# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:13:45 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (1~{R},3~{R},4~{S},5~{R})-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)CCc2ccc(O)c(O)c2)[C@H]1O)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
 7LH  7LH  '(1~{R},3~{R},4~{S},5~{R})-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid'  ligand  44  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7LH
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
 7LH  CAX  C  CR16   0  -0.398  -4.3990  -0.9812  -0.1812
 7LH  CAV  C  CR6    0   0.306  -5.5108  -0.4727  -0.8355
 7LH  OAW  O  OH1    0  -0.637  -6.1022  -1.2162  -1.7964
 7LH  CAT  C  CR6    0   0.236  -5.9944   0.7948  -0.4886
 7LH  OAU  O  OH1    0  -0.648  -7.0815   1.2307  -1.1703
 7LH  CAS  C  CR16   0  -0.358  -5.3588   1.5167   0.5077
 7LH  CAR  C  CR16   0  -0.322  -4.2470   0.9943   1.1580
 7LH  CAQ  C  CR6    0   0.117  -3.7534  -0.2596   0.8214
 7LH  CAP  C  CH2    0  -0.510  -2.5201  -0.8085   1.4854
 7LH  CAO  C  CH2    0  -0.578  -1.2561  -0.2652   0.8276
 7LH  CAM  C  C      0   0.608   0.0159  -0.7651   1.4620
 7LH  OAN  O  O      0  -0.457   0.0618  -1.4642   2.4432
 7LH  OAL  O  O2     0  -0.457   1.0747  -0.3030   0.8106
 7LH  CAK  C  CH1    0  -0.035   2.3895  -0.7535   1.1606
 7LH  CAY  C  CH2    0  -0.451   3.3604   0.4146   1.0984
 7LH  CAD  C  CT     0   0.076   3.6275   0.9496  -0.3127
 7LH  CAB  C  C      0   0.426   4.7898   1.9820  -0.2667
 7LH  OAC  O  O      0  -0.584   5.8865   1.6119   0.1756
 7LH  OAA  O  OC    -1  -0.605   4.4906   3.1185  -0.7027
 7LH  OAE  O  OH1    0  -0.702   2.4909   1.6049  -0.8228
 7LH  CAF  C  CH2    0  -0.484   4.0188  -0.2163  -1.2276
 7LH  CAG  C  CH1    0   0.028   2.9751  -1.3242  -1.2178
 7LH  OAH  O  OH1    0  -0.685   3.3664  -2.4278  -2.0171
 7LH  CAI  C  CH1    0   0.057   2.7962  -1.8616   0.1970
 7LH  OAJ  O  OH1    0  -0.671   1.8356  -2.8845   0.2592
 7LH  H1   H  HCR6   0   0.254  -4.0365  -1.9645  -0.4608
 7LH  H2   H  HOH1   0   0.471  -6.8627  -0.7497  -2.1619
 7LH  H3   H  HOH1   0   0.480  -7.3258   2.1197  -0.8910
 7LH  H4   H  HCR6   0   0.270  -5.7341   2.4964   0.7807
 7LH  H5   H  HCR6   0   0.247  -3.7676   1.5777   1.9350
 7LH  H6   H  HCH2   0   0.249  -2.5230  -0.5484   2.5456
 7LH  H7   H  HCH2   0   0.249  -2.5242  -1.8987   1.4296
 7LH  H8   H  HCH2   0   0.277  -1.2387  -0.5196  -0.2360
 7LH  H9   H  HCH2   0   0.280  -1.2474   0.8286   0.8660
 7LH  H10  H  HCH1   0   0.262   2.3765  -1.1507   2.1782
 7LH  H11  H  HCH2   0   0.247   3.0059   1.2196   1.7485
 7LH  H12  H  HCH2   0   0.240   4.3042   0.0659   1.5237
 7LH  H14  H  HOH1   0   0.423   2.8489   2.4960  -1.0098
 7LH  H15  H  HCH2   0   0.234   4.1576   0.1533  -2.2491
 7LH  H16  H  HCH2   0   0.225   4.9794  -0.6266  -0.9031
 7LH  H17  H  HCH1   0   0.213   2.0139  -0.9276  -1.5683
 7LH  H18  H  HOH1   0   0.454   3.2664  -2.1838  -2.9420
 7LH  H19  H  HCH1   0   0.204   3.7787  -2.2266   0.5418
 7LH  H20  H  HOH1   0   0.447   2.0317  -3.5102  -0.4469

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
 7LH  OAH  CAG  single    1.418  0.020  1.418
 7LH  OAJ  CAI  single    1.405  0.020  1.405
 7LH  CAI  CAG  single    1.524  0.020  1.524
 7LH  CAI  CAK  single    1.524  0.020  1.524
 7LH  CAG  CAF  single    1.522  0.020  1.522
 7LH  CAF  CAD  single    1.533  0.020  1.533
 7LH  CAK  OAL  single    1.433  0.020  1.433
 7LH  CAK  CAY  single    1.520  0.020  1.520
 7LH  OAL  CAM  single    1.326  0.020  1.326
 7LH  CAY  CAD  single    1.533  0.020  1.533
 7LH  CAD  OAE  single    1.408  0.020  1.408
 7LH  CAD  CAB  single    1.555  0.020  1.555
 7LH  CAM  CAO  single    1.507  0.020  1.507
 7LH  CAM  OAN  double    1.206  0.020  1.206
 7LH  OAC  CAB  deloc     1.239  0.020  1.239
 7LH  CAO  CAP  single    1.525  0.020  1.525
 7LH  CAB  OAA  deloc     1.254  0.020  1.254
 7LH  OAW  CAV  single    1.351  0.020  1.351
 7LH  CAX  CAV  aromatic  1.387  0.020  1.387
 7LH  CAX  CAQ  aromatic  1.394  0.020  1.394
 7LH  CAP  CAQ  single    1.504  0.020  1.504
 7LH  CAV  CAT  aromatic  1.400  0.020  1.400
 7LH  CAQ  CAR  aromatic  1.389  0.020  1.389
 7LH  CAT  OAU  single    1.355  0.020  1.355
 7LH  CAT  CAS  aromatic  1.385  0.020  1.385
 7LH  CAR  CAS  aromatic  1.390  0.020  1.390
 7LH  CAX  H1   single    0.930  0.020  1.080
 7LH  OAW  H2   single    0.850  0.020  0.980
 7LH  OAU  H3   single    0.850  0.020  0.980
 7LH  CAS  H4   single    0.930  0.020  1.080
 7LH  CAR  H5   single    0.930  0.020  1.080
 7LH  CAP  H6   single    0.970  0.020  1.090
 7LH  CAP  H7   single    0.970  0.020  1.090
 7LH  CAO  H8   single    0.970  0.020  1.090
 7LH  CAO  H9   single    0.970  0.020  1.090
 7LH  CAK  H10  single    0.970  0.020  1.090
 7LH  CAY  H11  single    0.970  0.020  1.090
 7LH  CAY  H12  single    0.970  0.020  1.090
 7LH  OAE  H14  single    0.850  0.020  0.980
 7LH  CAF  H15  single    0.970  0.020  1.090
 7LH  CAF  H16  single    0.970  0.020  1.090
 7LH  CAG  H17  single    0.970  0.020  1.090
 7LH  OAH  H18  single    0.850  0.020  0.980
 7LH  CAI  H19  single    0.970  0.020  1.090
 7LH  OAJ  H20  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
 7LH  H1   CAX  CAQ  119.99  3.000
 7LH  H1   CAX  CAV  118.60  3.000
 7LH  CAQ  CAX  CAV  121.40  3.000
 7LH  CAT  CAV  OAW  121.54  3.000
 7LH  CAT  CAV  CAX  119.47  3.000
 7LH  OAW  CAV  CAX  119.00  3.000
 7LH  H2   OAW  CAV  110.40  3.000
 7LH  CAS  CAT  OAU  124.22  3.000
 7LH  CAS  CAT  CAV  119.44  3.000
 7LH  OAU  CAT  CAV  116.33  3.000
 7LH  H3   OAU  CAT  110.76  3.000
 7LH  H4   CAS  CAR  119.92  3.000
 7LH  H4   CAS  CAT  119.56  3.000
 7LH  CAR  CAS  CAT  120.52  3.000
 7LH  H5   CAR  CAQ  120.17  3.000
 7LH  H5   CAR  CAS  119.15  3.000
 7LH  CAQ  CAR  CAS  120.68  3.000
 7LH  CAP  CAQ  CAR  120.91  3.000
 7LH  CAR  CAQ  CAX  118.49  3.000
 7LH  CAP  CAQ  CAX  120.56  3.000
 7LH  H7   CAP  H6   106.71  3.000
 7LH  H7   CAP  CAO  109.68  3.000
 7LH  H6   CAP  CAO  109.65  3.000
 7LH  H7   CAP  CAQ  109.80  3.000
 7LH  H6   CAP  CAQ  109.85  3.000
 7LH  CAO  CAP  CAQ  111.05  3.000
 7LH  H9   CAO  H8   105.45  3.000
 7LH  H9   CAO  CAM  108.06  3.000
 7LH  H8   CAO  CAM  108.59  3.000
 7LH  H9   CAO  CAP  110.33  3.000
 7LH  H8   CAO  CAP  110.48  3.000
 7LH  CAM  CAO  CAP  113.57  3.000
 7LH  OAL  CAM  OAN  124.85  3.000
 7LH  OAN  CAM  CAO  124.55  3.000
 7LH  OAL  CAM  CAO  110.58  3.000
 7LH  CAK  OAL  CAM  120.19  3.000
 7LH  H10  CAK  CAI  109.14  3.000
 7LH  H10  CAK  CAY  108.98  3.000
 7LH  CAI  CAK  CAY  111.25  3.000
 7LH  H10  CAK  OAL  109.32  3.000
 7LH  CAY  CAK  OAL  109.54  3.000
 7LH  CAI  CAK  OAL  108.60  3.000
 7LH  H12  CAY  H11  106.47  3.000
 7LH  H12  CAY  CAD  108.62  3.000
 7LH  H11  CAY  CAD  110.29  3.000
 7LH  H12  CAY  CAK  106.90  3.000
 7LH  H11  CAY  CAK  109.52  3.000
 7LH  CAD  CAY  CAK  114.66  3.000
 7LH  CAF  CAD  OAE  110.12  3.000
 7LH  OAE  CAD  CAB  107.76  3.000
 7LH  CAF  CAD  CAB  109.38  3.000
 7LH  CAB  CAD  CAY  109.56  3.000
 7LH  OAE  CAD  CAY  110.82  3.000
 7LH  CAF  CAD  CAY  109.18  3.000
 7LH  OAA  CAB  OAC  127.32  3.000
 7LH  OAA  CAB  CAD  114.41  3.000
 7LH  OAC  CAB  CAD  118.28  3.000
 7LH  H14  OAE  CAD  101.41  3.000
 7LH  H16  CAF  H15  106.98  3.000
 7LH  H16  CAF  CAG  109.10  3.000
 7LH  H15  CAF  CAG  109.79  3.000
 7LH  H16  CAF  CAD  109.41  3.000
 7LH  H15  CAF  CAD  109.41  3.000
 7LH  CAG  CAF  CAD  112.01  3.000
 7LH  H17  CAG  CAI  108.73  3.000
 7LH  H17  CAG  OAH  110.06  3.000
 7LH  CAI  CAG  OAH  106.34  3.000
 7LH  H17  CAG  CAF  109.60  3.000
 7LH  CAI  CAG  CAF  110.07  3.000
 7LH  OAH  CAG  CAF  111.95  3.000
 7LH  H18  OAH  CAG  108.42  3.000
 7LH  H19  CAI  OAJ  110.74  3.000
 7LH  H19  CAI  CAG  107.59  3.000
 7LH  OAJ  CAI  CAG  112.22  3.000
 7LH  H19  CAI  CAK  106.30  3.000
 7LH  CAG  CAI  CAK  111.22  3.000
 7LH  OAJ  CAI  CAK  108.61  3.000
 7LH  H20  OAJ  CAI  107.54  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
 7LH  CONST_01  CAS  CAT  CAV  CAX    0.00   0.0  0
 7LH  CONST_02  CAS  CAR  CAQ  CAX    0.00   0.0  0
 7LH  CONST_03  CAR  CAQ  CAX  CAV    0.00   0.0  0
 7LH  CONST_04  CAR  CAS  CAT  CAV    0.00   0.0  0
 7LH  CONST_05  CAQ  CAX  CAV  CAT    0.00   0.0  0
 7LH  CONST_06  CAQ  CAR  CAS  CAT    0.00   0.0  0
 7LH  CONST_07  OAU  CAT  CAV  CAX  180.00   0.0  0
 7LH  CONST_08  CAP  CAQ  CAX  CAV  180.00   0.0  0
 7LH  CONST_09  CAQ  CAX  CAV  OAW  180.00   0.0  0
 7LH  CONST_10  CAS  CAT  CAV  OAW  180.00   0.0  0
 7LH  CONST_11  CAR  CAS  CAT  OAU  180.00   0.0  0
 7LH  CONST_12  CAP  CAQ  CAR  CAS  180.00   0.0  0
 7LH  CONST_13  H5   CAR  CAQ  CAX  180.00   0.0  0
 7LH  CONST_14  H4   CAS  CAT  CAV  180.00   0.0  0
 7LH  CONST_15  H1   CAX  CAV  CAT  180.00   0.0  0
 7LH  Var_01    CAO  CAP  CAQ  CAX   95.39  30.0  2
 7LH  Var_02    CAM  CAO  CAP  CAQ  179.21  30.0  1
 7LH  Var_03    OAL  CAM  CAO  CAP  177.34  30.0  2

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
 7LH  chir_01  CAK  CAI  OAL  CAY  positiv
 7LH  chir_02  CAD  CAB  CAY  CAF  positiv
 7LH  chir_03  CAG  OAH  CAF  CAI  positiv
 7LH  chir_04  CAI  OAJ  CAG  CAK  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
 7LH  plan-1  CAX  0.020
 7LH  plan-1  CAV  0.020
 7LH  plan-1  OAW  0.020
 7LH  plan-1  CAT  0.020
 7LH  plan-1  OAU  0.020
 7LH  plan-1  CAS  0.020
 7LH  plan-1  CAR  0.020
 7LH  plan-1  CAQ  0.020
 7LH  plan-1  CAP  0.020
 7LH  plan-1  H1   0.020
 7LH  plan-1  H4   0.020
 7LH  plan-1  H5   0.020
 7LH  plan-2  CAD  0.020
 7LH  plan-2  CAB  0.020
 7LH  plan-2  OAC  0.020
 7LH  plan-2  OAA  0.020
 7LH  plan-3  CAO  0.020
 7LH  plan-3  CAM  0.020
 7LH  plan-3  OAN  0.020
 7LH  plan-3  OAL  0.020

