# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:31:04 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
#
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
 8PV  8PV  N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide  ligand  49  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8PV
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
 8PV  N3   N  NH1   0  -0.642   -4.3391   0.7119   0.0038
 8PV  C4   C  CH2   0  -0.329   -5.3496   1.7057  -0.2854
 8PV  C5   C  CR6   0   0.081   -6.7235   1.1909   0.0523
 8PV  C6   C  CR16  0  -0.309   -7.5434   1.8825   0.9363
 8PV  C7   C  CR16  0  -0.240   -8.8175   1.4135   1.2357
 8PV  C8   C  CR16  0  -0.267   -9.2817   0.2426   0.6544
 8PV  C10  C  CR16  0  -0.285   -7.1967   0.0135  -0.5259
 8PV  C13  C  CR16  0  -0.231   -1.9097  -2.6997   0.6925
 8PV  C15  C  CR6   0   0.401   -0.0453  -1.3976  -0.1229
 8PV  C17  C  CH2   0  -0.366    2.2842  -2.0601   0.2598
 8PV  C20  C  CR5   0   0.460    5.4826  -0.4762  -0.1751
 8PV  C24  C  CR6   0   0.119    6.5051   0.5309   0.0765
 8PV  C26  C  CR16  0  -0.053    7.3190   2.5255   1.1111
 8PV  C28  C  CR16  0  -0.053    8.7007   1.3980  -0.2913
 8PV  C2   C  C     0   0.531   -3.2165   0.5598  -0.7197
 8PV  C9   C  CR16  0  -0.240   -8.4662  -0.4577  -0.2279
 8PV  C11  C  CR6   0  -0.024   -2.3126  -0.5478  -0.2765
 8PV  C12  C  CR16  0  -0.328   -2.8033  -1.7085   0.3230
 8PV  C14  C  CR16  0  -0.346   -0.5456  -2.5543   0.4871
 8PV  C18  C  CR5   0   0.388    3.6555  -1.6175  -0.1028
 8PV  N19  N  NR15  0  -0.654    4.2677  -0.5317   0.4186
 8PV  N21  N  N     0  -0.319    5.5943  -1.4762  -1.0103
 8PV  N22  N  N     0  -0.307    4.4515  -2.1885  -0.9657
 8PV  C25  C  CR16  0  -0.374    6.2928   1.6119   0.9262
 8PV  N27  N  N     0  -0.402    8.5031   2.4317   0.5207
 8PV  C29  C  CR16  0  -0.354    7.7469   0.4287  -0.5464
 8PV  C30  C  CR16  0  -0.376   -0.9540  -0.4038  -0.5084
 8PV  H1   H  HNH1  0   0.406   -4.4350   0.1977   0.8649
 8PV  H2   H  HCH2  0   0.258   -5.1507   2.6314   0.2626
 8PV  H3   H  HCH2  0   0.266   -5.2897   1.9494  -1.3465
 8PV  H4   H  HCR6  0   0.254   -7.1858   2.7957   1.3969
 8PV  H5   H  HCR6  0   0.257   -9.4436   1.9620   1.9273
 8PV  H6   H  HCR6  0   0.257  -10.2730  -0.1243   0.8867
 8PV  H7   H  HCR6  0   0.252   -6.5673  -0.5379  -1.2145
 8PV  H8   H  HCR6  0   0.261   -2.2776  -3.6089   1.1495
 8PV  H9   H  HCH2  0   0.260    2.1795  -2.0633   1.3528
 8PV  H10  H  HCH2  0   0.274    2.1784  -3.0933  -0.0747
 8PV  H11  H  HCR6  0   0.273    7.1684   3.3726   1.7702
 8PV  H12  H  HCR6  0   0.272    9.6726   1.3328  -0.7667
 8PV  H13  H  HCR6  0   0.257   -8.8213  -1.3717  -0.6860
 8PV  H14  H  HCR6  0   0.252   -3.8637  -1.8591   0.4772
 8PV  H15  H  HCR6  0   0.275    0.1171  -3.3499   0.8002
 8PV  H16  H  HNH1  0   0.390    1.5703  -0.2685  -0.5460
 8PV  H17  H  HNR5  0   0.443    3.8950   0.0824   1.1278
 8PV  H18  H  HCR6  0   0.266    5.3558   1.7664   1.4444
 8PV  H19  H  HCR6  0   0.275    7.9696  -0.3903  -1.2158
 8PV  H20  H  HCR6  0   0.262   -0.5841   0.4970  -0.9838
 8PV  N16  N  NH1   0  -0.698    1.2939  -1.2238  -0.3826
 8PV  O1   O  O     0  -0.490   -2.9363   1.2697  -1.6763

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
 8PV  C8   C7   aromatic  1.387  0.020  1.387
 8PV  C8   C9   aromatic  1.391  0.020  1.391
 8PV  C7   C6   aromatic  1.390  0.020  1.390
 8PV  C9   C10  aromatic  1.386  0.020  1.386
 8PV  C17  N16  single    1.447  0.020  1.447
 8PV  C17  C18  single    1.486  0.020  1.486
 8PV  C6   C5   aromatic  1.390  0.020  1.390
 8PV  C10  C5   aromatic  1.394  0.020  1.394
 8PV  N16  C15  single    1.375  0.020  1.375
 8PV  C5   C4   single    1.506  0.020  1.506
 8PV  C18  N19  aromatic  1.351  0.020  1.351
 8PV  C18  N22  aromatic  1.306  0.020  1.306
 8PV  C15  C30  aromatic  1.401  0.020  1.401
 8PV  C15  C14  aromatic  1.400  0.020  1.400
 8PV  N19  C20  aromatic  1.353  0.020  1.353
 8PV  C30  C11  aromatic  1.386  0.020  1.386
 8PV  C14  C13  aromatic  1.387  0.020  1.387
 8PV  N3   C4   single    1.447  0.020  1.447
 8PV  N3   C2   single    1.344  0.020  1.344
 8PV  C25  C26  aromatic  1.386  0.020  1.386
 8PV  C25  C24  aromatic  1.391  0.020  1.391
 8PV  C11  C2   single    1.497  0.020  1.497
 8PV  C11  C12  aromatic  1.396  0.020  1.396
 8PV  C13  C12  aromatic  1.385  0.020  1.385
 8PV  N22  N21  aromatic  1.347  0.020  1.347
 8PV  C20  C24  single    1.457  0.020  1.457
 8PV  C20  N21  aromatic  1.308  0.020  1.308
 8PV  C2   O1   double    1.224  0.020  1.224
 8PV  C26  N27  aromatic  1.326  0.020  1.326
 8PV  C24  C29  aromatic  1.393  0.020  1.393
 8PV  N27  C28  aromatic  1.329  0.020  1.329
 8PV  C29  C28  aromatic  1.384  0.020  1.384
 8PV  N3   H1   single    0.860  0.020  1.020
 8PV  C4   H2   single    0.970  0.020  1.090
 8PV  C4   H3   single    0.970  0.020  1.090
 8PV  C6   H4   single    0.930  0.020  1.080
 8PV  C7   H5   single    0.930  0.020  1.080
 8PV  C8   H6   single    0.930  0.020  1.080
 8PV  C10  H7   single    0.930  0.020  1.080
 8PV  C13  H8   single    0.930  0.020  1.080
 8PV  C17  H9   single    0.970  0.020  1.090
 8PV  C17  H10  single    0.970  0.020  1.090
 8PV  C26  H11  single    0.930  0.020  1.080
 8PV  C28  H12  single    0.930  0.020  1.080
 8PV  C9   H13  single    0.930  0.020  1.080
 8PV  C12  H14  single    0.930  0.020  1.080
 8PV  C14  H15  single    0.930  0.020  1.080
 8PV  N16  H16  single    0.890  0.020  1.040
 8PV  N19  H17  single    0.860  0.020  1.020
 8PV  C25  H18  single    0.930  0.020  1.080
 8PV  C29  H19  single    0.930  0.020  1.080
 8PV  C30  H20  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
 8PV  H1   N3   C2   118.80  3.000
 8PV  H1   N3   C4   117.07  3.000
 8PV  C2   N3   C4   123.61  3.000
 8PV  H3   C4   H2   106.76  3.000
 8PV  H3   C4   C5   110.17  3.000
 8PV  H2   C4   C5   110.05  3.000
 8PV  H3   C4   N3   108.04  3.000
 8PV  H2   C4   N3   110.74  3.000
 8PV  C5   C4   N3   110.96  3.000
 8PV  C10  C5   C6   118.93  3.000
 8PV  C10  C5   C4   120.35  3.000
 8PV  C6   C5   C4   120.72  3.000
 8PV  H4   C6   C7   119.68  3.000
 8PV  H4   C6   C5   119.68  3.000
 8PV  C7   C6   C5   120.64  3.000
 8PV  H5   C7   C8   120.13  3.000
 8PV  H5   C7   C6   119.79  3.000
 8PV  C8   C7   C6   120.08  3.000
 8PV  H6   C8   C9   120.17  3.000
 8PV  H6   C8   C7   120.18  3.000
 8PV  C9   C8   C7   119.65  3.000
 8PV  H7   C10  C9   119.70  3.000
 8PV  H7   C10  C5   119.74  3.000
 8PV  C9   C10  C5   120.56  3.000
 8PV  H8   C13  C14  119.01  3.000
 8PV  H8   C13  C12  119.65  3.000
 8PV  C14  C13  C12  121.34  3.000
 8PV  C30  C15  N16  119.35  3.000
 8PV  C30  C15  C14  118.31  3.000
 8PV  N16  C15  C14  122.32  3.000
 8PV  H10  C17  H9   107.05  3.000
 8PV  H10  C17  C18  107.26  3.000
 8PV  H9   C17  C18  109.38  3.000
 8PV  H10  C17  N16  110.17  3.000
 8PV  H9   C17  N16  112.24  3.000
 8PV  C18  C17  N16  110.56  3.000
 8PV  N21  C20  N19  109.00  3.000
 8PV  N21  C20  C24  125.37  3.000
 8PV  N19  C20  C24  125.63  3.000
 8PV  C29  C24  C25  117.78  3.000
 8PV  C29  C24  C20  119.85  3.000
 8PV  C25  C24  C20  122.37  3.000
 8PV  H11  C26  N27  116.74  3.000
 8PV  H11  C26  C25  119.56  3.000
 8PV  N27  C26  C25  123.70  3.000
 8PV  H12  C28  C29  119.67  3.000
 8PV  H12  C28  N27  116.61  3.000
 8PV  C29  C28  N27  123.71  3.000
 8PV  C11  C2   O1   121.50  3.000
 8PV  O1   C2   N3   123.12  3.000
 8PV  C11  C2   N3   115.38  3.000
 8PV  H13  C9   C10  119.76  3.000
 8PV  H13  C9   C8   120.09  3.000
 8PV  C10  C9   C8   120.14  3.000
 8PV  C30  C11  C12  120.20  3.000
 8PV  C12  C11  C2   122.03  3.000
 8PV  C30  C11  C2   117.75  3.000
 8PV  H14  C12  C11  121.44  3.000
 8PV  H14  C12  C13  119.66  3.000
 8PV  C11  C12  C13  118.88  3.000
 8PV  H15  C14  C15  120.98  3.000
 8PV  H15  C14  C13  118.85  3.000
 8PV  C15  C14  C13  120.16  3.000
 8PV  N22  C18  N19  109.29  3.000
 8PV  N22  C18  C17  126.42  3.000
 8PV  N19  C18  C17  124.29  3.000
 8PV  H17  N19  C18  126.34  3.000
 8PV  H17  N19  C20  127.94  3.000
 8PV  C18  N19  C20  105.69  3.000
 8PV  N22  N21  C20  108.10  3.000
 8PV  N21  N22  C18  107.93  3.000
 8PV  H18  C25  C26  118.89  3.000
 8PV  H18  C25  C24  122.39  3.000
 8PV  C26  C25  C24  118.72  3.000
 8PV  C28  N27  C26  117.36  3.000
 8PV  H19  C29  C28  120.20  3.000
 8PV  H19  C29  C24  121.08  3.000
 8PV  C28  C29  C24  118.73  3.000
 8PV  H20  C30  C11  119.63  3.000
 8PV  H20  C30  C15  119.28  3.000
 8PV  C11  C30  C15  121.08  3.000
 8PV  H16  N16  C17  115.61  3.000
 8PV  H16  N16  C15  114.68  3.000
 8PV  C17  N16  C15  120.65  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
 8PV  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 8PV  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 8PV  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 8PV  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 8PV  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 8PV  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 8PV  CONST_07  C30  C15  C14  C13     0.00   0.0  0
 8PV  CONST_08  C30  C11  C12  C13     0.00   0.0  0
 8PV  CONST_09  C12  C11  C30  C15     0.00   0.0  0
 8PV  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 8PV  CONST_11  N22  C18  N19  C20     0.00   0.0  0
 8PV  CONST_12  C26  C25  C24  C20   180.00   0.0  0
 8PV  CONST_13  C28  C29  C24  C20   180.00   0.0  0
 8PV  CONST_14  C18  N22  N21  C20     0.00   0.0  0
 8PV  CONST_15  N27  C26  C25  C24     0.00   0.0  0
 8PV  CONST_16  C18  N19  C20  C24   180.00   0.0  0
 8PV  CONST_17  N22  N21  C20  C24   180.00   0.0  0
 8PV  CONST_18  N27  C28  C29  C24     0.00   0.0  0
 8PV  CONST_19  C29  C24  C25  C26     0.00   0.0  0
 8PV  CONST_20  C29  C28  N27  C26     0.00   0.0  0
 8PV  CONST_21  C25  C26  N27  C28     0.00   0.0  0
 8PV  CONST_22  C25  C24  C29  C28     0.00   0.0  0
 8PV  CONST_23  C14  C15  C30  C11     0.00   0.0  0
 8PV  CONST_24  C14  C13  C12  C11     0.00   0.0  0
 8PV  CONST_25  N21  C20  N19  C18     0.00   0.0  0
 8PV  CONST_26  N21  N22  C18  N19     0.00   0.0  0
 8PV  CONST_27  C25  C24  C20  N19     0.00   0.0  0
 8PV  CONST_28  C29  C24  C20  N19   180.00   0.0  0
 8PV  CONST_29  N22  N21  C20  N19     0.00   0.0  0
 8PV  CONST_30  C25  C24  C20  N21   180.00   0.0  0
 8PV  CONST_31  C29  C24  C20  N21     0.00   0.0  0
 8PV  CONST_32  C7   C6   C5   C4    180.00   0.0  0
 8PV  CONST_33  C9   C10  C5   C4    180.00   0.0  0
 8PV  CONST_34  N16  C15  C14  C13   180.00   0.0  0
 8PV  CONST_35  C2   C11  C12  C13   180.00   0.0  0
 8PV  CONST_36  C2   C11  C30  C15   180.00   0.0  0
 8PV  CONST_37  C20  N19  C18  C17   180.00   0.0  0
 8PV  CONST_38  N21  N22  C18  C17   180.00   0.0  0
 8PV  CONST_39  N16  C15  C30  C11   180.00   0.0  0
 8PV  CONST_40  H5   C7   C6   C5    180.00   0.0  0
 8PV  CONST_41  H13  C9   C10  C5    180.00   0.0  0
 8PV  CONST_42  H6   C8   C7   C6    180.00   0.0  0
 8PV  CONST_43  H7   C10  C5   C6    180.00   0.0  0
 8PV  CONST_44  H4   C6   C7   C8    180.00   0.0  0
 8PV  CONST_45  H8   C13  C14  C15   180.00   0.0  0
 8PV  CONST_46  H18  C25  C24  C20     0.00   0.0  0
 8PV  CONST_47  H19  C29  C24  C20     0.00   0.0  0
 8PV  CONST_48  H11  C26  C25  C24   180.00   0.0  0
 8PV  CONST_49  H17  N19  C20  C24     0.00   0.0  0
 8PV  CONST_50  H12  C28  C29  C24   180.00   0.0  0
 8PV  CONST_51  H20  C30  C11  C12   180.00   0.0  0
 8PV  CONST_52  H15  C14  C13  C12   180.00   0.0  0
 8PV  CONST_53  H14  C12  C13  C14   180.00   0.0  0
 8PV  CONST_54  C30  C15  N16  C17   180.00   0.0  0
 8PV  CONST_57  C11  C2   N3   C4    180.00   0.0  0
 8PV  CONST_58  H1   N3   C2   C11     0.00   0.0  0
 8PV  CONST_59  O1   C2   N3   C4      0.00   0.0  0
 8PV  Var_01    C6   C5   C4   N3    123.58  30.0  3
 8PV  Var_02    C30  C11  C2   N3   -150.74  30.0  2
 8PV  Var_03    C18  C17  N16  C15  -175.89  30.0  1
 8PV  Var_04    N19  C18  C17  N16    76.48  30.0  2
 8PV  Var_05    C2   N3   C4   C5    146.19  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
 8PV  plan-1  C17  0.020
 8PV  plan-1  C20  0.020
 8PV  plan-1  C24  0.020
 8PV  plan-1  C18  0.020
 8PV  plan-1  N19  0.020
 8PV  plan-1  N21  0.020
 8PV  plan-1  N22  0.020
 8PV  plan-1  H17  0.020
 8PV  plan-2  C4   0.020
 8PV  plan-2  C5   0.020
 8PV  plan-2  C6   0.020
 8PV  plan-2  C7   0.020
 8PV  plan-2  C8   0.020
 8PV  plan-2  C10  0.020
 8PV  plan-2  C9   0.020
 8PV  plan-2  H4   0.020
 8PV  plan-2  H5   0.020
 8PV  plan-2  H6   0.020
 8PV  plan-2  H7   0.020
 8PV  plan-2  H13  0.020
 8PV  plan-3  C13  0.020
 8PV  plan-3  C15  0.020
 8PV  plan-3  C2   0.020
 8PV  plan-3  C11  0.020
 8PV  plan-3  C12  0.020
 8PV  plan-3  C14  0.020
 8PV  plan-3  C30  0.020
 8PV  plan-3  H8   0.020
 8PV  plan-3  H14  0.020
 8PV  plan-3  H15  0.020
 8PV  plan-3  H20  0.020
 8PV  plan-3  N16  0.020
 8PV  plan-4  C20  0.020
 8PV  plan-4  C24  0.020
 8PV  plan-4  C26  0.020
 8PV  plan-4  C28  0.020
 8PV  plan-4  C25  0.020
 8PV  plan-4  N27  0.020
 8PV  plan-4  C29  0.020
 8PV  plan-4  H11  0.020
 8PV  plan-4  H12  0.020
 8PV  plan-4  H18  0.020
 8PV  plan-4  H19  0.020
 8PV  plan-5  N3   0.020
 8PV  plan-5  C4   0.020
 8PV  plan-5  C2   0.020
 8PV  plan-5  C11  0.020
 8PV  plan-5  H1   0.020
 8PV  plan-5  O1   0.020
 8PV  plan-6  C15  0.020
 8PV  plan-6  C17  0.020
 8PV  plan-6  H16  0.020
 8PV  plan-6  N16  0.020

