# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:21:30 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(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
 9FZ  9FZ  '(2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid'  ligand  27  14  .  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_9FZ
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
 9FZ  C7   C  CR5    0   0.145  -4.1436   0.1650  -0.0750
 9FZ  C2   C  CH2    0  -0.290  -0.7942  -0.7970  -0.8711
 9FZ  N    N  NH2    0  -0.786   2.4177   1.7985   0.5539
 9FZ  CA   C  CH1    0  -0.211   2.6513   0.3634   0.5196
 9FZ  C    C  C      0   0.385   4.0777  -0.0751   0.0994
 9FZ  O    O  O      0  -0.607   4.8588   0.8052  -0.3116
 9FZ  CB   C  CH2    0  -0.430   1.6205  -0.3194  -0.3807
 9FZ  C1   C  CH2    0  -0.422   0.1802  -0.0644   0.0394
 9FZ  C8   C  CR15   0  -0.097  -2.9815   0.4426  -0.7502
 9FZ  C9   C  CH3    0  -0.728  -5.4105   0.9418  -0.0116
 9FZ  N4   N  NR5    0  -0.244  -2.1757  -0.5981  -0.4751
 9FZ  N5   N  N      0  -0.112  -2.7797  -1.4580   0.3208
 9FZ  N6   N  N      0  -0.327  -3.9657  -1.0123   0.5654
 9FZ  H1   H  HCH2   0   0.264  -0.6916  -0.4613  -1.9033
 9FZ  H2   H  HCH2   0   0.267  -0.6126  -1.8717  -0.8575
 9FZ  H6   H  HCH1   0   0.211   2.4919  -0.0138   1.5379
 9FZ  H8   H  HCH2   0   0.212   1.7641   0.0186  -1.4148
 9FZ  H9   H  HCH2   0   0.226   1.8171  -1.3935  -0.3805
 9FZ  H10  H  HCH2   0   0.235  -0.0321   1.0060   0.0233
 9FZ  H11  H  HCH2   0   0.225   0.0303  -0.4025   1.0692
 9FZ  H12  H  HCR5   0   0.302  -2.6837   1.2655  -1.3788
 9FZ  H13  H  HCH3   0   0.249  -5.7378   1.0836   1.0183
 9FZ  H14  H  HCH3   0   0.248  -5.2829   1.9246  -0.4619
 9FZ  H15  H  HCH3   0   0.249  -6.2181   0.4370  -0.5439
 9FZ  OXT  O  OC    -1  -0.623   4.3259  -1.2943   0.2083
 9FZ  H3   H  HNH2   0   0.335   3.0841   2.2169   1.1916
 9FZ  H4   H  HNH2   0   0.322   2.6640   2.1844  -0.3511

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
 9FZ  C9  C7   single    1.487  0.020  1.487
 9FZ  C   O    deloc     1.247  0.020  1.247
 9FZ  C   CA   single    1.550  0.020  1.550
 9FZ  C7  N6   aromatic  1.352  0.020  1.352
 9FZ  C7  C8   aromatic  1.372  0.020  1.372
 9FZ  N6  N5   aromatic  1.290  0.020  1.290
 9FZ  C8  N4   aromatic  1.345  0.020  1.345
 9FZ  CA  N    single    1.454  0.020  1.454
 9FZ  CA  CB   single    1.530  0.020  1.530
 9FZ  C1  CB   single    1.522  0.020  1.522
 9FZ  C1  C2   single    1.522  0.020  1.522
 9FZ  N5  N4   aromatic  1.318  0.020  1.318
 9FZ  N4  C2   single    1.451  0.020  1.451
 9FZ  C2  H1   single    0.970  0.020  1.090
 9FZ  C2  H2   single    0.970  0.020  1.090
 9FZ  N   H3   single    0.890  0.020  1.040
 9FZ  N   H4   single    0.890  0.020  1.040
 9FZ  CA  H6   single    0.970  0.020  1.090
 9FZ  CB  H8   single    0.970  0.020  1.090
 9FZ  CB  H9   single    0.970  0.020  1.090
 9FZ  C1  H10  single    0.970  0.020  1.090
 9FZ  C1  H11  single    0.970  0.020  1.090
 9FZ  C8  H12  single    0.930  0.020  1.080
 9FZ  C9  H13  single    0.970  0.020  1.090
 9FZ  C9  H14  single    0.970  0.020  1.090
 9FZ  C9  H15  single    0.970  0.020  1.090
 9FZ  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
 9FZ  N6   C7  C9   123.14  3.000
 9FZ  N6   C7  C8   107.33  3.000
 9FZ  C9   C7  C8   129.53  3.000
 9FZ  H2   C2  H1   107.44  3.000
 9FZ  H2   C2  N4   106.88  3.000
 9FZ  H1   C2  N4   107.81  3.000
 9FZ  H2   C2  C1   111.14  3.000
 9FZ  H1   C2  C1   110.97  3.000
 9FZ  N4   C2  C1   112.36  3.000
 9FZ  H4   N   H3   104.17  3.000
 9FZ  H4   N   CA   108.38  3.000
 9FZ  H3   N   CA   108.47  3.000
 9FZ  H6   CA  CB   107.14  3.000
 9FZ  H6   CA  C    106.73  3.000
 9FZ  CB   CA  C    109.53  3.000
 9FZ  H6   CA  N    107.09  3.000
 9FZ  CB   CA  N    110.25  3.000
 9FZ  C    CA  N    115.68  3.000
 9FZ  OXT  C   O    126.41  3.000
 9FZ  OXT  C   CA   115.81  3.000
 9FZ  O    C   CA   117.78  3.000
 9FZ  H9   CB  H8   106.24  3.000
 9FZ  H9   CB  C1   109.59  3.000
 9FZ  H8   CB  C1   109.41  3.000
 9FZ  H9   CB  CA   108.52  3.000
 9FZ  H8   CB  CA   109.21  3.000
 9FZ  C1   CB  CA   113.61  3.000
 9FZ  H11  C1  H10  106.88  3.000
 9FZ  H11  C1  CB   109.74  3.000
 9FZ  H10  C1  CB   110.14  3.000
 9FZ  H11  C1  C2   109.06  3.000
 9FZ  H10  C1  C2   109.81  3.000
 9FZ  CB   C1  C2   111.11  3.000
 9FZ  H12  C8  N4   123.01  3.000
 9FZ  H12  C8  C7   132.50  3.000
 9FZ  N4   C8  C7   104.49  3.000
 9FZ  H15  C9  H14  107.62  3.000
 9FZ  H15  C9  H13  107.40  3.000
 9FZ  H14  C9  H13  107.97  3.000
 9FZ  H15  C9  C7   111.60  3.000
 9FZ  H14  C9  C7   110.73  3.000
 9FZ  H13  C9  C7   111.34  3.000
 9FZ  N5   N4  C8   110.72  3.000
 9FZ  N5   N4  C2   120.77  3.000
 9FZ  C8   N4  C2   128.38  3.000
 9FZ  N6   N5  N4   108.08  3.000
 9FZ  N5   N6  C7   109.38  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
 9FZ  CONST_01  N4   N5  N6  C7     0.00   0.0  0
 9FZ  CONST_02  N5   N4  C8  C7     0.00   0.0  0
 9FZ  CONST_03  N5   N6  C7  C8     0.00   0.0  0
 9FZ  CONST_04  N6   N5  N4  C8     0.00   0.0  0
 9FZ  CONST_05  N6   C7  C8  N4     0.00   0.0  0
 9FZ  CONST_06  C2   N4  C8  C7   180.00   0.0  0
 9FZ  CONST_07  N6   N5  N4  C2   180.00   0.0  0
 9FZ  CONST_08  N5   N6  C7  C9   180.00   0.0  0
 9FZ  CONST_09  N4   C8  C7  C9   180.00   0.0  0
 9FZ  CONST_10  H12  C8  N4  N5   180.00   0.0  0
 9FZ  Var_01    C8   N4  C2  C1    81.86  30.0  2
 9FZ  Var_02    H13  C9  C7  C8  -129.94  30.0  2
 9FZ  Var_03    N4   C2  C1  CB   178.63  30.0  3
 9FZ  Var_04    CA   CB  C1  C2  -178.55  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
 9FZ  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
 9FZ  plan-1  C7   0.020
 9FZ  plan-1  C2   0.020
 9FZ  plan-1  C8   0.020
 9FZ  plan-1  C9   0.020
 9FZ  plan-1  N4   0.020
 9FZ  plan-1  N5   0.020
 9FZ  plan-1  N6   0.020
 9FZ  plan-1  H12  0.020
 9FZ  plan-2  CA   0.020
 9FZ  plan-2  C    0.020
 9FZ  plan-2  O    0.020
 9FZ  plan-2  OXT  0.020

