# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:13:34 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 6-azanyl-2-oxidanylidene-hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCC(=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
 7C3  7C3  '6-azanyl-2-oxidanylidene-hexanoic acid'  ligand  21  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7C3
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
 7C3  OXT  O  OH1   0  -0.571  -3.7498  -0.3885  -0.0473
 7C3  C    C  C     0   0.482  -2.6957   0.3956  -0.0035
 7C3  O    O  O     0  -0.405  -2.7158   1.5966   0.0407
 7C3  CA   C  C     0   0.294  -1.3856  -0.4123  -0.0143
 7C3  OA   O  O     0  -0.348  -1.4347  -1.6133  -0.0387
 7C3  CB   C  CH2   0  -0.560  -0.1282   0.3957   0.0072
 7C3  CG   C  CH2   0  -0.424   1.1442  -0.4346  -0.0106
 7C3  CD   C  CH2   0  -0.428   2.3881   0.4450   0.0006
 7C3  CE   C  CH2   0  -0.272   3.6734  -0.3678  -0.0136
 7C3  NZ   N  NH2   0  -0.801   4.8399   0.5038  -0.0097
 7C3  H1   H  HOH1  0   0.493  -4.5638   0.1390  -0.0374
 7C3  H2   H  HCH2  0   0.281  -0.1551   1.0841  -0.8452
 7C3  H3   H  HCH2  0   0.282  -0.1578   1.0449   0.8897
 7C3  H4   H  HCH2  0   0.229   1.1636  -1.1035   0.8541
 7C3  H5   H  HCH2  0   0.229   1.1571  -1.0743  -0.8973
 7C3  H6   H  HCH2  0   0.216   2.3709   1.1108  -0.8698
 7C3  H7   H  HCH2  0   0.218   2.3817   1.0902   0.8846
 7C3  H8   H  HCH2  0   0.213   3.7090  -0.9922   0.8839
 7C3  H9   H  HCH2  0   0.189   3.6462  -1.0602  -0.8678
 7C3  H10  H  HNH2  0   0.346   5.6809  -0.0583   0.0180
 7C3  H11  H  HNH2  0   0.337   4.8798   1.0053  -0.8889

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
 7C3  CE   CD   single  1.521  0.020  1.521
 7C3  CE   NZ   single  1.456  0.020  1.456
 7C3  CD   CG   single  1.523  0.020  1.523
 7C3  CG   CB   single  1.519  0.020  1.519
 7C3  CB   CA   single  1.495  0.020  1.495
 7C3  O    C    double  1.202  0.020  1.202
 7C3  CA   C    single  1.539  0.020  1.539
 7C3  CA   OA   double  1.202  0.020  1.202
 7C3  C    OXT  single  1.314  0.020  1.314
 7C3  OXT  H1   single  0.850  0.020  0.980
 7C3  CB   H2   single  0.970  0.020  1.090
 7C3  CB   H3   single  0.970  0.020  1.090
 7C3  CG   H4   single  0.970  0.020  1.090
 7C3  CG   H5   single  0.970  0.020  1.090
 7C3  CD   H6   single  0.970  0.020  1.090
 7C3  CD   H7   single  0.970  0.020  1.090
 7C3  CE   H8   single  0.970  0.020  1.090
 7C3  CE   H9   single  0.970  0.020  1.090
 7C3  NZ   H10  single  0.890  0.020  1.040
 7C3  NZ   H11  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
 7C3  H1   OXT  C    110.38  3.000
 7C3  CA   C    O    122.61  3.000
 7C3  CA   C    OXT  111.67  3.000
 7C3  O    C    OXT  125.72  3.000
 7C3  CB   CA   OA   125.07  3.000
 7C3  OA   CA   C    119.32  3.000
 7C3  CB   CA   C    115.61  3.000
 7C3  H3   CB   H2   104.69  3.000
 7C3  H3   CB   CG   110.84  3.000
 7C3  H2   CB   CG   110.78  3.000
 7C3  H3   CB   CA   108.00  3.000
 7C3  H2   CB   CA   107.92  3.000
 7C3  CG   CB   CA   114.13  3.000
 7C3  H5   CG   H4   106.44  3.000
 7C3  H5   CG   CD   109.52  3.000
 7C3  H4   CG   CD   109.44  3.000
 7C3  H5   CG   CB   109.82  3.000
 7C3  H4   CG   CB   109.87  3.000
 7C3  CD   CG   CB   111.60  3.000
 7C3  H7   CD   H6   106.45  3.000
 7C3  H7   CD   CE   109.12  3.000
 7C3  H6   CD   CE   109.30  3.000
 7C3  H7   CD   CG   109.97  3.000
 7C3  H6   CD   CG   109.40  3.000
 7C3  CE   CD   CG   112.42  3.000
 7C3  H9   CE   H8   106.19  3.000
 7C3  H9   CE   NZ   113.49  3.000
 7C3  H8   CE   NZ   108.26  3.000
 7C3  H9   CE   CD   108.83  3.000
 7C3  H8   CE   CD   108.96  3.000
 7C3  NZ   CE   CD   110.92  3.000
 7C3  H11  NZ   H10  105.43  3.000
 7C3  H11  NZ   CE   109.00  3.000
 7C3  H10  NZ   CE   109.47  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
 7C3  CONST_01  H1   OXT  C   O       0.00   0.0  0
 7C3  Var_01    CB   CA   C   OXT   178.89  30.0  2
 7C3  Var_02    CG   CB   CA  C    -179.74  30.0  1
 7C3  Var_03    CD   CG   CB  CA    179.52  30.0  1
 7C3  Var_04    CE   CD   CG  CB    179.86  30.0  1
 7C3  Var_05    NZ   CE   CD  CG    179.69  30.0  1
 7C3  Var_06    H10  NZ   CE  CD    177.76  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
 7C3  plan-1  C    0.020
 7C3  plan-1  CA   0.020
 7C3  plan-1  OA   0.020
 7C3  plan-1  CB   0.020
 7C3  plan-2  OXT  0.020
 7C3  plan-2  C    0.020
 7C3  plan-2  O    0.020
 7C3  plan-2  CA   0.020
 7C3  plan-2  H1   0.020

