# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:41:04 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2
#
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
 7CA  7CA  '5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside'  ligand  69  37  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7CA
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
 7CA  C1    C  CH3   0  -0.440   2.1558   5.8314  -0.5351
 7CA  O1    O  O2    0  -0.463   2.4819   4.6741  -1.2828
 7CA  C2    C  CR6   0   0.393   1.7702   3.5562  -1.0872
 7CA  C3    C  CR16  0  -0.327   2.1394   2.4463  -1.8527
 7CA  C4    C  CR16  0  -0.261   1.4700   1.2490  -1.7122
 7CA  C5    C  CR16  0  -0.370   0.7086   3.4457  -0.1895
 7CA  C6    C  CR16  0  -0.252   0.0346   2.2413  -0.0674
 7CA  C7    C  CR6   0  -0.002   0.4089   1.1261  -0.8121
 7CA  C8    C  CR6   0   0.252  -0.3315  -0.1281  -0.6805
 7CA  O2    O  O     0  -0.458  -1.6590   0.0716  -0.6734
 7CA  C9    C  CR6   0   0.126   0.1939  -1.3732  -0.5893
 7CA  C10   C  CR6   0   0.475  -0.6732  -2.5349  -0.5446
 7CA  C11   C  CR66  0  -0.326  -2.0869  -2.2532  -0.5106
 7CA  C12   C  CR66  0   0.387  -2.5449  -0.9364  -0.5559
 7CA  O3    O  OC    0  -0.497  -0.2224  -3.6895  -0.5129
 7CA  C13   C  CR6   0   0.380  -3.0455  -3.2890  -0.4071
 7CA  C14   C  CR16  0  -0.461  -4.3853  -2.9698  -0.3351
 7CA  C15   C  CR6   0   0.340  -4.7928  -1.6319  -0.3678
 7CA  C16   C  CR6   0  -0.126  -3.8859  -0.5752  -0.4954
 7CA  O4    O  OH1   0  -0.630  -2.6669  -4.5639  -0.3681
 7CA  O10   O  OH1   0  -0.610  -6.1129  -1.4308  -0.2680
 7CA  C17   C  CH2   0  -0.547  -4.2956   0.8725  -0.4889
 7CA  C18   C  CH2   0  -0.396  -4.2292   1.4860   0.9133
 7CA  C19   C  CH1   0  -0.233  -4.4932   2.9903   0.9537
 7CA  C20   C  CH3   0  -0.664  -5.8952   3.3431   0.4656
 7CA  C21   C  CH3   0  -0.652  -4.2654   3.5221   2.3651
 7CA  O5    O  O2    0  -0.503   1.5346  -1.5726  -0.5595
 7CA  C22   C  CH1   0   0.239   2.0536  -1.9244   0.7197
 7CA  O6    O  O2    0  -0.481   2.1964  -0.8204   1.5379
 7CA  C23   C  CH1   0  -0.056   3.3699  -2.6681   0.4860
 7CA  O7    O  OH1   0  -0.665   3.7853  -3.2758   1.6830
 7CA  C24   C  CH1   0   0.027   4.4631  -1.6976   0.0393
 7CA  O8    O  OH1   0  -0.665   5.7123  -2.3276  -0.0695
 7CA  C25   C  CH1   0   0.032   4.5707  -0.5531   1.0352
 7CA  O9    O  OH1   0  -0.668   5.5228   0.3616   0.5478
 7CA  C26   C  CH1   0  -0.006   3.1986   0.1221   1.1648
 7CA  C27   C  CH3   0  -0.698   3.1728   1.2228   2.2038
 7CA  H11   H  HCH3  0   0.264   2.8505   6.6059  -0.8491
 7CA  H12   H  HCH3  0   0.233   1.1364   6.1705  -0.7343
 7CA  H13   H  HCH3  0   0.232   2.2712   5.6674   0.5391
 7CA  H3    H  HCR6  0   0.271   2.9565   2.5313  -2.5575
 7CA  H4    H  HCR6  0   0.267   1.7720   0.4066  -2.3195
 7CA  H5    H  HCR6  0   0.286   0.3934   4.2805   0.4209
 7CA  H6    H  HCR6  0   0.261  -0.7819   2.1759   0.6408
 7CA  H14   H  HCR6  0   0.279  -5.1276  -3.7530  -0.2471
 7CA  HO4   H  HOH1  0   0.477  -1.6820  -4.5838  -0.4164
 7CA  HO10  H  HOH1  0   0.479  -6.3347  -0.4942  -0.3188
 7CA  H171  H  HCH2  0   0.264  -3.6539   1.4404  -1.1655
 7CA  H172  H  HCH2  0   0.242  -5.2990   0.9958  -0.9072
 7CA  H181  H  HCH2  0   0.220  -4.9416   0.9745   1.5706
 7CA  H182  H  HCH2  0   0.235  -3.2391   1.2879   1.3340
 7CA  H19   H  HCH1  0   0.215  -3.7679   3.4748   0.2882
 7CA  H201  H  HCH3  0   0.215  -6.6559   2.8201   1.0509
 7CA  H202  H  HCH3  0   0.230  -6.0828   4.4138   0.5600
 7CA  H203  H  HCH3  0   0.230  -6.0472   3.0829  -0.5824
 7CA  H211  H  HCH3  0   0.223  -3.2504   3.3171   2.7115
 7CA  H212  H  HCH3  0   0.226  -4.4197   4.6013   2.4137
 7CA  H213  H  HCH3  0   0.214  -4.9558   3.0584   3.0740
 7CA  H22   H  HCH1  0   0.253   1.3488  -2.5830   1.2369
 7CA  H23   H  HCH1  0   0.245   3.2043  -3.4159  -0.3019
 7CA  HO7   H  HOH1  0   0.457   3.2023  -4.0181   1.8692
 7CA  H24   H  HCH1  0   0.218   4.1543  -1.2729  -0.9281
 7CA  HO8   H  HOH1  0   0.451   5.6625  -2.9790  -0.7762
 7CA  H25   H  HCH1  0   0.217   4.8706  -0.9498   2.0156
 7CA  HO9   H  HOH1  0   0.454   5.7703   0.9553   1.2624
 7CA  H26   H  HCH1  0   0.241   2.9529   0.5585   0.1907
 7CA  H271  H  HCH3  0   0.230   3.4520   0.8516   3.1918
 7CA  H272  H  HCH3  0   0.230   3.8571   2.0261   1.9329
 7CA  H273  H  HCH3  0   0.248   2.1778   1.6643   2.2651

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
 7CA  C1   O1    single    1.416  0.020  1.416
 7CA  C1   H11   single    0.970  0.020  1.090
 7CA  C1   H12   single    0.970  0.020  1.090
 7CA  C1   H13   single    0.970  0.020  1.090
 7CA  O1   C2    single    1.340  0.020  1.340
 7CA  C2   C3    aromatic  1.398  0.020  1.398
 7CA  C2   C5    aromatic  1.395  0.020  1.395
 7CA  C3   C4    aromatic  1.379  0.020  1.379
 7CA  C3   H3    single    0.930  0.020  1.080
 7CA  C4   C7    aromatic  1.397  0.020  1.397
 7CA  C4   H4    single    0.930  0.020  1.080
 7CA  C5   C6    aromatic  1.386  0.020  1.386
 7CA  C5   H5    single    0.930  0.020  1.080
 7CA  C6   C7    aromatic  1.392  0.020  1.392
 7CA  C6   H6    single    0.930  0.020  1.080
 7CA  C7   C8    single    1.462  0.020  1.462
 7CA  C8   O2    aromatic  1.342  0.020  1.342
 7CA  C8   C9    aromatic  1.355  0.020  1.355
 7CA  O2   C12   aromatic  1.347  0.020  1.347
 7CA  C9   C10   aromatic  1.450  0.020  1.450
 7CA  C9   O5    single    1.356  0.020  1.356
 7CA  C10  C11   aromatic  1.442  0.020  1.442
 7CA  C10  O3    double    1.240  0.020  1.240
 7CA  C11  C12   aromatic  1.395  0.020  1.395
 7CA  C11  C13   aromatic  1.415  0.020  1.415
 7CA  C12  C16   aromatic  1.390  0.020  1.390
 7CA  C13  C14   aromatic  1.379  0.020  1.379
 7CA  C13  O4    single    1.331  0.020  1.331
 7CA  C14  C15   aromatic  1.399  0.020  1.399
 7CA  C14  H14   single    0.930  0.020  1.080
 7CA  C15  C16   aromatic  1.398  0.020  1.398
 7CA  C15  O10   single    1.339  0.020  1.339
 7CA  C16  C17   single    1.505  0.020  1.505
 7CA  O4   HO4   single    0.850  0.020  0.980
 7CA  O10  HO10  single    0.850  0.020  0.980
 7CA  C17  C18   single    1.532  0.020  1.532
 7CA  C17  H171  single    0.970  0.020  1.090
 7CA  C17  H172  single    0.970  0.020  1.090
 7CA  C18  C19   single    1.528  0.020  1.528
 7CA  C18  H181  single    0.970  0.020  1.090
 7CA  C18  H182  single    0.970  0.020  1.090
 7CA  C19  C20   single    1.526  0.020  1.526
 7CA  C19  C21   single    1.525  0.020  1.525
 7CA  C19  H19   single    0.970  0.020  1.090
 7CA  C20  H201  single    0.970  0.020  1.090
 7CA  C20  H202  single    0.970  0.020  1.090
 7CA  C20  H203  single    0.970  0.020  1.090
 7CA  C21  H211  single    0.970  0.020  1.090
 7CA  C21  H212  single    0.970  0.020  1.090
 7CA  C21  H213  single    0.970  0.020  1.090
 7CA  O5   C22   single    1.425  0.020  1.425
 7CA  C22  O6    single    1.382  0.020  1.382
 7CA  C22  C23   single    1.530  0.020  1.530
 7CA  C22  H22   single    0.970  0.020  1.090
 7CA  O6   C26   single    1.425  0.020  1.425
 7CA  C23  O7    single    1.405  0.020  1.405
 7CA  C23  C24   single    1.529  0.020  1.529
 7CA  C23  H23   single    0.970  0.020  1.090
 7CA  O7   HO7   single    0.850  0.020  0.980
 7CA  C24  O8    single    1.403  0.020  1.403
 7CA  C24  C25   single    1.521  0.020  1.521
 7CA  C24  H24   single    0.970  0.020  1.090
 7CA  O8   HO8   single    0.850  0.020  0.980
 7CA  C25  O9    single    1.407  0.020  1.407
 7CA  C25  C26   single    1.535  0.020  1.535
 7CA  C25  H25   single    0.970  0.020  1.090
 7CA  O9   HO9   single    0.850  0.020  0.980
 7CA  C26  C27   single    1.514  0.020  1.514
 7CA  C26  H26   single    0.970  0.020  1.090
 7CA  C27  H271  single    0.970  0.020  1.090
 7CA  C27  H272  single    0.970  0.020  1.090
 7CA  C27  H273  single    0.970  0.020  1.090

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
 7CA  H13   C1   H12   108.92  3.000
 7CA  H13   C1   H11   108.87  3.000
 7CA  H12   C1   H11   108.82  3.000
 7CA  H13   C1   O1    111.85  3.000
 7CA  H12   C1   O1    111.86  3.000
 7CA  H11   C1   O1    106.42  3.000
 7CA  C2    O1   C1    118.86  3.000
 7CA  C5    C2   C3    119.38  3.000
 7CA  C5    C2   O1    124.36  3.000
 7CA  C3    C2   O1    116.25  3.000
 7CA  H3    C3   C4    120.07  3.000
 7CA  H3    C3   C2    119.57  3.000
 7CA  C4    C3   C2    120.36  3.000
 7CA  H4    C4   C7    120.36  3.000
 7CA  H4    C4   C3    118.92  3.000
 7CA  C7    C4   C3    120.72  3.000
 7CA  H5    C5   C6    118.66  3.000
 7CA  H5    C5   C2    121.61  3.000
 7CA  C6    C5   C2    119.73  3.000
 7CA  H6    C6   C7    120.28  3.000
 7CA  H6    C6   C5    118.49  3.000
 7CA  C7    C6   C5    121.22  3.000
 7CA  C8    C7   C6    120.18  3.000
 7CA  C8    C7   C4    121.20  3.000
 7CA  C6    C7   C4    118.58  3.000
 7CA  C9    C8   O2    121.33  3.000
 7CA  C9    C8   C7    126.73  3.000
 7CA  O2    C8   C7    111.93  3.000
 7CA  C12   O2   C8    122.65  3.000
 7CA  O5    C9   C10   118.21  3.000
 7CA  O5    C9   C8    121.35  3.000
 7CA  C10   C9   C8    120.43  3.000
 7CA  O3    C10  C11   122.54  3.000
 7CA  O3    C10  C9    121.96  3.000
 7CA  C11   C10  C9    115.49  3.000
 7CA  C13   C11  C12   118.10  3.000
 7CA  C13   C11  C10   121.52  3.000
 7CA  C12   C11  C10   120.37  3.000
 7CA  C16   C12  C11   124.09  3.000
 7CA  C16   C12  O2    116.35  3.000
 7CA  C11   C12  O2    119.56  3.000
 7CA  O4    C13  C14   119.78  3.000
 7CA  O4    C13  C11   120.71  3.000
 7CA  C14   C13  C11   119.50  3.000
 7CA  H14   C14  C15   119.60  3.000
 7CA  H14   C14  C13   120.19  3.000
 7CA  C15   C14  C13   120.21  3.000
 7CA  O10   C15  C16   122.18  3.000
 7CA  O10   C15  C14   115.41  3.000
 7CA  C16   C15  C14   122.41  3.000
 7CA  C17   C16  C15   123.38  3.000
 7CA  C17   C16  C12   120.85  3.000
 7CA  C15   C16  C12   115.67  3.000
 7CA  HO4   O4   C13   107.58  3.000
 7CA  HO10  O10  C15   111.65  3.000
 7CA  H172  C17  H171  104.09  3.000
 7CA  H172  C17  C18   110.15  3.000
 7CA  H171  C17  C18   109.48  3.000
 7CA  H172  C17  C16   110.88  3.000
 7CA  H171  C17  C16   109.75  3.000
 7CA  C18   C17  C16   112.18  3.000
 7CA  H182  C18  H181  105.85  3.000
 7CA  H182  C18  C19   108.94  3.000
 7CA  H181  C18  C19   109.35  3.000
 7CA  H182  C18  C17   108.58  3.000
 7CA  H181  C18  C17   109.51  3.000
 7CA  C19   C18  C17   114.27  3.000
 7CA  H19   C19  C21   107.97  3.000
 7CA  H19   C19  C20   108.14  3.000
 7CA  C21   C19  C20   110.64  3.000
 7CA  H19   C19  C18   107.73  3.000
 7CA  C21   C19  C18   109.99  3.000
 7CA  C20   C19  C18   112.21  3.000
 7CA  H203  C20  H202  107.05  3.000
 7CA  H203  C20  H201  107.66  3.000
 7CA  H202  C20  H201  107.67  3.000
 7CA  H203  C20  C19   112.35  3.000
 7CA  H202  C20  C19   110.93  3.000
 7CA  H201  C20  C19   110.95  3.000
 7CA  H213  C21  H212  107.54  3.000
 7CA  H213  C21  H211  107.57  3.000
 7CA  H212  C21  H211  107.63  3.000
 7CA  H213  C21  C19   110.98  3.000
 7CA  H212  C21  C19   111.40  3.000
 7CA  H211  C21  C19   111.52  3.000
 7CA  C22   O5   C9    114.60  3.000
 7CA  H22   C22  C23   109.49  3.000
 7CA  H22   C22  O6    105.53  3.000
 7CA  C23   C22  O6    112.95  3.000
 7CA  H22   C22  O5    109.78  3.000
 7CA  C23   C22  O5    107.23  3.000
 7CA  O6    C22  O5    111.85  3.000
 7CA  C26   O6   C22   116.49  3.000
 7CA  H23   C23  C24   109.29  3.000
 7CA  H23   C23  O7    111.16  3.000
 7CA  C24   C23  O7    108.19  3.000
 7CA  H23   C23  C22   108.10  3.000
 7CA  C24   C23  C22   110.57  3.000
 7CA  O7    C23  C22   109.54  3.000
 7CA  HO7   O7   C23   108.63  3.000
 7CA  H24   C24  C25   107.76  3.000
 7CA  H24   C24  O8    110.79  3.000
 7CA  C25   C24  O8    109.01  3.000
 7CA  H24   C24  C23   107.53  3.000
 7CA  C25   C24  C23   109.69  3.000
 7CA  O8    C24  C23   111.98  3.000
 7CA  HO8   O8   C24   108.35  3.000
 7CA  H25   C25  C26   109.11  3.000
 7CA  H25   C25  O9    111.02  3.000
 7CA  C26   C25  O9    110.38  3.000
 7CA  H25   C25  C24   109.37  3.000
 7CA  C26   C25  C24   108.85  3.000
 7CA  O9    C25  C24   108.07  3.000
 7CA  HO9   O9   C25   108.55  3.000
 7CA  H26   C26  C27   108.47  3.000
 7CA  H26   C26  C25   107.50  3.000
 7CA  C27   C26  C25   113.14  3.000
 7CA  H26   C26  O6    109.79  3.000
 7CA  C27   C26  O6    106.81  3.000
 7CA  C25   C26  O6    111.09  3.000
 7CA  H273  C27  H272  106.78  3.000
 7CA  H273  C27  H271  108.68  3.000
 7CA  H272  C27  H271  108.37  3.000
 7CA  H273  C27  C26   110.39  3.000
 7CA  H272  C27  C26   110.78  3.000
 7CA  H271  C27  C26   111.69  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
 7CA  CONST_01  C7    C4   C3   C2      0.00   0.0  0
 7CA  CONST_02  C7    C6   C5   C2      0.00   0.0  0
 7CA  CONST_03  C6    C5   C2   C3      0.00   0.0  0
 7CA  CONST_04  C6    C7   C4   C3      0.00   0.0  0
 7CA  CONST_05  C8    C7   C4   C3    180.00   0.0  0
 7CA  CONST_06  C5    C2   C3   C4      0.00   0.0  0
 7CA  CONST_07  C5    C6   C7   C4      0.00   0.0  0
 7CA  CONST_10  C8    C7   C6   C5    180.00   0.0  0
 7CA  CONST_13  C12   O2   C8   C7    180.00   0.0  0
 7CA  CONST_14  C10   C9   C8   C7    180.00   0.0  0
 7CA  CONST_15  C11   C12  O2   C8      0.00   0.0  0
 7CA  CONST_16  C16   C12  O2   C8    180.00   0.0  0
 7CA  CONST_17  C11   C10  C9   C8      0.00   0.0  0
 7CA  CONST_18  C10   C9   C8   O2      0.00   0.0  0
 7CA  CONST_19  C10   C11  C12  O2      0.00   0.0  0
 7CA  CONST_20  C13   C11  C12  O2    180.00   0.0  0
 7CA  CONST_21  C15   C16  C12  O2    180.00   0.0  0
 7CA  CONST_22  C12   O2   C8   C9      0.00   0.0  0
 7CA  CONST_23  C12   C11  C10  C9      0.00   0.0  0
 7CA  CONST_24  C13   C11  C10  C9    180.00   0.0  0
 7CA  CONST_25  C16   C12  C11  C10   180.00   0.0  0
 7CA  CONST_26  C14   C13  C11  C10   180.00   0.0  0
 7CA  CONST_27  C15   C16  C12  C11     0.00   0.0  0
 7CA  CONST_28  C15   C14  C13  C11     0.00   0.0  0
 7CA  CONST_29  C14   C13  C11  C12     0.00   0.0  0
 7CA  CONST_30  C14   C15  C16  C12     0.00   0.0  0
 7CA  CONST_31  C16   C12  C11  C13     0.00   0.0  0
 7CA  CONST_32  C16   C15  C14  C13     0.00   0.0  0
 7CA  CONST_33  C4    C3   C2   O1    180.00   0.0  0
 7CA  CONST_34  C6    C5   C2   O1    180.00   0.0  0
 7CA  CONST_35  O5    C9   C8   C7      0.00   0.0  0
 7CA  CONST_36  O3    C10  C9   C8    180.00   0.0  0
 7CA  CONST_37  O5    C9   C8   O2    180.00   0.0  0
 7CA  CONST_38  C17   C16  C12  O2      0.00   0.0  0
 7CA  CONST_39  O4    C13  C11  C10     0.00   0.0  0
 7CA  CONST_40  O5    C9   C10  C11   180.00   0.0  0
 7CA  CONST_41  C17   C16  C12  C11   180.00   0.0  0
 7CA  CONST_42  O3    C10  C11  C12   180.00   0.0  0
 7CA  CONST_43  O4    C13  C11  C12   180.00   0.0  0
 7CA  CONST_44  O10   C15  C16  C12   180.00   0.0  0
 7CA  CONST_45  C13   C11  C10  O3      0.00   0.0  0
 7CA  CONST_46  O10   C15  C14  C13   180.00   0.0  0
 7CA  CONST_47  C17   C16  C15  C14   180.00   0.0  0
 7CA  CONST_48  O4    C13  C14  C15   180.00   0.0  0
 7CA  CONST_49  H4    C4   C3   C2    180.00   0.0  0
 7CA  CONST_50  H6    C6   C5   C2    180.00   0.0  0
 7CA  CONST_51  H5    C5   C2   C3    180.00   0.0  0
 7CA  CONST_52  H3    C3   C2   C5    180.00   0.0  0
 7CA  CONST_53  H14   C14  C13  C11   180.00   0.0  0
 7CA  Var_01    C3    C2   O1   C1   -179.93  30.0  2
 7CA  Var_02    C18   C17  C16  C12   -83.39  30.0  2
 7CA  Var_03    C19   C18  C17  C16   173.90  30.0  3
 7CA  Var_04    H11   C1   O1   C2    179.93  30.0  3
 7CA  Var_05    C20   C19  C18  C17    62.07  30.0  3
 7CA  Var_06    H201  C20  C19  C18    56.92  30.0  3
 7CA  Var_07    H211  C21  C19  C18    58.06  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
 7CA  chir_01  C22  O5  O6   C23  positiv
 7CA  chir_02  C23  O7  C22  C24  negativ
 7CA  chir_03  C24  O8  C23  C25  negativ
 7CA  chir_04  C25  O9  C26  C24  negativ
 7CA  chir_05  C26  O6  C25  C27  positiv

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
 7CA  plan-1  O1   0.020
 7CA  plan-1  C2   0.020
 7CA  plan-1  C3   0.020
 7CA  plan-1  C4   0.020
 7CA  plan-1  C5   0.020
 7CA  plan-1  C6   0.020
 7CA  plan-1  C7   0.020
 7CA  plan-1  C8   0.020
 7CA  plan-1  H3   0.020
 7CA  plan-1  H4   0.020
 7CA  plan-1  H5   0.020
 7CA  plan-1  H6   0.020
 7CA  plan-2  O2   0.020
 7CA  plan-2  C10  0.020
 7CA  plan-2  C11  0.020
 7CA  plan-2  C12  0.020
 7CA  plan-2  C13  0.020
 7CA  plan-2  C14  0.020
 7CA  plan-2  C15  0.020
 7CA  plan-2  C16  0.020
 7CA  plan-2  O4   0.020
 7CA  plan-2  O10  0.020
 7CA  plan-2  C17  0.020
 7CA  plan-2  H14  0.020
 7CA  plan-3  C9   0.020
 7CA  plan-3  C10  0.020
 7CA  plan-3  C11  0.020
 7CA  plan-3  O3   0.020

