# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:00:46 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CCC[C@@H](O)CCC/C=C/c1cc(O)cc(O)c1C(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
 C1U  C1U  '2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid'  ligand  50  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1U
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
 C1U  CAA  C  CH3   0  -0.681  10.0140  -0.3340   0.0265
 C1U  CAF  C  C1    0  -0.184  -1.3130  -0.0563   1.0225
 C1U  CAG  C  C1    0  -0.323  -2.3612  -0.5302   0.3468
 C1U  CAH  C  CR16  0  -0.533  -6.0261   1.6251  -0.0863
 C1U  CAI  C  CR16  0  -0.451  -3.6265   1.5832   0.1507
 C1U  CAJ  C  CH2   0  -0.486  -0.0112  -0.7723   1.1687
 C1U  CAL  C  CH2   0  -0.408   6.1607   0.1501  -0.3122
 C1U  CAM  C  CH2   0  -0.446   7.5010  -0.3674   0.1932
 C1U  CAN  C  CH2   0  -0.442   2.4817  -0.6801   0.6885
 C1U  CAO  C  CH2   0  -0.446   4.9821  -0.5398   0.3632
 C1U  CAR  C  CR6   0   0.408  -4.8145   2.2951   0.0291
 C1U  CAS  C  CR6   0   0.417  -6.0420   0.2367  -0.0643
 C1U  CAT  C  CR6   0   0.158  -3.6321   0.1922   0.1717
 C1U  CAU  C  CR6   0  -0.215  -4.8553  -0.4947   0.0662
 C1U  CAV  C  CH1   0   0.032   8.7119   0.2682  -0.4825
 C1U  CAW  C  CH1   0   0.041   3.6214   0.0036  -0.0612
 C1U  OAB  O  OH1   0  -0.579  -5.7082  -2.4542   1.0223
 C1U  OAD  O  OH1   0  -0.620  -7.1868  -0.4491  -0.2066
 C1U  OAE  O  OH1   0  -0.670   3.4385  -0.0607  -1.4645
 C1U  OAQ  O  O     0  -0.438  -4.3000  -2.6927  -0.6850
 C1U  OAV  O  OH1   0  -0.669   8.7132   1.6803  -0.3550
 C1U  H1   H  HCH3  0   0.224  10.0438  -1.4093  -0.1541
 C1U  H2   H  HCH3  0   0.233  10.8764   0.1132  -0.4691
 C1U  H3   H  HCH3  0   0.218  10.1215  -0.1787   1.1033
 C1U  H4   H  H     0   0.248  -1.3724   0.9181   1.5010
 C1U  H5   H  H     0   0.255  -2.2820  -1.5171  -0.0922
 C1U  H6   H  HCR6  0   0.289  -6.9517   2.1779  -0.2116
 C1U  H7   H  HCR6  0   0.261  -2.6928   2.1266   0.2108
 C1U  H8   H  HCH2  0   0.234   0.2461  -0.8346   2.2315
 C1U  H9   H  HCH2  0   0.234  -0.1025  -1.7984   0.8031
 C1U  H10  H  HCH2  0   0.225   0.9000  -0.0589  -0.6446
 C1U  H11  H  HCH2  0   0.218   1.1424   0.9976   0.7310
 C1U  H12  H  HCH2  0   0.212   6.0928   1.2283  -0.1409
 C1U  H13  H  HCH2  0   0.212   6.1029   0.0064  -1.3950
 C1U  H14  H  HCH2  0   0.211   7.5729  -0.2174   1.2781
 C1U  H15  H  HCH2  0   0.218   7.5544  -1.4502   0.0389
 C1U  H16  H  HCH2  0   0.220   2.6928  -0.6365   1.7618
 C1U  H17  H  HCH2  0   0.216   2.4628  -1.7455   0.4279
 C1U  H18  H  HCH2  0   0.213   5.0220  -1.6195   0.1707
 C1U  H19  H  HCH2  0   0.219   5.0700  -0.4265   1.4487
 C1U  H20  H  HCH1  0   0.213   8.6386   0.0833  -1.5595
 C1U  H21  H  HCH1  0   0.210   3.5941   1.0737   0.1772
 C1U  H22  H  HOH1  0   0.483  -5.7454  -3.4215   0.9664
 C1U  H23  H  HOH1  0   0.479  -5.6095   4.0260  -0.0975
 C1U  H24  H  HOH1  0   0.482  -7.9329   0.1536  -0.3052
 C1U  H25  H  HOH1  0   0.438   3.4807  -0.9868  -1.7273
 C1U  H26  H  HOH1  0   0.438   8.7467   1.8931   0.5840
 C1U  CAK  C  CH2   0  -0.418   1.1180  -0.0539   0.4258
 C1U  OAC  O  OH1   0  -0.626  -4.7353   3.6347   0.0113
 C1U  CAQ  C  C     0   0.476  -4.9131  -1.9803   0.0735

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
 C1U  OAQ  CAQ  double    1.208  0.020  1.208
 C1U  OAD  CAS  single    1.342  0.020  1.342
 C1U  CAQ  OAB  single    1.326  0.020  1.326
 C1U  CAQ  CAU  single    1.487  0.020  1.487
 C1U  CAS  CAU  aromatic  1.400  0.020  1.400
 C1U  CAS  CAH  aromatic  1.389  0.020  1.389
 C1U  CAU  CAT  aromatic  1.407  0.020  1.407
 C1U  CAH  CAR  aromatic  1.389  0.020  1.389
 C1U  CAT  CAG  single    1.472  0.020  1.472
 C1U  CAT  CAI  aromatic  1.391  0.020  1.391
 C1U  CAR  CAI  aromatic  1.390  0.020  1.390
 C1U  CAR  OAC  single    1.342  0.020  1.342
 C1U  CAG  CAF  double    1.334  0.020  1.334
 C1U  CAF  CAJ  single    1.493  0.020  1.493
 C1U  CAJ  CAK  single    1.531  0.020  1.531
 C1U  CAK  CAN  single    1.523  0.020  1.523
 C1U  CAN  CAW  single    1.526  0.020  1.526
 C1U  CAW  CAO  single    1.525  0.020  1.525
 C1U  CAW  OAE  single    1.417  0.020  1.417
 C1U  CAO  CAL  single    1.524  0.020  1.524
 C1U  CAV  CAA  single    1.522  0.020  1.522
 C1U  CAV  CAM  single    1.525  0.020  1.525
 C1U  CAV  OAV  single    1.418  0.020  1.418
 C1U  CAL  CAM  single    1.523  0.020  1.523
 C1U  CAA  H1   single    0.970  0.020  1.090
 C1U  CAA  H2   single    0.970  0.020  1.090
 C1U  CAA  H3   single    0.970  0.020  1.090
 C1U  CAF  H4   single    0.930  0.020  1.080
 C1U  CAG  H5   single    0.930  0.020  1.080
 C1U  CAH  H6   single    0.930  0.020  1.080
 C1U  CAI  H7   single    0.930  0.020  1.080
 C1U  CAJ  H8   single    0.970  0.020  1.090
 C1U  CAJ  H9   single    0.970  0.020  1.090
 C1U  CAK  H10  single    0.970  0.020  1.090
 C1U  CAK  H11  single    0.970  0.020  1.090
 C1U  CAL  H12  single    0.970  0.020  1.090
 C1U  CAL  H13  single    0.970  0.020  1.090
 C1U  CAM  H14  single    0.970  0.020  1.090
 C1U  CAM  H15  single    0.970  0.020  1.090
 C1U  CAN  H16  single    0.970  0.020  1.090
 C1U  CAN  H17  single    0.970  0.020  1.090
 C1U  CAO  H18  single    0.970  0.020  1.090
 C1U  CAO  H19  single    0.970  0.020  1.090
 C1U  CAV  H20  single    0.970  0.020  1.090
 C1U  CAW  H21  single    0.970  0.020  1.090
 C1U  OAB  H22  single    0.850  0.020  0.980
 C1U  OAC  H23  single    0.850  0.020  0.980
 C1U  OAD  H24  single    0.850  0.020  0.980
 C1U  OAE  H25  single    0.850  0.020  0.980
 C1U  OAV  H26  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
 C1U  H3   CAA  H2   108.15  3.000
 C1U  H3   CAA  H1   107.49  3.000
 C1U  H2   CAA  H1   107.90  3.000
 C1U  H3   CAA  CAV  110.94  3.000
 C1U  H2   CAA  CAV  111.23  3.000
 C1U  H1   CAA  CAV  110.98  3.000
 C1U  H4   CAF  CAJ  115.75  3.000
 C1U  H4   CAF  CAG  119.89  3.000
 C1U  CAJ  CAF  CAG  124.36  3.000
 C1U  H5   CAG  CAT  117.52  3.000
 C1U  H5   CAG  CAF  118.13  3.000
 C1U  CAT  CAG  CAF  124.34  3.000
 C1U  H6   CAH  CAS  120.09  3.000
 C1U  H6   CAH  CAR  120.51  3.000
 C1U  CAS  CAH  CAR  119.40  3.000
 C1U  H7   CAI  CAT  120.31  3.000
 C1U  H7   CAI  CAR  119.02  3.000
 C1U  CAT  CAI  CAR  120.66  3.000
 C1U  H9   CAJ  H8   106.90  3.000
 C1U  H9   CAJ  CAK  109.87  3.000
 C1U  H8   CAJ  CAK  108.93  3.000
 C1U  H9   CAJ  CAF  110.16  3.000
 C1U  H8   CAJ  CAF  109.09  3.000
 C1U  CAK  CAJ  CAF  111.76  3.000
 C1U  H13  CAL  H12  106.34  3.000
 C1U  H13  CAL  CAO  109.78  3.000
 C1U  H12  CAL  CAO  109.21  3.000
 C1U  H13  CAL  CAM  109.29  3.000
 C1U  H12  CAL  CAM  109.73  3.000
 C1U  CAO  CAL  CAM  112.32  3.000
 C1U  H15  CAM  H14  105.74  3.000
 C1U  H15  CAM  CAV  108.11  3.000
 C1U  H14  CAM  CAV  109.20  3.000
 C1U  H15  CAM  CAL  109.40  3.000
 C1U  H14  CAM  CAL  109.83  3.000
 C1U  CAV  CAM  CAL  114.21  3.000
 C1U  H17  CAN  H16  105.96  3.000
 C1U  H17  CAN  CAW  109.34  3.000
 C1U  H16  CAN  CAW  108.65  3.000
 C1U  H17  CAN  CAK  110.05  3.000
 C1U  H16  CAN  CAK  108.99  3.000
 C1U  CAW  CAN  CAK  113.56  3.000
 C1U  H19  CAO  H18  105.83  3.000
 C1U  H19  CAO  CAW  108.09  3.000
 C1U  H18  CAO  CAW  109.52  3.000
 C1U  H19  CAO  CAL  109.30  3.000
 C1U  H18  CAO  CAL  109.86  3.000
 C1U  CAW  CAO  CAL  113.92  3.000
 C1U  OAC  CAR  CAI  117.51  3.000
 C1U  OAC  CAR  CAH  122.13  3.000
 C1U  CAI  CAR  CAH  120.36  3.000
 C1U  OAD  CAS  CAU  117.77  3.000
 C1U  CAU  CAS  CAH  120.94  3.000
 C1U  OAD  CAS  CAH  121.27  3.000
 C1U  CAU  CAT  CAI  119.37  3.000
 C1U  CAI  CAT  CAG  119.27  3.000
 C1U  CAU  CAT  CAG  121.32  3.000
 C1U  CAT  CAU  CAS  119.27  3.000
 C1U  CAT  CAU  CAQ  121.42  3.000
 C1U  CAS  CAU  CAQ  119.31  3.000
 C1U  H20  CAV  OAV  104.87  3.000
 C1U  H20  CAV  CAM  108.18  3.000
 C1U  OAV  CAV  CAM  112.08  3.000
 C1U  H20  CAV  CAA  108.62  3.000
 C1U  OAV  CAV  CAA  111.30  3.000
 C1U  CAM  CAV  CAA  111.47  3.000
 C1U  H21  CAW  OAE  104.86  3.000
 C1U  H21  CAW  CAO  108.02  3.000
 C1U  OAE  CAW  CAO  112.00  3.000
 C1U  H21  CAW  CAN  108.16  3.000
 C1U  OAE  CAW  CAN  111.71  3.000
 C1U  CAO  CAW  CAN  111.71  3.000
 C1U  H22  OAB  CAQ  109.78  3.000
 C1U  H24  OAD  CAS  110.58  3.000
 C1U  H25  OAE  CAW  107.95  3.000
 C1U  H26  OAV  CAV  107.92  3.000
 C1U  H11  CAK  H10  106.37  3.000
 C1U  H11  CAK  CAN  109.07  3.000
 C1U  H10  CAK  CAN  110.23  3.000
 C1U  H11  CAK  CAJ  109.38  3.000
 C1U  H10  CAK  CAJ  109.04  3.000
 C1U  CAN  CAK  CAJ  112.57  3.000
 C1U  H23  OAC  CAR  110.68  3.000
 C1U  OAQ  CAQ  OAB  122.90  3.000
 C1U  OAB  CAQ  CAU  112.59  3.000
 C1U  OAQ  CAQ  CAU  124.51  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
 C1U  CONST_01  CAT  CAU  CAS  CAH     0.00   0.0  0
 C1U  CONST_02  CAT  CAI  CAR  CAH     0.00   0.0  0
 C1U  CONST_03  CAS  CAU  CAT  CAI     0.00   0.0  0
 C1U  CONST_04  CAS  CAH  CAR  CAI     0.00   0.0  0
 C1U  CONST_05  CAU  CAS  CAH  CAR     0.00   0.0  0
 C1U  CONST_06  CAU  CAT  CAI  CAR     0.00   0.0  0
 C1U  CONST_07  CAS  CAU  CAT  CAG   180.00   0.0  0
 C1U  CONST_08  CAR  CAI  CAT  CAG   180.00   0.0  0
 C1U  CONST_09  CAQ  CAU  CAS  CAH   180.00   0.0  0
 C1U  CONST_10  CAQ  CAU  CAT  CAI   180.00   0.0  0
 C1U  CONST_11  OAD  CAS  CAH  CAR   180.00   0.0  0
 C1U  CONST_12  OAC  CAR  CAH  CAS   180.00   0.0  0
 C1U  CONST_13  OAD  CAS  CAU  CAT   180.00   0.0  0
 C1U  CONST_14  OAC  CAR  CAI  CAT   180.00   0.0  0
 C1U  CONST_15  H7   CAI  CAR  CAH   180.00   0.0  0
 C1U  CONST_16  H6   CAH  CAR  CAI   180.00   0.0  0
 C1U  CONST_17  H22  OAB  CAQ  CAU   180.00   0.0  0
 C1U  Var_01    CAU  CAT  CAG  CAF  -148.48  30.0  1
 C1U  Var_02    OAQ  CAQ  CAU  CAS   124.07  30.0  2
 C1U  Var_03    CAT  CAG  CAF  CAJ  -178.24   0.0  2
 C1U  Var_04    CAN  CAK  CAJ  CAF   173.63  30.0  3
 C1U  Var_05    CAK  CAJ  CAF  CAG   112.33  30.0  3
 C1U  Var_06    CAW  CAN  CAK  CAJ   178.97  30.0  3
 C1U  Var_07    CAW  CAO  CAL  CAM   176.88  30.0  1
 C1U  Var_08    CAV  CAM  CAL  CAO   178.43  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
 C1U  chir_01  CAV  CAA  CAM  OAV  negativ
 C1U  chir_02  CAW  OAE  CAN  CAO  negativ

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
 C1U  plan-1  CAG  0.020
 C1U  plan-1  CAH  0.020
 C1U  plan-1  CAI  0.020
 C1U  plan-1  CAR  0.020
 C1U  plan-1  CAS  0.020
 C1U  plan-1  CAT  0.020
 C1U  plan-1  CAU  0.020
 C1U  plan-1  OAD  0.020
 C1U  plan-1  H6   0.020
 C1U  plan-1  H7   0.020
 C1U  plan-1  OAC  0.020
 C1U  plan-1  CAQ  0.020
 C1U  plan-2  CAU  0.020
 C1U  plan-2  OAB  0.020
 C1U  plan-2  OAQ  0.020
 C1U  plan-2  H22  0.020
 C1U  plan-2  CAQ  0.020
 C1U  plan-3  CAF  0.020
 C1U  plan-3  CAG  0.020
 C1U  plan-3  CAJ  0.020
 C1U  plan-3  CAT  0.020
 C1U  plan-3  H4   0.020
 C1U  plan-3  H5   0.020

