# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:19:17 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(CNn2cnnc2)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
 NVD  NVD  N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine  ligand  31  16  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NVD
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
 NVD  N1   N  NT    0  -0.504   4.4220  -0.0065  -0.2117
 NVD  N3   N  NR5   0  -0.277  -3.2684  -0.0144  -0.3316
 NVD  C4   C  CR16  0  -0.349   2.2998   1.1583  -0.2080
 NVD  C5   C  CR16  0  -0.263   0.9418   1.1641   0.0483
 NVD  C6   C  CR6   0   0.040   0.2865   0.0490   0.5654
 NVD  C7   C  CH2   0  -0.350  -1.1917   0.0631   0.8111
 NVD  C8   C  CR15  0   0.097  -4.0660   1.0143  -0.6930
 NVD  C10  C  CR16  0  -0.283   1.0522  -1.0857   0.8068
 NVD  C1   C  CH3   0  -0.535   5.0700   1.1590  -0.7634
 NVD  C11  C  CR16  0  -0.351   2.4141  -1.1171   0.5562
 NVD  C2   C  CH3   0  -0.535   5.1800  -1.2143   0.0075
 NVD  C3   C  CR6   0   0.387   3.0804   0.0099   0.0384
 NVD  C9   C  CR15  0   0.079  -4.1048  -0.9386   0.2005
 NVD  N2   N  NC1   0  -0.466  -1.8944  -0.0360  -0.4737
 NVD  N4   N  N     0  -0.329  -5.3037   0.7385  -0.4067
 NVD  N5   N  N     0  -0.323  -5.3283  -0.5018   0.1544
 NVD  H1   H  HCR6  0   0.264   2.7508   2.0577  -0.6024
 NVD  H2   H  HCR6  0   0.245   0.3794   2.0677  -0.1585
 NVD  H3   H  HCH2  0   0.240  -1.4648  -0.7473   1.4969
 NVD  H4   H  HCH2  0   0.258  -1.4987   1.0019   1.2761
 NVD  H5   H  HCR5  0   0.306  -3.6911   1.9176  -1.1472
 NVD  H6   H  HCR6  0   0.246   0.5789  -1.9757   1.2063
 NVD  H7   H  HCH3  0   0.231   4.6645   1.4385  -1.7405
 NVD  H8   H  HCH3  0   0.233   4.9834   2.0286  -0.1054
 NVD  H9   H  HCH3  0   0.256   6.1286   0.9534  -0.8939
 NVD  H10  H  HCR6  0   0.264   2.9558  -2.0276   0.7719
 NVD  H11  H  HCH3  0   0.256   6.2182  -1.0421  -0.2622
 NVD  H12  H  HCH3  0   0.232   5.1595  -1.5296   1.0547
 NVD  H13  H  HCH3  0   0.231   4.8149  -2.0494  -0.5984
 NVD  H14  H  HCR5  0   0.312  -3.7769  -1.8922   0.5844
 NVD  H15  H  HNC1  0   0.389  -1.6361  -0.8877  -0.9582

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
 NVD  N5   C9   aromatic  1.300  0.020  1.300
 NVD  N5   N4   aromatic  1.361  0.020  1.361
 NVD  C9   N3   aromatic  1.355  0.020  1.355
 NVD  N4   C8   aromatic  1.300  0.020  1.300
 NVD  N3   C8   aromatic  1.351  0.020  1.351
 NVD  N3   N2   single    1.382  0.020  1.382
 NVD  N2   C7   single    1.468  0.020  1.468
 NVD  C7   C6   single    1.499  0.020  1.499
 NVD  C10  C6   aromatic  1.390  0.020  1.390
 NVD  C10  C11  aromatic  1.385  0.020  1.385
 NVD  C6   C5   aromatic  1.393  0.020  1.393
 NVD  C11  C3   aromatic  1.408  0.020  1.408
 NVD  C5   C4   aromatic  1.382  0.020  1.382
 NVD  C3   C4   aromatic  1.410  0.020  1.410
 NVD  C3   N1   single    1.365  0.020  1.365
 NVD  C1   N1   single    1.443  0.020  1.443
 NVD  N1   C2   single    1.443  0.020  1.443
 NVD  C4   H1   single    0.930  0.020  1.080
 NVD  C5   H2   single    0.930  0.020  1.080
 NVD  C7   H3   single    0.970  0.020  1.090
 NVD  C7   H4   single    0.970  0.020  1.090
 NVD  C8   H5   single    0.930  0.020  1.080
 NVD  C10  H6   single    0.930  0.020  1.080
 NVD  C1   H7   single    0.970  0.020  1.090
 NVD  C1   H8   single    0.970  0.020  1.090
 NVD  C1   H9   single    0.970  0.020  1.090
 NVD  C11  H10  single    0.930  0.020  1.080
 NVD  C2   H11  single    0.970  0.020  1.090
 NVD  C2   H12  single    0.970  0.020  1.090
 NVD  C2   H13  single    0.970  0.020  1.090
 NVD  C9   H14  single    0.930  0.020  1.080
 NVD  N2   H15  single    0.890  0.020  1.040

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
 NVD  C3   N1   C2   119.91  3.000
 NVD  C2   N1   C1   119.89  3.000
 NVD  C3   N1   C1   120.12  3.000
 NVD  N2   N3   C9   130.05  3.000
 NVD  N2   N3   C8   124.86  3.000
 NVD  C9   N3   C8   105.07  3.000
 NVD  H1   C4   C3   120.69  3.000
 NVD  H1   C4   C5   118.32  3.000
 NVD  C3   C4   C5   120.99  3.000
 NVD  H2   C5   C6   119.60  3.000
 NVD  H2   C5   C4   118.54  3.000
 NVD  C6   C5   C4   121.86  3.000
 NVD  C10  C6   C7   121.51  3.000
 NVD  C10  C6   C5   117.31  3.000
 NVD  C7   C6   C5   121.16  3.000
 NVD  H4   C7   H3   107.41  3.000
 NVD  H4   C7   N2   107.23  3.000
 NVD  H3   C7   N2   112.24  3.000
 NVD  H4   C7   C6   110.82  3.000
 NVD  H3   C7   C6   109.96  3.000
 NVD  N2   C7   C6   109.15  3.000
 NVD  H5   C8   N4   126.98  3.000
 NVD  H5   C8   N3   123.05  3.000
 NVD  N4   C8   N3   109.98  3.000
 NVD  H6   C10  C11  118.50  3.000
 NVD  H6   C10  C6   119.58  3.000
 NVD  C11  C10  C6   121.92  3.000
 NVD  H9   C1   H8   107.45  3.000
 NVD  H9   C1   H7   107.59  3.000
 NVD  H8   C1   H7   107.74  3.000
 NVD  H9   C1   N1   109.31  3.000
 NVD  H8   C1   N1   112.12  3.000
 NVD  H7   C1   N1   112.41  3.000
 NVD  H10  C11  C3   120.69  3.000
 NVD  H10  C11  C10  118.40  3.000
 NVD  C3   C11  C10  120.91  3.000
 NVD  H13  C2   H12  107.69  3.000
 NVD  H13  C2   H11  107.59  3.000
 NVD  H12  C2   H11  107.53  3.000
 NVD  H13  C2   N1   112.30  3.000
 NVD  H12  C2   N1   112.15  3.000
 NVD  H11  C2   N1   109.37  3.000
 NVD  C11  C3   C4   117.01  3.000
 NVD  C4   C3   N1   121.46  3.000
 NVD  C11  C3   N1   121.53  3.000
 NVD  H14  C9   N5   126.56  3.000
 NVD  H14  C9   N3   123.70  3.000
 NVD  N5   C9   N3   109.74  3.000
 NVD  H15  N2   C7   110.69  3.000
 NVD  H15  N2   N3   108.41  3.000
 NVD  C7   N2   N3   112.65  3.000
 NVD  N5   N4   C8   107.53  3.000
 NVD  N4   N5   C9   107.68  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
 NVD  CONST_01  N4   N5   C9   N3      0.00   0.0  0
 NVD  CONST_02  N5   N4   C8   N3      0.00   0.0  0
 NVD  CONST_03  C10  C6   C5   C4      0.00   0.0  0
 NVD  CONST_04  C10  C11  C3   C4      0.00   0.0  0
 NVD  CONST_05  C11  C10  C6   C5      0.00   0.0  0
 NVD  CONST_06  C11  C3   C4   C5      0.00   0.0  0
 NVD  CONST_07  C3   C11  C10  C6      0.00   0.0  0
 NVD  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 NVD  CONST_09  C9   N5   N4   C8      0.00   0.0  0
 NVD  CONST_10  N5   C9   N3   C8      0.00   0.0  0
 NVD  CONST_11  N4   C8   N3   C9      0.00   0.0  0
 NVD  CONST_12  C10  C11  C3   N1    180.00   0.0  0
 NVD  CONST_13  C5   C4   C3   N1    180.00   0.0  0
 NVD  CONST_14  C7   C6   C5   C4    180.00   0.0  0
 NVD  CONST_15  C11  C10  C6   C7    180.00   0.0  0
 NVD  CONST_16  N5   C9   N3   N2    180.00   0.0  0
 NVD  CONST_17  N4   C8   N3   N2    180.00   0.0  0
 NVD  CONST_18  H10  C11  C3   C4    180.00   0.0  0
 NVD  CONST_19  H6   C10  C6   C5    180.00   0.0  0
 NVD  CONST_20  H1   C4   C5   C6    180.00   0.0  0
 NVD  CONST_21  H14  C9   N3   C8    180.00   0.0  0
 NVD  CONST_22  H2   C5   C6   C10   180.00   0.0  0
 NVD  CONST_23  H5   C8   N3   C9    180.00   0.0  0
 NVD  CONST_24  C1   N1   C3   C4      0.00   0.0  0
 NVD  CONST_25  C2   N1   C3   C4    180.00   0.0  0
 NVD  CONST_28  C11  C3   N1   C1    180.00   0.0  0
 NVD  CONST_29  C2   N1   C3   C11     0.00   0.0  0
 NVD  Var_01    C6   C7   N2   N3   -179.33  30.0  3
 NVD  Var_02    N2   C7   C6   C5     74.55  30.0  2
 NVD  Var_03    H7   C1   N1   C3    -60.40  30.0  3
 NVD  Var_04    H11  C2   N1   C3    178.92  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
 NVD  plan-1  N3   0.020
 NVD  plan-1  C8   0.020
 NVD  plan-1  C9   0.020
 NVD  plan-1  N2   0.020
 NVD  plan-1  N4   0.020
 NVD  plan-1  N5   0.020
 NVD  plan-1  H5   0.020
 NVD  plan-1  H14  0.020
 NVD  plan-2  N1   0.020
 NVD  plan-2  C4   0.020
 NVD  plan-2  C5   0.020
 NVD  plan-2  C6   0.020
 NVD  plan-2  C7   0.020
 NVD  plan-2  C10  0.020
 NVD  plan-2  C11  0.020
 NVD  plan-2  C3   0.020
 NVD  plan-2  H1   0.020
 NVD  plan-2  H2   0.020
 NVD  plan-2  H6   0.020
 NVD  plan-2  H10  0.020
 NVD  plan-3  N1   0.020
 NVD  plan-3  C1   0.020
 NVD  plan-3  C2   0.020
 NVD  plan-3  C3   0.020
 NVD  plan-4  N3   0.020
 NVD  plan-4  C7   0.020
 NVD  plan-4  N2   0.020
 NVD  plan-4  H15  0.020

