# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:32:24 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 8-aminooctanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCCC(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
 8AC  8AC  '8-aminooctanoic acid     '  ligand  27  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8AC
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
 8AC  NAA   N  NH2    0  -0.801  -6.0169   0.4395  -0.0358
 8AC  OAB   O  O      0  -0.610   4.1191   1.3157  -0.1332
 8AC  OAC   O  OC    -1  -0.635   5.1281  -0.6460   0.1607
 8AC  CAD   C  CH2    0  -0.272  -4.8494  -0.4319  -0.0412
 8AC  CAE   C  CH2    0  -0.425  -3.5620   0.3780  -0.0383
 8AC  CAF   C  CH2    0  -0.417  -2.3138  -0.4955  -0.0368
 8AC  CAG   C  CH2    0  -0.409  -1.0185   0.3066  -0.0379
 8AC  CAH   C  CH2    0  -0.409   0.2298  -0.5673  -0.0232
 8AC  CAI   C  CH2    0  -0.402   1.5267   0.2335  -0.0216
 8AC  CAJ   C  CH2    0  -0.581   2.7634  -0.6502   0.0090
 8AC  CAK   C  C      0   0.409   4.1193   0.0776   0.0148
 8AC  HNAA  H  HNH2   0   0.344  -6.8580  -0.1226  -0.0671
 8AC  HNAB  H  HNH2   0   0.336  -6.0555   0.9326   0.8483
 8AC  HAD   H  HCH2   0   0.185  -4.8262  -1.1370   0.8029
 8AC  HADA  H  HCH2   0   0.210  -4.8826  -1.0434  -0.9477
 8AC  HAE   H  HCH2   0   0.210  -3.5521   1.0384  -0.9115
 8AC  HAEA  H  HCH2   0   0.209  -3.5475   1.0307   0.8424
 8AC  HAF   H  HCH2   0   0.207  -2.3305  -1.1532   0.8395
 8AC  HAFA  H  HCH2   0   0.207  -2.3314  -1.1563  -0.9110
 8AC  HAG   H  HCH2   0   0.205  -0.9952   0.9586  -0.9185
 8AC  HAGA  H  HCH2   0   0.205  -1.0041   0.9733   0.8319
 8AC  HAH   H  HCH2   0   0.202   0.2018  -1.2204   0.8570
 8AC  HAHA  H  HCH2   0   0.202   0.2137  -1.2354  -0.8924
 8AC  HAI   H  HCH2   0   0.200   1.5533   0.8784  -0.9050
 8AC  HAIA  H  HCH2   0   0.199   1.5310   0.9071   0.8413
 8AC  HAJ   H  HCH2   0   0.213   2.7228  -1.3105   0.8831
 8AC  HAJA  H  HCH2   0   0.217   2.7485  -1.3276  -0.8541

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
 8AC  CAD  NAA   single  1.457  0.020  1.457
 8AC  NAA  HNAA  single  0.890  0.020  1.040
 8AC  NAA  HNAB  single  0.890  0.020  1.040
 8AC  OAB  CAK   deloc   1.247  0.020  1.247
 8AC  CAK  OAC   deloc   1.250  0.020  1.250
 8AC  CAE  CAD   single  1.521  0.020  1.521
 8AC  CAD  HAD   single  0.970  0.020  1.090
 8AC  CAD  HADA  single  0.970  0.020  1.090
 8AC  CAE  CAF   single  1.523  0.020  1.523
 8AC  CAE  HAE   single  0.970  0.020  1.090
 8AC  CAE  HAEA  single  0.970  0.020  1.090
 8AC  CAF  CAG   single  1.524  0.020  1.524
 8AC  CAF  HAF   single  0.970  0.020  1.090
 8AC  CAF  HAFA  single  0.970  0.020  1.090
 8AC  CAH  CAG   single  1.524  0.020  1.524
 8AC  CAG  HAG   single  0.970  0.020  1.090
 8AC  CAG  HAGA  single  0.970  0.020  1.090
 8AC  CAH  CAI   single  1.524  0.020  1.524
 8AC  CAH  HAH   single  0.970  0.020  1.090
 8AC  CAH  HAHA  single  0.970  0.020  1.090
 8AC  CAJ  CAI   single  1.520  0.020  1.520
 8AC  CAI  HAI   single  0.970  0.020  1.090
 8AC  CAI  HAIA  single  0.970  0.020  1.090
 8AC  CAK  CAJ   single  1.539  0.020  1.539
 8AC  CAJ  HAJ   single  0.970  0.020  1.090
 8AC  CAJ  HAJA  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
 8AC  HNAB  NAA  HNAA  105.40  3.000
 8AC  HNAB  NAA  CAD   108.96  3.000
 8AC  HNAA  NAA  CAD   109.49  3.000
 8AC  HADA  CAD  HAD   106.15  3.000
 8AC  HADA  CAD  CAE   108.96  3.000
 8AC  HAD   CAD  CAE   108.79  3.000
 8AC  HADA  CAD  NAA   108.24  3.000
 8AC  HAD   CAD  NAA   113.41  3.000
 8AC  CAE   CAD  NAA   111.09  3.000
 8AC  HAEA  CAE  HAE   106.35  3.000
 8AC  HAEA  CAE  CAF   109.25  3.000
 8AC  HAE   CAE  CAF   109.83  3.000
 8AC  HAEA  CAE  CAD   109.25  3.000
 8AC  HAE   CAE  CAD   109.11  3.000
 8AC  CAF   CAE  CAD   112.84  3.000
 8AC  HAFA  CAF  HAF   106.00  3.000
 8AC  HAFA  CAF  CAG   109.30  3.000
 8AC  HAF   CAF  CAG   109.24  3.000
 8AC  HAFA  CAF  CAE   109.38  3.000
 8AC  HAF   CAF  CAE   109.42  3.000
 8AC  CAG   CAF  CAE   113.25  3.000
 8AC  HAGA  CAG  HAG   105.99  3.000
 8AC  HAGA  CAG  CAH   109.30  3.000
 8AC  HAG   CAG  CAH   109.36  3.000
 8AC  HAGA  CAG  CAF   109.32  3.000
 8AC  HAG   CAG  CAF   109.38  3.000
 8AC  CAH   CAG  CAF   113.24  3.000
 8AC  HAHA  CAH  HAH   105.85  3.000
 8AC  HAHA  CAH  CAI   109.48  3.000
 8AC  HAH   CAH  CAI   109.50  3.000
 8AC  HAHA  CAH  CAG   109.25  3.000
 8AC  HAH   CAH  CAG   109.18  3.000
 8AC  CAI   CAH  CAG   113.31  3.000
 8AC  HAIA  CAI  HAI   105.88  3.000
 8AC  HAIA  CAI  CAJ   109.79  3.000
 8AC  HAI   CAI  CAJ   109.82  3.000
 8AC  HAIA  CAI  CAH   109.12  3.000
 8AC  HAI   CAI  CAH   109.24  3.000
 8AC  CAJ   CAI  CAH   112.75  3.000
 8AC  HAJA  CAJ  HAJ   104.77  3.000
 8AC  HAJA  CAJ  CAK   107.87  3.000
 8AC  HAJ   CAJ  CAK   108.33  3.000
 8AC  HAJA  CAJ  CAI   109.39  3.000
 8AC  HAJ   CAJ  CAI   109.64  3.000
 8AC  CAK   CAJ  CAI   116.22  3.000
 8AC  CAJ   CAK  OAC   115.96  3.000
 8AC  CAJ   CAK  OAB   117.97  3.000
 8AC  OAC   CAK  OAB   126.07  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
 8AC  Var_01  CAF   CAE  CAD  NAA   179.71  30.0  1
 8AC  Var_02  CAI   CAJ  CAK  OAB    -6.66  30.0  3
 8AC  Var_03  CAG   CAF  CAE  CAD   179.84  30.0  3
 8AC  Var_04  CAH   CAG  CAF  CAE   179.46  30.0  3
 8AC  Var_05  CAI   CAH  CAG  CAF  -179.89  30.0  1
 8AC  Var_06  CAJ   CAI  CAH  CAG   179.35  30.0  3
 8AC  Var_07  CAK   CAJ  CAI  CAH  -179.91  30.0  1
 8AC  Var_08  HNAA  NAA  CAD  CAE   178.25  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
 8AC  plan-1  OAB  0.020
 8AC  plan-1  OAC  0.020
 8AC  plan-1  CAJ  0.020
 8AC  plan-1  CAK  0.020

