# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:49:17 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)c2ccc3nnc(C)n3n2
#
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
 7EA  7EA  6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine  ligand  34  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7EA
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
 7EA  N3   N  N     0  -0.278   1.5558   0.2435  -0.0987
 7EA  C4   C  CR16  0  -0.286   1.4414  -2.1277   0.2517
 7EA  C5   C  CR16  0  -0.423  -1.1685   0.6239   0.1010
 7EA  C6   C  CR16  0  -0.338  -1.4776  -1.7439  -0.1335
 7EA  C8   C  CR16  0  -0.261   2.7868  -2.2617   0.3034
 7EA  C10  C  CR16  0  -0.367  -2.8568  -1.5560  -0.1652
 7EA  C13  C  CR6   0   0.315  -3.3991  -0.2861  -0.0725
 7EA  C20  C  CH3   0  -0.440  -5.6271  -1.0726  -0.1792
 7EA  C1   C  CR6   0   0.254   0.8422  -0.8354   0.0433
 7EA  C11  C  CR56  0   0.463   3.5591  -1.0889   0.1415
 7EA  C12  C  CR5   0   0.402   3.8206   1.0491  -0.1624
 7EA  C2   C  CR6   0   0.054  -0.6196  -0.6652   0.0043
 7EA  C9   C  CR6   0   0.352  -2.5320   0.8233   0.0652
 7EA  N15  N  N     0  -0.342   4.8467  -0.8435   0.1384
 7EA  N16  N  N     0  -0.320   4.9956   0.4834  -0.0531
 7EA  N7   N  N     0  -0.370   2.8744   0.0826  -0.0421
 7EA  O14  O  O2    0  -0.463  -3.1384   2.0192   0.1488
 7EA  H1   H  HCR6  0   0.290   0.8150  -2.9968   0.3826
 7EA  H2   H  HCR6  0   0.286  -0.4981   1.4647   0.2081
 7EA  H3   H  HCR6  0   0.259  -1.1092  -2.7564  -0.2222
 7EA  H4   H  HCR6  0   0.303   3.2684  -3.2160   0.4614
 7EA  H5   H  HCR6  0   0.290  -3.4937  -2.4227  -0.2737
 7EA  H6   H  HCH3  0   0.267   2.9891   2.9060   0.4801
 7EA  H7   H  HCH3  0   0.269   4.4359   3.0336  -0.5258
 7EA  H8   H  HCH3  0   0.265   2.8783   2.6150  -1.2503
 7EA  H9   H  HCH3  0   0.233  -5.5189  -1.6236  -1.1165
 7EA  H10  H  HCH3  0   0.233  -5.5237  -1.7679   0.6572
 7EA  H11  H  HCH3  0   0.264  -6.6184  -0.6286  -0.1445
 7EA  H12  H  HCH3  0   0.263  -3.0096   4.0170   0.3604
 7EA  H13  H  HCH3  0   0.230  -1.7492   3.1302   1.2345
 7EA  H14  H  HCH3  0   0.229  -1.6511   3.3127  -0.5326
 7EA  C17  C  CH3   0  -0.735   3.5137   2.4783  -0.3750
 7EA  O18  O  O2    0  -0.455  -4.7070  -0.0011  -0.0872
 7EA  C19  C  CH3   0  -0.440  -2.3319   3.1686   0.3104

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
 7EA  C17  C12  single    1.477  0.020  1.477
 7EA  N16  C12  aromatic  1.309  0.020  1.309
 7EA  N16  N15  aromatic  1.349  0.020  1.349
 7EA  C12  N7   aromatic  1.358  0.020  1.358
 7EA  N15  C11  aromatic  1.311  0.020  1.311
 7EA  N7   C11  aromatic  1.369  0.020  1.369
 7EA  N7   N3   aromatic  1.330  0.020  1.330
 7EA  C11  C8   aromatic  1.414  0.020  1.414
 7EA  N3   C1   aromatic  1.301  0.020  1.301
 7EA  C8   C4   aromatic  1.353  0.020  1.353
 7EA  C1   C4   aromatic  1.440  0.020  1.440
 7EA  C1   C2   single    1.472  0.020  1.472
 7EA  C6   C2   aromatic  1.385  0.020  1.385
 7EA  C6   C10  aromatic  1.392  0.020  1.392
 7EA  C2   C5   aromatic  1.404  0.020  1.404
 7EA  C10  C13  aromatic  1.384  0.020  1.384
 7EA  C5   C9   aromatic  1.378  0.020  1.378
 7EA  C13  C9   aromatic  1.415  0.020  1.415
 7EA  C13  O18  single    1.339  0.020  1.339
 7EA  C20  O18  single    1.415  0.020  1.415
 7EA  C9   O14  single    1.343  0.020  1.343
 7EA  O14  C19  single    1.413  0.020  1.413
 7EA  C4   H1   single    0.930  0.020  1.080
 7EA  C5   H2   single    0.930  0.020  1.080
 7EA  C6   H3   single    0.930  0.020  1.080
 7EA  C8   H4   single    0.930  0.020  1.080
 7EA  C10  H5   single    0.930  0.020  1.080
 7EA  C17  H6   single    0.970  0.020  1.090
 7EA  C17  H7   single    0.970  0.020  1.090
 7EA  C17  H8   single    0.970  0.020  1.090
 7EA  C20  H9   single    0.970  0.020  1.090
 7EA  C20  H10  single    0.970  0.020  1.090
 7EA  C20  H11  single    0.970  0.020  1.090
 7EA  C19  H12  single    0.970  0.020  1.090
 7EA  C19  H13  single    0.970  0.020  1.090
 7EA  C19  H14  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
 7EA  N7   N3   C1   116.03  3.000
 7EA  H1   C4   C1   119.92  3.000
 7EA  H1   C4   C8   119.52  3.000
 7EA  C1   C4   C8   120.55  3.000
 7EA  H2   C5   C9   120.25  3.000
 7EA  H2   C5   C2   118.58  3.000
 7EA  C9   C5   C2   121.17  3.000
 7EA  H3   C6   C2   121.76  3.000
 7EA  H3   C6   C10  117.53  3.000
 7EA  C2   C6   C10  120.71  3.000
 7EA  H4   C8   C11  120.40  3.000
 7EA  H4   C8   C4   122.43  3.000
 7EA  C11  C8   C4   117.18  3.000
 7EA  H5   C10  C13  120.77  3.000
 7EA  H5   C10  C6   118.53  3.000
 7EA  C13  C10  C6   120.70  3.000
 7EA  O18  C13  C9   115.65  3.000
 7EA  O18  C13  C10  125.27  3.000
 7EA  C9   C13  C10  119.07  3.000
 7EA  H11  C20  H10  108.78  3.000
 7EA  H11  C20  H9   108.89  3.000
 7EA  H10  C20  H9   109.05  3.000
 7EA  H11  C20  O18  106.36  3.000
 7EA  H10  C20  O18  111.75  3.000
 7EA  H9   C20  O18  111.91  3.000
 7EA  C2   C1   C4   121.39  3.000
 7EA  C2   C1   N3   116.47  3.000
 7EA  C4   C1   N3   122.13  3.000
 7EA  N7   C11  N15  109.31  3.000
 7EA  N7   C11  C8   116.87  3.000
 7EA  N15  C11  C8   133.81  3.000
 7EA  N7   C12  N16  108.09  3.000
 7EA  N7   C12  C17  123.82  3.000
 7EA  N16  C12  C17  128.09  3.000
 7EA  C1   C2   C6   121.85  3.000
 7EA  C6   C2   C5   118.65  3.000
 7EA  C1   C2   C5   119.50  3.000
 7EA  O14  C9   C13  115.30  3.000
 7EA  O14  C9   C5   125.00  3.000
 7EA  C13  C9   C5   119.69  3.000
 7EA  N16  N15  C11  107.04  3.000
 7EA  N15  N16  C12  109.75  3.000
 7EA  C12  N7   C11  105.80  3.000
 7EA  C11  N7   N3   127.24  3.000
 7EA  C12  N7   N3   126.96  3.000
 7EA  C9   O14  C19  118.26  3.000
 7EA  H8   C17  H7   108.60  3.000
 7EA  H8   C17  H6   107.45  3.000
 7EA  H7   C17  H6   108.46  3.000
 7EA  H8   C17  C12  110.97  3.000
 7EA  H7   C17  C12  109.75  3.000
 7EA  H6   C17  C12  111.50  3.000
 7EA  C20  O18  C13  118.34  3.000
 7EA  H14  C19  H13  108.94  3.000
 7EA  H14  C19  H12  108.72  3.000
 7EA  H13  C19  H12  108.71  3.000
 7EA  H14  C19  O14  111.99  3.000
 7EA  H13  C19  O14  111.85  3.000
 7EA  H12  C19  O14  106.51  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
 7EA  CONST_01  N16  C12  N7   N3    180.00   0.0  0
 7EA  CONST_02  N15  C11  N7   N3    180.00   0.0  0
 7EA  CONST_03  C8   C11  N7   N3      0.00   0.0  0
 7EA  CONST_04  C8   C4   C1   N3      0.00   0.0  0
 7EA  CONST_05  C6   C2   C1   N3    180.00   0.0  0
 7EA  CONST_06  C5   C2   C1   N3      0.00   0.0  0
 7EA  CONST_07  N15  C11  C8   C4    180.00   0.0  0
 7EA  CONST_08  N7   C11  C8   C4      0.00   0.0  0
 7EA  CONST_09  N7   N3   C1   C4      0.00   0.0  0
 7EA  CONST_10  C6   C2   C1   C4      0.00   0.0  0
 7EA  CONST_11  C5   C2   C1   C4    180.00   0.0  0
 7EA  CONST_12  C10  C6   C2   C5      0.00   0.0  0
 7EA  CONST_13  C10  C13  C9   C5      0.00   0.0  0
 7EA  CONST_14  C9   C5   C2   C6      0.00   0.0  0
 7EA  CONST_15  C9   C13  C10  C6      0.00   0.0  0
 7EA  CONST_16  N16  N15  C11  C8    180.00   0.0  0
 7EA  CONST_17  C12  N7   C11  C8    180.00   0.0  0
 7EA  CONST_18  C2   C1   C4   C8    180.00   0.0  0
 7EA  CONST_19  C1   C2   C6   C10   180.00   0.0  0
 7EA  CONST_20  C2   C6   C10  C13     0.00   0.0  0
 7EA  CONST_21  C2   C5   C9   C13     0.00   0.0  0
 7EA  CONST_22  C12  N7   N3   C1    180.00   0.0  0
 7EA  CONST_23  C11  N7   N3   C1      0.00   0.0  0
 7EA  CONST_24  C11  C8   C4   C1      0.00   0.0  0
 7EA  CONST_25  C9   C5   C2   C1    180.00   0.0  0
 7EA  CONST_26  C12  N16  N15  C11     0.00   0.0  0
 7EA  CONST_27  N16  C12  N7   C11     0.00   0.0  0
 7EA  CONST_28  N15  C11  N7   C12     0.00   0.0  0
 7EA  CONST_29  N7   N3   C1   C2    180.00   0.0  0
 7EA  CONST_30  N7   C12  N16  N15     0.00   0.0  0
 7EA  CONST_31  N7   C11  N15  N16     0.00   0.0  0
 7EA  CONST_32  C17  C12  N7   N3      0.00   0.0  0
 7EA  CONST_33  O18  C13  C9   C5    180.00   0.0  0
 7EA  CONST_34  O18  C13  C10  C6    180.00   0.0  0
 7EA  CONST_35  O14  C9   C13  C10   180.00   0.0  0
 7EA  CONST_36  N15  N16  C12  C17   180.00   0.0  0
 7EA  CONST_37  C11  N7   C12  C17   180.00   0.0  0
 7EA  CONST_38  O14  C9   C5   C2    180.00   0.0  0
 7EA  CONST_39  H1   C4   C1   N3    180.00   0.0  0
 7EA  CONST_40  H3   C6   C2   C5    180.00   0.0  0
 7EA  CONST_41  H2   C5   C2   C6    180.00   0.0  0
 7EA  CONST_42  H4   C8   C4   C1    180.00   0.0  0
 7EA  CONST_43  H5   C10  C6   C2    180.00   0.0  0
 7EA  Var_01    C9   C13  O18  C20  -178.00  30.0  2
 7EA  Var_02    H6   C17  C12  N16  -115.03  30.0  2
 7EA  Var_03    H9   C20  O18  C13   -62.91  30.0  3
 7EA  Var_04    H12  C19  O14  C9   -179.72  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
 7EA  plan-1  C5   0.020
 7EA  plan-1  C6   0.020
 7EA  plan-1  C10  0.020
 7EA  plan-1  C13  0.020
 7EA  plan-1  C1   0.020
 7EA  plan-1  C2   0.020
 7EA  plan-1  C9   0.020
 7EA  plan-1  O14  0.020
 7EA  plan-1  H2   0.020
 7EA  plan-1  H3   0.020
 7EA  plan-1  H5   0.020
 7EA  plan-1  O18  0.020
 7EA  plan-2  N3   0.020
 7EA  plan-2  C4   0.020
 7EA  plan-2  C8   0.020
 7EA  plan-2  C1   0.020
 7EA  plan-2  C11  0.020
 7EA  plan-2  C12  0.020
 7EA  plan-2  C2   0.020
 7EA  plan-2  N15  0.020
 7EA  plan-2  N16  0.020
 7EA  plan-2  N7   0.020
 7EA  plan-2  H1   0.020
 7EA  plan-2  H4   0.020
 7EA  plan-2  C17  0.020

