3   N4    aromatic  1.345  0.020  1.345
 L5G  C4   C5    aromatic  1.396  0.020  1.396
 L5G  C4   C7    single    1.475  0.020  1.475
 L5G  C4   C3    aromatic  1.394  0.020  1.394
 L5G  C5   C6    aromatic  1.385  0.020  1.385
 L5G  C6   C1    aromatic  1.390  0.020  1.390
 L5G  C7   C8    aromatic  1.437  0.020  1.437
 L5G  C8   C9    aromatic  1.354  0.020  1.354
 L5G  C10  N2    aromatic  1.368  0.020  1.368
 L5G  C10  C9    aromatic  1.413  0.020  1.413
 L5G  C13  C16   aromatic  1.421  0.020  1.421
 L5G  C13  C14   aromatic  1.372  0.020  1.372
 L5G  C13  O1    single    1.337  0.020  1.337
 L5G  C15  N5    aromatic  1.305  0.020  1.305
 L5G  C15  C14   aromatic  1.407  0.020  1.407
 L5G  C17  C18   aromatic  1.405  0.020  1.405
 L5G  C17  C16   aromatic  1.418  0.020  1.418
 L5G  C17  N5    aromatic  1.359  0.020  1.359
 L5G  C20  C21   aromatic  1.369  0.020  1.369
 L5G  C20  C19   aromatic  1.414  0.020  1.414
 L5G  C21  C16   aromatic  1.408  0.020  1.408
 L5G  C22  O2    single    1.416  0.020  1.416
 L5G  O2   C19   single    1.342  0.020  1.342
 L5G  C19  C18   aromatic  1.378  0.020  1.378
 L5G  O1   C12   single    1.423  0.020  1.423
 L5G  C12  C11   single    1.480  0.020  1.480
 L5G  C11  N2    aromatic  1.357  0.020  1.357
 L5G  C11  N4    aromatic  1.306  0.020  1.306
 L5G  C3   C2    aromatic  1.387  0.020  1.387
 L5G  C2   C1    aromatic  1.388  0.020  1.388
 L5G  C5   H5    single    0.930  0.020  1.080
 L5G  C6   H6    single    0.930  0.020  1.080
 L5G  C8   H8    single    0.930  0.020  1.080
 L5G  C15  H15   single    0.930  0.020  1.080
 L5G  C20  H20   single    0.930  0.020  1.080
 L5G  C21  H21   single    0.930  0.020  1.080
 L5G  C22  H22   single    0.970  0.020  1.090
 L5G  C22  H22A  single    0.970  0.020  1.090
 L5G  C22  H22B  single    0.970  0.020  1.090
 L5G  C18  H18   single    0.930  0.020  1.080
 L5G  C14  H14   single    0.930  0.020  1.080
 L5G  C12  H12   single    0.970  0.020  1.090
 L5G  C12  H12A  single    0.970  0.020  1.090
 L5G  C9   H9    single    0.930  0.020  1.080
 L5G  C3   H3    single    0.930  0.020  1.080
 L5G  C2   H2    single    0.930  0.020  1.080
 L5G  C1   H1    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
 L5G  N2    N1   C7    115.57  3.000
 L5G  N4    N3   C10   107.13  3.000
 L5G  C3    C4   C7    120.88  3.000
 L5G  C3    C4   C5    119.08  3.000
 L5G  C7    C4   C5    120.03  3.000
 L5G  H5    C5   C6    119.86  3.000
 L5G  H5    C5   C4    119.70  3.000
 L5G  C6    C5   C4    120.42  3.000
 L5G  H6    C6   C1    120.24  3.000
 L5G  H6    C6   C5    119.56  3.000
 L5G  C1    C6   C5    120.19  3.000
 L5G  C8    C7   C4    121.06  3.000
 L5G  C8    C7   N1    122.57  3.000
 L5G  C4    C7   N1    116.36  3.000
 L5G  H8    C8   C9    119.96  3.000
 L5G  H8    C8   C7    119.59  3.000
 L5G  C9    C8   C7    120.44  3.000
 L5G  C9    C10  N2    116.96  3.000
 L5G  C9    C10  N3    133.73  3.000
 L5G  N2    C10  N3    109.31  3.000
 L5G  O1    C13  C14   124.98  3.000
 L5G  O1    C13  C16   116.10  3.000
 L5G  C14   C13  C16   118.92  3.000
 L5G  H15   C15  C14   118.16  3.000
 L5G  H15   C15  N5    116.57  3.000
 L5G  C14   C15  N5    125.27  3.000
 L5G  N5    C17  C16   122.55  3.000
 L5G  N5    C17  C18   118.26  3.000
 L5G  C16   C17  C18   119.18  3.000
 L5G  H20   C20  C19   121.12  3.000
 L5G  H20   C20  C21   118.81  3.000
 L5G  C19   C20  C21   120.07  3.000
 L5G  H21   C21  C16   120.02  3.000
 L5G  H21   C21  C20   118.89  3.000
 L5G  C16   C21  C20   121.09  3.000
 L5G  H22B  C22  H22A  108.76  3.000
 L5G  H22B  C22  H22   108.75  3.000
 L5G  H22A  C22  H22   108.98  3.000
 L5G  H22B  C22  O2    106.33  3.000
 L5G  H22A  C22  O2    111.96  3.000
 L5G  H22   C22  O2    111.95  3.000
 L5G  C18   C19  O2    116.83  3.000
 L5G  C18   C19  C20   119.81  3.000
 L5G  O2    C19  C20   123.36  3.000
 L5G  H18   C18  C19   120.37  3.000
 L5G  H18   C18  C17   118.72  3.000
 L5G  C19   C18  C17   120.90  3.000
 L5G  C21   C16  C17   118.94  3.000
 L5G  C21   C16  C13   123.33  3.000
 L5G  C17   C16  C13   117.68  3.000
 L5G  C17   N5   C15   117.42  3.000
 L5G  H14   C14  C15   119.06  3.000
 L5G  H14   C14  C13   122.79  3.000
 L5G  C15   C14  C13   118.14  3.000
 L5G  C12   O1   C13   119.87  3.000
 L5G  N4    C11  N2    108.59  3.000
 L5G  N4    C11  C12   128.17  3.000
 L5G  N2    C11  C12   123.24  3.000
 L5G  C11   N2   C10   105.45  3.000
 L5G  C11   N2   N1    127.08  3.000
 L5G  C10   N2   N1    127.46  3.000
 L5G  C11   N4   N3    109.52  3.000
 L5G  H9    C9   C10   120.40  3.000
 L5G  H9    C9   C8    122.61  3.000
 L5G  C10   C9   C8    116.99  3.000
 L5G  H3    C3   C2    118.94  3.000
 L5G  H3    C3   C4    120.69  3.000
 L5G  C2    C3   C4    120.36  3.000
 L5G  H2    C2   C1    120.16  3.000
 L5G  H2    C2   C3    119.63  3.000
 L5G  C1    C2   C3    120.21  3.000
 L5G  H1    C1   C2    120.12  3.000
 L5G  H1    C1   C6    120.15  3.000
 L5G  C2    C1   C6    119.73  3.000
 L5G  H12A  C12  H12   108.38  3.000
 L5G  H12A  C12  C11   109.64  3.000
 L5G  H12   C12  C11   109.91  3.000
 L5G  H12A  C12  O1    110.70  3.000
 L5G  H12   C12  O1    111.04  3.000
 L5G  C11   C12  O1    107.16  3.000
 L5G  C19   O2   C22   119.15  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
 L5G  CONST_03  C9   C8   C7   N1      0.00   0.0  0
 L5G  CONST_04  N3   C10  N2   N1    180.00   0.0  0
 L5G  CONST_05  C9   C10  N2   N1      0.00   0.0  0
 L5G  CONST_06  N4   C11  N2   N1    180.00   0.0  0
 L5G  CONST_07  C11  N2   C10  N3      0.00   0.0  0
 L5G  CONST_08  C8   C9   C10  N3    180.00   0.0  0
 L5G  CONST_09  N2   C11  N4   N3      0.00   0.0  0
 L5G  CONST_10  C1   C6   C5   C4      0.00   0.0  0
 L5G  CONST_11  N2   N1   C7   C4    180.00   0.0  0
 L5G  CONST_12  C9   C8   C7   C4    180.00   0.0  0
 L5G  CONST_13  C1   C2   C3   C4      0.00   0.0  0
 L5G  CONST_15  C2   C3   C4   C5      0.00   0.0  0
 L5G  CONST_16  C2   C1   C6   C5      0.00   0.0  0
 L5G  CONST_17  C7   C4   C5   C6    180.00   0.0  0
 L5G  CONST_18  C3   C4   C5   C6      0.00   0.0  0
 L5G  CONST_19  C3   C2   C1   C6      0.00   0.0  0
 L5G  CONST_20  C10  N2   N1   C7      0.00   0.0  0
 L5G  CONST_21  C11  N2   N1   C7    180.00   0.0  0
 L5G  CONST_22  C2   C3   C4   C7    180.00   0.0  0
 L5G  CONST_23  C10  C9   C8   C7      0.00   0.0  0
 L5G  CONST_24  N2   N1   C7   C8      0.00   0.0  0
 L5G  CONST_26  N2   C10  C9   C8      0.00   0.0  0
 L5G  CONST_27  C11  N4   N3   C10     0.00   0.0  0
 L5G  CONST_28  N4   C11  N2   C10     0.00   0.0  0
 L5G  CONST_29  C18  C17  C16  C13   180.00   0.0  0
 L5G  CONST_30  N5   C17  C16  C13     0.00   0.0  0
 L5G  CONST_31  C20  C21  C16  C13   180.00   0.0  0
 L5G  CONST_32  N5   C15  C14  C13     0.00   0.0  0
 L5G  CONST_33  C18  C17  N5   C15   180.00   0.0  0
 L5G  CONST_34  C16  C17  N5   C15     0.00   0.0  0
 L5G  CONST_35  C16  C13  C14  C15     0.00   0.0  0
 L5G  CONST_36  C20  C19  C18  C17     0.00   0.0  0
 L5G  CONST_37  C14  C13  C16  C17     0.00   0.0  0
 L5G  CONST_38  C20  C21  C16  C17     0.00   0.0  0
 L5G  CONST_39  C14  C15  N5   C17     0.00   0.0  0
 L5G  CONST_40  C18  C19  C20  C21     0.00   0.0  0
 L5G  CONST_41  C14  C13  C16  C21   180.00   0.0  0
 L5G  CONST_42  C18  C17  C16  C21     0.00   0.0  0
 L5G  CONST_43  N5   C17  C16  C21   180.00   0.0  0
 L5G  CONST_44  C16  C21  C20  C19     0.00   0.0  0
 L5G  CONST_45  C16  C17  C18  C19     0.00   0.0  0
 L5G  CONST_46  N5   C17  C18  C19   180.00   0.0  0
 L5G  CONST_47  C9   C10  N2   C11   180.00   0.0  0
 L5G  CONST_48  N4   N3   C10  N2      0.00   0.0  0
 L5G  CONST_49  C9   C10  N3   N4    180.00   0.0  0
 L5G  CONST_50  C12  C11  N2   N1      0.00   0.0  0
 L5G  CONST_51  C12  C11  N4   N3    180.00   0.0  0
 L5G  CONST_52  C12  C11  N2   C10   180.00   0.0  0
 L5G  CONST_53  O1   C13  C14  C15   180.00   0.0  0
 L5G  CONST_54  O2   C19  C18  C17   180.00   0.0  0
 L5G  CONST_55  O1   C13  C16  C17   180.00   0.0  0
 L5G  CONST_56  O2   C19  C20  C21   180.00   0.0  0
 L5G  CONST_57  O1   C13  C16  C21     0.00   0.0  0
 L5G  CONST_58  H8   C8   C7   N1    180.00   0.0  0
 L5G  CONST_59  H9   C9   C10  N3      0.00   0.0  0
 L5G  CONST_60  H6   C6   C5   C4    180.00   0.0  0
 L5G  CONST_61  H2   C2   C3   C4    180.00   0.0  0
 L5G  CONST_62  H3   C3   C4   C5    180.00   0.0  0
 L5G  CONST_63  H1   C1   C6   C5    180.00   0.0  0
 L5G  CONST_64  H5   C5   C4   C7      0.00   0.0  0
 L5G  CONST_65  H21  C21  C16  C13     0.00   0.0  0
 L5G  CONST_66  H15  C15  C14  C13   180.00   0.0  0
 L5G  CONST_67  H18  C18  C19  C20   180.00   0.0  0
 L5G  CONST_68  H20  C20  C19  C18   180.00   0.0  0
 L5G  CONST_69  H14  C14  C13  C16   180.00   0.0  0
 L5G  Var_01    C11  C12  O1   C13  -133.31  30.0  3
 L5G  Var_02    C18  C19  O2   C22   178.73  30.0  2
 L5G  Var_03    N2   C11  C12  O1     61.93  30.0  2
 L5G  Var_04    H22  C22  O2   C19   -60.60  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
 L5G  plan-1  C4   0.020
 L5G  plan-1  C5   0.020
 L5G  plan-1  C6   0.020
 L5G  plan-1  C7   0.020
 L5G  plan-1  C3   0.020
 L5G  plan-1  C2   0.020
 L5G  plan-1  C1   0.020
 L5G  plan-1  H5   0.020
 L5G  plan-1  H6   0.020
 L5G  plan-1  H3   0.020
 L5G  plan-1  H2   0.020
 L5G  plan-1  H1   0.020
 L5G  plan-2  N1   0.020
 L5G  plan-2  N3   0.020
 L5G  plan-2  C4   0.020
 L5G  plan-2  C7   0.020
 L5G  plan-2  C8   0.020
 L5G  plan-2  C10  0.020
 L5G  plan-2  C11  0.020
 L5G  plan-2  N2   0.020
 L5G  plan-2  N4   0.020
 L5G  plan-2  C9   0.020
 L5G  plan-2  H8   0.020
 L5G  plan-2  H9   0.020
 L5G  plan-2  C12  0.020
 L5G  plan-3  C13  0.020
 L5G  plan-3  C15  0.020
 L5G  plan-3  C17  0.020
 L5G  plan-3  C20  0.020
 L5G  plan-3  C21  0.020
 L5G  plan-3  C19  0.020
 L5G  plan-3  C18  0.020
 L5G  plan-3  C16  0.020
 L5G  plan-3  N5   0.020
 L5G  plan-3  C14  0.020
 L5G  plan-3  O1   0.020
 L5G  plan-3  H15  0.020
 L5G  plan-3  H20  0.020
 L5G  plan-3  H21  0.020
 L5G  plan-3  H18  0.020
 L5G  plan-3  H14  0.020
 L5G  plan-3  O2   0.020

