# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 15:30:40 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1
#
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
 LKG  LKG  4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol  ligand  37  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LKG
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
 LKG  N1    N  N     0  -0.383  -0.0443  -1.8002  -0.4438
 LKG  N3    N  N     0  -0.342   0.6113  -3.8309   0.0369
 LKG  C4    C  CR6   0   0.067  -2.7165   0.5083   0.0809
 LKG  C5    C  CR16  0  -0.270  -2.5934   1.3774  -1.0051
 LKG  C6    C  CR16  0  -0.240  -3.3513   2.5349  -1.0659
 LKG  C7    C  CR6   0   0.236  -1.8961  -0.7160   0.1470
 LKG  C8    C  CR16  0  -0.281  -2.3398  -1.8710   0.8793
 LKG  C10   C  CR56  0   0.463  -0.3529  -2.9609   0.2173
 LKG  C13   C  CR6   0   0.101   2.4411   0.1034  -0.9299
 LKG  C15   C  CR16  0  -0.325   4.0485   0.8634   0.7143
 LKG  C17   C  CR16  0  -0.375   2.3310   2.3585  -0.0586
 LKG  C14   C  CR16  0  -0.272   3.5487  -0.1246  -0.1167
 LKG  C16   C  CR6   0   0.342   3.4361   2.1155   0.7516
 LKG  O1    O  OH1   0  -0.633   3.9507   3.0451   1.5822
 LKG  C18   C  CR16  0  -0.282   1.8432   1.3562  -0.8858
 LKG  C11   C  CR5   0   0.442   1.1615  -2.0184  -1.0278
 LKG  N2    N  N     0  -0.252  -0.7706  -0.6895  -0.5022
 LKG  N4    N  N     0  -0.311   1.5427  -3.2348  -0.7354
 LKG  C9    C  CR16  0  -0.263  -1.5800  -2.9911   0.9174
 LKG  C3    C  CR16  0  -0.309  -3.6084   0.8269   1.1042
 LKG  C2    C  CR16  0  -0.238  -4.3619   1.9904   1.0438
 LKG  C1    C  CR16  0  -0.254  -4.2380   2.8457  -0.0417
 LKG  H5    H  HCR6  0   0.259  -1.9090   1.1400  -1.8087
 LKG  H6    H  HCR6  0   0.264  -3.2534   3.1955  -1.9173
 LKG  H8    H  HCR6  0   0.292  -3.2956  -1.8505   1.3812
 LKG  H15   H  HCR6  0   0.263   4.9132   0.6689   1.3365
 LKG  H17   H  HCR6  0   0.269   1.8461   3.3284  -0.0475
 LKG  H14   H  HCR6  0   0.252   4.0344  -1.0937  -0.1281
 LKG  HO1   H  HOH1  0   0.474   3.4377   3.8592   1.5336
 LKG  H18   H  HCR6  0   0.251   0.9754   1.5584  -1.5011
 LKG  H12   H  HCH2  0   0.287   1.2467  -0.5784  -2.5795
 LKG  H12A  H  HCH2  0   0.291   2.7135  -1.5086  -2.3289
 LKG  H9    H  HCR6  0   0.305  -1.8851  -3.8821   1.4473
 LKG  H3    H  HCR6  0   0.263  -3.7072   0.1836   1.9688
 LKG  H2    H  HCR6  0   0.265  -5.0437   2.2275   1.8497
 LKG  H1    H  HCR6  0   0.265  -4.8292   3.7506  -0.0906
 LKG  C12   C  CH2   0  -0.620   1.9004  -0.9976  -1.8118

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
 LKG  N1   C10   aromatic  1.371  0.020  1.371
 LKG  N1   C11   aromatic  1.357  0.020  1.357
 LKG  N1   N2    aromatic  1.328  0.020  1.328
 LKG  N3   C10   aromatic  1.311  0.020  1.311
 LKG  N3   N4    aromatic  1.349  0.020  1.349
 LKG  C4   C5    aromatic  1.396  0.020  1.396
 LKG  C4   C7    single    1.475  0.020  1.475
 LKG  C4   C3    aromatic  1.394  0.020  1.394
 LKG  C5   C6    aromatic  1.385  0.020  1.385
 LKG  C6   C1    aromatic  1.390  0.020  1.390
 LKG  C7   C8    aromatic  1.438  0.020  1.438
 LKG  C7   N2    aromatic  1.300  0.020  1.300
 LKG  C8   C9    aromatic  1.354  0.020  1.354
 LKG  C10  C9    aromatic  1.413  0.020  1.413
 LKG  C13  C14   aromatic  1.393  0.020  1.393
 LKG  C13  C18   aromatic  1.389  0.020  1.389
 LKG  C13  C12   single    1.511  0.020  1.511
 LKG  C15  C14   aromatic  1.384  0.020  1.384
 LKG  C15  C16   aromatic  1.394  0.020  1.394
 LKG  C17  C16   aromatic  1.392  0.020  1.392
 LKG  C17  C18   aromatic  1.388  0.020  1.388
 LKG  C16  O1    single    1.349  0.020  1.349
 LKG  C12  C11   single    1.484  0.020  1.484
 LKG  C11  N4    aromatic  1.308  0.020  1.308
 LKG  C3   C2    aromatic  1.387  0.020  1.387
 LKG  C2   C1    aromatic  1.387  0.020  1.387
 LKG  C5   H5    single    0.930  0.020  1.080
 LKG  C6   H6    single    0.930  0.020  1.080
 LKG  C8   H8    single    0.930  0.020  1.080
 LKG  C15  H15   single    0.930  0.020  1.080
 LKG  C17  H17   single    0.930  0.020  1.080
 LKG  C14  H14   single    0.930  0.020  1.080
 LKG  O1   HO1   single    0.850  0.020  0.980
 LKG  C18  H18   single    0.930  0.020  1.080
 LKG  C12  H12   single    0.970  0.020  1.090
 LKG  C12  H12A  single    0.970  0.020  1.090
 LKG  C9   H9    single    0.930  0.020  1.080
 LKG  C3   H3    single    0.930  0.020  1.080
 LKG  C2   H2    single    0.930  0.020  1.080
 LKG  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
 LKG  N2    N1   C11  126.96  3.000
 LKG  N2    N1   C10  127.30  3.000
 LKG  C11   N1   C10  105.74  3.000
 LKG  N4    N3   C10  107.06  3.000
 LKG  C3    C4   C7   120.83  3.000
 LKG  C3    C4   C5   119.01  3.000
 LKG  C7    C4   C5   120.16  3.000
 LKG  H5    C5   C6   119.80  3.000
 LKG  H5    C5   C4   119.79  3.000
 LKG  C6    C5   C4   120.41  3.000
 LKG  H6    C6   C1   120.07  3.000
 LKG  H6    C6   C5   119.70  3.000
 LKG  C1    C6   C5   120.24  3.000
 LKG  N2    C7   C8   122.55  3.000
 LKG  N2    C7   C4   116.25  3.000
 LKG  C8    C7   C4   121.19  3.000
 LKG  H8    C8   C9   119.96  3.000
 LKG  H8    C8   C7   119.64  3.000
 LKG  C9    C8   C7   120.38  3.000
 LKG  C9    C10  N3   133.83  3.000
 LKG  C9    C10  N1   116.91  3.000
 LKG  N3    C10  N1   109.26  3.000
 LKG  C12   C13  C18  121.46  3.000
 LKG  C12   C13  C14  120.41  3.000
 LKG  C18   C13  C14  118.12  3.000
 LKG  H15   C15  C16  119.78  3.000
 LKG  H15   C15  C14  120.33  3.000
 LKG  C16   C15  C14  119.89  3.000
 LKG  H17   C17  C18  119.66  3.000
 LKG  H17   C17  C16  120.35  3.000
 LKG  C18   C17  C16  119.99  3.000
 LKG  H14   C14  C15  118.85  3.000
 LKG  H14   C14  C13  119.76  3.000
 LKG  C15   C14  C13  121.39  3.000
 LKG  O1    C16  C17  122.76  3.000
 LKG  O1    C16  C15  117.89  3.000
 LKG  C17   C16  C15  119.34  3.000
 LKG  HO1   O1   C16  110.38  3.000
 LKG  H18   C18  C17  119.04  3.000
 LKG  H18   C18  C13  119.69  3.000
 LKG  C17   C18  C13  121.27  3.000
 LKG  N4    C11  C12  127.78  3.000
 LKG  N4    C11  N1   108.20  3.000
 LKG  C12   C11  N1   123.98  3.000
 LKG  C7    N2   N1   115.76  3.000
 LKG  C11   N4   N3   109.74  3.000
 LKG  H9    C9   C10  120.38  3.000
 LKG  H9    C9   C8   122.51  3.000
 LKG  C10   C9   C8   117.11  3.000
 LKG  H3    C3   C2   118.93  3.000
 LKG  H3    C3   C4   120.59  3.000
 LKG  C2    C3   C4   120.47  3.000
 LKG  H2    C2   C1   120.26  3.000
 LKG  H2    C2   C3   119.58  3.000
 LKG  C1    C2   C3   120.16  3.000
 LKG  H1    C1   C2   120.14  3.000
 LKG  H1    C1   C6   120.15  3.000
 LKG  C2    C1   C6   119.72  3.000
 LKG  H12A  C12  H12  107.03  3.000
 LKG  H12A  C12  C11  107.42  3.000
 LKG  H12   C12  C11  109.72  3.000
 LKG  H12A  C12  C13  110.57  3.000
 LKG  H12   C12  C13  110.17  3.000
 LKG  C11   C12  C13  111.78  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
 LKG  CONST_01  N4   N3   C10  N1     0.00   0.0  0
 LKG  CONST_02  C8   C9   C10  N1     0.00   0.0  0
 LKG  CONST_03  N3   N4   C11  N1     0.00   0.0  0
 LKG  CONST_04  C4   C7   N2   N1   180.00   0.0  0
 LKG  CONST_05  C8   C7   N2   N1     0.00   0.0  0
 LKG  CONST_06  C11  N1   C10  N3     0.00   0.0  0
 LKG  CONST_07  N2   N1   C10  N3   180.00   0.0  0
 LKG  CONST_08  C8   C9   C10  N3   180.00   0.0  0
 LKG  CONST_09  C1   C6   C5   C4     0.00   0.0  0
 LKG  CONST_10  C9   C8   C7   C4   180.00   0.0  0
 LKG  CONST_11  C1   C2   C3   C4     0.00   0.0  0
 LKG  CONST_14  C2   C3   C4   C5     0.00   0.0  0
 LKG  CONST_15  C2   C1   C6   C5     0.00   0.0  0
 LKG  CONST_16  C7   C4   C5   C6   180.00   0.0  0
 LKG  CONST_17  C3   C4   C5   C6     0.00   0.0  0
 LKG  CONST_18  C3   C2   C1   C6     0.00   0.0  0
 LKG  CONST_19  C2   C3   C4   C7   180.00   0.0  0
 LKG  CONST_20  C10  C9   C8   C7     0.00   0.0  0
 LKG  CONST_21  C10  N1   N2   C7     0.00   0.0  0
 LKG  CONST_22  C11  N1   N2   C7   180.00   0.0  0
 LKG  CONST_24  N4   C11  N1   C10    0.00   0.0  0
 LKG  CONST_25  C11  N4   N3   C10    0.00   0.0  0
 LKG  CONST_26  C16  C15  C14  C13    0.00   0.0  0
 LKG  CONST_27  C16  C17  C18  C13    0.00   0.0  0
 LKG  CONST_28  C18  C13  C14  C15    0.00   0.0  0
 LKG  CONST_29  C18  C17  C16  C15    0.00   0.0  0
 LKG  CONST_30  C14  C15  C16  C17    0.00   0.0  0
 LKG  CONST_31  C14  C13  C18  C17    0.00   0.0  0
 LKG  CONST_32  C9   C10  N1   C11  180.00   0.0  0
 LKG  CONST_33  C9   C10  N1   N2     0.00   0.0  0
 LKG  CONST_34  N4   C11  N1   N2   180.00   0.0  0
 LKG  CONST_36  C9   C8   C7   N2     0.00   0.0  0
 LKG  CONST_37  C9   C10  N3   N4   180.00   0.0  0
 LKG  CONST_38  C12  C11  N4   N3   180.00   0.0  0
 LKG  CONST_39  C12  C11  N1   C10  180.00   0.0  0
 LKG  CONST_40  C12  C13  C14  C15  180.00   0.0  0
 LKG  CONST_41  C12  C13  C18  C17  180.00   0.0  0
 LKG  CONST_42  O1   C16  C15  C14  180.00   0.0  0
 LKG  CONST_43  C18  C17  C16  O1   180.00   0.0  0
 LKG  CONST_44  N2   N1   C11  C12    0.00   0.0  0
 LKG  CONST_45  H9   C9   C10  N1   180.00   0.0  0
 LKG  CONST_46  H6   C6   C5   C4   180.00   0.0  0
 LKG  CONST_47  H8   C8   C7   C4     0.00   0.0  0
 LKG  CONST_48  H2   C2   C3   C4   180.00   0.0  0
 LKG  CONST_49  H3   C3   C4   C5   180.00   0.0  0
 LKG  CONST_50  H1   C1   C6   C5   180.00   0.0  0
 LKG  CONST_51  H5   C5   C4   C7     0.00   0.0  0
 LKG  CONST_52  H15  C15  C14  C13  180.00   0.0  0
 LKG  CONST_53  H17  C17  C18  C13  180.00   0.0  0
 LKG  CONST_54  H18  C18  C13  C14  180.00   0.0  0
 LKG  CONST_55  H14  C14  C15  C16  180.00   0.0  0
 LKG  Var_01    C13  C12  C11  N1    70.44  30.0  2
 LKG  Var_02    C11  C12  C13  C14   74.58  30.0  2

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
 LKG  plan-1  C4   0.020
 LKG  plan-1  C5   0.020
 LKG  plan-1  C6   0.020
 LKG  plan-1  C7   0.020
 LKG  plan-1  C3   0.020
 LKG  plan-1  C2   0.020
 LKG  plan-1  C1   0.020
 LKG  plan-1  H5   0.020
 LKG  plan-1  H6   0.020
 LKG  plan-1  H3   0.020
 LKG  plan-1  H2   0.020
 LKG  plan-1  H1   0.020
 LKG  plan-2  C13  0.020
 LKG  plan-2  C15  0.020
 LKG  plan-2  C17  0.020
 LKG  plan-2  C14  0.020
 LKG  plan-2  C16  0.020
 LKG  plan-2  O1   0.020
 LKG  plan-2  C18  0.020
 LKG  plan-2  H15  0.020
 LKG  plan-2  H17  0.020
 LKG  plan-2  H14  0.020
 LKG  plan-2  H18  0.020
 LKG  plan-2  C12  0.020
 LKG  plan-3  N1   0.020
 LKG  plan-3  N3   0.020
 LKG  plan-3  C4   0.020
 LKG  plan-3  C7   0.020
 LKG  plan-3  C8   0.020
 LKG  plan-3  C10  0.020
 LKG  plan-3  C11  0.020
 LKG  plan-3  N2   0.020
 LKG  plan-3  N4   0.020
 LKG  plan-3  C9   0.020
 LKG  plan-3  H8   0.020
 LKG  plan-3  H9   0.020
 LKG  plan-3  C12  0.020

