# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:47:08 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  30  15  .  2022-07-24  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_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  -0.3765   0.8416   0.7070
 9G2  C8   C  CR15   0  -0.098  -2.5915  -0.3452   0.5445
 9G2  N6   N  N      0  -0.325  -3.4543   1.0439  -0.9194
 9G2  N    N  NH2    0  -0.785   2.8758  -1.8894  -0.3055
 9G2  CA   C  CH1    0  -0.212   3.1128  -0.4593  -0.4279
 9G2  C    C  C      0   0.385   4.5224   0.0240   0.0002
 9G2  O    O  O      0  -0.607   5.2702  -0.7971   0.5661
 9G2  C1   C  CH2    0  -0.423   0.6257   0.0313  -0.1023
 9G2  C10  C  CH3    0  -0.657  -6.1195  -0.0939   0.4688
 9G2  C7   C  CR5    0   0.160  -3.7037  -0.0832  -0.2161
 9G2  N4   N  NR5    0  -0.247  -1.7404   0.6529   0.2503
 9G2  N5   N  N      0  -0.113  -2.2708   1.4734  -0.6355
 9G2  H1   H  HCH2   0   0.265  -0.3364   0.5669   1.7613
 9G2  H2   H  HCH2   0   0.267  -0.1653   1.9085   0.6381
 9G2  H3   H  HCH2   0   0.244  -4.8678  -1.8147   0.1234
 9G2  H4   H  HCH2   0   0.245  -5.2910  -0.9390  -1.3306
 9G2  H5   H  HCR5   0   0.301  -2.3582  -1.1320   1.2422
 9G2  H9   H  HCH1   0   0.211   2.9926  -0.1992  -1.4873
 9G2  H13  H  HCH2   0   0.235   0.4068  -1.0334  -0.0023
 9G2  H14  H  HCH2   0   0.226   0.5186   0.2823  -1.1618
 9G2  H15  H  HCH3   0   0.225  -5.8739   0.0132   1.5258
 9G2  H16  H  HCH3   0   0.226  -6.2916   0.9028   0.0620
 9G2  H17  H  HCH3   0   0.231  -7.0542  -0.6508   0.3972
 9G2  OXT  O  OC    -1  -0.624   4.7896   1.2177  -0.2545
 9G2  CB   C  CH2    0  -0.430   2.0501   0.3162   0.3533
 9G2  H6   H  HNH2   0   0.334   3.5623  -2.3787  -0.8670
 9G2  H11  H  HCH2   0   0.213   2.1462   0.0785   1.4203
 9G2  H12  H  HCH2   0   0.226   2.2543   1.3847   0.2573
 9G2  C9   C  CH2    0  -0.504  -5.0018  -0.8117  -0.2848
 9G2  H7   H  HNH2   0   0.323   3.0936  -2.1654   0.6460

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    deloc     1.246  0.020  1.246
 9G2  C    CA   single    1.550  0.020  1.550
 9G2  CA   N    single    1.455  0.020  1.455
 9G2  CA   CB   single    1.530  0.020  1.530
 9G2  C1   CB   single    1.522  0.020  1.522
 9G2  C1   C2   single    1.522  0.020  1.522
 9G2  C2   N4   single    1.451  0.020  1.451
 9G2  N4   N5   aromatic  1.319  0.020  1.319
 9G2  N4   C8   aromatic  1.344  0.020  1.344
 9G2  N5   N6   aromatic  1.291  0.020  1.291
 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  deloc     1.249  0.020  1.249

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   107.50  3.000
 9G2  H2   C2   N4   106.84  3.000
 9G2  H1   C2   N4   107.83  3.000
 9G2  H2   C2   C1   111.11  3.000
 9G2  H1   C2   C1   110.85  3.000
 9G2  N4   C2   C1   112.48  3.000
 9G2  H5   C8   N4   123.16  3.000
 9G2  H5   C8   C7   132.36  3.000
 9G2  N4   C8   C7   104.48  3.000
 9G2  N5   N6   C7   109.41  3.000
 9G2  H7   N    H6   104.07  3.000
 9G2  H7   N    CA   108.15  3.000
 9G2  H6   N    CA   108.53  3.000
 9G2  H9   CA   CB   107.26  3.000
 9G2  H9   CA   C    106.99  3.000
 9G2  CB   CA   C    109.42  3.000
 9G2  H9   CA   N    107.24  3.000
 9G2  CB   CA   N    110.01  3.000
 9G2  C    CA   N    115.55  3.000
 9G2  OXT  C    O    126.41  3.000
 9G2  OXT  C    CA   115.85  3.000
 9G2  O    C    CA   117.74  3.000
 9G2  H14  C1   H13  107.03  3.000
 9G2  H14  C1   CB   109.78  3.000
 9G2  H13  C1   CB   110.04  3.000
 9G2  H14  C1   C2   109.17  3.000
 9G2  H13  C1   C2   109.79  3.000
 9G2  CB   C1   C2   110.94  3.000
 9G2  H17  C10  H16  107.89  3.000
 9G2  H17  C10  H15  107.87  3.000
 9G2  H16  C10  H15  107.90  3.000
 9G2  H17  C10  C9   110.79  3.000
 9G2  H16  C10  C9   111.17  3.000
 9G2  H15  C10  C9   111.08  3.000
 9G2  N6   C7   C8   107.34  3.000
 9G2  N6   C7   C9   122.98  3.000
 9G2  C8   C7   C9   129.65  3.000
 9G2  N5   N4   C8   110.75  3.000
 9G2  C8   N4   C2   128.53  3.000
 9G2  N5   N4   C2   120.58  3.000
 9G2  N4   N5   N6   108.03  3.000
 9G2  H12  CB   H11  106.32  3.000
 9G2  H12  CB   C1   109.37  3.000
 9G2  H11  CB   C1   109.42  3.000
 9G2  H12  CB   CA   108.73  3.000
 9G2  H11  CB   CA   109.01  3.000
 9G2  C1   CB   CA   113.71  3.000
 9G2  H4   C9   H3   106.47  3.000
 9G2  H4   C9   C7   109.38  3.000
 9G2  H3   C9   C7   108.98  3.000
 9G2  H4   C9   C10  109.47  3.000
 9G2  H3   C9   C10  109.71  3.000
 9G2  C7   C9   C10  112.64  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  Var_01    C1   C2   N4  C8    82.03  30.0  1
 9G2  Var_02    C10  C9   C7  C8   103.32  30.0  2
 9G2  Var_03    N4   C2   C1  CB   176.74  30.0  3
 9G2  Var_04    H15  C10  C9  C7   -60.24  30.0  3
 9G2  Var_05    CA   CB   C1  C2  -179.55  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

