# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 17:05:33 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: 8-[4-[(dimethylamino)methyl]phenyl]-~{N}-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24
#
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
 EJU  EJU  8-[4-[(dimethylamino)methyl]phenyl]-~{N}-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine  ligand  54  29  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EJU
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
 EJU  C1   C  CR6   0  -0.051  34.1216   -9.7614  -31.8014
 EJU  C2   C  CR56  0   0.423  34.7179  -10.9125  -32.3797
 EJU  C11  C  CR16  0  -0.298  33.4416   -7.4438  -32.3821
 EJU  C12  C  CR16  0  -0.296  33.7355   -6.1471  -32.7796
 EJU  C13  C  CR6   0   0.083  35.0362   -5.7694  -33.0876
 EJU  C14  C  CR16  0  -0.269  36.0412   -6.7289  -32.9797
 EJU  C15  C  CR16  0  -0.287  35.7548   -8.0227  -32.5802
 EJU  C16  C  CH2   0  -0.328  35.3581   -4.3714  -33.5439
 EJU  C18  C  CH3   0  -0.518  36.9057   -2.5535  -33.4013
 EJU  C19  C  CH3   0  -0.517  36.0674   -3.5529  -31.4036
 EJU  C20  C  CR6   0   0.365  29.8386  -13.5331  -29.0175
 EJU  C21  C  CR16  0  -0.378  28.5155  -13.3425  -29.4082
 EJU  C22  C  CR16  0  -0.251  28.1701  -13.4352  -30.7510
 EJU  C23  C  CR16  0  -0.267  29.1328  -13.7133  -31.7059
 EJU  C24  C  CR16  0  -0.269  30.4521  -13.8946  -31.3080
 EJU  C25  C  CR6   0  -0.032  30.8256  -13.8067  -29.9757
 EJU  C26  C  CH2   0  -0.360  32.2631  -14.0170  -29.5456
 EJU  C29  C  CH3   0  -0.434  29.3371  -13.0915  -26.7360
 EJU  N3   N  N     0  -0.599  34.3690  -12.1709  -31.9266
 EJU  C4   C  CR6   0   0.674  33.4586  -12.4035  -30.9204
 EJU  C5   C  CR16  0  -0.438  32.8771  -11.2944  -30.3566
 EJU  C6   C  CR16  0  -0.199  33.2183  -10.0019  -30.7989
 EJU  C7   C  CR6   0   0.081  34.4463   -8.4042  -32.2678
 EJU  N8   N  N     0  -0.355  35.6018  -11.0369  -33.3484
 EJU  N9   N  N     0  -0.299  35.8353  -12.3501  -33.5254
 EJU  C10  C  CR15  0   0.026  35.1125  -13.0295  -32.6893
 EJU  N17  N  NT    0  -0.400  36.4398   -3.7763  -32.7839
 EJU  N27  N  NH1   0  -0.683  33.2405  -13.6829  -30.5523
 EJU  H1   H  HCR6  0   0.249  32.4138   -7.7115  -32.1696
 EJU  H2   H  HCR6  0   0.247  32.9343   -5.4211  -32.8558
 EJU  H3   H  HCR6  0   0.242  37.0654   -6.4549  -33.2019
 EJU  H4   H  HCR6  0   0.245  36.5588   -8.7415  -32.4994
 EJU  H5   H  HCH2  0   0.248  35.6666   -4.4043  -34.5936
 EJU  H6   H  HCH2  0   0.209  34.4419   -3.7567  -33.5117
 EJU  H7   H  HCH3  0   0.233  37.7564   -2.1582  -32.8446
 EJU  H8   H  HCH3  0   0.232  37.2370   -2.7500  -34.4221
 EJU  H9   H  HCH3  0   0.191  36.1388   -1.7642  -33.4439
 EJU  H10  H  HCH3  0   0.232  36.9144   -3.1427  -30.8523
 EJU  H11  H  HCH3  0   0.191  35.2237   -2.8529  -31.2939
 EJU  H12  H  HCH3  0   0.236  35.7859   -4.4911  -30.9247
 EJU  H13  H  HCR6  0   0.278  27.7454  -13.1217  -28.6815
 EJU  H14  H  HCR6  0   0.256  27.1382  -13.2858  -31.0416
 EJU  H15  H  HCR6  0   0.249  28.8665  -13.7863  -32.7519
 EJU  H16  H  HCR6  0   0.249  31.2059  -14.1055  -32.0570
 EJU  H17  H  HCH2  0   0.294  32.4260  -15.0634  -29.2832
 EJU  H18  H  HCH2  0   0.266  32.4819  -13.4462  -28.6419
 EJU  H19  H  HCH3  0   0.259  29.8925  -13.0621  -25.8018
 EJU  H20  H  HCH3  0   0.228  28.9118  -12.1023  -26.9242
 EJU  H21  H  HCH3  0   0.228  28.5219  -13.8127  -26.6370
 EJU  H22  H  HCR6  0   0.289  32.1503  -11.4082  -29.5672
 EJU  H23  H  HCR6  0   0.266  32.7411   -9.1638  -30.3069
 EJU  H24  H  HCR5  0   0.312  35.0999  -14.1034  -32.6023
 EJU  H26  H  HNH1  0   0.417  33.5471  -14.4293  -31.1528
 EJU  O28  O  O2    0  -0.471  30.2586  -13.4682  -27.7382

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
 EJU  N9   N8   aromatic  1.346  0.020  1.346
 EJU  N9   C10  aromatic  1.297  0.020  1.297
 EJU  N8   C2   aromatic  1.317  0.020  1.317
 EJU  C16  C13  single    1.505  0.020  1.505
 EJU  C16  N17  single    1.450  0.020  1.450
 EJU  C10  N3   aromatic  1.368  0.020  1.368
 EJU  C14  C13  aromatic  1.394  0.020  1.394
 EJU  C14  C15  aromatic  1.384  0.020  1.384
 EJU  C13  C12  aromatic  1.389  0.020  1.389
 EJU  C2   N3   aromatic  1.382  0.020  1.382
 EJU  C2   C1   aromatic  1.420  0.020  1.420
 EJU  C15  C7   aromatic  1.398  0.020  1.398
 EJU  C12  C11  aromatic  1.388  0.020  1.388
 EJU  C18  N17  single    1.447  0.020  1.447
 EJU  C7   C11  aromatic  1.395  0.020  1.395
 EJU  C7   C1   single    1.471  0.020  1.471
 EJU  N3   C4   aromatic  1.377  0.020  1.377
 EJU  N17  C19  single    1.447  0.020  1.447
 EJU  C1   C6   aromatic  1.371  0.020  1.371
 EJU  C23  C24  aromatic  1.390  0.020  1.390
 EJU  C23  C22  aromatic  1.384  0.020  1.384
 EJU  C4   N27  single    1.349  0.020  1.349
 EJU  C4   C5   aromatic  1.373  0.020  1.373
 EJU  C24  C25  aromatic  1.386  0.020  1.386
 EJU  N27  C26  single    1.442  0.020  1.442
 EJU  C6   C5   aromatic  1.408  0.020  1.408
 EJU  C22  C21  aromatic  1.390  0.020  1.390
 EJU  C25  C26  single    1.515  0.020  1.515
 EJU  C25  C20  aromatic  1.403  0.020  1.403
 EJU  C21  C20  aromatic  1.393  0.020  1.393
 EJU  C20  O28  single    1.348  0.020  1.348
 EJU  O28  C29  single    1.413  0.020  1.413
 EJU  C11  H1   single    0.930  0.020  1.080
 EJU  C12  H2   single    0.930  0.020  1.080
 EJU  C14  H3   single    0.930  0.020  1.080
 EJU  C15  H4   single    0.930  0.020  1.080
 EJU  C16  H5   single    0.970  0.020  1.090
 EJU  C16  H6   single    0.970  0.020  1.090
 EJU  C18  H7   single    0.970  0.020  1.090
 EJU  C18  H8   single    0.970  0.020  1.090
 EJU  C18  H9   single    0.970  0.020  1.090
 EJU  C19  H10  single    0.970  0.020  1.090
 EJU  C19  H11  single    0.970  0.020  1.090
 EJU  C19  H12  single    0.970  0.020  1.090
 EJU  C21  H13  single    0.930  0.020  1.080
 EJU  C22  H14  single    0.930  0.020  1.080
 EJU  C23  H15  single    0.930  0.020  1.080
 EJU  C24  H16  single    0.930  0.020  1.080
 EJU  C26  H17  single    0.970  0.020  1.090
 EJU  C26  H18  single    0.970  0.020  1.090
 EJU  C29  H19  single    0.970  0.020  1.090
 EJU  C29  H20  single    0.970  0.020  1.090
 EJU  C29  H21  single    0.970  0.020  1.090
 EJU  C5   H22  single    0.930  0.020  1.080
 EJU  C6   H23  single    0.930  0.020  1.080
 EJU  C10  H24  single    0.930  0.020  1.080
 EJU  N27  H26  single    0.860  0.020  1.020

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
 EJU  C7   C1   C6   122.63  3.000
 EJU  C6   C1   C2   115.62  3.000
 EJU  C7   C1   C2   121.75  3.000
 EJU  N8   C2   N3   108.93  3.000
 EJU  N3   C2   C1   119.91  3.000
 EJU  N8   C2   C1   131.15  3.000
 EJU  H1   C11  C7   119.82  3.000
 EJU  H1   C11  C12  119.21  3.000
 EJU  C7   C11  C12  120.96  3.000
 EJU  H2   C12  C13  119.64  3.000
 EJU  H2   C12  C11  119.31  3.000
 EJU  C13  C12  C11  121.06  3.000
 EJU  C16  C13  C14  120.57  3.000
 EJU  C14  C13  C12  118.10  3.000
 EJU  C16  C13  C12  121.33  3.000
 EJU  H3   C14  C15  119.43  3.000
 EJU  H3   C14  C13  119.46  3.000
 EJU  C15  C14  C13  121.11  3.000
 EJU  H4   C15  C7   119.84  3.000
 EJU  H4   C15  C14  119.28  3.000
 EJU  C7   C15  C14  120.88  3.000
 EJU  H6   C16  H5   106.18  3.000
 EJU  H6   C16  N17  112.05  3.000
 EJU  H5   C16  N17  107.74  3.000
 EJU  H6   C16  C13  109.32  3.000
 EJU  H5   C16  C13  108.84  3.000
 EJU  N17  C16  C13  112.45  3.000
 EJU  H9   C18  H8   107.72  3.000
 EJU  H9   C18  H7   107.64  3.000
 EJU  H8   C18  H7   107.82  3.000
 EJU  H9   C18  N17  113.45  3.000
 EJU  H8   C18  N17  110.17  3.000
 EJU  H7   C18  N17  109.85  3.000
 EJU  H12  C19  H11  107.78  3.000
 EJU  H12  C19  H10  107.59  3.000
 EJU  H11  C19  H10  107.79  3.000
 EJU  H12  C19  N17  110.64  3.000
 EJU  H11  C19  N17  112.96  3.000
 EJU  H10  C19  N17  109.89  3.000
 EJU  O28  C20  C25  116.00  3.000
 EJU  O28  C20  C21  123.76  3.000
 EJU  C25  C20  C21  120.24  3.000
 EJU  H13  C21  C22  119.07  3.000
 EJU  H13  C21  C20  121.06  3.000
 EJU  C22  C21  C20  119.87  3.000
 EJU  H14  C22  C23  120.37  3.000
 EJU  H14  C22  C21  119.16  3.000
 EJU  C23  C22  C21  120.48  3.000
 EJU  H15  C23  C24  120.11  3.000
 EJU  H15  C23  C22  120.62  3.000
 EJU  C24  C23  C22  119.26  3.000
 EJU  H16  C24  C25  119.29  3.000
 EJU  H16  C24  C23  119.20  3.000
 EJU  C25  C24  C23  121.50  3.000
 EJU  C26  C25  C24  121.30  3.000
 EJU  C26  C25  C20  120.05  3.000
 EJU  C24  C25  C20  118.64  3.000
 EJU  H18  C26  H17  105.82  3.000
 EJU  H18  C26  N27  108.72  3.000
 EJU  H17  C26  N27  106.79  3.000
 EJU  H18  C26  C25  110.67  3.000
 EJU  H17  C26  C25  110.06  3.000
 EJU  N27  C26  C25  114.37  3.000
 EJU  H21  C29  H20  108.82  3.000
 EJU  H21  C29  H19  108.73  3.000
 EJU  H20  C29  H19  108.80  3.000
 EJU  H21  C29  O28  112.01  3.000
 EJU  H20  C29  O28  111.90  3.000
 EJU  H19  C29  O28  106.47  3.000
 EJU  C10  N3   C4   131.36  3.000
 EJU  C4   N3   C2   124.07  3.000
 EJU  C10  N3   C2   104.56  3.000
 EJU  N27  C4   C5   125.83  3.000
 EJU  C5   C4   N3   116.34  3.000
 EJU  N27  C4   N3   117.81  3.000
 EJU  H22  C5   C6   119.33  3.000
 EJU  H22  C5   C4   120.03  3.000
 EJU  C6   C5   C4   120.65  3.000
 EJU  H23  C6   C5   117.45  3.000
 EJU  H23  C6   C1   119.14  3.000
 EJU  C5   C6   C1   123.40  3.000
 EJU  C15  C7   C11  117.90  3.000
 EJU  C11  C7   C1   120.15  3.000
 EJU  C15  C7   C1   121.94  3.000
 EJU  N9   N8   C2   107.78  3.000
 EJU  C10  N9   N8   109.25  3.000
 EJU  H24  C10  N9   125.49  3.000
 EJU  H24  C10  N3   125.03  3.000
 EJU  N9   C10  N3   109.48  3.000
 EJU  C19  N17  C18  111.07  3.000
 EJU  C19  N17  C16  111.80  3.000
 EJU  C18  N17  C16  111.32  3.000
 EJU  H26  N27  C4   119.45  3.000
 EJU  H26  N27  C26  116.83  3.000
 EJU  C4   N27  C26  121.31  3.000
 EJU  C29  O28  C20  118.87  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
 EJU  CONST_01  N9   N8   C2   C1    180.00   0.0  0
 EJU  CONST_02  C10  N3   C2   C1    180.00   0.0  0
 EJU  CONST_03  C4   N3   C2   C1      0.00   0.0  0
 EJU  CONST_04  C14  C15  C7   C1    180.00   0.0  0
 EJU  CONST_05  C12  C11  C7   C1    180.00   0.0  0
 EJU  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 EJU  CONST_07  C10  N9   N8   C2      0.00   0.0  0
 EJU  CONST_08  N9   C10  N3   C2      0.00   0.0  0
 EJU  CONST_09  C5   C4   N3   C2      0.00   0.0  0
 EJU  CONST_12  C5   C6   C1   C2      0.00   0.0  0
 EJU  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 EJU  CONST_14  C14  C15  C7   C11     0.00   0.0  0
 EJU  CONST_16  C15  C14  C13  C12     0.00   0.0  0
 EJU  CONST_17  C15  C7   C11  C12     0.00   0.0  0
 EJU  CONST_18  C7   C15  C14  C13     0.00   0.0  0
 EJU  CONST_19  C7   C11  C12  C13     0.00   0.0  0
 EJU  CONST_21  C23  C24  C25  C20     0.00   0.0  0
 EJU  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 EJU  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 EJU  CONST_24  C24  C25  C20  C21     0.00   0.0  0
 EJU  CONST_25  C25  C24  C23  C22     0.00   0.0  0
 EJU  CONST_26  C25  C20  C21  C22     0.00   0.0  0
 EJU  CONST_27  N8   N9   C10  N3      0.00   0.0  0
 EJU  CONST_28  N9   N8   C2   N3      0.00   0.0  0
 EJU  CONST_29  C7   C1   C2   N3    180.00   0.0  0
 EJU  CONST_30  C6   C1   C2   N3      0.00   0.0  0
 EJU  CONST_31  C6   C5   C4   N3      0.00   0.0  0
 EJU  CONST_32  N9   C10  N3   C4    180.00   0.0  0
 EJU  CONST_33  N8   C2   N3   C4    180.00   0.0  0
 EJU  CONST_34  C10  N3   C4   C5    180.00   0.0  0
 EJU  CONST_35  C7   C1   C6   C5    180.00   0.0  0
 EJU  CONST_36  N8   C2   C1   C6    180.00   0.0  0
 EJU  CONST_37  N8   C2   C1   C7      0.00   0.0  0
 EJU  CONST_38  C10  N3   C2   N8      0.00   0.0  0
 EJU  CONST_39  N27  C4   N3   C2    180.00   0.0  0
 EJU  CONST_40  C16  C13  C12  C11   180.00   0.0  0
 EJU  CONST_41  C16  C13  C14  C15   180.00   0.0  0
 EJU  CONST_42  C26  C25  C20  C21   180.00   0.0  0
 EJU  CONST_43  O28  C20  C21  C22   180.00   0.0  0
 EJU  CONST_44  C26  C25  C24  C23   180.00   0.0  0
 EJU  CONST_45  O28  C20  C25  C24   180.00   0.0  0
 EJU  CONST_46  N27  C4   C5   C6    180.00   0.0  0
 EJU  CONST_47  N27  C4   N3   C10     0.00   0.0  0
 EJU  CONST_48  H4   C15  C7   C1      0.00   0.0  0
 EJU  CONST_49  H1   C11  C7   C1      0.00   0.0  0
 EJU  CONST_50  H22  C5   C6   C1    180.00   0.0  0
 EJU  CONST_51  H24  C10  N3   C2    180.00   0.0  0
 EJU  CONST_52  H23  C6   C1   C2    180.00   0.0  0
 EJU  CONST_53  H3   C14  C13  C12   180.00   0.0  0
 EJU  CONST_54  H2   C12  C13  C14   180.00   0.0  0
 EJU  CONST_55  H16  C24  C25  C20   180.00   0.0  0
 EJU  CONST_56  H14  C22  C21  C20   180.00   0.0  0
 EJU  CONST_57  H15  C23  C22  C21   180.00   0.0  0
 EJU  CONST_58  H13  C21  C22  C23   180.00   0.0  0
 EJU  CONST_59  N3   C4   N27  C26   180.00   0.0  0
 EJU  CONST_60  C5   C4   N27  C26     0.00   0.0  0
 EJU  Var_01    N17  C16  C13  C12   128.87  30.0  3
 EJU  Var_02    N27  C26  C25  C20  -152.89  30.0  2
 EJU  Var_03    C4   N27  C26  C25    69.69  30.0  1
 EJU  Var_04    C18  N17  C16  C13   168.67  30.0  3
 EJU  Var_05    H19  C29  O28  C20  -177.53  30.0  3
 EJU  Var_06    H7   C18  N17  C16  -176.65  30.0  3
 EJU  Var_07    H10  C19  N17  C16   177.74  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
 EJU  plan-1  C1   0.020
 EJU  plan-1  C11  0.020
 EJU  plan-1  C12  0.020
 EJU  plan-1  C13  0.020
 EJU  plan-1  C14  0.020
 EJU  plan-1  C15  0.020
 EJU  plan-1  C16  0.020
 EJU  plan-1  C7   0.020
 EJU  plan-1  H1   0.020
 EJU  plan-1  H2   0.020
 EJU  plan-1  H3   0.020
 EJU  plan-1  H4   0.020
 EJU  plan-2  C20  0.020
 EJU  plan-2  C21  0.020
 EJU  plan-2  C22  0.020
 EJU  plan-2  C23  0.020
 EJU  plan-2  C24  0.020
 EJU  plan-2  C25  0.020
 EJU  plan-2  C26  0.020
 EJU  plan-2  H13  0.020
 EJU  plan-2  H14  0.020
 EJU  plan-2  H15  0.020
 EJU  plan-2  H16  0.020
 EJU  plan-2  O28  0.020
 EJU  plan-3  C1   0.020
 EJU  plan-3  C2   0.020
 EJU  plan-3  N3   0.020
 EJU  plan-3  C4   0.020
 EJU  plan-3  C5   0.020
 EJU  plan-3  C6   0.020
 EJU  plan-3  C7   0.020
 EJU  plan-3  N8   0.020
 EJU  plan-3  N9   0.020
 EJU  plan-3  C10  0.020
 EJU  plan-3  N27  0.020
 EJU  plan-3  H22  0.020
 EJU  plan-3  H23  0.020
 EJU  plan-3  H24  0.020
 EJU  plan-4  C26  0.020
 EJU  plan-4  C4   0.020
 EJU  plan-4  N27  0.020
 EJU  plan-4  H26  0.020

