# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:19:08 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(4~{H}-1,2,4-triazol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1[nH]cnn1)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
 83O  83O  '(2~{S})-2-azanyl-3-(4~{H}-1,2,4-triazol-3-yl)propanoic acid'  ligand  19  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_83O
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
 83O  C1   C  CR15  0   0.067   3.4206  -0.1785  -0.3657
 83O  C3   C  CR5   0   0.469   1.2734  -0.0592  -0.2881
 83O  C7   C  C     0   0.547  -2.5339   0.1351  -0.0445
 83O  O8   O  OH1   0  -0.593  -2.7304   1.3490  -0.5435
 83O  C5   C  CH1   0  -0.219  -1.1201  -0.0377   0.4779
 83O  N6   N  NH2   0  -0.785  -1.0546  -1.2146   1.3098
 83O  C4   C  CH2   0  -0.546  -0.1494  -0.0153  -0.7190
 83O  N2   N  NR15  0  -0.605   2.3128  -0.2316  -1.1353
 83O  N11  N  N     0  -0.321   3.0885   0.0134   0.8760
 83O  N10  N  N     0  -0.351   1.7313   0.0893   0.9243
 83O  H1   H  HCR5  0   0.300   4.4210  -0.2810  -0.7536
 83O  H2   H  HOH1  0   0.484  -3.6257   1.4180  -0.9082
 83O  H3   H  HCH1  0   0.282  -0.8969   0.8297   1.1074
 83O  H4   H  HNH2  0   0.345  -1.1256  -2.0539   0.7476
 83O  H5   H  HNH2  0   0.359  -0.1491  -1.2405   1.7595
 83O  H7   H  HCH2  0   0.286  -0.3053   0.8816  -1.3243
 83O  H8   H  HCH2  0   0.278  -0.3514  -0.8677  -1.3758
 83O  H9   H  HNR5  0   0.434   2.2736  -0.3786  -2.1323
 83O  O9   O  O     0  -0.432  -3.3771  -0.7241  -0.0308

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
 83O  N2   C1   aromatic  1.350  0.020  1.350
 83O  N2   C3   aromatic  1.352  0.020  1.352
 83O  C1   N11  aromatic  1.300  0.020  1.300
 83O  C3   C4   single    1.487  0.020  1.487
 83O  C3   N10  aromatic  1.304  0.020  1.304
 83O  C4   C5   single    1.541  0.020  1.541
 83O  O9   C7   double    1.204  0.020  1.204
 83O  N11  N10  aromatic  1.360  0.020  1.360
 83O  C7   C5   single    1.517  0.020  1.517
 83O  C7   O8   single    1.327  0.020  1.327
 83O  C5   N6   single    1.443  0.020  1.443
 83O  C1   H1   single    0.930  0.020  1.080
 83O  O8   H2   single    0.850  0.020  0.980
 83O  C5   H3   single    0.970  0.020  1.090
 83O  N6   H4   single    0.890  0.020  1.040
 83O  N6   H5   single    0.890  0.020  1.040
 83O  C4   H7   single    0.970  0.020  1.090
 83O  C4   H8   single    0.970  0.020  1.090
 83O  N2   H9   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
 83O  H1   C1   N11  126.52  3.000
 83O  H1   C1   N2   123.55  3.000
 83O  N11  C1   N2   109.92  3.000
 83O  N10  C3   N2   109.09  3.000
 83O  N10  C3   C4   127.00  3.000
 83O  N2   C3   C4   123.89  3.000
 83O  C5   C7   O8   111.81  3.000
 83O  O8   C7   O9   123.60  3.000
 83O  C5   C7   O9   124.58  3.000
 83O  H2   O8   C7   110.08  3.000
 83O  H3   C5   C4   107.86  3.000
 83O  H3   C5   N6   107.79  3.000
 83O  C4   C5   N6   115.53  3.000
 83O  H3   C5   C7   107.33  3.000
 83O  N6   C5   C7   109.49  3.000
 83O  C4   C5   C7   108.53  3.000
 83O  H5   N6   H4   106.76  3.000
 83O  H5   N6   C5   108.53  3.000
 83O  H4   N6   C5   110.66  3.000
 83O  H8   C4   H7   106.28  3.000
 83O  H8   C4   C5   109.78  3.000
 83O  H7   C4   C5   110.62  3.000
 83O  H8   C4   C3   109.11  3.000
 83O  H7   C4   C3   108.73  3.000
 83O  C5   C4   C3   112.15  3.000
 83O  H9   N2   C3   127.46  3.000
 83O  H9   N2   C1   126.95  3.000
 83O  C3   N2   C1   105.58  3.000
 83O  N10  N11  C1   107.29  3.000
 83O  N11  N10  C3   108.11  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
 83O  CONST_01  N10  C3   N2   C1     0.00   0.0  0
 83O  CONST_02  C3   N10  N11  C1     0.00   0.0  0
 83O  CONST_03  N11  C1   N2   C3     0.00   0.0  0
 83O  CONST_04  N10  N11  C1   N2     0.00   0.0  0
 83O  CONST_05  N11  N10  C3   N2     0.00   0.0  0
 83O  CONST_06  C4   C3   N2   C1   180.00   0.0  0
 83O  CONST_07  N11  N10  C3   C4   180.00   0.0  0
 83O  CONST_08  H1   C1   N2   C3   180.00   0.0  0
 83O  CONST_09  H9   N2   C1   N11  180.00   0.0  0
 83O  CONST_10  H2   O8   C7   O9     0.00   0.0  0
 83O  Var_01    N2   C3   C4   C5   170.72  30.0  1

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
 83O  chir_01  C5  C4  C7  N6  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
 83O  plan-1  C1   0.020
 83O  plan-1  C3   0.020
 83O  plan-1  C4   0.020
 83O  plan-1  N2   0.020
 83O  plan-1  N11  0.020
 83O  plan-1  N10  0.020
 83O  plan-1  H1   0.020
 83O  plan-1  H9   0.020
 83O  plan-2  C7   0.020
 83O  plan-2  O8   0.020
 83O  plan-2  C5   0.020
 83O  plan-2  H2   0.020
 83O  plan-2  O9   0.020

