# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 03:04:09 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: 2-(1~{H}-1,2,4-triazol-5-ylsulfanyl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCSc1[nH]ncn1
#
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
 HB3  HB3  "2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine"
  ligand  17  9  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HB3
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
 HB3  C1  C  CH2   0  -0.277  -21.9794  -7.8917  41.6637
 HB3  C2  C  CH2   0  -0.587  -22.4662  -8.0314  40.2336
 HB3  C3  C  CR5   0   0.283  -20.1351  -7.0442  39.0805
 HB3  C4  C  CR15  0  -0.008  -18.0723  -6.8008  38.8796
 HB3  N1  N  NH2   0  -0.791  -22.4114  -6.6354  42.2465
 HB3  N2  N  N     0  -0.453  -19.2298  -6.1059  38.9023
 HB3  N3  N  N     0  -0.243  -18.2070  -8.0930  39.0432
 HB3  N4  N  NR15  0  -0.438  -19.5314  -8.2359  39.1574
 HB3  S1  S  S2    0   0.062  -21.8483  -6.7339  39.1110
 HB3  H1  H  HCH2  0   0.247  -22.4289  -8.7112  42.2298
 HB3  H2  H  HCH2  0   0.211  -20.8940  -8.0558  41.7002
 HB3  H3  H  HCH2  0   0.298  -23.5492  -7.9066  40.1884
 HB3  H4  H  HCH2  0   0.289  -22.2395  -9.0156  39.8240
 HB3  H5  H  HCR5  0   0.274  -17.1061  -6.3374  38.7491
 HB3  H6  H  HNH2  0   0.353  -22.1643  -6.6220  43.2275
 HB3  H7  H  HNH2  0   0.343  -21.8977  -5.8718  41.8243
 HB3  H8  H  HNR5  0   0.437  -19.9376  -9.1512  39.2830

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
 HB3  N2  C4  aromatic  1.350  0.020  1.350
 HB3  N2  C3  aromatic  1.316  0.020  1.316
 HB3  C4  N3  aromatic  1.309  0.020  1.309
 HB3  S1  C3  single    1.741  0.020  1.741
 HB3  S1  C2  single    1.824  0.020  1.824
 HB3  C3  N4  aromatic  1.338  0.020  1.338
 HB3  N3  N4  aromatic  1.337  0.020  1.337
 HB3  C2  C1  single    1.517  0.020  1.517
 HB3  C1  N1  single    1.451  0.020  1.451
 HB3  C1  H1  single    0.970  0.020  1.090
 HB3  C1  H2  single    0.970  0.020  1.090
 HB3  C2  H3  single    0.970  0.020  1.090
 HB3  C2  H4  single    0.970  0.020  1.090
 HB3  C4  H5  single    0.930  0.020  1.080
 HB3  N1  H6  single    0.890  0.020  1.040
 HB3  N1  H7  single    0.890  0.020  1.040
 HB3  N4  H8  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
 HB3  H2  C1  H1  106.09  3.000
 HB3  H2  C1  N1  114.23  3.000
 HB3  H1  C1  N1  108.59  3.000
 HB3  H2  C1  C2  109.55  3.000
 HB3  H1  C1  C2  106.69  3.000
 HB3  N1  C1  C2  111.28  3.000
 HB3  H4  C2  H3  107.11  3.000
 HB3  H4  C2  S1  109.92  3.000
 HB3  H3  C2  S1  103.26  3.000
 HB3  H4  C2  C1  111.76  3.000
 HB3  H3  C2  C1  110.30  3.000
 HB3  S1  C2  C1  113.95  3.000
 HB3  S1  C3  N4  126.98  3.000
 HB3  N4  C3  N2  109.41  3.000
 HB3  S1  C3  N2  123.52  3.000
 HB3  H5  C4  N3  122.06  3.000
 HB3  H5  C4  N2  123.25  3.000
 HB3  N3  C4  N2  114.68  3.000
 HB3  H7  N1  H6  105.69  3.000
 HB3  H7  N1  C1  109.54  3.000
 HB3  H6  N1  C1  109.16  3.000
 HB3  C4  N2  C3  103.01  3.000
 HB3  N4  N3  C4  102.60  3.000
 HB3  H8  N4  N3  120.42  3.000
 HB3  H8  N4  C3  129.29  3.000
 HB3  N3  N4  C3  110.29  3.000
 HB3  C3  S1  C2  102.55  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
 HB3  CONST_01  N3  C4  N2  C3     0.00   0.0  0
 HB3  CONST_02  C4  N3  N4  C3     0.00   0.0  0
 HB3  CONST_03  N4  C3  N2  C4     0.00   0.0  0
 HB3  CONST_04  N4  N3  C4  N2     0.00   0.0  0
 HB3  CONST_05  N3  N4  C3  N2     0.00   0.0  0
 HB3  CONST_06  S1  C3  N2  C4   180.00   0.0  0
 HB3  CONST_07  S1  C3  N4  N3   180.00   0.0  0
 HB3  CONST_08  H5  C4  N2  C3   180.00   0.0  0
 HB3  CONST_09  H8  N4  N3  C4   180.00   0.0  0
 HB3  CONST_10  H8  N4  C3  N2   180.00   0.0  0
 HB3  CONST_11  H5  C4  N3  N4   180.00   0.0  0
 HB3  Var_01    N2  C3  S1  C2  -149.86  30.0  2
 HB3  Var_02    N4  C3  S1  C2    33.94  30.0  2
 HB3  Var_03    C3  S1  C2  C1    65.42  30.0  1
 HB3  Var_04    H3  C2  S1  C3  -174.92  30.0  3
 HB3  Var_05    H4  C2  S1  C3   -60.91  30.0  3
 HB3  Var_06    S1  C2  C1  N1    60.81  30.0  1
 HB3  Var_07    H6  N1  C1  C2   173.46  30.0  3
 HB3  Var_08    H7  N1  C1  C2   -71.26  30.0  3
 HB3  Var_09    H3  C2  C1  N1   -54.78  30.0  1
 HB3  Var_10    H4  C2  C1  N1  -173.82  30.0  1
 HB3  Var_11    H1  C1  C2  S1   179.10  30.0  3
 HB3  Var_12    H2  C1  C2  S1   -66.47  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
 HB3  plan-1  C3  0.020
 HB3  plan-1  C4  0.020
 HB3  plan-1  N2  0.020
 HB3  plan-1  N3  0.020
 HB3  plan-1  N4  0.020
 HB3  plan-1  S1  0.020
 HB3  plan-1  H5  0.020
 HB3  plan-1  H8  0.020

