# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:31:46 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  21  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  OC     0  -0.592  -3.7750  -0.2876   0.1902
 0XC  C    C  C      0   0.384  -2.7291   0.3585   0.0225
 0XC  O    O  O     -1  -0.591  -2.6149   1.5903  -0.1291
 0XC  CA   C  C      0   0.044  -1.4094  -0.4402  -0.0063
 0XC  N    N  N      0  -0.573  -1.4768  -1.7061  -0.0086
 0XC  CB   C  CH2    0  -0.478  -0.1364   0.3666  -0.0398
 0XC  CG   C  CH2    0  -0.463   1.1533  -0.4385  -0.0039
 0XC  CD   C  CH2    0  -0.420   2.3914   0.4493  -0.0134
 0XC  CE   C  CH2    0  -0.271   3.6825  -0.3544   0.0200
 0XC  NZ   N  NH2    0  -0.801   4.8450   0.5225   0.0245
 0XC  H3   H  H      0   0.334  -0.5472  -2.1209  -0.0376
 0XC  H6   H  HCH2   0   0.243  -0.1554   0.9965  -0.9348
 0XC  H7   H  HCH2   0   0.239  -0.1559   1.0703   0.7983
 0XC  H8   H  HCH2   0   0.220   1.1745  -1.0707   0.8906
 0XC  H9   H  HCH2   0   0.220   1.1978  -1.1172  -0.8628
 0XC  H10  H  HCH2   0   0.215   2.3868   1.0864  -0.9034
 0XC  H11  H  HCH2   0   0.213   2.3616   1.1231   0.8504
 0XC  H12  H  HCH2   0   0.187   3.6489  -1.0422   0.8779
 0XC  H13  H  HCH2   0   0.211   3.7320  -0.9844  -0.8730
 0XC  H14  H  HNH2   0   0.337   4.8722   1.0295   0.9011
 0XC  H15  H  HNH2   0   0.345   5.6891  -0.0357   0.0094

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    deloc   1.246  0.020  1.246
 0XC  C   OXT  deloc   1.241  0.020  1.241
 0XC  C   CA   single  1.543  0.020  1.543
 0XC  CB  CA   single  1.507  0.020  1.507
 0XC  CB  CG   single  1.521  0.020  1.521
 0XC  CA  N    double  1.268  0.020  1.268
 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  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  CA   C   O    115.53  3.000
 0XC  CA   C   OXT  117.00  3.000
 0XC  O    C   OXT  127.47  3.000
 0XC  CB   CA  N    125.40  3.000
 0XC  N    CA  C    118.13  3.000
 0XC  CB   CA  C    116.47  3.000
 0XC  H3   N   CA   111.00  3.000
 0XC  H7   CB  H6   104.82  3.000
 0XC  H7   CB  CG   109.72  3.000
 0XC  H6   CB  CG   109.80  3.000
 0XC  H7   CB  CA   108.17  3.000
 0XC  H6   CB  CA   108.15  3.000
 0XC  CG   CB  CA   115.61  3.000
 0XC  H9   CG  H8   106.37  3.000
 0XC  H9   CG  CD   108.85  3.000
 0XC  H8   CG  CD   109.00  3.000
 0XC  H9   CG  CB   110.12  3.000
 0XC  H8   CG  CB   109.95  3.000
 0XC  CD   CG  CB   112.37  3.000
 0XC  H11  CD  H10  106.44  3.000
 0XC  H11  CD  CE   109.30  3.000
 0XC  H10  CD  CE   109.21  3.000
 0XC  H11  CD  CG   109.35  3.000
 0XC  H10  CD  CG   109.93  3.000
 0XC  CE   CD  CG   112.44  3.000
 0XC  H13  CE  H12  106.14  3.000
 0XC  H13  CE  NZ   108.25  3.000
 0XC  H12  CE  NZ   113.48  3.000
 0XC  H13  CE  CD   108.95  3.000
 0XC  H12  CE  CD   108.75  3.000
 0XC  NZ   CE  CD   111.07  3.000
 0XC  H15  NZ  H14  105.46  3.000
 0XC  H15  NZ  CE   109.49  3.000
 0XC  H14  NZ  CE   109.00  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  Var_01  CB   CA  C   OXT  -172.72  30.0  2
 0XC  Var_02  CG   CB  CA  C     177.33  30.0  2
 0XC  Var_03  CD   CG  CB  CA   -178.88  30.0  3
 0XC  Var_04  CE   CD  CG  CB   -179.90  30.0  3
 0XC  Var_05  NZ   CE  CD  CG   -179.38  30.0  3
 0XC  Var_06  H14  NZ  CE  CD     67.36  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-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

