# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 13:59:03 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: (2R)-2-aminohexanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CCCC(O)=O)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
 11C  11C  '(2R)-2-aminohexanedioic acid'  ligand  20  11  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_11C
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
 11C  C     C  C      0   0.383   2.9963  -0.3384  -0.0158
 11C  N     N  NH2    0  -0.787   1.6666   1.8102   0.1998
 11C  O     O  O      0  -0.612   3.7502   0.1021   0.8760
 11C  CA    C  CH1    0  -0.209   1.6928   0.4449  -0.3067
 11C  CB    C  CH2    0  -0.410   0.4967  -0.3380   0.2437
 11C  OAB   O  OC    -1  -0.636  -4.3737  -0.7788   0.4997
 11C  OAD   O  O      0  -0.610  -3.5334   0.7680  -0.8619
 11C  CAF   C  CH2    0  -0.395  -0.8575   0.1799  -0.2237
 11C  CAG   C  CH2    0  -0.583  -2.0151  -0.5749   0.4092
 11C  CAI   C  C      0   0.409  -3.4288  -0.1526  -0.0277
 11C  OXT   O  OC    -1  -0.626   3.1760  -1.3765  -0.6879
 11C  HN    H  HNH2   0   0.320   1.9814   1.7824   1.1636
 11C  HNA   H  HNH2   0   0.331   2.3808   2.3478  -0.2774
 11C  HA    H  HCH1   0   0.201   1.5784   0.4954  -1.3963
 11C  HB    H  HCH2   0   0.208   0.6015  -1.3879  -0.0431
 11C  HBA   H  HCH2   0   0.195   0.5394  -0.3195   1.3407
 11C  HAF   H  HCH2   0   0.203  -0.9354   1.2453   0.0016
 11C  HAFA  H  HCH2   0   0.193  -0.9123   0.0966  -1.3138
 11C  HAG   H  HCH2   0   0.213  -1.9073  -1.6490   0.2147
 11C  HAGA  H  HCH2   0   0.213  -1.9553  -0.4835   1.5006

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
 11C  CA   C     single  1.548  0.020  1.548
 11C  O    C     deloc   1.248  0.020  1.248
 11C  C    OXT   deloc   1.250  0.020  1.250
 11C  N    CA    single  1.457  0.020  1.457
 11C  N    HN    single  0.890  0.020  1.040
 11C  N    HNA   single  0.890  0.020  1.040
 11C  CB   CA    single  1.532  0.020  1.532
 11C  CA   HA    single  0.970  0.020  1.090
 11C  CAF  CB    single  1.523  0.020  1.523
 11C  CB   HB    single  0.970  0.020  1.090
 11C  CB   HBA   single  0.970  0.020  1.090
 11C  CAI  OAB   deloc   1.250  0.020  1.250
 11C  OAD  CAI   deloc   1.247  0.020  1.247
 11C  CAF  CAG   single  1.520  0.020  1.520
 11C  CAF  HAF   single  0.970  0.020  1.090
 11C  CAF  HAFA  single  0.970  0.020  1.090
 11C  CAI  CAG   single  1.539  0.020  1.539
 11C  CAG  HAG   single  0.970  0.020  1.090
 11C  CAG  HAGA  single  0.970  0.020  1.090

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
 11C  OXT   C    CA   116.13  3.000
 11C  OXT   C    O    126.19  3.000
 11C  CA    C    O    117.66  3.000
 11C  HNA   N    HN   104.08  3.000
 11C  HNA   N    CA   108.72  3.000
 11C  HN    N    CA   107.40  3.000
 11C  HA    CA   CB   107.40  3.000
 11C  HA    CA   N    107.48  3.000
 11C  CB    CA   N    109.88  3.000
 11C  HA    CA   C    107.32  3.000
 11C  CB    CA   C    109.35  3.000
 11C  N     CA   C    115.09  3.000
 11C  HBA   CB   HB   105.94  3.000
 11C  HBA   CB   CAF  109.60  3.000
 11C  HB    CB   CAF  109.34  3.000
 11C  HBA   CB   CA   108.66  3.000
 11C  HB    CB   CA   108.76  3.000
 11C  CAF   CB   CA   114.21  3.000
 11C  HAFA  CAF  HAF  106.04  3.000
 11C  HAFA  CAF  CAG  109.80  3.000
 11C  HAF   CAF  CAG  110.14  3.000
 11C  HAFA  CAF  CB   108.92  3.000
 11C  HAF   CAF  CB   109.38  3.000
 11C  CAG   CAF  CB   112.36  3.000
 11C  HAGA  CAG  HAG  104.63  3.000
 11C  HAGA  CAG  CAI  108.04  3.000
 11C  HAG   CAG  CAI  107.98  3.000
 11C  HAGA  CAG  CAF  109.36  3.000
 11C  HAG   CAG  CAF  109.73  3.000
 11C  CAI   CAG  CAF  116.44  3.000
 11C  CAG   CAI  OAD  118.01  3.000
 11C  CAG   CAI  OAB  115.93  3.000
 11C  OAD   CAI  OAB  126.07  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
 11C  Var_01  CAG  CAF  CB   CA   -176.70  30.0  1
 11C  Var_02  CAI  CAG  CAF  CB   -178.40  30.0  3
 11C  Var_03  CAF  CAG  CAI  OAB  -179.94  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
 11C  chir_01  CA  C  N  CB  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
 11C  plan-1  C    0.020
 11C  plan-1  O    0.020
 11C  plan-1  CA   0.020
 11C  plan-1  OXT  0.020
 11C  plan-2  OAB  0.020
 11C  plan-2  OAD  0.020
 11C  plan-2  CAG  0.020
 11C  plan-2  CAI  0.020

