# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 09:17:57 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (2S)-2-methyl-3-oxooctadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)[C@H](C)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
 14U  14U  '(2S)-2-methyl-3-oxooctadecanoic acid'  ligand  57  22  .  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_14U
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
 14U  CAA   C  CH3    0  -0.662  12.7025   0.0694  -0.1021
 14U  CAB   C  CH3    0  -0.651  -8.6950   0.8904   1.2785
 14U  OAC   O  O      0  -0.599  -7.3039  -0.5532  -1.7133
 14U  OAD   O  O      0  -0.431  -6.3708  -0.7564   1.3864
 14U  CAE   C  C      0   0.453  -8.1438   0.1436  -1.1093
 14U  CAF   C  CH2    0  -0.420  11.3802  -0.4875   0.4060
 14U  CAG   C  CH2    0  -0.407  10.1672   0.1770  -0.2337
 14U  CAH   C  CH2    0  -0.411   8.8432  -0.3774   0.2752
 14U  CAI   C  CH2    0  -0.412   7.6217   0.2769  -0.3581
 14U  CAJ   C  CH2    0  -0.412   6.3084  -0.2901   0.1652
 14U  CAK   C  CH2    0  -0.413   5.0706   0.3525  -0.4479
 14U  CAL   C  CH2    0  -0.412   3.7737  -0.2297   0.0991
 14U  CAM   C  CH2    0  -0.413   2.5163   0.4102  -0.4757
 14U  CAN   C  CH2    0  -0.412   1.2378  -0.1833   0.1024
 14U  CAO   C  CH2    0  -0.413  -0.0357   0.4795  -0.4066
 14U  CAP   C  CH2    0  -0.411  -1.2982  -0.1258   0.1946
 14U  CAQ   C  CH2    0  -0.413  -2.5752   0.6017  -0.2054
 14U  CAR   C  CH2    0  -0.415  -3.8275  -0.0325   0.3880
 14U  CAS   C  CH2    0  -0.557  -5.0821   0.7687   0.0876
 14U  CAT   C  C      0   0.441  -6.3633   0.1856   0.6212
 14U  CAU   C  CH1    0  -0.512  -7.6420   0.8571   0.1805
 14U  HAA   H  HCH3   0   0.215  12.7863   1.1381   0.1043
 14U  HAAA  H  HCH3   0   0.225  13.5535  -0.4250   0.3678
 14U  HAAB  H  HCH3   0   0.215  12.7981  -0.0633  -1.1815
 14U  HAB   H  HCH3   0   0.218  -8.9990  -0.1131   1.5761
 14U  HABA  H  HCH3   0   0.219  -8.3298   1.4052   2.1687
 14U  HABB  H  HCH3   0   0.229  -9.5820   1.4185   0.9342
 14U  HAF   H  HCH2   0   0.210  11.3402  -1.5653   0.2196
 14U  HAFA  H  HCH2   0   0.210  11.3255  -0.3681   1.4926
 14U  HAG   H  HCH2   0   0.206  10.2060   1.2565  -0.0492
 14U  HAGA  H  HCH2   0   0.205  10.2195   0.0560  -1.3216
 14U  HAH   H  HCH2   0   0.206   8.8088  -1.4575   0.0933
 14U  HAHA  H  HCH2   0   0.206   8.7942  -0.2555   1.3632
 14U  HAI   H  HCH2   0   0.206   7.6518   1.3569  -0.1755
 14U  HAIA  H  HCH2   0   0.206   7.6655   0.1539  -1.4460
 14U  HAJ   H  HCH2   0   0.206   6.2824  -1.3702  -0.0177
 14U  HAJA  H  HCH2   0   0.206   6.2728  -0.1707   1.2541
 14U  HAK   H  HCH2   0   0.206   5.0920   1.4325  -0.2637
 14U  HAKA  H  HCH2   0   0.206   5.0967   0.2317  -1.5366
 14U  HAL   H  HCH2   0   0.206   3.7516  -1.3082  -0.0933
 14U  HALA  H  HCH2   0   0.206   3.7634  -0.1208   1.1896
 14U  HAM   H  HCH2   0   0.206   2.5368   1.4885  -0.2818
 14U  HAMA  H  HCH2   0   0.207   2.5127   0.2998  -1.5657
 14U  HAN   H  HCH2   0   0.207   1.2036  -1.2562  -0.1176
 14U  HANA  H  HCH2   0   0.205   1.2686  -0.1030   1.1949
 14U  HAO   H  HCH2   0   0.206  -0.0011   1.5503  -0.1767
 14U  HAOA  H  HCH2   0   0.207  -0.0787   0.4070  -1.4989
 14U  HAP   H  HCH2   0   0.208  -1.3713  -1.1799  -0.0946
 14U  HAPA  H  HCH2   0   0.206  -1.2131  -0.1193   1.2871
 14U  HAQ   H  HCH2   0   0.207  -2.5058   1.6473   0.1146
 14U  HAQA  H  HCH2   0   0.209  -2.6599   0.6260  -1.2973
 14U  HAR   H  HCH2   0   0.216  -3.9376  -1.0503   0.0024
 14U  HARA  H  HCH2   0   0.214  -3.7047  -0.1292   1.4704
 14U  HAS   H  HCH2   0   0.252  -4.9964   1.7784   0.5106
 14U  HASA  H  HCH2   0   0.256  -5.2084   0.9238  -0.9874
 14U  HAU   H  HCH1   0   0.253  -7.4018   1.8876  -0.1120
 14U  O3    O  OC    -1  -0.592  -9.3254   0.3421  -1.4323

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
 14U  CAA  CAF   single  1.522  0.020  1.522
 14U  CAA  HAA   single  0.970  0.020  1.090
 14U  CAA  HAAA  single  0.970  0.020  1.090
 14U  CAA  HAAB  single  0.970  0.020  1.090
 14U  CAB  HAB   single  0.970  0.020  1.090
 14U  CAB  HABA  single  0.970  0.020  1.090
 14U  CAB  HABB  single  0.970  0.020  1.090
 14U  OAC  CAE   deloc   1.247  0.020  1.247
 14U  OAD  CAT   double  1.214  0.020  1.214
 14U  CAE  O3    deloc   1.241  0.020  1.241
 14U  CAF  CAG   single  1.524  0.020  1.524
 14U  CAF  HAF   single  0.970  0.020  1.090
 14U  CAF  HAFA  single  0.970  0.020  1.090
 14U  CAG  CAH   single  1.523  0.020  1.523
 14U  CAG  HAG   single  0.970  0.020  1.090
 14U  CAG  HAGA  single  0.970  0.020  1.090
 14U  CAH  CAI   single  1.524  0.020  1.524
 14U  CAH  HAH   single  0.970  0.020  1.090
 14U  CAH  HAHA  single  0.970  0.020  1.090
 14U  CAI  CAJ   single  1.523  0.020  1.523
 14U  CAI  HAI   single  0.970  0.020  1.090
 14U  CAI  HAIA  single  0.970  0.020  1.090
 14U  CAJ  HAJ   single  0.970  0.020  1.090
 14U  CAJ  HAJA  single  0.970  0.020  1.090
 14U  CAK  CAJ   single  1.524  0.020  1.524
 14U  CAK  CAL   single  1.523  0.020  1.523
 14U  CAK  HAK   single  0.970  0.020  1.090
 14U  CAK  HAKA  single  0.970  0.020  1.090
 14U  CAL  HAL   single  0.970  0.020  1.090
 14U  CAL  HALA  single  0.970  0.020  1.090
 14U  CAM  CAL   single  1.523  0.020  1.523
 14U  CAM  CAN   single  1.523  0.020  1.523
 14U  CAM  HAM   single  0.970  0.020  1.090
 14U  CAM  HAMA  single  0.970  0.020  1.090
 14U  CAN  CAO   single  1.523  0.020  1.523
 14U  CAN  HAN   single  0.970  0.020  1.090
 14U  CAN  HANA  single  0.970  0.020  1.090
 14U  CAO  CAP   single  1.524  0.020  1.524
 14U  CAO  HAO   single  0.970  0.020  1.090
 14U  CAO  HAOA  single  0.970  0.020  1.090
 14U  CAP  CAQ   single  1.523  0.020  1.523
 14U  CAP  HAP   single  0.970  0.020  1.090
 14U  CAP  HAPA  single  0.970  0.020  1.090
 14U  CAQ  CAR   single  1.524  0.020  1.524
 14U  CAQ  HAQ   single  0.970  0.020  1.090
 14U  CAQ  HAQA  single  0.970  0.020  1.090
 14U  CAR  CAS   single  1.519  0.020  1.519
 14U  CAR  HAR   single  0.970  0.020  1.090
 14U  CAR  HARA  single  0.970  0.020  1.090
 14U  CAS  CAT   single  1.505  0.020  1.505
 14U  CAS  HAS   single  0.970  0.020  1.090
 14U  CAS  HASA  single  0.970  0.020  1.090
 14U  CAT  CAU   single  1.510  0.020  1.510
 14U  CAU  CAB   single  1.522  0.020  1.522
 14U  CAU  CAE   single  1.557  0.020  1.557
 14U  CAU  HAU   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
 14U  HAAB  CAA  HAAA  107.61  3.000
 14U  HAAB  CAA  HAA   107.41  3.000
 14U  HAAA  CAA  HAA   107.61  3.000
 14U  HAAB  CAA  CAF   111.20  3.000
 14U  HAAA  CAA  CAF   111.60  3.000
 14U  HAA   CAA  CAF   111.21  3.000
 14U  HABB  CAB  HABA  107.58  3.000
 14U  HABB  CAB  HAB   107.80  3.000
 14U  HABA  CAB  HAB   107.75  3.000
 14U  HABB  CAB  CAU   110.27  3.000
 14U  HABA  CAB  CAU   111.55  3.000
 14U  HAB   CAB  CAU   111.71  3.000
 14U  O3    CAE  CAU   116.69  3.000
 14U  CAU   CAE  OAC   116.11  3.000
 14U  O3    CAE  OAC   127.19  3.000
 14U  HAFA  CAF  HAF   105.95  3.000
 14U  HAFA  CAF  CAG   109.23  3.000
 14U  HAF   CAF  CAG   109.20  3.000
 14U  HAFA  CAF  CAA   109.56  3.000
 14U  HAF   CAF  CAA   109.58  3.000
 14U  CAG   CAF  CAA   113.07  3.000
 14U  HAGA  CAG  HAG   105.92  3.000
 14U  HAGA  CAG  CAH   109.45  3.000
 14U  HAG   CAG  CAH   109.46  3.000
 14U  HAGA  CAG  CAF   109.31  3.000
 14U  HAG   CAG  CAF   109.31  3.000
 14U  CAH   CAG  CAF   113.14  3.000
 14U  HAHA  CAH  HAH   105.85  3.000
 14U  HAHA  CAH  CAI   109.21  3.000
 14U  HAH   CAH  CAI   109.22  3.000
 14U  HAHA  CAH  CAG   109.28  3.000
 14U  HAH   CAH  CAG   109.31  3.000
 14U  CAI   CAH  CAG   113.69  3.000
 14U  HAIA  CAI  HAI   105.96  3.000
 14U  HAIA  CAI  CAJ   109.50  3.000
 14U  HAI   CAI  CAJ   109.47  3.000
 14U  HAIA  CAI  CAH   109.41  3.000
 14U  HAI   CAI  CAH   109.39  3.000
 14U  CAJ   CAI  CAH   112.87  3.000
 14U  HAJA  CAJ  HAJ   105.81  3.000
 14U  HAJA  CAJ  CAK   109.11  3.000
 14U  HAJ   CAJ  CAK   109.22  3.000
 14U  CAK   CAJ  CAI   113.91  3.000
 14U  HAJA  CAJ  CAI   109.20  3.000
 14U  HAJ   CAJ  CAI   109.27  3.000
 14U  HAKA  CAK  HAK   105.98  3.000
 14U  HAKA  CAK  CAL   109.57  3.000
 14U  HAK   CAK  CAL   109.45  3.000
 14U  HAKA  CAK  CAJ   109.51  3.000
 14U  HAK   CAK  CAJ   109.40  3.000
 14U  CAL   CAK  CAJ   112.71  3.000
 14U  HALA  CAL  HAL   105.80  3.000
 14U  HALA  CAL  CAM   109.03  3.000
 14U  HAL   CAL  CAM   109.30  3.000
 14U  CAM   CAL  CAK   114.00  3.000
 14U  HALA  CAL  CAK   109.11  3.000
 14U  HAL   CAL  CAK   109.29  3.000
 14U  HAMA  CAM  HAM   105.98  3.000
 14U  HAMA  CAM  CAN   109.60  3.000
 14U  HAM   CAM  CAN   109.38  3.000
 14U  HAMA  CAM  CAL   109.62  3.000
 14U  HAM   CAM  CAL   109.34  3.000
 14U  CAN   CAM  CAL   112.70  3.000
 14U  HANA  CAN  HAN   105.83  3.000
 14U  HANA  CAN  CAO   108.95  3.000
 14U  HAN   CAN  CAO   109.44  3.000
 14U  HANA  CAN  CAM   109.03  3.000
 14U  HAN   CAN  CAM   109.36  3.000
 14U  CAO   CAN  CAM   113.91  3.000
 14U  HAOA  CAO  HAO   105.97  3.000
 14U  HAOA  CAO  CAP   109.55  3.000
 14U  HAO   CAO  CAP   109.36  3.000
 14U  HAOA  CAO  CAN   109.70  3.000
 14U  HAO   CAO  CAN   109.19  3.000
 14U  CAP   CAO  CAN   112.83  3.000
 14U  HAPA  CAP  HAP   105.90  3.000
 14U  HAPA  CAP  CAQ   108.91  3.000
 14U  HAP   CAP  CAQ   109.53  3.000
 14U  HAPA  CAP  CAO   109.07  3.000
 14U  HAP   CAP  CAO   109.47  3.000
 14U  CAQ   CAP  CAO   113.66  3.000
 14U  HAQA  CAQ  HAQ   105.95  3.000
 14U  HAQA  CAQ  CAR   109.50  3.000
 14U  HAQ   CAQ  CAR   109.60  3.000
 14U  HAQA  CAQ  CAP   109.71  3.000
 14U  HAQ   CAQ  CAP   109.02  3.000
 14U  CAR   CAQ  CAP   112.82  3.000
 14U  HARA  CAR  HAR   106.13  3.000
 14U  HARA  CAR  CAS   109.59  3.000
 14U  HAR   CAR  CAS   109.76  3.000
 14U  HARA  CAR  CAQ   109.26  3.000
 14U  HAR   CAR  CAQ   109.43  3.000
 14U  CAS   CAR  CAQ   112.47  3.000
 14U  HASA  CAS  HAS   104.91  3.000
 14U  HASA  CAS  CAT   107.76  3.000
 14U  HAS   CAS  CAT   106.62  3.000
 14U  HASA  CAS  CAR   111.39  3.000
 14U  HAS   CAS  CAR   110.15  3.000
 14U  CAT   CAS  CAR   115.38  3.000
 14U  CAU   CAT  CAS   116.42  3.000
 14U  CAU   CAT  OAD   121.60  3.000
 14U  CAS   CAT  OAD   121.97  3.000
 14U  HAU   CAU  CAT   108.06  3.000
 14U  HAU   CAU  CAE   106.26  3.000
 14U  CAT   CAU  CAE   108.11  3.000
 14U  HAU   CAU  CAB   108.85  3.000
 14U  CAE   CAU  CAB   112.63  3.000
 14U  CAT   CAU  CAB   112.65  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
 14U  Var_01  CAH  CAG  CAF  CAA  -179.90  30.0  3
 14U  Var_02  CAR  CAS  CAT  OAD     9.48  30.0  1
 14U  Var_03  CAI  CAH  CAG  CAF  -179.91  30.0  3
 14U  Var_04  CAJ  CAI  CAH  CAG  -179.93  30.0  3
 14U  Var_05  CAK  CAJ  CAI  CAH   179.73  30.0  3
 14U  Var_06  CAL  CAK  CAJ  CAI  -179.72  30.0  1
 14U  Var_07  CAM  CAL  CAK  CAJ   178.93  30.0  3
 14U  Var_08  CAN  CAM  CAL  CAK  -179.38  30.0  1
 14U  Var_09  CAO  CAN  CAM  CAL   177.39  30.0  3
 14U  Var_10  CAP  CAO  CAN  CAM  -179.57  30.0  3
 14U  Var_11  CAQ  CAP  CAO  CAN   174.89  30.0  3
 14U  Var_12  CAR  CAQ  CAP  CAO   179.07  30.0  3
 14U  Var_13  CAS  CAR  CAQ  CAP   174.87  30.0  3
 14U  Var_14  CAT  CAS  CAR  CAQ   178.85  30.0  3
 14U  Var_15  HAA  CAA  CAF  CAG    60.05  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
 14U  chir_01  CAU  CAT  CAB  CAE  positiv

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
 14U  plan-1  OAD  0.020
 14U  plan-1  CAS  0.020
 14U  plan-1  CAT  0.020
 14U  plan-1  CAU  0.020
 14U  plan-2  OAC  0.020
 14U  plan-2  CAE  0.020
 14U  plan-2  CAU  0.020
 14U  plan-2  O3   0.020

