# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 19:54:21 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (2~{S})-2-azanyl-4-methoxy-4-oxidanylidene-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[C@H](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
 FL6  FL6  '(2~{S})-2-azanyl-4-methoxy-4-oxidanylidene-butanoic acid'  L-peptide  18  10  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_FL6
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
 FL6  N    N  NH2    0  -0.788  -21.7762   1.6293  2.4756
 FL6  CA   C  CH1    0  -0.224  -21.7979   1.3204  3.9012
 FL6  C    C  C      0   0.418  -21.5425   2.5333  4.8323
 FL6  O    O  O      0  -0.592  -20.9418   2.3004  5.9026
 FL6  CB   C  CH2    0  -0.559  -20.8232   0.1851  4.1886
 FL6  CG   C  C      0   0.600  -20.9656  -0.3544  5.5831
 FL6  OD1  O  O      0  -0.470  -22.0199  -0.6409  6.0984
 FL6  OD2  O  O2     0  -0.456  -19.7913  -0.5894  6.1621
 FL6  CM1  C  CH3    0  -0.421  -19.8082  -1.1438  7.4730
 FL6  OXT  O  OC    -1  -0.604  -21.9844   3.6319  4.4457
 FL6  H1   H  HNH2   0   0.334  -22.3696   2.4378  2.3331
 FL6  H2   H  HNH2   0   0.327  -20.8464   1.9539  2.2302
 FL6  H4   H  HCH1   0   0.225  -22.8078   0.9566  4.1296
 FL6  H5   H  HCH2   0   0.263  -21.0275  -0.6440  3.5028
 FL6  H6   H  HCH2   0   0.243  -19.7964   0.5057  4.0027
 FL6  H7   H  HCH3   0   0.243  -18.7678  -1.2517  7.7673
 FL6  H8   H  HCH3   0   0.231  -20.3132  -0.4858  8.1809
 FL6  H9   H  HCH3   0   0.230  -20.2891  -2.1221  7.4933

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
 FL6  N    CA   single  1.458  0.019  1.458
 FL6  CA   CB   single  1.530  0.020  1.530
 FL6  CA   C    single  1.525  0.021  1.525
 FL6  CB   CG   single  1.502  0.020  1.502
 FL6  C    O    deloc   1.231  0.020  1.231
 FL6  CG   OD1  double  1.208  0.020  1.208
 FL6  CG   OD2  single  1.330  0.020  1.330
 FL6  OD2  CM1  single  1.423  0.020  1.423
 FL6  C    OXT  deloc   1.246  0.020  1.246
 FL6  N    H1   single  0.890  0.020  1.040
 FL6  N    H2   single  0.890  0.020  1.040
 FL6  CA   H4   single  0.970  0.020  1.090
 FL6  CB   H5   single  0.970  0.020  1.090
 FL6  CB   H6   single  0.970  0.020  1.090
 FL6  CM1  H7   single  0.970  0.020  1.090
 FL6  CM1  H8   single  0.970  0.020  1.090
 FL6  CM1  H9   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
 FL6  H2   N    H1   104.32  3.000
 FL6  H2   N    CA   108.52  3.000
 FL6  H1   N    CA   107.32  3.000
 FL6  H4   CA   CB   107.60  3.000
 FL6  H4   CA   C    106.61  3.000
 FL6  CB   CA   C    110.10  1.900
 FL6  H4   CA   N    106.70  3.000
 FL6  C    CA   N    111.00  2.800
 FL6  CB   CA   N    110.50  1.700
 FL6  OXT  C    O    126.94  3.000
 FL6  OXT  C    CA   116.43  3.000
 FL6  O    C    CA   120.80  1.700
 FL6  H6   CB   H5   106.92  3.000
 FL6  H6   CB   CG   110.66  3.000
 FL6  H5   CB   CG   106.96  3.000
 FL6  H6   CB   CA   110.54  3.000
 FL6  H5   CB   CA   109.06  3.000
 FL6  CG   CB   CA   112.47  3.000
 FL6  OD2  CG   OD1  122.89  3.000
 FL6  OD2  CG   CB   112.57  3.000
 FL6  OD1  CG   CB   124.33  3.000
 FL6  CM1  OD2  CG   117.33  3.000
 FL6  H9   CM1  H8   108.98  3.000
 FL6  H9   CM1  H7   109.15  3.000
 FL6  H8   CM1  H7   109.12  3.000
 FL6  H9   CM1  OD2  111.83  3.000
 FL6  H8   CM1  OD2  111.62  3.000
 FL6  H7   CM1  OD2  106.07  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
 FL6  Var_01  OD1  CG   CB   CA    47.38  30.0  3
 FL6  Var_02  H7   CM1  OD2  CG  -179.60  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
 FL6  chir_01  CA  N  CB  C  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
 FL6  plan-1  CA   0.020
 FL6  plan-1  C    0.020
 FL6  plan-1  O    0.020
 FL6  plan-1  OXT  0.020
 FL6  plan-2  CB   0.020
 FL6  plan-2  CG   0.020
 FL6  plan-2  OD1  0.020
 FL6  plan-2  OD2  0.020

