# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 15:04:22 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: undecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC(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
 11A  11A  'undecanoic acid          '  ligand  34  13  .  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_11A
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
 11A  CAA   C  CH3    0  -0.663   7.4512   0.4635  -0.0138
 11A  CAD   C  CH2    0  -0.419   6.2113  -0.4200   0.0096
 11A  CAE   C  CH2    0  -0.406   4.9161   0.3830  -0.0108
 11A  CAF   C  CH2    0  -0.412   3.6641  -0.4851   0.0142
 11A  CAG   C  CH2    0  -0.411   2.3727   0.3235   0.0059
 11A  CAH   C  CH2    0  -0.411   1.1180  -0.5408   0.0191
 11A  CAI   C  CH2    0  -0.410  -0.1724   0.2692   0.0093
 11A  CAJ   C  CH2    0  -0.409  -1.4280  -0.5939   0.0116
 11A  CAK   C  CH2    0  -0.402  -2.7180   0.2181  -0.0002
 11A  CAL   C  CH2    0  -0.581  -3.9621  -0.6553  -0.0136
 11A  CAM   C  C      0   0.409  -5.3128   0.0817  -0.0428
 11A  OAC   O  OC    -1  -0.635  -6.3299  -0.6443  -0.0719
 11A  OAB   O  O      0  -0.610  -5.2998   1.3284  -0.0381
 11A  HAA1  H  HCH3   0   0.216   7.4857   1.1150   0.8615
 11A  HAA2  H  HCH3   0   0.225   8.3685  -0.1265  -0.0217
 11A  HAA3  H  HCH3   0   0.215   7.4619   1.1016  -0.8996
 11A  HAD1  H  HCH2   0   0.210   6.2277  -1.1009  -0.8475
 11A  HAD2  H  HCH2   0   0.210   6.2284  -1.0555   0.9007
 11A  HAE1  H  HCH2   0   0.205   4.9014   1.0663   0.8461
 11A  HAE2  H  HCH2   0   0.205   4.8994   1.0193  -0.9032
 11A  HAF1  H  HCH2   0   0.206   3.6742  -1.1600  -0.8492
 11A  HAF2  H  HCH2   0   0.206   3.6848  -1.1289   0.9012
 11A  HAG1  H  HCH2   0   0.206   2.3598   0.9961   0.8711
 11A  HAG2  H  HCH2   0   0.205   2.3574   0.9704  -0.8790
 11A  HAH1  H  HCH2   0   0.205   1.1322  -1.2105  -0.8485
 11A  HAH2  H  HCH2   0   0.205   1.1332  -1.1900   0.9020
 11A  HAI1  H  HCH2   0   0.204  -0.1883   0.9369   0.8786
 11A  HAI2  H  HCH2   0   0.204  -0.1832   0.9211  -0.8718
 11A  HAJ1  H  HCH2   0   0.201  -1.4083  -1.2602  -0.8588
 11A  HAJ2  H  HCH2   0   0.201  -1.4154  -1.2488   0.8908
 11A  HAK1  H  HCH2   0   0.200  -2.7368   0.8781   0.8728
 11A  HAK2  H  HCH2   0   0.199  -2.7184   0.8762  -0.8744
 11A  HAL1  H  HCH2   0   0.215  -3.9247  -1.3320  -0.8760
 11A  HAL2  H  HCH2   0   0.216  -3.9543  -1.3178   0.8605

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
 11A  CAA  CAD   single  1.523  0.020  1.523
 11A  CAA  HAA1  single  0.970  0.020  1.090
 11A  CAA  HAA2  single  0.970  0.020  1.090
 11A  CAA  HAA3  single  0.970  0.020  1.090
 11A  CAD  CAE   single  1.524  0.020  1.524
 11A  CAD  HAD1  single  0.970  0.020  1.090
 11A  CAD  HAD2  single  0.970  0.020  1.090
 11A  CAE  CAF   single  1.524  0.020  1.524
 11A  CAE  HAE1  single  0.970  0.020  1.090
 11A  CAE  HAE2  single  0.970  0.020  1.090
 11A  CAF  CAG   single  1.524  0.020  1.524
 11A  CAF  HAF1  single  0.970  0.020  1.090
 11A  CAF  HAF2  single  0.970  0.020  1.090
 11A  CAG  CAH   single  1.524  0.020  1.524
 11A  CAG  HAG1  single  0.970  0.020  1.090
 11A  CAG  HAG2  single  0.970  0.020  1.090
 11A  CAH  CAI   single  1.524  0.020  1.524
 11A  CAH  HAH1  single  0.970  0.020  1.090
 11A  CAH  HAH2  single  0.970  0.020  1.090
 11A  CAI  CAJ   single  1.524  0.020  1.524
 11A  CAI  HAI1  single  0.970  0.020  1.090
 11A  CAI  HAI2  single  0.970  0.020  1.090
 11A  CAJ  CAK   single  1.524  0.020  1.524
 11A  CAJ  HAJ1  single  0.970  0.020  1.090
 11A  CAJ  HAJ2  single  0.970  0.020  1.090
 11A  CAK  CAL   single  1.520  0.020  1.520
 11A  CAK  HAK1  single  0.970  0.020  1.090
 11A  CAK  HAK2  single  0.970  0.020  1.090
 11A  CAL  CAM   single  1.539  0.020  1.539
 11A  CAL  HAL1  single  0.970  0.020  1.090
 11A  CAL  HAL2  single  0.970  0.020  1.090
 11A  CAM  OAC   deloc   1.250  0.020  1.250
 11A  CAM  OAB   deloc   1.247  0.020  1.247

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
 11A  HAA3  CAA  HAA2  107.58  3.000
 11A  HAA3  CAA  HAA1  107.54  3.000
 11A  HAA2  CAA  HAA1  107.58  3.000
 11A  HAA3  CAA  CAD   111.08  3.000
 11A  HAA2  CAA  CAD   111.78  3.000
 11A  HAA1  CAA  CAD   111.08  3.000
 11A  HAD2  CAD  HAD1  106.03  3.000
 11A  HAD2  CAD  CAE   109.27  3.000
 11A  HAD1  CAD  CAE   109.26  3.000
 11A  HAD2  CAD  CAA   109.67  3.000
 11A  HAD1  CAD  CAA   109.68  3.000
 11A  CAE   CAD  CAA   112.71  3.000
 11A  HAE2  CAE  HAE1  105.93  3.000
 11A  HAE2  CAE  CAF   109.37  3.000
 11A  HAE1  CAE  CAF   109.35  3.000
 11A  HAE2  CAE  CAD   109.25  3.000
 11A  HAE1  CAE  CAD   109.23  3.000
 11A  CAF   CAE  CAD   113.44  3.000
 11A  HAF2  CAF  HAF1  106.00  3.000
 11A  HAF2  CAF  CAG   109.40  3.000
 11A  HAF1  CAF  CAG   109.29  3.000
 11A  HAF2  CAF  CAE   109.42  3.000
 11A  HAF1  CAF  CAE   109.29  3.000
 11A  CAG   CAF  CAE   113.20  3.000
 11A  HAG2  CAG  HAG1  105.96  3.000
 11A  HAG2  CAG  CAH   109.28  3.000
 11A  HAG1  CAG  CAH   109.37  3.000
 11A  HAG2  CAG  CAF   109.23  3.000
 11A  HAG1  CAG  CAF   109.35  3.000
 11A  CAH   CAG  CAF   113.38  3.000
 11A  HAH2  CAH  HAH1  106.00  3.000
 11A  HAH2  CAH  CAI   109.38  3.000
 11A  HAH1  CAH  CAI   109.31  3.000
 11A  HAH2  CAH  CAG   109.36  3.000
 11A  HAH1  CAH  CAG   109.21  3.000
 11A  CAI   CAH  CAG   113.31  3.000
 11A  HAI2  CAI  HAI1  105.97  3.000
 11A  HAI2  CAI  CAJ   109.27  3.000
 11A  HAI1  CAI  CAJ   109.38  3.000
 11A  HAI2  CAI  CAH   109.25  3.000
 11A  HAI1  CAI  CAH   109.33  3.000
 11A  CAJ   CAI  CAH   113.37  3.000
 11A  HAJ2  CAJ  HAJ1  105.87  3.000
 11A  HAJ2  CAJ  CAK   109.52  3.000
 11A  HAJ1  CAJ  CAK   109.44  3.000
 11A  HAJ2  CAJ  CAI   109.28  3.000
 11A  HAJ1  CAJ  CAI   109.17  3.000
 11A  CAK   CAJ  CAI   113.31  3.000
 11A  HAK2  CAK  HAK1  105.93  3.000
 11A  HAK2  CAK  CAL   109.77  3.000
 11A  HAK1  CAK  CAL   109.84  3.000
 11A  HAK2  CAK  CAJ   109.08  3.000
 11A  HAK1  CAK  CAJ   109.24  3.000
 11A  CAL   CAK  CAJ   112.75  3.000
 11A  HAL2  CAL  HAL1  104.70  3.000
 11A  HAL2  CAL  CAM   108.10  3.000
 11A  HAL1  CAL  CAM   108.09  3.000
 11A  HAL2  CAL  CAK   109.52  3.000
 11A  HAL1  CAL  CAK   109.48  3.000
 11A  CAM   CAL  CAK   116.32  3.000
 11A  OAB   CAM  OAC   126.11  3.000
 11A  OAB   CAM  CAL   118.01  3.000
 11A  OAC   CAM  CAL   115.88  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
 11A  Var_01  CAF   CAE  CAD  CAA  -179.91  30.0  3
 11A  Var_02  CAG   CAF  CAE  CAD   179.50  30.0  3
 11A  Var_03  CAH   CAG  CAF  CAE   179.51  30.0  3
 11A  Var_04  CAI   CAH  CAG  CAF  -179.94  30.0  3
 11A  Var_05  CAJ   CAI  CAH  CAG   179.55  30.0  3
 11A  Var_06  CAK   CAJ  CAI  CAH  -179.92  30.0  3
 11A  Var_07  CAL   CAK  CAJ  CAI   179.36  30.0  3
 11A  Var_08  CAM   CAL  CAK  CAJ  -179.31  30.0  3
 11A  Var_09  OAC   CAM  CAL  CAK   179.07  30.0  3
 11A  Var_10  HAA1  CAA  CAD  CAE    61.12  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
 11A  plan-1  CAL  0.020
 11A  plan-1  CAM  0.020
 11A  plan-1  OAC  0.020
 11A  plan-1  OAB  0.020

