# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:58:05 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  60  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 GRAND
;

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   13.7208  -0.0224   0.5083
 14V  OAB   O  O     0  -0.433  -10.1787  -0.9658   2.2955
 14V  OAC   O  O     0  -0.375   -7.2785   0.3726   1.2950
 14V  OAD   O  O     0  -0.391   -5.4029   1.0527  -0.9881
 14V  CAE   C  C     0   0.533   -9.9121  -0.3389   1.3026
 14V  CAF   C  CH2   0  -0.419   12.4179   0.7442   0.3279
 14V  CAG   C  CH2   0  -0.406   11.1937  -0.1637   0.3284
 14V  CAH   C  CH2   0  -0.411    9.8818   0.5921   0.1596
 14V  CAI   C  CH2   0  -0.411    8.6585  -0.3169   0.1596
 14V  CAJ   C  CH2   0  -0.412    7.3474   0.4408  -0.0068
 14V  CAK   C  CH2   0  -0.412    6.1212  -0.4641  -0.0035
 14V  CAL   C  CH2   0  -0.412    4.8139   0.2997  -0.1710
 14V  CAM   C  CH2   0  -0.412    3.5807  -0.5956  -0.1524
 14V  CAN   C  CH2   0  -0.412    2.2804   0.1783  -0.3287
 14V  CAO   C  CH2   0  -0.412    1.0366  -0.7003  -0.2752
 14V  CAP   C  CH2   0  -0.412   -0.2542   0.0862  -0.4645
 14V  CAQ   C  CH2   0  -0.415   -1.5084  -0.7733  -0.3714
 14V  CAR   C  CH2   0  -0.417   -2.7865   0.0289  -0.5830
 14V  CAS   C  CH2   0  -0.672   -9.0157  -0.8378   0.2016
 14V  CAT   C  CH2   0  -0.580   -4.0325  -0.8275  -0.4476
 14V  CAU   C  CH2   0  -0.688   -6.5874  -0.9545  -0.5636
 14V  CAV   C  C     0   0.419   -7.5907  -0.3746   0.4025
 14V  CAW   C  C     0   0.428   -5.3296  -0.1151  -0.6887
 14V  HAA   H  HCH3  0   0.215   13.7309  -0.5618   1.4576
 14V  HAAA  H  HCH3  0   0.215   13.8596  -0.7574  -0.2873
 14V  HAAB  H  HCH3  0   0.225   14.5854   0.6423   0.4979
 14V  O4    O  OH1   0  -0.582  -10.3576   0.8841   1.0579
 14V  HAF   H  HCH2  0   0.210   12.3160   1.4871   1.1248
 14V  HAFA  H  HCH2  0   0.210   12.4489   1.3082  -0.6098
 14V  HAG   H  HCH2  0   0.206   11.2934  -0.9038  -0.4736
 14V  HAGA  H  HCH2  0   0.205   11.1674  -0.7341   1.2640
 14V  HAH   H  HCH2  0   0.206    9.7827   1.3313   0.9624
 14V  HAHA  H  HCH2  0   0.206    9.9085   1.1630  -0.7756
 14V  HAI   H  HCH2  0   0.206    8.7564  -1.0552  -0.6441
 14V  HAIA  H  HCH2  0   0.206    8.6321  -0.8887   1.0942
 14V  HAJ   H  HCH2  0   0.206    7.2516   1.1808   0.7957
 14V  HAJA  H  HCH2  0   0.206    7.3737   1.0114  -0.9423
 14V  HAK   H  HCH2  0   0.206    6.2153  -1.2054  -0.8048
 14V  HAKA  H  HCH2  0   0.206    6.0934  -1.0328   0.9331
 14V  HAL   H  HCH2  0   0.206    4.7270   1.0482   0.6247
 14V  HALA  H  HCH2  0   0.206    4.8394   0.8610  -1.1121
 14V  HAM   H  HCH2  0   0.206    3.6664  -1.3492  -0.9431
 14V  HAMA  H  HCH2  0   0.206    3.5500  -1.1499   0.7927
 14V  HAN   H  HCH2  0   0.206    2.2100   0.9486   0.4476
 14V  HANA  H  HCH2  0   0.206    2.3045   0.7144  -1.2844
 14V  HAO   H  HCH2  0   0.207    1.1056  -1.4779  -1.0440
 14V  HAOA  H  HCH2  0   0.206    1.0060  -1.2260   0.6859
 14V  HAP   H  HCH2  0   0.208   -0.3063   0.8818   0.2871
 14V  HAPA  H  HCH2  0   0.208   -0.2319   0.5907  -1.4371
 14V  HAQ   H  HCH2  0   0.212   -1.4560  -1.5781  -1.1128
 14V  HAQA  H  HCH2  0   0.211   -1.5393  -1.2640   0.6075
 14V  HAR   H  HCH2  0   0.224   -2.8246   0.8486   0.1402
 14V  HARA  H  HCH2  0   0.224   -2.7631   0.4937  -1.5725
 14V  HAS   H  HCH2  0   0.317   -9.0337  -1.9294   0.1698
 14V  HASA  H  HCH2  0   0.319   -9.3528  -0.4876  -0.7778
 14V  HAT   H  HCH2  0   0.275   -4.0028  -1.6815  -1.1366
 14V  HATA  H  HCH2  0   0.271   -4.0915  -1.2839   0.5484
 14V  HAU   H  HCH2  0   0.315   -6.3635  -1.9710  -0.2240
 14V  HAUA  H  HCH2  0   0.315   -7.0381  -1.0669  -1.5541
 14V  H36   H  HOH1  0   0.485  -10.9074   1.1941   1.7938

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  1.205  0.020  1.205
 14V  CAE  OAB   double  1.204  0.020  1.204
 14V  CAE  O4    single  1.324  0.020  1.324
 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  1.523  0.020  1.523
 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  1.523  0.020  1.523
 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  1.505  0.020  1.505
 14V  CAS  HAS   single  0.970  0.020  1.090
 14V  CAS  HASA  single  0.970  0.020  1.090
 14V  CAT  CAR   single  1.518  0.020  1.518
 14V  CAT  CAW   single  1.499  0.020  1.499
 14V  CAT  HAT   single  0.970  0.020  1.090
 14V  CAT  HATA  single  0.970  0.020  1.090
 14V  CAU  CAW   single  1.517  0.020  1.517
 14V  CAU  HAU   single  0.970  0.020  1.090
 14V  CAU  HAUA  single  0.970  0.020  1.090
 14V  CAV  CAS   single  1.512  0.020  1.512
 14V  CAV  CAU   single  1.509  0.020  1.509
 14V  CAW  OAD   double  1.208  0.020  1.208
 14V  O4   H36   single  0.850  0.020  0.980

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  107.61  3.000
 14V  HAAB  CAA  HAA   107.58  3.000
 14V  HAAA  CAA  HAA   107.44  3.000
 14V  HAAB  CAA  CAF   111.74  3.000
 14V  HAAA  CAA  CAF   111.18  3.000
 14V  HAA   CAA  CAF   111.09  3.000
 14V  O4    CAE  CAS   111.80  3.000
 14V  CAS   CAE  OAB   124.23  3.000
 14V  O4    CAE  OAB   123.96  3.000
 14V  HAFA  CAF  HAF   106.06  3.000
 14V  HAFA  CAF  CAG   109.26  3.000
 14V  HAF   CAF  CAG   109.23  3.000
 14V  HAFA  CAF  CAA   109.68  3.000
 14V  HAF   CAF  CAA   109.59  3.000
 14V  CAG   CAF  CAA   112.79  3.000
 14V  HAGA  CAG  HAG   105.98  3.000
 14V  HAGA  CAG  CAH   109.40  3.000
 14V  HAG   CAG  CAH   109.41  3.000
 14V  HAGA  CAG  CAF   109.24  3.000
 14V  HAG   CAG  CAF   109.20  3.000
 14V  CAH   CAG  CAF   113.34  3.000
 14V  HAHA  CAH  HAH   106.01  3.000
 14V  HAHA  CAH  CAI   109.28  3.000
 14V  HAH   CAH  CAI   109.26  3.000
 14V  HAHA  CAH  CAG   109.39  3.000
 14V  HAH   CAH  CAG   109.35  3.000
 14V  CAI   CAH  CAG   113.29  3.000
 14V  HAIA  CAI  HAI   106.02  3.000
 14V  HAIA  CAI  CAJ   109.38  3.000
 14V  HAI   CAI  CAJ   109.39  3.000
 14V  CAJ   CAI  CAH   113.21  3.000
 14V  HAIA  CAI  CAH   109.30  3.000
 14V  HAI   CAI  CAH   109.28  3.000
 14V  HAJA  CAJ  HAJ   106.00  3.000
 14V  HAJA  CAJ  CAK   109.28  3.000
 14V  HAJ   CAJ  CAK   109.21  3.000
 14V  HAJA  CAJ  CAI   109.36  3.000
 14V  HAJ   CAJ  CAI   109.34  3.000
 14V  CAK   CAJ  CAI   113.38  3.000
 14V  HAKA  CAK  HAK   106.03  3.000
 14V  HAKA  CAK  CAL   109.41  3.000
 14V  HAK   CAK  CAL   109.42  3.000
 14V  CAL   CAK  CAJ   113.11  3.000
 14V  HAKA  CAK  CAJ   109.29  3.000
 14V  HAK   CAK  CAJ   109.33  3.000
 14V  HALA  CAL  HAL   105.99  3.000
 14V  HALA  CAL  CAM   109.28  3.000
 14V  HAL   CAL  CAM   109.16  3.000
 14V  HALA  CAL  CAK   109.34  3.000
 14V  HAL   CAL  CAK   109.31  3.000
 14V  CAM   CAL  CAK   113.49  3.000
 14V  HAMA  CAM  HAM   106.06  3.000
 14V  HAMA  CAM  CAN   109.44  3.000
 14V  HAM   CAM  CAN   109.43  3.000
 14V  HAMA  CAM  CAL   109.28  3.000
 14V  HAM   CAM  CAL   109.39  3.000
 14V  CAN   CAM  CAL   113.01  3.000
 14V  HANA  CAN  HAN   105.98  3.000
 14V  HANA  CAN  CAO   109.30  3.000
 14V  HAN   CAN  CAO   109.15  3.000
 14V  HANA  CAN  CAM   109.31  3.000
 14V  HAN   CAN  CAM   109.27  3.000
 14V  CAO   CAN  CAM   113.56  3.000
 14V  HAOA  CAO  HAO   106.06  3.000
 14V  HAOA  CAO  CAP   109.46  3.000
 14V  HAO   CAO  CAP   109.43  3.000
 14V  HAOA  CAO  CAN   109.28  3.000
 14V  HAO   CAO  CAN   109.46  3.000
 14V  CAP   CAO  CAN   112.93  3.000
 14V  HAPA  CAP  HAP   105.99  3.000
 14V  HAPA  CAP  CAQ   109.31  3.000
 14V  HAP   CAP  CAQ   109.18  3.000
 14V  HAPA  CAP  CAO   109.32  3.000
 14V  HAP   CAP  CAO   109.26  3.000
 14V  CAQ   CAP  CAO   113.50  3.000
 14V  HAQA  CAQ  HAQ   106.08  3.000
 14V  HAQA  CAQ  CAR   109.65  3.000
 14V  HAQ   CAQ  CAR   109.44  3.000
 14V  HAQA  CAQ  CAP   109.31  3.000
 14V  HAQ   CAQ  CAP   109.50  3.000
 14V  CAR   CAQ  CAP   112.65  3.000
 14V  HARA  CAR  HAR   106.29  3.000
 14V  HARA  CAR  CAT   109.76  3.000
 14V  HAR   CAR  CAT   109.59  3.000
 14V  CAT   CAR  CAQ   112.28  3.000
 14V  HARA  CAR  CAQ   109.36  3.000
 14V  HAR   CAR  CAQ   109.38  3.000
 14V  HASA  CAS  HAS   106.80  3.000
 14V  HASA  CAS  CAV   108.15  3.000
 14V  HAS   CAS  CAV   109.01  3.000
 14V  CAV   CAS  CAE   111.26  3.000
 14V  HASA  CAS  CAE   111.44  3.000
 14V  HAS   CAS  CAE   110.04  3.000
 14V  HATA  CAT  HAT   104.34  3.000
 14V  HATA  CAT  CAW   107.28  3.000
 14V  HAT   CAT  CAW   106.98  3.000
 14V  HATA  CAT  CAR   111.09  3.000
 14V  HAT   CAT  CAR   111.15  3.000
 14V  CAW   CAT  CAR   115.32  3.000
 14V  HAUA  CAU  HAU   105.65  3.000
 14V  HAUA  CAU  CAW   108.88  3.000
 14V  HAU   CAU  CAW   111.69  3.000
 14V  HAUA  CAU  CAV   110.20  3.000
 14V  HAU   CAU  CAV   107.11  3.000
 14V  CAW   CAU  CAV   113.04  3.000
 14V  CAU   CAV  CAS   115.08  3.000
 14V  CAU   CAV  OAC   122.71  3.000
 14V  CAS   CAV  OAC   122.18  3.000
 14V  CAU   CAW  CAT   116.17  3.000
 14V  CAU   CAW  OAD   120.34  3.000
 14V  CAT   CAW  OAD   123.49  3.000
 14V  H36   O4   CAE   110.23  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  CONST_01  H36  O4   CAE  OAB     0.00   0.0  0
 14V  Var_01    CAH  CAG  CAF  CAA   179.54  30.0  3
 14V  Var_02    CAV  CAS  CAE  OAB   -94.06  30.0  1
 14V  Var_03    CAE  CAS  CAV  OAC    -4.62  30.0  3
 14V  Var_04    CAW  CAU  CAV  OAC   -23.86  30.0  3
 14V  Var_05    CAR  CAT  CAW  OAD     0.95  30.0  1
 14V  Var_06    CAV  CAU  CAW  OAD   -55.41  30.0  1
 14V  Var_07    CAI  CAH  CAG  CAF   179.97  30.0  3
 14V  Var_08    CAJ  CAI  CAH  CAG   179.90  30.0  3
 14V  Var_09    CAK  CAJ  CAI  CAH  -179.84  30.0  1
 14V  Var_10    CAL  CAK  CAJ  CAI  -179.96  30.0  3
 14V  Var_11    CAM  CAL  CAK  CAJ  -179.32  30.0  1
 14V  Var_12    CAN  CAM  CAL  CAK  -179.67  30.0  3
 14V  Var_13    CAO  CAN  CAM  CAL  -178.47  30.0  3
 14V  Var_14    CAP  CAO  CAN  CAM  -179.52  30.0  3
 14V  Var_15    CAQ  CAP  CAO  CAN  -178.26  30.0  3
 14V  Var_16    CAR  CAQ  CAP  CAO  -179.19  30.0  3
 14V  Var_17    CAT  CAR  CAQ  CAP  -178.30  30.0  3
 14V  Var_18    CAW  CAT  CAR  CAQ  -178.03  30.0  1
 14V  Var_19    HAA  CAA  CAF  CAG   -60.27  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
 14V  plan-3  H36  0.020

