# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:16:11 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2E)-6-amino-2-iminohexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCC(=N)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
 0XC  0XC  '(2E)-6-amino-2-iminohexanoic acid'  ligand  22  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0XC
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
 0XC  OXT  O  OH1   0  -0.576  -3.7764  -0.3875   0.0188
 0XC  C    C  C     0   0.532  -2.6918   0.3627   0.0221
 0XC  O    O  O     0  -0.423  -2.7009   1.5680   0.0230
 0XC  CA   C  C     0   0.089  -1.4104  -0.4409   0.0274
 0XC  N    N  N     0  -0.534  -1.5192  -1.6982   0.0603
 0XC  CB   C  CH2   0  -0.486  -0.1504   0.3754  -0.0034
 0XC  CG   C  CH2   0  -0.467   1.1328  -0.4392  -0.0078
 0XC  CD   C  CH2   0  -0.423   2.3698   0.4501  -0.0273
 0XC  CE   C  CH2   0  -0.272   3.6609  -0.3539  -0.0404
 0XC  NZ   N  NH2   0  -0.801   4.8210   0.5260  -0.0481
 0XC  H1   H  HOH1  0   0.486  -4.5635   0.1780   0.0199
 0XC  H3   H  H     0   0.363  -0.6069  -2.1491   0.0650
 0XC  H6   H  HCH2  0   0.265  -0.1830   1.0258  -0.8833
 0XC  H7   H  HCH2  0   0.265  -0.1590   1.0533   0.8561
 0XC  H8   H  HCH2  0   0.230   1.1701  -1.0838   0.8765
 0XC  H9   H  HCH2  0   0.231   1.1538  -1.1016  -0.8794
 0XC  H10  H  HCH2  0   0.219   2.3451   1.1038  -0.9046
 0XC  H11  H  HCH2  0   0.217   2.3593   1.1053   0.8507
 0XC  H12  H  HCH2  0   0.189   3.6499  -1.0569   0.8055
 0XC  H13  H  HCH2  0   0.213   3.6891  -0.9668  -0.9458
 0XC  H14  H  HNH2  0   0.337   4.8691   1.0158   0.8373
 0XC  H15  H  HNH2  0   0.346   5.6656  -0.0299  -0.0944

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
 0XC  O    C    double  1.205  0.020  1.205
 0XC  C    OXT  single  1.319  0.020  1.319
 0XC  C    CA   single  1.513  0.020  1.513
 0XC  CB   CA   single  1.502  0.020  1.502
 0XC  CB   CG   single  1.520  0.020  1.520
 0XC  CA   N    double  1.262  0.020  1.262
 0XC  CG   CD   single  1.524  0.020  1.524
 0XC  CD   CE   single  1.521  0.020  1.521
 0XC  CE   NZ   single  1.456  0.020  1.456
 0XC  OXT  H1   single  0.850  0.020  0.980
 0XC  N    H3   single  0.890  0.020  1.040
 0XC  CB   H6   single  0.970  0.020  1.090
 0XC  CB   H7   single  0.970  0.020  1.090
 0XC  CG   H8   single  0.970  0.020  1.090
 0XC  CG   H9   single  0.970  0.020  1.090
 0XC  CD   H10  single  0.970  0.020  1.090
 0XC  CD   H11  single  0.970  0.020  1.090
 0XC  CE   H12  single  0.970  0.020  1.090
 0XC  CE   H13  single  0.970  0.020  1.090
 0XC  NZ   H14  single  0.890  0.020  1.040
 0XC  NZ   H15  single  0.890  0.020  1.040

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
 0XC  H1   OXT  C    109.63  3.000
 0XC  CA   C    O    122.53  3.000
 0XC  CA   C    OXT  113.24  3.000
 0XC  O    C    OXT  124.24  3.000
 0XC  CB   CA   N    127.90  3.000
 0XC  N    CA   C    117.14  3.000
 0XC  CB   CA   C    114.96  3.000
 0XC  H3   N    CA   111.35  3.000
 0XC  H7   CB   H6   105.25  3.000
 0XC  H7   CB   CG   109.92  3.000
 0XC  H6   CB   CG   109.95  3.000
 0XC  H7   CB   CA   108.30  3.000
 0XC  H6   CB   CA   108.33  3.000
 0XC  CG   CB   CA   114.65  3.000
 0XC  H9   CG   H8   106.62  3.000
 0XC  H9   CG   CD   109.10  3.000
 0XC  H8   CG   CD   109.04  3.000
 0XC  H9   CG   CB   110.05  3.000
 0XC  H8   CG   CB   110.00  3.000
 0XC  CD   CG   CB   111.88  3.000
 0XC  H11  CD   H10  106.56  3.000
 0XC  H11  CD   CE   109.34  3.000
 0XC  H10  CD   CE   109.15  3.000
 0XC  H11  CD   CG   109.33  3.000
 0XC  H10  CD   CG   109.91  3.000
 0XC  CE   CD   CG   112.38  3.000
 0XC  H13  CE   H12  106.18  3.000
 0XC  H13  CE   NZ   108.29  3.000
 0XC  H12  CE   NZ   113.47  3.000
 0XC  H13  CE   CD   108.98  3.000
 0XC  H12  CE   CD   108.82  3.000
 0XC  NZ   CE   CD   110.91  3.000
 0XC  H15  NZ   H14  105.43  3.000
 0XC  H15  NZ   CE   109.46  3.000
 0XC  H14  NZ   CE   108.99  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
 0XC  CONST_01  H1   OXT  C   O       0.00   0.0  0
 0XC  Var_01    CB   CA   C   OXT   178.54  30.0  2
 0XC  Var_02    CG   CB   CA  C    -179.59  30.0  2
 0XC  Var_03    CD   CG   CB  CA   -179.51  30.0  3
 0XC  Var_04    CE   CD   CG  CB   -179.65  30.0  3
 0XC  Var_05    NZ   CE   CD  CG   -179.54  30.0  3
 0XC  Var_06    H14  NZ   CE  CD     67.43  30.0  3

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
 0XC  plan-1  OXT  0.020
 0XC  plan-1  C    0.020
 0XC  plan-1  O    0.020
 0XC  plan-1  CA   0.020
 0XC  plan-1  H1   0.020
 0XC  plan-2  C    0.020
 0XC  plan-2  CA   0.020
 0XC  plan-2  N    0.020
 0XC  plan-2  CB   0.020
 0XC  plan-2  H3   0.020

