# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 22:54:07 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: (1~{S})-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)c1ncnn1C
#
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
 H3L  H3L  "(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine"
  ligand  19  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 OK (reasonable std)
;

data_comp_H3L
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
 H3L  C2   C  CH1   0  -0.185   -8.8009  20.2777  40.9006
 H3L  C6   C  CR15  0  -0.023   -6.6023  18.2724  38.9461
 H3L  C1   C  CH3   0  -0.660   -8.0807  20.7046  42.1783
 H3L  C4   C  CR5   0   0.492   -7.8330  19.6147  39.9684
 H3L  N3   N  NH2   0  -0.788   -9.8649  19.3478  41.2328
 H3L  N5   N  N     0  -0.463   -7.5512  18.3289  39.9009
 H3L  N7   N  N     0  -0.266   -6.2832  19.4317  38.4255
 H3L  N8   N  NR5   0  -0.301   -7.0789  20.2828  39.0847
 H3L  H1   H  HCH1  0   0.240   -9.1697  21.1875  40.4049
 H3L  H2   H  HCR5  0   0.263   -6.1363  17.3535  38.6226
 H3L  H3   H  HCH3  0   0.242   -8.7796  21.1966  42.8565
 H3L  H4   H  HCH3  0   0.234   -7.6598  19.8373  42.6870
 H3L  H5   H  HCH3  0   0.238   -7.2750  21.4078  41.9684
 H3L  H6   H  HCH3  0   0.278   -6.3806  21.8657  37.9666
 H3L  H7   H  HCH3  0   0.265   -8.0314  22.0734  38.5674
 H3L  H8   H  HCH3  0   0.265   -6.6554  22.2524  39.6713
 H3L  H9   H  HNH2  0   0.353  -10.4962  19.7990  41.8834
 H3L  H10  H  HNH2  0   0.349  -10.4156  19.1411  40.4087
 H3L  C9   C  CH3   0  -0.534   -7.0386  21.7020  38.8138

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
 H3L  N7  C6   aromatic  1.310  0.020  1.310
 H3L  N7  N8   aromatic  1.339  0.020  1.339
 H3L  C6  N5   aromatic  1.347  0.020  1.347
 H3L  C9  N8   single    1.445  0.020  1.445
 H3L  N8  C4   aromatic  1.340  0.020  1.340
 H3L  N5  C4   aromatic  1.318  0.020  1.318
 H3L  C4  C2   single    1.498  0.020  1.498
 H3L  C2  N3   single    1.452  0.020  1.452
 H3L  C2  C1   single    1.528  0.020  1.528
 H3L  C2  H1   single    0.970  0.020  1.090
 H3L  C6  H2   single    0.930  0.020  1.080
 H3L  C1  H3   single    0.970  0.020  1.090
 H3L  C1  H4   single    0.970  0.020  1.090
 H3L  C1  H5   single    0.970  0.020  1.090
 H3L  C9  H6   single    0.970  0.020  1.090
 H3L  C9  H7   single    0.970  0.020  1.090
 H3L  C9  H8   single    0.970  0.020  1.090
 H3L  N3  H9   single    0.890  0.020  1.040
 H3L  N3  H10  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
 H3L  H1   C2  N3  112.78  3.000
 H3L  H1   C2  C4  107.59  3.000
 H3L  N3   C2  C4  109.42  3.000
 H3L  H1   C2  C1  107.70  3.000
 H3L  N3   C2  C1  109.46  3.000
 H3L  C4   C2  C1  109.85  3.000
 H3L  H2   C6  N7  121.92  3.000
 H3L  H2   C6  N5  123.49  3.000
 H3L  N7   C6  N5  114.59  3.000
 H3L  H5   C1  H4  108.52  3.000
 H3L  H5   C1  H3  107.60  3.000
 H3L  H4   C1  H3  108.42  3.000
 H3L  H5   C1  C2  111.58  3.000
 H3L  H4   C1  C2  110.49  3.000
 H3L  H3   C1  C2  110.12  3.000
 H3L  N8   C4  N5  109.41  3.000
 H3L  N5   C4  C2  126.98  3.000
 H3L  N8   C4  C2  123.58  3.000
 H3L  H10  N3  H9  105.95  3.000
 H3L  H10  N3  C2  110.07  3.000
 H3L  H9   N3  C2  108.58  3.000
 H3L  C4   N5  C6  103.16  3.000
 H3L  N8   N7  C6  102.83  3.000
 H3L  N7   N8  C9  121.02  3.000
 H3L  C9   N8  C4  128.96  3.000
 H3L  N7   N8  C4  110.01  3.000
 H3L  H8   C9  H7  109.09  3.000
 H3L  H8   C9  H6  108.98  3.000
 H3L  H7   C9  H6  108.96  3.000
 H3L  H8   C9  N8  111.01  3.000
 H3L  H7   C9  N8  110.62  3.000
 H3L  H6   C9  N8  108.14  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
 H3L  CONST_01  C4  N8  N7  C6     0.00   0.0  0
 H3L  CONST_02  N8  C4  N5  C6     0.00   0.0  0
 H3L  CONST_03  N7  C6  N5  C4     0.00   0.0  0
 H3L  CONST_04  N8  N7  C6  N5     0.00   0.0  0
 H3L  CONST_05  N7  N8  C4  N5     0.00   0.0  0
 H3L  CONST_06  N7  N8  C4  C2   180.00   0.0  0
 H3L  CONST_07  C6  N5  C4  C2   180.00   0.0  0
 H3L  CONST_08  C9  N8  N7  C6   180.00   0.0  0
 H3L  CONST_09  N5  C4  N8  C9   180.00   0.0  0
 H3L  CONST_10  H2  C6  N5  C4   180.00   0.0  0
 H3L  CONST_11  H2  C6  N7  N8   180.00   0.0  0
 H3L  Var_01    H6  C9  N8  C4  -174.45  30.0  2
 H3L  Var_02    H7  C9  N8  C4   -55.21  30.0  2
 H3L  Var_03    H8  C9  N8  C4    66.04  30.0  2
 H3L  Var_04    H6  C9  N8  N7     6.29  30.0  2
 H3L  Var_05    H7  C9  N8  N7   125.54  30.0  2
 H3L  Var_06    H8  C9  N8  N7  -113.21  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H3L  chir_01  C2  C4  N3  C1  negativ

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
 H3L  plan-1  C2  0.020
 H3L  plan-1  C6  0.020
 H3L  plan-1  C4  0.020
 H3L  plan-1  N5  0.020
 H3L  plan-1  N7  0.020
 H3L  plan-1  N8  0.020
 H3L  plan-1  H2  0.020
 H3L  plan-1  C9  0.020

