# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:01:12 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  26  14  .  2022-07-25  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.341  -2.6765   1.2747  -0.3005
 HJ8  N3   N  NR5   0  -0.294  -1.7364  -0.6062  -0.0823
 HJ8  C4   C  CR5   0   0.320  -0.7810   0.2812   0.2737
 HJ8  C5   C  CR5   0   0.281  -1.4243   1.4871   0.1153
 HJ8  C6   C  CH2   0  -0.325  -1.6719  -2.0556  -0.0454
 HJ8  C7   C  CH3   0  -0.661  -1.9970  -2.6096   1.3304
 HJ8  C1   C  C     0   0.521   3.0220  -0.0270   0.0161
 HJ8  C2   C  CH1   0  -0.200   1.5941   0.1056  -0.4994
 HJ8  C3   C  CH2   0  -0.547   0.6122  -0.0217   0.6833
 HJ8  N2   N  N     0  -0.121  -2.8578  -0.0080  -0.4121
 HJ8  N4   N  NH2   0  -0.775   1.2559  -0.8416  -1.5290
 HJ8  O3   O  OH1   0  -0.626  -0.8912   2.6946   0.3287
 HJ8  H5   H  HCH2  0   0.278  -2.3773  -2.4204  -0.7895
 HJ8  H6   H  HCH2  0   0.265  -0.6772  -2.3532  -0.3700
 HJ8  H9   H  HCH3  0   0.237  -1.2911  -2.2583   2.0834
 HJ8  H7   H  HCH3  0   0.240  -3.0016  -2.3237   1.6406
 HJ8  H8   H  HCH3  0   0.246  -1.9464  -3.6974   1.3062
 HJ8  H10  H  HCH1  0   0.288   1.4909   1.1138  -0.9114
 HJ8  H12  H  HCH2  0   0.289   0.8972   0.6623   1.4839
 HJ8  H11  H  HCH2  0   0.278   0.6852  -1.0285   1.1020
 HJ8  H2   H  HNH2  0   0.362   1.7694  -0.6412  -2.3773
 HJ8  H3   H  HNH2  0   0.348   1.5225  -1.7775  -1.2487
 HJ8  H13  H  HOH1  0   0.484   4.2774   0.8858   1.1030
 HJ8  H4   H  HOH1  0   0.478  -1.5529   3.3758   0.1592
 HJ8  O2   O  OH1   0  -0.591   3.3789   1.0110   0.7618
 HJ8  O1   O  O     0  -0.433   3.7440  -0.9645  -0.2103

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  1.313  0.020  1.313
 HJ8  C7  C6   single    1.518  0.020  1.518
 HJ8  C5  O3   single    1.337  0.020  1.337
 HJ8  C5  C4   aromatic  1.376  0.020  1.376
 HJ8  N3  C6   single    1.451  0.020  1.451
 HJ8  N3  C4   aromatic  1.352  0.020  1.352
 HJ8  C4  C3   single    1.483  0.020  1.483
 HJ8  C3  C2   single    1.542  0.020  1.542
 HJ8  N4  C2   single    1.439  0.020  1.439
 HJ8  C2  C1   single    1.524  0.020  1.524
 HJ8  C1  O1   double    1.205  0.020  1.205
 HJ8  C1  O2   single    1.327  0.020  1.327
 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  O2  H13  single    0.850  0.020  0.980
 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   119.96  3.000
 HJ8  C6   N3  C4   128.14  3.000
 HJ8  N2   N3  C4   111.75  3.000
 HJ8  C3   C4  C5   130.53  3.000
 HJ8  C3   C4  N3   127.05  3.000
 HJ8  C5   C4  N3   102.40  3.000
 HJ8  O3   C5  C4   125.92  3.000
 HJ8  C4   C5  N1   109.55  3.000
 HJ8  O3   C5  N1   124.52  3.000
 HJ8  H6   C6  H5   107.28  3.000
 HJ8  H6   C6  C7   111.49  3.000
 HJ8  H5   C6  C7   111.00  3.000
 HJ8  H6   C6  N3   107.83  3.000
 HJ8  H5   C6  N3   106.77  3.000
 HJ8  C7   C6  N3   112.20  3.000
 HJ8  H8   C7  H7   108.13  3.000
 HJ8  H8   C7  H9   107.89  3.000
 HJ8  H7   C7  H9   108.41  3.000
 HJ8  H8   C7  C6   109.52  3.000
 HJ8  H7   C7  C6   111.08  3.000
 HJ8  H9   C7  C6   111.69  3.000
 HJ8  O2   C1  C2   111.96  3.000
 HJ8  O2   C1  O1   123.58  3.000
 HJ8  C2   C1  O1   124.45  3.000
 HJ8  H10  C2  N4   108.36  3.000
 HJ8  H10  C2  C3   107.74  3.000
 HJ8  N4   C2  C3   110.16  3.000
 HJ8  H10  C2  C1   107.22  3.000
 HJ8  N4   C2  C1   113.88  3.000
 HJ8  C3   C2  C1   109.26  3.000
 HJ8  H11  C3  H12  106.21  3.000
 HJ8  H11  C3  C2   109.10  3.000
 HJ8  H12  C3  C2   110.16  3.000
 HJ8  H11  C3  C4   110.89  3.000
 HJ8  H12  C3  C4   108.66  3.000
 HJ8  C2   C3  C4   111.67  3.000
 HJ8  N3   N2  N1   107.99  3.000
 HJ8  H3   N4  H2   106.35  3.000
 HJ8  H3   N4  C2   110.38  3.000
 HJ8  H2   N4  C2   110.50  3.000
 HJ8  H4   O3  C5   109.64  3.000
 HJ8  H13  O2  C1   110.25  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  CONST_12  H13  O2  C1  O1    0.00   0.0  0
 HJ8  Var_01    C2   C3  C4  N3   96.16  30.0  2
 HJ8  Var_02    C7   C6  N3  C4   83.60  30.0  2
 HJ8  Var_03    H9   C7  C6  N3  -61.15  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  H13  0.020
 HJ8  plan-2  O2   0.020
 HJ8  plan-2  O1   0.020

