# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 18:17:41 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 3,5-dioxoicosanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)CC(=O)CC(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
 14V  14V  '3,5-dioxoicosanoic acid  '  ligand  59  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_14V
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
 14V  CAA   C  CH3    0  -0.662   13.6722  -0.3074  -0.3528
 14V  OAB   O  O      0  -0.593   -9.4099   0.5055  -0.5204
 14V  OAC   O  O      0  -0.411   -6.5188  -0.3476  -1.7367
 14V  OAD   O  O      0  -0.399   -5.4539   1.4242   0.8119
 14V  CAE   C  C      0   0.440   -9.6359  -0.6934  -0.7659
 14V  CAF   C  CH2    0  -0.419   12.4026   0.5221  -0.2200
 14V  CAG   C  CH2    0  -0.406   11.1375  -0.3278  -0.2387
 14V  CAH   C  CH2    0  -0.411    9.8583   0.4899  -0.1143
 14V  CAI   C  CH2    0  -0.411    8.5950  -0.3622  -0.1273
 14V  CAJ   C  CH2    0  -0.412    7.3156   0.4565  -0.0099
 14V  CAK   C  CH2    0  -0.412    6.0520  -0.3952  -0.0135
 14V  CAL   C  CH2    0  -0.412    4.7734   0.4257   0.0983
 14V  CAM   C  CH2    0  -0.412    3.5090  -0.4248   0.1057
 14V  CAN   C  CH2    0  -0.412    2.2316   0.3985   0.2126
 14V  CAO   C  CH2    0  -0.412    0.9668  -0.4511   0.2339
 14V  CAP   C  CH2    0  -0.413   -0.3094   0.3743   0.3386
 14V  CAQ   C  CH2    0  -0.414   -1.5729  -0.4761   0.3784
 14V  CAR   C  CH2    0  -0.418   -2.8460   0.3548   0.4837
 14V  CAS   C  CH2    0  -0.716   -8.3886  -1.6037  -0.9580
 14V  CAT   C  CH2    0  -0.571   -4.0891  -0.5157   0.5471
 14V  CAU   C  CH2    0  -0.680   -6.6390  -0.6256   0.6236
 14V  CAV   C  C      0   0.425   -7.1257  -0.8152  -0.7982
 14V  CAW   C  C      0   0.418   -5.3907   0.2241   0.6757
 14V  HAA   H  HCH3   0   0.215   13.7582  -1.0298   0.4614
 14V  HAAA  H  HCH3   0   0.215   13.6791  -0.8677  -1.2899
 14V  HAAB  H  HCH3   0   0.225   14.5664   0.3168  -0.3357
 14V  O4    O  OC    -1  -0.601  -10.7361  -1.2544  -0.8803
 14V  HAF   H  HCH2   0   0.210   12.4354   1.1001   0.7091
 14V  HAFA  H  HCH2   0   0.210   12.3567   1.2555  -1.0310
 14V  HAG   H  HCH2   0   0.205   11.1077  -0.9108  -1.1665
 14V  HAGA  H  HCH2   0   0.206   11.1828  -1.0597   0.5758
 14V  HAH   H  HCH2   0   0.206    9.8900   1.0761   0.8114
 14V  HAHA  H  HCH2   0   0.206    9.8119   1.2185  -0.9315
 14V  HAI   H  HCH2   0   0.206    8.5652  -0.9523  -1.0505
 14V  HAIA  H  HCH2   0   0.206    8.6393  -1.0873   0.6931
 14V  HAJ   H  HCH2   0   0.206    7.3482   1.0516   0.9099
 14V  HAJA  H  HCH2   0   0.206    7.2687   1.1772  -0.8341
 14V  HAK   H  HCH2   0   0.206    6.0204  -0.9938  -0.9312
 14V  HAKA  H  HCH2   0   0.206    6.0971  -1.1126   0.8136
 14V  HAL   H  HCH2   0   0.206    4.8085   1.0295   1.0124
 14V  HALA  H  HCH2   0   0.206    4.7255   1.1385  -0.7326
 14V  HAM   H  HCH2   0   0.206    3.4747  -1.0324  -0.8059
 14V  HAMA  H  HCH2   0   0.206    3.5552  -1.1341   0.9398
 14V  HAN   H  HCH2   0   0.206    2.2702   1.0123   1.1198
 14V  HANA  H  HCH2   0   0.207    2.1814   1.1021  -0.6260
 14V  HAO   H  HCH2   0   0.207    0.9278  -1.0677  -0.6713
 14V  HAOA  H  HCH2   0   0.207    1.0163  -1.1519   1.0749
 14V  HAP   H  HCH2   0   0.208   -0.2652   0.9985   1.2383
 14V  HAPA  H  HCH2   0   0.208   -0.3651   1.0677  -0.5080
 14V  HAQ   H  HCH2   0   0.211   -1.6181  -1.1030  -0.5192
 14V  HAQA  H  HCH2   0   0.211   -1.5163  -1.1670   1.2271
 14V  HAR   H  HCH2   0   0.221   -2.7925   0.9891   1.3729
 14V  HARA  H  HCH2   0   0.222   -2.9111   1.0318  -0.3732
 14V  HAS   H  HCH2   0   0.259   -8.4309  -2.4206  -0.2325
 14V  HASA  H  HCH2   0   0.267   -8.4212  -2.0492  -1.9554
 14V  HAT   H  HCH2   0   0.266   -4.1557  -1.1662  -0.3328
 14V  HATA  H  HCH2   0   0.268   -4.0298  -1.2083   1.3961
 14V  HAU   H  HCH2   0   0.302   -7.4440  -0.1633   1.1989
 14V  HAUA  H  HCH2   0   0.289   -6.4620  -1.6157   1.0549

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
 14V  CAA  CAF   single  1.522  0.020  1.522
 14V  CAA  HAA   single  0.970  0.020  1.090
 14V  CAA  HAAA  single  0.970  0.020  1.090
 14V  CAA  HAAB  single  0.970  0.020  1.090
 14V  OAC  CAV   double  1.212  0.020  1.212
 14V  CAE  OAB   deloc   1.244  0.020  1.244
 14V  CAE  O4    deloc   1.240  0.020  1.240
 14V  CAF  CAG   single  1.524  0.020  1.524
 14V  CAF  HAF   single  0.970  0.020  1.090
 14V  CAF  HAFA  single  0.970  0.020  1.090
 14V  CAG  CAH   single  1.523  0.020  1.523
 14V  CAG  HAG   single  0.970  0.020  1.090
 14V  CAG  HAGA  single  0.970  0.020  1.090
 14V  CAH  CAI   single  1.524  0.020  1.524
 14V  CAH  HAH   single  0.970  0.020  1.090
 14V  CAH  HAHA  single  0.970  0.020  1.090
 14V  CAI  HAI   single  0.970  0.020  1.090
 14V  CAI  HAIA  single  0.970  0.020  1.090
 14V  CAJ  CAI   single  1.523  0.020  1.523
 14V  CAJ  CAK   single  1.524  0.020  1.524
 14V  CAJ  HAJ   single  0.970  0.020  1.090
 14V  CAJ  HAJA  single  0.970  0.020  1.090
 14V  CAK  HAK   single  0.970  0.020  1.090
 14V  CAK  HAKA  single  0.970  0.020  1.090
 14V  CAL  CAK   single  1.524  0.020  1.524
 14V  CAL  CAM   single  1.524  0.020  1.524
 14V  CAL  HAL   single  0.970  0.020  1.090
 14V  CAL  HALA  single  0.970  0.020  1.090
 14V  CAM  CAN   single  1.524  0.020  1.524
 14V  CAM  HAM   single  0.970  0.020  1.090
 14V  CAM  HAMA  single  0.970  0.020  1.090
 14V  CAN  CAO   single  1.524  0.020  1.524
 14V  CAN  HAN   single  0.970  0.020  1.090
 14V  CAN  HANA  single  0.970  0.020  1.090
 14V  CAO  CAP   single  1.523  0.020  1.523
 14V  CAO  HAO   single  0.970  0.020  1.090
 14V  CAO  HAOA  single  0.970  0.020  1.090
 14V  CAP  CAQ   single  1.523  0.020  1.523
 14V  CAP  HAP   single  0.970  0.020  1.090
 14V  CAP  HAPA  single  0.970  0.020  1.090
 14V  CAQ  CAR   single  1.524  0.020  1.524
 14V  CAQ  HAQ   single  0.970  0.020  1.090
 14V  CAQ  HAQA  single  0.970  0.020  1.090
 14V  CAR  HAR   single  0.970  0.020  1.090
 14V  CAR  HARA  single  0.970  0.020  1.090
 14V  CAS  CAE   single  1.556  0.020  1.556
 14V  CAS  HAS   single  0.970  0.020  1.090
 14V  CAS  HASA  single  0.970  0.020  1.090
 14V  CAT  CAR   single  1.519  0.020  1.519
 14V  CAT  CAW   single  1.503  0.020  1.503
 14V  CAT  HAT   single  0.970  0.020  1.090
 14V  CAT  HATA  single  0.970  0.020  1.090
 14V  CAU  CAW   single  1.511  0.020  1.511
 14V  CAU  HAU   single  0.970  0.020  1.090
 14V  CAU  HAUA  single  0.970  0.020  1.090
 14V  CAV  CAS   single  1.497  0.020  1.497
 14V  CAV  CAU   single  1.515  0.020  1.515
 14V  CAW  OAD   double  1.209  0.020  1.209

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
 14V  HAAB  CAA  HAAA  107.57  3.000
 14V  HAAB  CAA  HAA   107.60  3.000
 14V  HAAA  CAA  HAA   107.46  3.000
 14V  HAAB  CAA  CAF   111.75  3.000
 14V  HAAA  CAA  CAF   111.09  3.000
 14V  HAA   CAA  CAF   111.17  3.000
 14V  O4    CAE  CAS   115.79  3.000
 14V  CAS   CAE  OAB   116.26  3.000
 14V  O4    CAE  OAB   127.96  3.000
 14V  HAFA  CAF  HAF   106.05  3.000
 14V  HAFA  CAF  CAG   109.26  3.000
 14V  HAF   CAF  CAG   109.25  3.000
 14V  HAFA  CAF  CAA   109.60  3.000
 14V  HAF   CAF  CAA   109.68  3.000
 14V  CAG   CAF  CAA   112.79  3.000
 14V  HAGA  CAG  HAG   105.96  3.000
 14V  HAGA  CAG  CAH   109.42  3.000
 14V  HAG   CAG  CAH   109.38  3.000
 14V  HAGA  CAG  CAF   109.21  3.000
 14V  HAG   CAG  CAF   109.24  3.000
 14V  CAH   CAG  CAF   113.37  3.000
 14V  HAHA  CAH  HAH   105.99  3.000
 14V  HAHA  CAH  CAI   109.29  3.000
 14V  HAH   CAH  CAI   109.28  3.000
 14V  HAHA  CAH  CAG   109.36  3.000
 14V  HAH   CAH  CAG   109.38  3.000
 14V  CAI   CAH  CAG   113.28  3.000
 14V  HAIA  CAI  HAI   105.99  3.000
 14V  HAIA  CAI  CAJ   109.38  3.000
 14V  HAI   CAI  CAJ   109.35  3.000
 14V  CAJ   CAI  CAH   113.27  3.000
 14V  HAIA  CAI  CAH   109.27  3.000
 14V  HAI   CAI  CAH   109.32  3.000
 14V  HAJA  CAJ  HAJ   105.99  3.000
 14V  HAJA  CAJ  CAK   109.29  3.000
 14V  HAJ   CAJ  CAK   109.28  3.000
 14V  HAJA  CAJ  CAI   109.35  3.000
 14V  HAJ   CAJ  CAI   109.36  3.000
 14V  CAK   CAJ  CAI   113.32  3.000
 14V  HAKA  CAK  HAK   105.99  3.000
 14V  HAKA  CAK  CAL   109.38  3.000
 14V  HAK   CAK  CAL   109.36  3.000
 14V  CAL   CAK  CAJ   113.24  3.000
 14V  HAKA  CAK  CAJ   109.27  3.000
 14V  HAK   CAK  CAJ   109.34  3.000
 14V  HALA  CAL  HAL   105.98  3.000
 14V  HALA  CAL  CAM   109.30  3.000
 14V  HAL   CAL  CAM   109.27  3.000
 14V  HALA  CAL  CAK   109.36  3.000
 14V  HAL   CAL  CAK   109.34  3.000
 14V  CAM   CAL  CAK   113.33  3.000
 14V  HAMA  CAM  HAM   105.99  3.000
 14V  HAMA  CAM  CAN   109.37  3.000
 14V  HAM   CAM  CAN   109.37  3.000
 14V  HAMA  CAM  CAL   109.27  3.000
 14V  HAM   CAM  CAL   109.35  3.000
 14V  CAN   CAM  CAL   113.23  3.000
 14V  HANA  CAN  HAN   105.99  3.000
 14V  HANA  CAN  CAO   109.31  3.000
 14V  HAN   CAN  CAO   109.26  3.000
 14V  HANA  CAN  CAM   109.37  3.000
 14V  HAN   CAN  CAM   109.34  3.000
 14V  CAO   CAN  CAM   113.31  3.000
 14V  HAOA  CAO  HAO   106.00  3.000
 14V  HAOA  CAO  CAP   109.37  3.000
 14V  HAO   CAO  CAP   109.38  3.000
 14V  HAOA  CAO  CAN   109.25  3.000
 14V  HAO   CAO  CAN   109.37  3.000
 14V  CAP   CAO  CAN   113.22  3.000
 14V  HAPA  CAP  HAP   106.02  3.000
 14V  HAPA  CAP  CAQ   109.35  3.000
 14V  HAP   CAP  CAQ   109.27  3.000
 14V  HAPA  CAP  CAO   109.41  3.000
 14V  HAP   CAP  CAO   109.34  3.000
 14V  CAQ   CAP  CAO   113.21  3.000
 14V  HAQA  CAQ  HAQ   106.01  3.000
 14V  HAQA  CAQ  CAR   109.48  3.000
 14V  HAQ   CAQ  CAR   109.51  3.000
 14V  HAQA  CAQ  CAP   109.23  3.000
 14V  HAQ   CAQ  CAP   109.40  3.000
 14V  CAR   CAQ  CAP   112.97  3.000
 14V  HARA  CAR  HAR   106.31  3.000
 14V  HARA  CAR  CAT   109.80  3.000
 14V  HAR   CAR  CAT   109.79  3.000
 14V  CAT   CAR  CAQ   111.97  3.000
 14V  HARA  CAR  CAQ   109.45  3.000
 14V  HAR   CAR  CAQ   109.36  3.000
 14V  HASA  CAS  HAS   107.45  3.000
 14V  HASA  CAS  CAV   109.71  3.000
 14V  HAS   CAS  CAV   110.81  3.000
 14V  CAV   CAS  CAE   110.78  3.000
 14V  HASA  CAS  CAE   109.10  3.000
 14V  HAS   CAS  CAE   108.91  3.000
 14V  HATA  CAT  HAT   104.46  3.000
 14V  HATA  CAT  CAW   106.94  3.000
 14V  HAT   CAT  CAW   107.95  3.000
 14V  HATA  CAT  CAR   110.48  3.000
 14V  HAT   CAT  CAR   110.87  3.000
 14V  CAW   CAT  CAR   115.49  3.000
 14V  HAUA  CAU  HAU   107.14  3.000
 14V  HAUA  CAU  CAW   111.19  3.000
 14V  HAU   CAU  CAW   110.65  3.000
 14V  HAUA  CAU  CAV   107.98  3.000
 14V  HAU   CAU  CAV   108.10  3.000
 14V  CAW   CAU  CAV   111.60  3.000
 14V  CAU   CAV  CAS   115.92  3.000
 14V  CAU   CAV  OAC   121.19  3.000
 14V  CAS   CAV  OAC   122.89  3.000
 14V  CAU   CAW  CAT   115.84  3.000
 14V  CAU   CAW  OAD   121.25  3.000
 14V  CAT   CAW  OAD   122.91  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
 14V  Var_01  CAH  CAG  CAF  CAA  -179.69  30.0  3
 14V  Var_02  CAV  CAS  CAE  OAB     0.12  30.0  2
 14V  Var_03  CAE  CAS  CAV  OAC   -95.76  30.0  3
 14V  Var_04  CAW  CAU  CAV  OAC     1.95  30.0  3
 14V  Var_05  CAR  CAT  CAW  OAD    -4.85  30.0  2
 14V  Var_06  CAV  CAU  CAW  OAD    91.59  30.0  1
 14V  Var_07  CAI  CAH  CAG  CAF  -179.76  30.0  3
 14V  Var_08  CAJ  CAI  CAH  CAG  -179.71  30.0  3
 14V  Var_09  CAK  CAJ  CAI  CAH  -179.62  30.0  1
 14V  Var_10  CAL  CAK  CAJ  CAI  -179.77  30.0  3
 14V  Var_11  CAM  CAL  CAK  CAJ  -179.56  30.0  1
 14V  Var_12  CAN  CAM  CAL  CAK  -179.79  30.0  3
 14V  Var_13  CAO  CAN  CAM  CAL  -179.43  30.0  3
 14V  Var_14  CAP  CAO  CAN  CAM  -179.91  30.0  3
 14V  Var_15  CAQ  CAP  CAO  CAN  -179.24  30.0  3
 14V  Var_16  CAR  CAQ  CAP  CAO   179.98  30.0  3
 14V  Var_17  CAT  CAR  CAQ  CAP  -178.96  30.0  3
 14V  Var_18  CAW  CAT  CAR  CAQ   179.01  30.0  1
 14V  Var_19  HAA  CAA  CAF  CAG   -59.66  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
 14V  plan-1  OAC  0.020
 14V  plan-1  CAS  0.020
 14V  plan-1  CAU  0.020
 14V  plan-1  CAV  0.020
 14V  plan-2  OAD  0.020
 14V  plan-2  CAT  0.020
 14V  plan-2  CAU  0.020
 14V  plan-2  CAW  0.020
 14V  plan-3  OAB  0.020
 14V  plan-3  CAE  0.020
 14V  plan-3  CAS  0.020
 14V  plan-3  O4   0.020

