# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:26:25 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2
#
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
 RUV  RUV  4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide  ligand  29  18  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RUV
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
 RUV  N1   N  NH1   0  -0.738   4.0965  -0.6144   0.0558
 RUV  N3   N  NR5   0  -0.259  -3.6366  -0.3207   0.1513
 RUV  C4   C  CR16  0  -0.303   2.2433   0.9475  -0.4154
 RUV  C5   C  CR16  0  -0.252   0.8768   1.1322  -0.5235
 RUV  C6   C  CR6   0  -0.059  -0.0218   0.0951  -0.2902
 RUV  C7   C  CR16  0  -0.268   0.4863  -1.1628   0.0352
 RUV  C8   C  CR16  0  -0.335   1.8469  -1.3629   0.1358
 RUV  C10  C  CR15  0   0.107  -4.4892  -0.9051  -0.7265
 RUV  C11  C  CR15  0   0.106  -4.3990   0.5308   0.8822
 RUV  C2   C  C     0   0.522   5.1849   0.1946  -0.0847
 RUV  C3   C  CR6   0   0.387   2.7469  -0.3133  -0.0799
 RUV  N2   N  NC1   0  -0.558  -2.2957  -0.5026   0.2217
 RUV  N4   N  N     0  -0.317  -5.6879  -0.4531  -0.5308
 RUV  N5   N  N     0  -0.317  -5.6308   0.4545   0.4869
 RUV  O1   O  O     0  -0.463   5.1166   1.3733  -0.3778
 RUV  O2   O  O     0  -0.438  -1.9138   1.3050  -1.0682
 RUV  H1   H  HNH1  0   0.419   4.2902  -1.5734   0.3006
 RUV  H2   H  HCR6  0   0.290   2.9023   1.7805  -0.5921
 RUV  H3   H  HCR6  0   0.269   0.5063   2.1136  -0.7877
 RUV  H4   H  HCR6  0   0.270  -0.1650  -2.0137   0.1878
 RUV  H5   H  HCR6  0   0.282   2.2201  -2.3491   0.3829
 RUV  H6   H  HCR5  0   0.317  -4.1777  -1.6352  -1.4565
 RUV  H7   H  HCH3  0   0.255   6.4173  -1.5512   0.3891
 RUV  H8   H  HCH3  0   0.276   7.1349  -0.3795  -0.7213
 RUV  H9   H  HCH3  0   0.276   7.0126   0.0007   0.9883
 RUV  H10  H  HCR5  0   0.318  -4.0049   1.1528   1.6704
 RUV  H11  H  HNC1  0   0.442  -1.9705  -1.1405   0.9324
 RUV  C9   C  C     0   0.550  -1.4685   0.3753  -0.4287
 RUV  C1   C  CH3   0  -0.783   6.5035  -0.4914   0.1596

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
 RUV  N5   N4   aromatic  1.365  0.020  1.365
 RUV  N5   C11  aromatic  1.296  0.020  1.296
 RUV  N4   C10  aromatic  1.296  0.020  1.296
 RUV  C11  N3   aromatic  1.357  0.020  1.357
 RUV  C10  N3   aromatic  1.356  0.020  1.356
 RUV  N3   N2   single    1.355  0.020  1.355
 RUV  N2   C9   single    1.370  0.020  1.370
 RUV  C9   O2   double    1.213  0.020  1.213
 RUV  C9   C6   single    1.480  0.020  1.480
 RUV  C6   C5   aromatic  1.392  0.020  1.392
 RUV  C6   C7   aromatic  1.395  0.020  1.395
 RUV  C5   C4   aromatic  1.383  0.020  1.383
 RUV  C7   C8   aromatic  1.379  0.020  1.379
 RUV  C4   C3   aromatic  1.398  0.020  1.398
 RUV  C8   C3   aromatic  1.399  0.020  1.399
 RUV  C3   N1   single    1.389  0.020  1.389
 RUV  N1   C2   single    1.363  0.020  1.363
 RUV  C2   O1   double    1.217  0.020  1.217
 RUV  C2   C1   single    1.506  0.020  1.506
 RUV  N1   H1   single    0.860  0.020  1.020
 RUV  C4   H2   single    0.930  0.020  1.080
 RUV  C5   H3   single    0.930  0.020  1.080
 RUV  C7   H4   single    0.930  0.020  1.080
 RUV  C8   H5   single    0.930  0.020  1.080
 RUV  C10  H6   single    0.930  0.020  1.080
 RUV  C1   H7   single    0.970  0.020  1.090
 RUV  C1   H8   single    0.970  0.020  1.090
 RUV  C1   H9   single    0.970  0.020  1.090
 RUV  C11  H10  single    0.930  0.020  1.080
 RUV  N2   H11  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
 RUV  H1   N1   C3   114.60  3.000
 RUV  H1   N1   C2   115.85  3.000
 RUV  C3   N1   C2   129.55  3.000
 RUV  N2   N3   C11  127.76  3.000
 RUV  N2   N3   C10  126.73  3.000
 RUV  C11  N3   C10  105.42  3.000
 RUV  H2   C4   C3   121.10  3.000
 RUV  H2   C4   C5   119.24  3.000
 RUV  C3   C4   C5   119.66  3.000
 RUV  H3   C5   C6   119.72  3.000
 RUV  H3   C5   C4   118.60  3.000
 RUV  C6   C5   C4   121.68  3.000
 RUV  C9   C6   C7   123.27  3.000
 RUV  C7   C6   C5   118.41  3.000
 RUV  C9   C6   C5   118.31  3.000
 RUV  H4   C7   C8   118.00  3.000
 RUV  H4   C7   C6   121.50  3.000
 RUV  C8   C7   C6   120.48  3.000
 RUV  H5   C8   C3   119.77  3.000
 RUV  H5   C8   C7   119.26  3.000
 RUV  C3   C8   C7   120.97  3.000
 RUV  H6   C10  N4   127.26  3.000
 RUV  H6   C10  N3   123.25  3.000
 RUV  N4   C10  N3   109.48  3.000
 RUV  H10  C11  N5   127.17  3.000
 RUV  H10  C11  N3   123.39  3.000
 RUV  N5   C11  N3   109.44  3.000
 RUV  O1   C2   C1   121.98  3.000
 RUV  C1   C2   N1   114.32  3.000
 RUV  O1   C2   N1   123.71  3.000
 RUV  C8   C3   C4   118.79  3.000
 RUV  C8   C3   N1   116.56  3.000
 RUV  C4   C3   N1   124.65  3.000
 RUV  H11  N2   C9   123.01  3.000
 RUV  H11  N2   N3   116.14  3.000
 RUV  C9   N2   N3   119.13  3.000
 RUV  N5   N4   C10  107.80  3.000
 RUV  N4   N5   C11  107.85  3.000
 RUV  O2   C9   N2   121.30  3.000
 RUV  O2   C9   C6   123.59  3.000
 RUV  N2   C9   C6   115.11  3.000
 RUV  H9   C1   H8   107.32  3.000
 RUV  H9   C1   H7   108.45  3.000
 RUV  H8   C1   H7   108.46  3.000
 RUV  H9   C1   C2   109.06  3.000
 RUV  H8   C1   C2   109.23  3.000
 RUV  H7   C1   C2   114.11  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
 RUV  CONST_01  N4   N5   C11  N3      0.00   0.0  0
 RUV  CONST_02  N5   N4   C10  N3      0.00   0.0  0
 RUV  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 RUV  CONST_04  C7   C8   C3   C4      0.00   0.0  0
 RUV  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 RUV  CONST_06  C8   C3   C4   C5      0.00   0.0  0
 RUV  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 RUV  CONST_08  C3   C8   C7   C6      0.00   0.0  0
 RUV  CONST_09  C11  N5   N4   C10     0.00   0.0  0
 RUV  CONST_10  N5   C11  N3   C10     0.00   0.0  0
 RUV  CONST_11  N4   C10  N3   C11     0.00   0.0  0
 RUV  CONST_12  C5   C4   C3   N1    180.00   0.0  0
 RUV  CONST_13  C7   C8   C3   N1    180.00   0.0  0
 RUV  CONST_14  C9   C6   C5   C4    180.00   0.0  0
 RUV  CONST_15  C9   C6   C7   C8    180.00   0.0  0
 RUV  CONST_16  N5   C11  N3   N2    180.00   0.0  0
 RUV  CONST_17  N4   C10  N3   N2    180.00   0.0  0
 RUV  CONST_18  H5   C8   C3   C4    180.00   0.0  0
 RUV  CONST_19  H4   C7   C6   C5    180.00   0.0  0
 RUV  CONST_20  H2   C4   C5   C6    180.00   0.0  0
 RUV  CONST_21  H3   C5   C6   C7    180.00   0.0  0
 RUV  CONST_22  H10  C11  N3   C10   180.00   0.0  0
 RUV  CONST_23  H6   C10  N3   C11   180.00   0.0  0
 RUV  CONST_24  C6   C9   N2   N3    180.00   0.0  0
 RUV  CONST_25  C2   N1   C3   C4      0.00   0.0  0
 RUV  CONST_26  C2   N1   C3   C8    180.00   0.0  0
 RUV  CONST_29  H1   N1   C3   C4    180.00   0.0  0
 RUV  CONST_31  O2   C9   N2   N3      0.00   0.0  0
 RUV  CONST_32  C3   N1   C2   C1    180.00   0.0  0
 RUV  CONST_33  O1   C2   N1   C3      0.00   0.0  0
 RUV  Var_01    N2   C9   C6   C5   -159.21  30.0  2
 RUV  Var_02    H7   C1   C2   N1      1.64  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
 RUV  plan-1  N3   0.020
 RUV  plan-1  C10  0.020
 RUV  plan-1  C11  0.020
 RUV  plan-1  N2   0.020
 RUV  plan-1  N4   0.020
 RUV  plan-1  N5   0.020
 RUV  plan-1  H6   0.020
 RUV  plan-1  H10  0.020
 RUV  plan-2  N1   0.020
 RUV  plan-2  C4   0.020
 RUV  plan-2  C5   0.020
 RUV  plan-2  C6   0.020
 RUV  plan-2  C7   0.020
 RUV  plan-2  C8   0.020
 RUV  plan-2  C3   0.020
 RUV  plan-2  H2   0.020
 RUV  plan-2  H3   0.020
 RUV  plan-2  H4   0.020
 RUV  plan-2  H5   0.020
 RUV  plan-2  C9   0.020
 RUV  plan-3  N1   0.020
 RUV  plan-3  C2   0.020
 RUV  plan-3  C3   0.020
 RUV  plan-3  O1   0.020
 RUV  plan-3  H1   0.020
 RUV  plan-3  C1   0.020
 RUV  plan-4  N3   0.020
 RUV  plan-4  C6   0.020
 RUV  plan-4  N2   0.020
 RUV  plan-4  O2   0.020
 RUV  plan-4  H11  0.020
 RUV  plan-4  C9   0.020

