# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:12:59 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cn(CCC[C@H](N)C(O)=O)nn1
#
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
 9G2  9G2  '(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid'  ligand  31  15  .  2022-07-24  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9G2
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
 9G2  C2   C  CH2   0  -0.290  -0.3502   0.6839   0.8009
 9G2  C8   C  CR15  0  -0.099  -2.6186  -0.4133   0.7164
 9G2  N6   N  N     0  -0.324  -3.3720   0.8308  -0.9273
 9G2  N    N  NH2   0  -0.776   2.9953  -1.7913  -0.5943
 9G2  CA   C  CH1   0  -0.207   3.1548  -0.3616  -0.4977
 9G2  C    C  C     0   0.522   4.5342   0.0654  -0.0095
 9G2  O    O  O     0  -0.439   5.3437  -0.6764   0.4882
 9G2  C1   C  CH2   0  -0.424   0.6693  -0.0435  -0.0644
 9G2  C10  C  CH3   0  -0.658  -6.1624   0.0794   0.3040
 9G2  C7   C  CR5   0   0.162  -3.6984  -0.1874  -0.1002
 9G2  N4   N  NR5   0  -0.250  -1.7071   0.4950   0.3265
 9G2  N5   N  N     0  -0.111  -2.1735   1.2297  -0.6643
 9G2  H1   H  HCH2  0   0.269  -0.3106   0.3336   1.8318
 9G2  H2   H  HCH2  0   0.271  -0.1564   1.7564   0.8124
 9G2  H3   H  HCH2  0   0.243  -5.0017  -1.7245   0.5350
 9G2  H4   H  HCH2  0   0.245  -5.2336  -1.2323  -1.1271
 9G2  H5   H  HCR5  0   0.303  -2.4471  -1.1154   1.5149
 9G2  H7   H  HNH2  0   0.344   3.2007  -2.2298   0.2952
 9G2  H9   H  HCH1  0   0.271   3.0225   0.0629  -1.4988
 9G2  H13  H  HCH2  0   0.245   0.4763  -1.1169  -0.0446
 9G2  H14  H  HCH2  0   0.236   0.5567   0.2846  -1.1014
 9G2  H15  H  HCH3  0   0.225  -6.0087   0.4476   1.3189
 9G2  H16  H  HCH3  0   0.226  -6.2288   0.9426  -0.3582
 9G2  H17  H  HCH3  0   0.232  -7.1215  -0.4382   0.2765
 9G2  OXT  O  OH1   0  -0.594   4.7478   1.3645  -0.1851
 9G2  HXT  H  HOH1  0   0.481   5.6213   1.6100   0.1554
 9G2  C9   C  CH2   0  -0.502  -5.0314  -0.8538  -0.1221
 9G2  CB   C  CH2   0  -0.444   2.0837   0.2507   0.4149
 9G2  H6   H  HNH2  0   0.355   3.6552  -2.1747  -1.2585
 9G2  H11  H  HCH2  0   0.239   2.2190  -0.1263   1.4344
 9G2  H12  H  HCH2  0   0.249   2.2277   1.3324   0.4643

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
 9G2  O    C    double    1.206  0.020  1.206
 9G2  C    CA   single    1.524  0.020  1.524
 9G2  CA   N    single    1.442  0.020  1.442
 9G2  CA   CB   single    1.535  0.020  1.535
 9G2  C1   CB   single    1.522  0.020  1.522
 9G2  C1   C2   single    1.522  0.020  1.522
 9G2  C2   N4   single    1.450  0.020  1.450
 9G2  N4   N5   aromatic  1.319  0.020  1.319
 9G2  N4   C8   aromatic  1.345  0.020  1.345
 9G2  N5   N6   aromatic  1.290  0.020  1.290
 9G2  C8   C7   aromatic  1.373  0.020  1.373
 9G2  N6   C7   aromatic  1.352  0.020  1.352
 9G2  C7   C9   single    1.490  0.020  1.490
 9G2  C9   C10  single    1.527  0.020  1.527
 9G2  C2   H1   single    0.970  0.020  1.090
 9G2  C2   H2   single    0.970  0.020  1.090
 9G2  C9   H3   single    0.970  0.020  1.090
 9G2  C9   H4   single    0.970  0.020  1.090
 9G2  C8   H5   single    0.930  0.020  1.080
 9G2  N    H6   single    0.890  0.020  1.040
 9G2  N    H7   single    0.890  0.020  1.040
 9G2  CA   H9   single    0.970  0.020  1.090
 9G2  CB   H11  single    0.970  0.020  1.090
 9G2  CB   H12  single    0.970  0.020  1.090
 9G2  C1   H13  single    0.970  0.020  1.090
 9G2  C1   H14  single    0.970  0.020  1.090
 9G2  C10  H15  single    0.970  0.020  1.090
 9G2  C10  H16  single    0.970  0.020  1.090
 9G2  C10  H17  single    0.970  0.020  1.090
 9G2  C    OXT  single    1.328  0.020  1.328
 9G2  OXT  HXT  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
 9G2  H2   C2   H1   107.45  3.000
 9G2  H2   C2   N4   107.34  3.000
 9G2  H1   C2   N4   107.56  3.000
 9G2  H2   C2   C1   110.92  3.000
 9G2  H1   C2   C1   111.10  3.000
 9G2  N4   C2   C1   112.25  3.000
 9G2  H5   C8   N4   123.19  3.000
 9G2  H5   C8   C7   132.35  3.000
 9G2  N4   C8   C7   104.45  3.000
 9G2  N5   N6   C7   109.42  3.000
 9G2  H7   N    H6   106.28  3.000
 9G2  H7   N    CA   110.37  3.000
 9G2  H6   N    CA   110.34  3.000
 9G2  H9   CA   CB   107.73  3.000
 9G2  H9   CA   C    107.06  3.000
 9G2  CB   CA   C    109.23  3.000
 9G2  H9   CA   N    108.04  3.000
 9G2  CB   CA   N    110.99  3.000
 9G2  C    CA   N    113.54  3.000
 9G2  OXT  C    O    123.26  3.000
 9G2  OXT  C    CA   112.16  3.000
 9G2  O    C    CA   124.58  3.000
 9G2  H14  C1   H13  107.11  3.000
 9G2  H14  C1   CB   109.66  3.000
 9G2  H13  C1   CB   110.42  3.000
 9G2  H14  C1   C2   109.07  3.000
 9G2  H13  C1   C2   109.96  3.000
 9G2  CB   C1   C2   110.55  3.000
 9G2  H17  C10  H16  107.88  3.000
 9G2  H17  C10  H15  107.93  3.000
 9G2  H16  C10  H15  107.85  3.000
 9G2  H17  C10  C9   110.76  3.000
 9G2  H16  C10  C9   111.07  3.000
 9G2  H15  C10  C9   111.20  3.000
 9G2  N6   C7   C8   107.34  3.000
 9G2  N6   C7   C9   122.94  3.000
 9G2  C8   C7   C9   129.70  3.000
 9G2  N5   N4   C8   110.77  3.000
 9G2  C8   N4   C2   128.87  3.000
 9G2  N5   N4   C2   120.28  3.000
 9G2  N4   N5   N6   108.02  3.000
 9G2  HXT  OXT  C    110.26  3.000
 9G2  H4   C9   H3   106.40  3.000
 9G2  H4   C9   C7   109.50  3.000
 9G2  H3   C9   C7   108.88  3.000
 9G2  H4   C9   C10  109.35  3.000
 9G2  H3   C9   C10  109.86  3.000
 9G2  C7   C9   C10  112.65  3.000
 9G2  H12  CB   H11  106.41  3.000
 9G2  H12  CB   C1   109.15  3.000
 9G2  H11  CB   C1   109.96  3.000
 9G2  H12  CB   CA   109.27  3.000
 9G2  H11  CB   CA   109.27  3.000
 9G2  C1   CB   CA   112.59  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
 9G2  CONST_01  N6   N5   N4  C8     0.00   0.0  0
 9G2  CONST_02  N5   N6   C7  C8     0.00   0.0  0
 9G2  CONST_03  N4   C8   C7  N6     0.00   0.0  0
 9G2  CONST_04  N5   N4   C8  C7     0.00   0.0  0
 9G2  CONST_05  N4   N5   N6  C7     0.00   0.0  0
 9G2  CONST_06  N6   N5   N4  C2   180.00   0.0  0
 9G2  CONST_07  C7   C8   N4  C2   180.00   0.0  0
 9G2  CONST_08  N4   C8   C7  C9   180.00   0.0  0
 9G2  CONST_09  N5   N6   C7  C9   180.00   0.0  0
 9G2  CONST_10  H5   C8   C7  N6   180.00   0.0  0
 9G2  CONST_11  HXT  OXT  C   CA   180.00   0.0  0
 9G2  Var_01    C1   C2   N4  C8    94.65  30.0  1
 9G2  Var_02    C10  C9   C7  C8   112.46  30.0  2
 9G2  Var_03    N4   C2   C1  CB   176.47  30.0  3
 9G2  Var_04    H15  C10  C9  C7   -60.01  30.0  3
 9G2  Var_05    CA   CB   C1  C2  -175.06  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
 9G2  chir_01  CA  C  N  CB  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
 9G2  plan-1  C2   0.020
 9G2  plan-1  C8   0.020
 9G2  plan-1  N6   0.020
 9G2  plan-1  C7   0.020
 9G2  plan-1  N4   0.020
 9G2  plan-1  N5   0.020
 9G2  plan-1  H5   0.020
 9G2  plan-1  C9   0.020
 9G2  plan-2  CA   0.020
 9G2  plan-2  C    0.020
 9G2  plan-2  O    0.020
 9G2  plan-2  OXT  0.020
 9G2  plan-2  HXT  0.020

