# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 07:48:11 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([C@@H](C)O[C@H](CC(O)=O)C6)C(=O)c5c4O
#
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
 ZCT  ZCT  '2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid'  ligand  70  46  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZCT
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
 ZCT  O1    O  O      0  -0.611   0.6810  -50.9347  -12.4795
 ZCT  C1    C  C      0   0.413  -0.1271  -50.4880  -13.3161
 ZCT  O2    O  OC    -1  -0.599  -0.4330  -51.0056  -14.4100
 ZCT  C2    C  CH2    0  -0.631  -0.8424  -49.1770  -12.9205
 ZCT  C3    C  CR16   0   0.071  -1.5308  -48.4451  -14.0547
 ZCT  O3    O  O      0  -0.493  -2.2443  -47.3510  -13.4910
 ZCT  C15   C  CR16   0  -0.002  -3.0838  -46.6806  -14.3968
 ZCT  C16   C  CH3    0  -0.690  -4.3475  -47.4800  -14.7216
 ZCT  C4    C  C      0  -0.504  -0.5490  -47.9259  -15.0926
 ZCT  C5    C  CR6    0  -0.078  -1.1466  -46.8553  -15.9452
 ZCT  C6    C  C      0   0.373  -0.3619  -46.4420  -17.1413
 ZCT  O4    O  O      0  -0.359   0.6867  -47.0100  -17.3736
 ZCT  C7    C  CR6    0  -0.167  -0.8913  -45.3587  -17.9900
 ZCT  C8    C  CR6    0   0.366  -0.1965  -44.8888  -19.1020
 ZCT  O5    O  OH1    0  -0.591   0.9926  -45.3955  -19.4393
 ZCT  C9    C  CR16   0  -0.399  -0.7649  -43.8626  -19.8783
 ZCT  C14   C  CR6    0  -0.055  -2.3222  -46.2860  -15.6388
 ZCT  C13   C  C      0   0.423  -2.8782  -45.2209  -16.4785
 ZCT  O7    O  O      0  -0.453  -3.9517  -44.6993  -16.1702
 ZCT  C12   C  CR6    0  -0.178  -2.1409  -44.7768  -17.6618
 ZCT  C11   C  CR6    0   0.359  -2.6877  -43.7563  -18.4423
 ZCT  O6    O  OH1    0  -0.607  -3.8370  -43.1544  -18.1694
 ZCT  C10   C  CR6    0  -0.025  -1.9808  -43.3079  -19.5760
 ZCT  C26   C  CR6    0  -0.027  -2.5437  -42.2222  -20.4039
 ZCT  C27   C  CR6    0   0.359  -3.6732  -42.4714  -21.2091
 ZCT  O13   O  OH1    0  -0.607  -4.1660  -43.7020  -21.1953
 ZCT  C28   C  CR66   0  -0.177  -4.1959  -41.4341  -21.9843
 ZCT  C29   C  CR6    0   0.422  -5.3628  -41.7083  -22.8231
 ZCT  O14   O  O      0  -0.452  -5.8577  -42.8362  -22.8662
 ZCT  C25   C  CR16   0  -0.396  -1.9684  -40.9785  -20.4102
 ZCT  C24   C  CR6    0   0.366  -2.4806  -39.9221  -21.1848
 ZCT  O12   O  OH1    0  -0.591  -1.8933  -38.7236  -21.1513
 ZCT  C23   C  CR66   0  -0.167  -3.6063  -40.1465  -21.9738
 ZCT  C22   C  CR6    0   0.374  -4.1976  -39.0813  -22.8032
 ZCT  O11   O  O      0  -0.360  -3.7486  -37.9530  -22.8480
 ZCT  C21   C  CR6    0  -0.078  -5.3946  -39.4039  -23.6261
 ZCT  C30   C  CR6    0  -0.054  -5.9386  -40.6306  -23.6354
 ZCT  C31   C  CH1    0  -0.001  -7.1153  -40.9614  -24.5219
 ZCT  C32   C  CH3    0  -0.689  -8.4067  -41.1654  -23.7285
 ZCT  O10   O  O2     0  -0.488  -7.2586  -39.9967  -25.5330
 ZCT  C20   C  CH2    0  -0.493  -5.9413  -38.2992  -24.4712
 ZCT  C19   C  CH1    0   0.050  -7.2958  -38.6611  -25.0577
 ZCT  C18   C  CH2    0  -0.607  -7.6869  -37.7678  -26.2117
 ZCT  C17   C  C      0   0.413  -9.1081  -38.0189  -26.7613
 ZCT  O9    O  OC    -1  -0.605  -9.9768  -38.3709  -25.9383
 ZCT  O8    O  O      0  -0.611  -9.2731  -37.8117  -27.9792
 ZCT  H3    H  HCR6   0   0.211  -2.2285  -49.1339  -14.5448
 ZCT  H15   H  HCR6   0   0.259  -3.3883  -45.7641  -13.8822
 ZCT  H31   H  HCH1   0   0.258  -6.8893  -41.8957  -25.0444
 ZCT  H19   H  HCH1   0   0.211  -8.0546  -38.5580  -24.2731
 ZCT  H2    H  HCH2   0   0.240  -1.5925  -49.4259  -12.1606
 ZCT  H2A   H  HCH2   0   0.219  -0.1292  -48.5062  -12.4312
 ZCT  H16   H  HCH3   0   0.242  -4.8521  -47.7610  -13.7967
 ZCT  H16A  H  HCH3   0   0.245  -5.0428  -46.8862  -15.3112
 ZCT  H16B  H  HCH3   0   0.235  -4.1277  -48.3875  -15.2835
 ZCT  H4    H  H      0   0.258   0.3483  -47.5271  -14.6042
 ZCT  H4A   H  H      0   0.268  -0.2100  -48.7548  -15.7134
 ZCT  HO5   H  HOH1   0   0.482   1.3324  -44.9488  -20.2245
 ZCT  H9    H  HCR6   0   0.293  -0.2286  -43.5045  -20.7507
 ZCT  HO6   H  HOH1   0   0.484  -4.1995  -43.5703  -17.3512
 ZCT  HO13  H  HOH1   0   0.485  -4.9370  -43.7182  -21.8106
 ZCT  H25   H  HCR6   0   0.293  -1.0991  -40.8008  -19.7852
 ZCT  HO12  H  HOH1   0   0.482  -1.1284  -38.7408  -20.5628
 ZCT  H32   H  HCH3   0   0.243  -8.3218  -42.0207  -23.0618
 ZCT  H32A  H  HCH3   0   0.234  -8.6605  -40.2963  -23.1218
 ZCT  H32B  H  HCH3   0   0.242  -9.2310  -41.3559  -24.4161
 ZCT  H20   H  HCH2   0   0.263  -6.0291  -37.3859  -23.8791
 ZCT  H20A  H  HCH2   0   0.261  -5.2194  -38.0752  -25.2650
 ZCT  H18   H  HCH2   0   0.233  -7.6384  -36.7297  -25.8621
 ZCT  H18A  H  HCH2   0   0.212  -6.9466  -37.8502  -27.0132

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
 ZCT  O1   C1    deloc     1.246  0.020  1.246
 ZCT  O2   C1    deloc     1.248  0.020  1.248
 ZCT  C1   C2    single    1.545  0.020  1.545
 ZCT  C3   C2    single    1.515  0.020  1.515
 ZCT  C2   H2    single    0.970  0.020  1.090
 ZCT  C2   H2A   single    0.970  0.020  1.090
 ZCT  C4   C3    single    1.520  0.020  1.520
 ZCT  H3   C3    single    0.970  0.020  1.090
 ZCT  C3   O3    single    1.423  0.020  1.423
 ZCT  C15  O3    single    1.405  0.020  1.405
 ZCT  C14  C15   single    1.509  0.020  1.509
 ZCT  C16  C15   single    1.530  0.020  1.530
 ZCT  C15  H15   single    0.970  0.020  1.090
 ZCT  C16  H16   single    0.970  0.020  1.090
 ZCT  C16  H16A  single    0.970  0.020  1.090
 ZCT  C16  H16B  single    0.970  0.020  1.090
 ZCT  C5   C4    single    1.493  0.020  1.493
 ZCT  C4   H4    single    0.970  0.020  1.090
 ZCT  C4   H4A   single    0.970  0.020  1.090
 ZCT  C6   C5    single    1.489  0.020  1.489
 ZCT  C5   C14   double    1.342  0.020  1.342
 ZCT  C7   C6    single    1.474  0.020  1.474
 ZCT  O4   C6    double    1.215  0.020  1.215
 ZCT  C8   C7    aromatic  1.393  0.020  1.393
 ZCT  C7   C12   aromatic  1.417  0.020  1.417
 ZCT  C9   C8    aromatic  1.407  0.020  1.407
 ZCT  O5   C8    single    1.336  0.020  1.336
 ZCT  O5   HO5   single    0.850  0.020  0.980
 ZCT  C9   C10   aromatic  1.370  0.020  1.370
 ZCT  C9   H9    single    0.930  0.020  1.080
 ZCT  C13  C14   single    1.466  0.020  1.466
 ZCT  C12  C13   single    1.463  0.020  1.463
 ZCT  C13  O7    double    1.233  0.020  1.233
 ZCT  C11  C12   aromatic  1.396  0.020  1.396
 ZCT  C10  C11   aromatic  1.409  0.020  1.409
 ZCT  C11  O6    single    1.326  0.020  1.326
 ZCT  O6   HO6   single    0.850  0.020  0.980
 ZCT  C26  C10   single    1.477  0.020  1.477
 ZCT  C27  C26   aromatic  1.409  0.020  1.409
 ZCT  C26  C25   aromatic  1.370  0.020  1.370
 ZCT  C28  C27   aromatic  1.397  0.020  1.397
 ZCT  O13  C27   single    1.326  0.020  1.326
 ZCT  O13  HO13  single    0.850  0.020  0.980
 ZCT  C29  C28   single    1.463  0.020  1.463
 ZCT  C28  C23   aromatic  1.416  0.020  1.416
 ZCT  C30  C29   single    1.467  0.020  1.467
 ZCT  O14  C29   double    1.232  0.020  1.232
 ZCT  C24  C25   aromatic  1.407  0.020  1.407
 ZCT  C25  H25   single    0.930  0.020  1.080
 ZCT  C23  C24   aromatic  1.393  0.020  1.393
 ZCT  C24  O12   single    1.335  0.020  1.335
 ZCT  O12  HO12  single    0.850  0.020  0.980
 ZCT  C22  C23   single    1.474  0.020  1.474
 ZCT  C21  C22   single    1.488  0.020  1.488
 ZCT  C22  O11   double    1.215  0.020  1.215
 ZCT  C20  C21   single    1.494  0.020  1.494
 ZCT  C30  C21   double    1.342  0.020  1.342
 ZCT  C31  C30   single    1.510  0.020  1.510
 ZCT  O10  C31   single    1.405  0.020  1.405
 ZCT  H31  C31   single    0.970  0.020  1.090
 ZCT  C31  C32   single    1.529  0.020  1.529
 ZCT  C32  H32   single    0.970  0.020  1.090
 ZCT  C32  H32A  single    0.970  0.020  1.090
 ZCT  C32  H32B  single    0.970  0.020  1.090
 ZCT  O10  C19   single    1.418  0.020  1.418
 ZCT  C19  C20   single    1.520  0.020  1.520
 ZCT  C20  H20   single    0.970  0.020  1.090
 ZCT  C20  H20A  single    0.970  0.020  1.090
 ZCT  C18  C19   single    1.511  0.020  1.511
 ZCT  C19  H19   single    0.970  0.020  1.090
 ZCT  C17  C18   single    1.544  0.020  1.544
 ZCT  C18  H18   single    0.970  0.020  1.090
 ZCT  C18  H18A  single    0.970  0.020  1.090
 ZCT  O8   C17   deloc     1.246  0.020  1.246
 ZCT  C17  O9    deloc     1.247  0.020  1.247

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
 ZCT  C2    C1   O2    117.57  3.000
 ZCT  C2    C1   O1    115.63  3.000
 ZCT  O2    C1   O1    126.78  3.000
 ZCT  H2A   C2   H2    105.96  3.000
 ZCT  H2A   C2   C3    109.55  3.000
 ZCT  H2    C2   C3    108.52  3.000
 ZCT  H2A   C2   C1    109.44  3.000
 ZCT  H2    C2   C1    107.55  3.000
 ZCT  C3    C2   C1    115.38  3.000
 ZCT  H3    C3   C4    108.69  3.000
 ZCT  H3    C3   O3    109.95  3.000
 ZCT  C4    C3   O3    109.38  3.000
 ZCT  O3    C3   C2    107.62  3.000
 ZCT  H3    C3   C2    108.68  3.000
 ZCT  C4    C3   C2    112.50  3.000
 ZCT  C15   O3   C3    114.27  3.000
 ZCT  H15   C15  C14   107.97  3.000
 ZCT  H15   C15  C16   107.91  3.000
 ZCT  C14   C15  C16   112.25  3.000
 ZCT  H15   C15  O3    105.23  3.000
 ZCT  C16   C15  O3    112.39  3.000
 ZCT  C14   C15  O3    110.72  3.000
 ZCT  H16B  C16  H16A  107.70  3.000
 ZCT  H16B  C16  H16   108.42  3.000
 ZCT  H16A  C16  H16   107.73  3.000
 ZCT  H16B  C16  C15   112.20  3.000
 ZCT  H16A  C16  C15   110.96  3.000
 ZCT  H16   C16  C15   109.68  3.000
 ZCT  H4A   C4   H4    106.01  3.000
 ZCT  H4A   C4   C5    110.16  3.000
 ZCT  H4    C4   C5    108.73  3.000
 ZCT  H4A   C4   C3    109.27  3.000
 ZCT  H4    C4   C3    110.40  3.000
 ZCT  C5    C4   C3    112.10  3.000
 ZCT  C14   C5   C6    121.83  3.000
 ZCT  C14   C5   C4    121.63  3.000
 ZCT  C6    C5   C4    116.53  3.000
 ZCT  C7    C6   O4    122.91  3.000
 ZCT  O4    C6   C5    118.60  3.000
 ZCT  C7    C6   C5    118.50  3.000
 ZCT  C12   C7   C8    119.10  3.000
 ZCT  C12   C7   C6    119.01  3.000
 ZCT  C8    C7   C6    121.89  3.000
 ZCT  C9    C8   O5    119.80  3.000
 ZCT  O5    C8   C7    121.18  3.000
 ZCT  C9    C8   C7    119.02  3.000
 ZCT  HO5   O5   C8    110.07  3.000
 ZCT  H9    C9   C10   118.85  3.000
 ZCT  H9    C9   C8    119.00  3.000
 ZCT  C10   C9   C8    122.15  3.000
 ZCT  C13   C14  C5    120.66  3.000
 ZCT  C13   C14  C15   118.03  3.000
 ZCT  C5    C14  C15   121.27  3.000
 ZCT  C12   C13  O7    120.84  3.000
 ZCT  O7    C13  C14   119.64  3.000
 ZCT  C12   C13  C14   119.51  3.000
 ZCT  C11   C12  C13   118.46  3.000
 ZCT  C11   C12  C7    121.07  3.000
 ZCT  C13   C12  C7    120.47  3.000
 ZCT  C10   C11  O6    117.13  3.000
 ZCT  O6    C11  C12   123.79  3.000
 ZCT  C10   C11  C12   119.06  3.000
 ZCT  HO6   O6   C11   107.33  3.000
 ZCT  C26   C10  C11   119.58  3.000
 ZCT  C26   C10  C9    120.81  3.000
 ZCT  C11   C10  C9    119.59  3.000
 ZCT  C25   C26  C27   119.63  3.000
 ZCT  C25   C26  C10   120.64  3.000
 ZCT  C27   C26  C10   119.72  3.000
 ZCT  C28   C27  O13   123.79  3.000
 ZCT  O13   C27  C26   117.14  3.000
 ZCT  C28   C27  C26   119.06  3.000
 ZCT  HO13  O13  C27   107.42  3.000
 ZCT  C23   C28  C29   120.45  3.000
 ZCT  C23   C28  C27   121.02  3.000
 ZCT  C29   C28  C27   118.53  3.000
 ZCT  C30   C29  O14   119.68  3.000
 ZCT  O14   C29  C28   120.79  3.000
 ZCT  C30   C29  C28   119.53  3.000
 ZCT  H25   C25  C24   119.07  3.000
 ZCT  H25   C25  C26   118.83  3.000
 ZCT  C24   C25  C26   122.09  3.000
 ZCT  C23   C24  O12   120.95  3.000
 ZCT  O12   C24  C25   120.01  3.000
 ZCT  C23   C24  C25   119.03  3.000
 ZCT  HO12  O12  C24   110.35  3.000
 ZCT  C22   C23  C24   121.77  3.000
 ZCT  C22   C23  C28   119.07  3.000
 ZCT  C24   C23  C28   119.15  3.000
 ZCT  C21   C22  O11   118.57  3.000
 ZCT  O11   C22  C23   122.93  3.000
 ZCT  C21   C22  C23   118.50  3.000
 ZCT  C20   C21  C30   121.57  3.000
 ZCT  C30   C21  C22   121.88  3.000
 ZCT  C20   C21  C22   116.53  3.000
 ZCT  C31   C30  C21   121.35  3.000
 ZCT  C31   C30  C29   118.04  3.000
 ZCT  C21   C30  C29   120.56  3.000
 ZCT  H31   C31  O10   105.29  3.000
 ZCT  H31   C31  C32   107.96  3.000
 ZCT  O10   C31  C32   112.26  3.000
 ZCT  C32   C31  C30   112.50  3.000
 ZCT  H31   C31  C30   107.85  3.000
 ZCT  O10   C31  C30   110.59  3.000
 ZCT  H32B  C32  H32A  108.32  3.000
 ZCT  H32B  C32  H32   107.96  3.000
 ZCT  H32A  C32  H32   107.70  3.000
 ZCT  H32B  C32  C31   109.55  3.000
 ZCT  H32A  C32  C31   112.27  3.000
 ZCT  H32   C32  C31   110.91  3.000
 ZCT  C19   O10  C31   114.09  3.000
 ZCT  H20A  C20  H20   105.94  3.000
 ZCT  H20A  C20  C19   110.87  3.000
 ZCT  H20   C20  C19   109.68  3.000
 ZCT  H20A  C20  C21   108.64  3.000
 ZCT  H20   C20  C21   109.94  3.000
 ZCT  C19   C20  C21   111.61  3.000
 ZCT  H19   C19  C18   108.17  3.000
 ZCT  H19   C19  C20   108.56  3.000
 ZCT  C18   C19  C20   112.62  3.000
 ZCT  H19   C19  O10   110.28  3.000
 ZCT  C18   C19  O10   107.91  3.000
 ZCT  C20   C19  O10   109.28  3.000
 ZCT  H18A  C18  H18   105.95  3.000
 ZCT  H18A  C18  C17   110.47  3.000
 ZCT  H18   C18  C17   107.94  3.000
 ZCT  H18A  C18  C19   109.87  3.000
 ZCT  H18   C18  C19   107.75  3.000
 ZCT  C17   C18  C19   114.45  3.000
 ZCT  O8    C17  O9    126.83  3.000
 ZCT  O9    C17  C18   116.87  3.000
 ZCT  O8    C17  C18   116.27  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
 ZCT  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 ZCT  CONST_02  C10  C11  C12  C7      0.00   0.0  0
 ZCT  CONST_03  C11  C12  C7   C8      0.00   0.0  0
 ZCT  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 ZCT  CONST_05  C26  C10  C9   C8    180.00   0.0  0
 ZCT  CONST_06  C12  C7   C8   C9      0.00   0.0  0
 ZCT  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 ZCT  CONST_10  C26  C10  C11  C12   180.00   0.0  0
 ZCT  CONST_13  C28  C27  C26  C10   180.00   0.0  0
 ZCT  CONST_14  C24  C25  C26  C10   180.00   0.0  0
 ZCT  CONST_15  C23  C28  C27  C26     0.00   0.0  0
 ZCT  CONST_16  C23  C24  C25  C26     0.00   0.0  0
 ZCT  CONST_17  C24  C25  C26  C27     0.00   0.0  0
 ZCT  CONST_18  C24  C23  C28  C27     0.00   0.0  0
 ZCT  CONST_19  C25  C26  C27  C28     0.00   0.0  0
 ZCT  CONST_20  C25  C24  C23  C28     0.00   0.0  0
 ZCT  CONST_21  O5   C8   C7   C6      0.00   0.0  0
 ZCT  CONST_22  O6   C11  C12  C7    180.00   0.0  0
 ZCT  CONST_23  C12  C7   C8   O5    180.00   0.0  0
 ZCT  CONST_24  C10  C9   C8   O5    180.00   0.0  0
 ZCT  CONST_25  O6   C11  C10  C9    180.00   0.0  0
 ZCT  CONST_26  O6   C11  C12  C13     0.00   0.0  0
 ZCT  CONST_27  C26  C10  C11  O6      0.00   0.0  0
 ZCT  CONST_28  O13  C27  C26  C10     0.00   0.0  0
 ZCT  CONST_29  O12  C24  C25  C26   180.00   0.0  0
 ZCT  CONST_30  C25  C26  C27  O13   180.00   0.0  0
 ZCT  CONST_31  C29  C28  C27  O13     0.00   0.0  0
 ZCT  CONST_32  C23  C28  C27  O13   180.00   0.0  0
 ZCT  CONST_33  O12  C24  C23  C28   180.00   0.0  0
 ZCT  CONST_34  C22  C23  C24  O12     0.00   0.0  0
 ZCT  CONST_35  H9   C9   C8   C7    180.00   0.0  0
 ZCT  CONST_36  H25  C25  C26  C10     0.00   0.0  0
 ZCT  Var_01    C6   C5   C4   C3   -169.69  30.0  1
 ZCT  Var_02    C19  C20  C21  C22  -169.37  30.0  1
 ZCT  Var_03    C3   C2   C1   O1    164.51  30.0  3
 ZCT  Var_04    O8   C17  C18  C19  -148.46  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
 ZCT  chir_01  C3   C2   C4   O3   positiv
 ZCT  chir_02  C15  O3   C16  C14  positiv
 ZCT  chir_03  C31  C30  O10  C32  positiv
 ZCT  chir_04  C19  O10  C18  C20  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
 ZCT  plan-1  C15  0.020
 ZCT  plan-1  C4   0.020
 ZCT  plan-1  C5   0.020
 ZCT  plan-1  C6   0.020
 ZCT  plan-1  O4   0.020
 ZCT  plan-1  C7   0.020
 ZCT  plan-1  C8   0.020
 ZCT  plan-1  O5   0.020
 ZCT  plan-1  C9   0.020
 ZCT  plan-1  C14  0.020
 ZCT  plan-1  C13  0.020
 ZCT  plan-1  O7   0.020
 ZCT  plan-1  C12  0.020
 ZCT  plan-1  C11  0.020
 ZCT  plan-1  O6   0.020
 ZCT  plan-1  C10  0.020
 ZCT  plan-1  C26  0.020
 ZCT  plan-1  H9   0.020
 ZCT  plan-2  C10  0.020
 ZCT  plan-2  C26  0.020
 ZCT  plan-2  C27  0.020
 ZCT  plan-2  O13  0.020
 ZCT  plan-2  C28  0.020
 ZCT  plan-2  C29  0.020
 ZCT  plan-2  O14  0.020
 ZCT  plan-2  C25  0.020
 ZCT  plan-2  C24  0.020
 ZCT  plan-2  O12  0.020
 ZCT  plan-2  C23  0.020
 ZCT  plan-2  C22  0.020
 ZCT  plan-2  O11  0.020
 ZCT  plan-2  C21  0.020
 ZCT  plan-2  C30  0.020
 ZCT  plan-2  C31  0.020
 ZCT  plan-2  C20  0.020
 ZCT  plan-2  H25  0.020
 ZCT  plan-3  O1   0.020
 ZCT  plan-3  C1   0.020
 ZCT  plan-3  O2   0.020
 ZCT  plan-3  C2   0.020
 ZCT  plan-4  C18  0.020
 ZCT  plan-4  C17  0.020
 ZCT  plan-4  O9   0.020
 ZCT  plan-4  O8   0.020

