# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:39:27 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1nnc(O)c1C[C@H](N)C(O)=O
#
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
 HJ8  HJ8  '(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid'  ligand  25  14  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HJ8
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
 HJ8  N1   N  N      0  -0.345  -2.6841   1.3194  -0.3340
 HJ8  N3   N  NR5    0  -0.294  -1.7283  -0.5524  -0.1115
 HJ8  C4   C  CR5    0   0.323  -0.7840   0.3400   0.2597
 HJ8  C5   C  CR5    0   0.267  -1.4389   1.5402   0.0983
 HJ8  C6   C  CH2    0  -0.325  -1.6472  -2.0006  -0.0805
 HJ8  C7   C  CH3    0  -0.662  -1.9897  -2.5664   1.2863
 HJ8  C1   C  C      0   0.386   3.0452  -0.0252   0.1092
 HJ8  C2   C  CH1    0  -0.203   1.6156   0.1037  -0.4764
 HJ8  C3   C  CH2    0  -0.528   0.6072   0.0451   0.6841
 HJ8  N2   N  N      0  -0.131  -2.8533   0.0356  -0.4536
 HJ8  N4   N  NH2    0  -0.789   1.2609  -0.8794  -1.4841
 HJ8  O3   O  OH1    0  -0.629  -0.9244   2.7558   0.3250
 HJ8  H5   H  HCH2   0   0.271  -2.3363  -2.3707  -0.8377
 HJ8  H6   H  HCH2   0   0.271  -0.6430  -2.2774  -0.3926
 HJ8  H9   H  HCH3   0   0.236  -1.3018  -2.2104   2.0537
 HJ8  H7   H  HCH3   0   0.237  -3.0032  -2.2955   1.5809
 HJ8  H8   H  HCH3   0   0.244  -1.9248  -3.6536   1.2582
 HJ8  H10  H  HCH1   0   0.227   1.5297   1.0969  -0.9287
 HJ8  H12  H  HCH2   0   0.262   0.8983   0.7671   1.4479
 HJ8  H11  H  HCH2   0   0.252   0.6612  -0.9397   1.1580
 HJ8  H2   H  HNH2   0   0.340   1.7261  -0.6453  -2.3524
 HJ8  H3   H  HNH2   0   0.337   1.6692  -1.7655  -1.2067
 HJ8  H4   H  HOH1   0   0.475  -1.5971   3.4262   0.1571
 HJ8  O1   O  O      0  -0.602   3.6706  -1.0766  -0.1297
 HJ8  O2   O  OC    -1  -0.618   3.4374   0.9359   0.8011

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
 HJ8  N1  N2   aromatic  1.300  0.020  1.300
 HJ8  N1  C5   aromatic  1.336  0.020  1.336
 HJ8  N2  N3   aromatic  1.315  0.020  1.315
 HJ8  C7  C6   single    1.519  0.020  1.519
 HJ8  C5  O3   single    1.339  0.020  1.339
 HJ8  C5  C4   aromatic  1.377  0.020  1.377
 HJ8  N3  C6   single    1.451  0.020  1.451
 HJ8  N3  C4   aromatic  1.351  0.020  1.351
 HJ8  C4  C3   single    1.484  0.020  1.484
 HJ8  C3  C2   single    1.539  0.020  1.539
 HJ8  N4  C2   single    1.452  0.020  1.452
 HJ8  C2  C1   single    1.550  0.020  1.550
 HJ8  C1  O1   deloc     1.246  0.020  1.246
 HJ8  C1  O2   deloc     1.248  0.020  1.248
 HJ8  C6  H5   single    0.970  0.020  1.090
 HJ8  C6  H6   single    0.970  0.020  1.090
 HJ8  C7  H9   single    0.970  0.020  1.090
 HJ8  C7  H7   single    0.970  0.020  1.090
 HJ8  C7  H8   single    0.970  0.020  1.090
 HJ8  C2  H10  single    0.970  0.020  1.090
 HJ8  C3  H12  single    0.970  0.020  1.090
 HJ8  C3  H11  single    0.970  0.020  1.090
 HJ8  N4  H2   single    0.890  0.020  1.040
 HJ8  N4  H3   single    0.890  0.020  1.040
 HJ8  O3  H4   single    0.850  0.020  0.980

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
 HJ8  N2   N1  C5   108.31  3.000
 HJ8  N2   N3  C6   119.99  3.000
 HJ8  C6   N3  C4   127.91  3.000
 HJ8  N2   N3  C4   111.97  3.000
 HJ8  C3   C4  C5   130.75  3.000
 HJ8  C3   C4  N3   127.04  3.000
 HJ8  C5   C4  N3   102.19  3.000
 HJ8  O3   C5  C4   126.06  3.000
 HJ8  C4   C5  N1   109.70  3.000
 HJ8  O3   C5  N1   124.24  3.000
 HJ8  H6   C6  H5   107.36  3.000
 HJ8  H6   C6  C7   111.82  3.000
 HJ8  H5   C6  C7   110.89  3.000
 HJ8  H6   C6  N3   107.44  3.000
 HJ8  H5   C6  N3   106.81  3.000
 HJ8  C7   C6  N3   112.25  3.000
 HJ8  H8   C7  H7   108.09  3.000
 HJ8  H8   C7  H9   107.84  3.000
 HJ8  H7   C7  H9   108.38  3.000
 HJ8  H8   C7  C6   109.59  3.000
 HJ8  H7   C7  C6   111.12  3.000
 HJ8  H9   C7  C6   111.69  3.000
 HJ8  O2   C1  C2   115.81  3.000
 HJ8  O2   C1  O1   126.75  3.000
 HJ8  C2   C1  O1   117.42  3.000
 HJ8  H10  C2  N4   107.97  3.000
 HJ8  H10  C2  C3   107.14  3.000
 HJ8  N4   C2  C3   109.73  3.000
 HJ8  H10  C2  C1   107.69  3.000
 HJ8  N4   C2  C1   115.54  3.000
 HJ8  C3   C2  C1   108.44  3.000
 HJ8  H11  C3  H12  106.22  3.000
 HJ8  H11  C3  C2   109.18  3.000
 HJ8  H12  C3  C2   109.15  3.000
 HJ8  H11  C3  C4   110.42  3.000
 HJ8  H12  C3  C4   108.60  3.000
 HJ8  C2   C3  C4   113.03  3.000
 HJ8  N3   N2  N1   107.83  3.000
 HJ8  H3   N4  H2   104.57  3.000
 HJ8  H3   N4  C2   107.66  3.000
 HJ8  H2   N4  C2   109.05  3.000
 HJ8  H4   O3  C5   109.48  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
 HJ8  CONST_01  C4  N3  N2  N1    0.00   0.0  0
 HJ8  CONST_02  N3  C4  C5  N1    0.00   0.0  0
 HJ8  CONST_03  C5  N1  N2  N3    0.00   0.0  0
 HJ8  CONST_04  N2  N1  C5  C4    0.00   0.0  0
 HJ8  CONST_05  N2  N3  C4  C5    0.00   0.0  0
 HJ8  CONST_06  C6  N3  N2  N1  180.00   0.0  0
 HJ8  CONST_07  C3  C4  C5  N1  180.00   0.0  0
 HJ8  CONST_08  O3  C5  C4  N3  180.00   0.0  0
 HJ8  CONST_09  C6  N3  C4  C5  180.00   0.0  0
 HJ8  CONST_10  N2  N3  C4  C3  180.00   0.0  0
 HJ8  CONST_11  O3  C5  N1  N2  180.00   0.0  0
 HJ8  Var_01    C2  C3  C4  N3   93.15  30.0  2
 HJ8  Var_02    C7  C6  N3  C4   84.02  30.0  2
 HJ8  Var_03    H9  C7  C6  N3  -61.10  30.0  3

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
 HJ8  chir_01  C2  C3  N4  C1  positiv

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
 HJ8  plan-1  N1  0.020
 HJ8  plan-1  N3  0.020
 HJ8  plan-1  C4  0.020
 HJ8  plan-1  C5  0.020
 HJ8  plan-1  C6  0.020
 HJ8  plan-1  C3  0.020
 HJ8  plan-1  N2  0.020
 HJ8  plan-1  O3  0.020
 HJ8  plan-2  C1  0.020
 HJ8  plan-2  C2  0.020
 HJ8  plan-2  O1  0.020
 HJ8  plan-2  O2  0.020

