# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:28:21 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  20  10  .  2021-08-05  2021-08-05  
;
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  OC     0  -0.460  -3.7676  -0.2724   0.0208
 7C3  C    C  C      0   0.245  -2.7376   0.4167   0.0062
 7C3  O    O  O     -1  -0.628  -2.6293   1.6554  -0.0001
 7C3  CA   C  C      0   0.181  -1.3962  -0.3754  -0.0103
 7C3  OA   O  O      0  -0.340  -1.4000  -1.5843  -0.0502
 7C3  CB   C  CH2    0  -0.548  -0.1198   0.4201   0.0309
 7C3  CG   C  CH2    0  -0.479   1.1505  -0.4136   0.0079
 7C3  CD   C  CH2    0  -0.385   2.4030   0.4530   0.0399
 7C3  CE   C  CH2    0  -0.258   3.6830  -0.3679   0.0098
 7C3  NZ   N  NH2    0  -0.801   4.8576   0.4930   0.0453
 7C3  H2   H  HCH2   0   0.281  -0.1338   1.1243  -0.8078
 7C3  H3   H  HCH2   0   0.282  -0.1478   1.0573   0.9219
 7C3  H4   H  HCH2   0   0.190   1.1628  -1.0990   0.8606
 7C3  H5   H  HCH2   0   0.234   1.1665  -1.0412  -0.8882
 7C3  H6   H  HCH2   0   0.219   2.3937   1.1378  -0.8160
 7C3  H7   H  HCH2   0   0.267   2.4013   1.0805   0.9370
 7C3  H8   H  HCH2   0   0.179   3.7086  -1.0190   0.8883
 7C3  H9   H  HCH2   0   0.160   3.6554  -1.0349  -0.8645
 7C3  H10  H  HNH2   0   0.348   5.6947  -0.0767   0.0527
 7C3  H11  H  HNH2   0   0.312   4.9016   1.0258  -0.8156

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  1.457  0.020  1.457
 7C3  CD  CG   single  1.523  0.020  1.523
 7C3  CG  CB   single  1.520  0.020  1.520
 7C3  CB  CA   single  1.505  0.020  1.505
 7C3  O   C    deloc   1.243  0.020  1.243
 7C3  CA  C    single  1.558  0.020  1.558
 7C3  CA  OA   double  1.209  0.020  1.209
 7C3  C   OXT  deloc   1.239  0.020  1.239
 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  CA   C   O    115.56  3.000
 7C3  CA   C   OXT  115.66  3.000
 7C3  O    C   OXT  128.78  3.000
 7C3  CB   CA  OA   122.15  3.000
 7C3  OA   CA  C    120.38  3.000
 7C3  CB   CA  C    117.47  3.000
 7C3  H3   CB  H2   104.39  3.000
 7C3  H3   CB  CG   110.65  3.000
 7C3  H2   CB  CG   110.60  3.000
 7C3  H3   CB  CA   107.94  3.000
 7C3  H2   CB  CA   107.95  3.000
 7C3  CG   CB  CA   114.75  3.000
 7C3  H5   CG  H4   106.19  3.000
 7C3  H5   CG  CD   109.36  3.000
 7C3  H4   CG  CD   109.31  3.000
 7C3  H5   CG  CB   109.83  3.000
 7C3  H4   CG  CB   109.96  3.000
 7C3  CD   CG  CB   112.01  3.000
 7C3  H7   CD  H6   106.36  3.000
 7C3  H7   CD  CE   109.08  3.000
 7C3  H6   CD  CE   109.20  3.000
 7C3  H7   CD  CG   110.00  3.000
 7C3  H6   CD  CG   109.39  3.000
 7C3  CE   CD  CG   112.61  3.000
 7C3  H9   CE  H8   106.14  3.000
 7C3  H9   CE  NZ   113.45  3.000
 7C3  H8   CE  NZ   108.26  3.000
 7C3  H9   CE  CD   108.77  3.000
 7C3  H8   CE  CD   108.97  3.000
 7C3  NZ   CE  CD   111.05  3.000
 7C3  H11  NZ  H10  105.43  3.000
 7C3  H11  NZ  CE   108.96  3.000
 7C3  H10  NZ  CE   109.53  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  Var_01  CB   CA  C   OXT  -177.46  30.0  2
 7C3  Var_02  CG   CB  CA  C    -179.82  30.0  2
 7C3  Var_03  CD   CG  CB  CA    179.52  30.0  1
 7C3  Var_04  CE   CD  CG  CB   -179.69  30.0  1
 7C3  Var_05  NZ   CE  CD  CG   -179.84  30.0  1
 7C3  Var_06  H10  NZ  CE  CD    178.30  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

