# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:35:20 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(\C)=C/CCC(/C)=C/CO[P](O)(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
 FJP  FJP  '(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate'  ligand  47  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FJP
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
 FJP  CAA   C  CH3   0  -0.710   1.0397   4.0618  -1.0700
 FJP  CAB   C  CH3   0  -0.752   0.5679   2.0006   0.3128
 FJP  CAC   C  CH3   0  -0.717   5.8059  -1.0340  -0.3203
 FJP  CAD   C  CH3   0  -0.731  -0.5749  -3.6545   1.1688
 FJP  OAE   O  O     0  -0.708  -4.8033   0.4662   0.5045
 FJP  OAF   O  OH1   0  -0.743  -3.0640   1.6987  -0.8227
 FJP  OAG   O  OH1   0  -0.732  -2.9817   1.9043   1.7456
 FJP  CAH   C  C1    0  -0.270   2.9055   2.6089  -0.3395
 FJP  CAI   C  C1    0  -0.272   3.6816  -1.9243   0.5923
 FJP  CAJ   C  C1    0  -0.290  -0.8140  -1.6551  -0.3461
 FJP  CAK   C  CH2   0  -0.492   3.5722   1.4213   0.2903
 FJP  CAL   C  CH2   0  -0.497   2.2118  -1.9325   0.8884
 FJP  CAM   C  CH2   0  -0.253  -2.2393  -1.3421  -0.0603
 FJP  CAN   C  CH2   0  -0.510   3.6194   0.2232  -0.6747
 FJP  CAO   C  CH2   0  -0.492   1.3849  -2.7197  -0.1428
 FJP  OAP   O  O2    0  -0.583  -2.2750  -0.1532   0.7684
 FJP  CAQ   C  C     0   0.106   1.5954   2.8694  -0.3494
 FJP  CAR   C  C     0   0.116   4.3242  -0.9772  -0.0958
 FJP  CAS   C  C     0   0.127  -0.0821  -2.6356   0.1878
 FJP  PAT   P  P     0   1.452  -3.4080   0.9419   0.5476
 FJP  HAA   H  HCH3  0   0.230   0.3273   3.7570  -1.8421
 FJP  HAAA  H  HCH3  0   0.233   0.4912   4.7138  -0.3854
 FJP  HAAB  H  HCH3  0   0.238   1.8194   4.6522  -1.5505
 FJP  HAB   H  HCH3  0   0.240  -0.1419   2.5974   0.8900
 FJP  HABA  H  HCH3  0   0.225  -0.0067   1.4502  -0.4376
 FJP  HABB  H  HCH3  0   0.250   0.9974   1.2572   0.9814
 FJP  HAC   H  HCH3  0   0.234   6.0383  -1.1079  -1.3859
 FJP  HACA  H  HCH3  0   0.232   6.2935  -0.1237   0.0393
 FJP  HACB  H  HCH3  0   0.236   6.2654  -1.8822   0.1869
 FJP  HAD   H  HCH3  0   0.244   0.0991  -3.7139   2.0259
 FJP  HADA  H  HCH3  0   0.244  -1.5762  -3.4605   1.5473
 FJP  HADB  H  HCH3  0   0.249  -0.5774  -4.6457   0.7091
 FJP  HOAF  H  HOH1  0   0.485  -2.1984   2.1257  -0.8647
 FJP  HOAG  H  HOH1  0   0.504  -3.6079   2.6206   1.9165
 FJP  HAH   H  H     0   0.224   3.5600   3.2864  -0.8822
 FJP  HAI   H  H     0   0.224   4.2531  -2.7676   0.9715
 FJP  HAJ   H  H     0   0.235  -0.3280  -0.9830  -1.0490
 FJP  HAK   H  HCH2  0   0.240   4.5893   1.6890   0.5872
 FJP  HAKA  H  HCH2  0   0.235   3.0585   1.1174   1.2055
 FJP  HAL   H  HCH2  0   0.241   2.0486  -2.3558   1.8836
 FJP  HALA  H  HCH2  0   0.241   1.8204  -0.9141   0.9269
 FJP  HAM   H  HCH2  0   0.245  -2.7792  -1.1720  -0.9957
 FJP  HAMA  H  HCH2  0   0.255  -2.7526  -2.1407   0.4727
 FJP  HAN   H  HCH2  0   0.238   2.5960  -0.0282  -0.9636
 FJP  HANA  H  HCH2  0   0.242   4.1248   0.5310  -1.5950
 FJP  HAO   H  HCH2  0   0.243   1.5751  -2.3060  -1.1355
 FJP  HAOA  H  HCH2  0   0.242   1.7152  -3.7622  -0.1637

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
 FJP  CAA  CAQ   single  1.500  0.020  1.500
 FJP  CAA  HAA   single  0.970  0.020  1.090
 FJP  CAA  HAAA  single  0.970  0.020  1.090
 FJP  CAA  HAAB  single  0.970  0.020  1.090
 FJP  CAQ  CAB   single  1.500  0.020  1.500
 FJP  CAB  HAB   single  0.970  0.020  1.090
 FJP  CAB  HABA  single  0.970  0.020  1.090
 FJP  CAB  HABB  single  0.970  0.020  1.090
 FJP  CAR  CAC   single  1.500  0.020  1.500
 FJP  CAC  HAC   single  0.970  0.020  1.090
 FJP  CAC  HACA  single  0.970  0.020  1.090
 FJP  CAC  HACB  single  0.970  0.020  1.090
 FJP  CAS  CAD   single  1.498  0.020  1.498
 FJP  CAD  HAD   single  0.970  0.020  1.090
 FJP  CAD  HADA  single  0.970  0.020  1.090
 FJP  CAD  HADB  single  0.970  0.020  1.090
 FJP  OAE  PAT   double  1.475  0.020  1.475
 FJP  PAT  OAF   single  1.603  0.020  1.603
 FJP  OAF  HOAF  single  0.850  0.020  0.980
 FJP  PAT  OAG   single  1.595  0.020  1.595
 FJP  OAG  HOAG  single  0.850  0.020  0.980
 FJP  CAK  CAH   single  1.501  0.020  1.501
 FJP  CAH  CAQ   double  1.336  0.020  1.336
 FJP  CAH  HAH   single  0.930  0.020  1.080
 FJP  CAL  CAI   single  1.499  0.020  1.499
 FJP  CAI  CAR   double  1.335  0.020  1.335
 FJP  CAI  HAI   single  0.930  0.020  1.080
 FJP  CAS  CAJ   double  1.335  0.020  1.335
 FJP  CAJ  CAM   single  1.487  0.020  1.487
 FJP  CAJ  HAJ   single  0.930  0.020  1.080
 FJP  CAK  CAN   single  1.539  0.020  1.539
 FJP  CAK  HAK   single  0.970  0.020  1.090
 FJP  CAK  HAKA  single  0.970  0.020  1.090
 FJP  CAO  CAL   single  1.538  0.020  1.538
 FJP  CAL  HAL   single  0.970  0.020  1.090
 FJP  CAL  HALA  single  0.970  0.020  1.090
 FJP  CAM  OAP   single  1.450  0.020  1.450
 FJP  CAM  HAM   single  0.970  0.020  1.090
 FJP  CAM  HAMA  single  0.970  0.020  1.090
 FJP  CAN  CAR   single  1.507  0.020  1.507
 FJP  CAN  HAN   single  0.970  0.020  1.090
 FJP  CAN  HANA  single  0.970  0.020  1.090
 FJP  CAO  CAS   single  1.506  0.020  1.506
 FJP  CAO  HAO   single  0.970  0.020  1.090
 FJP  CAO  HAOA  single  0.970  0.020  1.090
 FJP  OAP  PAT   single  1.591  0.020  1.591

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
 FJP  HAAB  CAA  HAAA  108.18  3.000
 FJP  HAAB  CAA  HAA   107.81  3.000
 FJP  HAAA  CAA  HAA   106.35  3.000
 FJP  HAAB  CAA  CAQ   112.17  3.000
 FJP  HAAA  CAA  CAQ   111.05  3.000
 FJP  HAA   CAA  CAQ   111.03  3.000
 FJP  HABB  CAB  HABA  106.57  3.000
 FJP  HABB  CAB  HAB   107.76  3.000
 FJP  HABA  CAB  HAB   107.23  3.000
 FJP  HABB  CAB  CAQ   113.36  3.000
 FJP  HABA  CAB  CAQ   110.40  3.000
 FJP  HAB   CAB  CAQ   111.22  3.000
 FJP  HACB  CAC  HACA  107.87  3.000
 FJP  HACB  CAC  HAC   108.14  3.000
 FJP  HACA  CAC  HAC   106.39  3.000
 FJP  HACB  CAC  CAR   112.11  3.000
 FJP  HACA  CAC  CAR   111.09  3.000
 FJP  HAC   CAC  CAR   111.01  3.000
 FJP  HADB  CAD  HADA  107.82  3.000
 FJP  HADB  CAD  HAD   106.40  3.000
 FJP  HADA  CAD  HAD   107.74  3.000
 FJP  HADB  CAD  CAS   110.01  3.000
 FJP  HADA  CAD  CAS   114.17  3.000
 FJP  HAD   CAD  CAS   110.36  3.000
 FJP  HOAF  OAF  PAT   115.99  3.000
 FJP  HOAG  OAG  PAT   114.01  3.000
 FJP  HAH   CAH  CAQ   117.72  3.000
 FJP  HAH   CAH  CAK   115.81  3.000
 FJP  CAQ   CAH  CAK   126.38  3.000
 FJP  HAI   CAI  CAR   118.49  3.000
 FJP  HAI   CAI  CAL   116.25  3.000
 FJP  CAR   CAI  CAL   125.26  3.000
 FJP  HAJ   CAJ  CAS   117.87  3.000
 FJP  HAJ   CAJ  CAM   115.00  3.000
 FJP  CAS   CAJ  CAM   127.10  3.000
 FJP  HAKA  CAK  HAK   106.15  3.000
 FJP  HAKA  CAK  CAN   108.85  3.000
 FJP  HAK   CAK  CAN   109.42  3.000
 FJP  HAKA  CAK  CAH   111.27  3.000
 FJP  HAK   CAK  CAH   109.49  3.000
 FJP  CAN   CAK  CAH   111.51  3.000
 FJP  HALA  CAL  HAL   105.99  3.000
 FJP  HALA  CAL  CAO   107.95  3.000
 FJP  HAL   CAL  CAO   109.37  3.000
 FJP  HALA  CAL  CAI   110.69  3.000
 FJP  HAL   CAL  CAI   109.16  3.000
 FJP  CAO   CAL  CAI   113.41  3.000
 FJP  HAMA  CAM  HAM   107.46  3.000
 FJP  HAMA  CAM  OAP   108.07  3.000
 FJP  HAM   CAM  OAP   110.45  3.000
 FJP  HAMA  CAM  CAJ   113.06  3.000
 FJP  HAM   CAM  CAJ   109.97  3.000
 FJP  OAP   CAM  CAJ   107.83  3.000
 FJP  HANA  CAN  HAN   105.96  3.000
 FJP  HANA  CAN  CAR   109.33  3.000
 FJP  HAN   CAN  CAR   110.87  3.000
 FJP  HANA  CAN  CAK   108.82  3.000
 FJP  HAN   CAN  CAK   108.42  3.000
 FJP  CAR   CAN  CAK   113.17  3.000
 FJP  HAOA  CAO  HAO   106.92  3.000
 FJP  HAOA  CAO  CAS   110.58  3.000
 FJP  HAO   CAO  CAS   110.36  3.000
 FJP  HAOA  CAO  CAL   109.76  3.000
 FJP  HAO   CAO  CAL   108.78  3.000
 FJP  CAS   CAO  CAL   110.36  3.000
 FJP  PAT   OAP  CAM   120.18  3.000
 FJP  CAH   CAQ  CAB   123.76  3.000
 FJP  CAH   CAQ  CAA   121.46  3.000
 FJP  CAB   CAQ  CAA   114.76  3.000
 FJP  CAN   CAR  CAI   122.52  3.000
 FJP  CAN   CAR  CAC   115.76  3.000
 FJP  CAI   CAR  CAC   121.71  3.000
 FJP  CAO   CAS  CAJ   119.16  3.000
 FJP  CAO   CAS  CAD   115.23  3.000
 FJP  CAJ   CAS  CAD   125.53  3.000
 FJP  OAP   PAT  OAG    96.94  3.000
 FJP  OAP   PAT  OAF   106.90  3.000
 FJP  OAG   PAT  OAF   107.45  3.000
 FJP  OAP   PAT  OAE   117.11  3.000
 FJP  OAG   PAT  OAE   118.01  3.000
 FJP  OAF   PAT  OAE   109.29  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
 FJP  Var_01  CAK  CAH  CAQ  CAA  -177.09   0.0  2
 FJP  Var_02  CAL  CAI  CAR  CAC   178.65   0.0  2
 FJP  Var_03  CAM  CAJ  CAS  CAD     1.86   0.0  2
 FJP  Var_04  CAK  CAN  CAR  CAC   -88.80  30.0  2
 FJP  Var_05  CAL  CAO  CAS  CAD   -85.78  30.0  2
 FJP  Var_06  CAR  CAN  CAK  CAH   178.04  30.0  3
 FJP  Var_07  CAS  CAO  CAL  CAI  -177.66  30.0  1
 FJP  Var_08  CAQ  CAH  CAK  CAN    86.92  30.0  3
 FJP  Var_09  CAR  CAI  CAL  CAO    93.58  30.0  3
 FJP  Var_10  CAS  CAJ  CAM  OAP   105.48  30.0  1
 FJP  Var_11  HAB  CAB  CAQ  CAA   -47.41  30.0  3
 FJP  Var_12  HAA  CAA  CAQ  CAB   -58.23  30.0  3
 FJP  Var_13  HAC  CAC  CAR  CAI   117.62  30.0  3
 FJP  Var_14  HAD  CAD  CAS  CAJ  -129.96  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
 FJP  plan-1  CAA  0.020
 FJP  plan-1  CAB  0.020
 FJP  plan-1  CAH  0.020
 FJP  plan-1  CAK  0.020
 FJP  plan-1  CAQ  0.020
 FJP  plan-1  HAH  0.020
 FJP  plan-2  CAC  0.020
 FJP  plan-2  CAI  0.020
 FJP  plan-2  CAL  0.020
 FJP  plan-2  CAN  0.020
 FJP  plan-2  CAR  0.020
 FJP  plan-2  HAI  0.020
 FJP  plan-3  CAD  0.020
 FJP  plan-3  CAJ  0.020
 FJP  plan-3  CAM  0.020
 FJP  plan-3  CAO  0.020
 FJP  plan-3  CAS  0.020
 FJP  plan-3  HAJ  0.020

