# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 19:03:39 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
#
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
 21L  21L  'methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate'  ligand  71  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_21L
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
 21L  C1    C  CR16  0  -0.272   0.8381   3.3239   2.1362
 21L  C2    C  CR16  0  -0.250   0.5115   2.1335   2.8146
 21L  C3    C  CR16  0  -0.313   1.7909   3.3112   1.1537
 21L  C4    C  CR16  0  -0.309   1.1316   0.9570   2.4896
 21L  C5    C  CR16  0  -0.412   3.4536   2.0983  -0.1990
 21L  C6    C  CR16  0  -0.364   3.7411  -0.2546   0.1195
 21L  C7    C  CR16  0  -0.522  -3.1283  -3.9148   0.4102
 21L  C8    C  CR66  0   0.141   2.4551   2.1122   0.8044
 21L  C9    C  CR66  0   0.076   2.1153   0.9078   1.4743
 21L  C10   C  CR6   0  -0.314  -1.1900  -2.6751   1.2278
 21L  C11   C  CR56  0  -0.082  -3.0817  -1.5329   0.1704
 21L  C12   C  CR6   0   0.152   4.1020   0.9442  -0.5412
 21L  C13   C  CR6   0   0.090   2.7798  -0.2951   1.0929
 21L  C14   C  CR56  0   0.475  -1.8400  -1.5517   0.7768
 21L  C15   C  CR6   0   0.396  -1.8864  -3.8863   1.0376
 21L  C16   C  CR6   0   0.347  -3.7443  -2.7339  -0.0260
 21L  C17   C  CR16  0  -0.536  -1.8739   1.7928  -0.1227
 21L  C18   C  CR6   0  -0.352  -3.8978   1.7593  -1.5954
 21L  C19   C  CR6   0   0.476  -2.8194   2.4241  -1.0074
 21L  C20   C  CR56  0   0.544  -2.1663   0.5563   0.2882
 21L  C21   C  CR6   0   0.507  -4.1669   0.3987  -1.2074
 21L  C22   C  C     0   0.519   0.1277  -2.5901   1.9286
 21L  C23   C  C     0   0.392  -4.7353   2.4458  -2.6074
 21L  C24   C  C     0   0.603   7.6930   0.8126  -1.9198
 21L  C25   C  C     0  -0.480  -3.4822  -0.0914   0.0496
 21L  C26   C  CH3   0  -0.763  -5.3236   1.6441  -3.7396
 21L  C27   C  CH3   0  -0.595  -4.4381   0.2936   1.2189
 21L  C28   C  CH3   0  -0.441  -1.8520  -6.2490   1.2806
 21L  C29   C  CH3   0  -0.426  10.0364   0.7266  -2.1442
 21L  C30   C  CH2   0  -0.511   5.1902   0.9255  -1.5766
 21L  C31   C  CH2   0  -0.383   2.3914  -1.6203   1.6939
 21L  C32   C  CH2   0  -0.578   6.5662   0.8466  -0.9222
 21L  N33   N  NH1   0  -0.605   1.0932  -2.0222   1.1896
 21L  O34   O  O     0  -0.463  -5.0029  -0.3357  -1.7292
 21L  O35   O  O     0  -0.477   0.2822  -2.9682   3.0790
 21L  O36   O  O     0  -0.406  -4.9384   3.6423  -2.5435
 21L  O37   O  O     0  -0.452   7.5595   0.8236  -3.1179
 21L  O38   O  O     0  -0.454  -1.3231  -0.2821   0.8996
 21L  O39   O  OH1   0  -0.637  -4.9383  -2.8109  -0.6120
 21L  O40   O  OH1   0  -0.554  -2.5629   3.6611  -1.3668
 21L  O41   O  O2    0  -0.457  -1.2458  -4.9807   1.4594
 21L  O42   O  O2    0  -0.455   8.8739   0.7666  -1.3164
 21L  H1    H  HCR6  0   0.259   0.3369   4.2471   2.3965
 21L  H2    H  HCR6  0   0.259  -0.2399   2.1483   3.5929
 21L  H3    H  HCR6  0   0.255   2.0527   4.2248   0.6335
 21L  H4    H  HCR6  0   0.243   0.8612   0.0577   3.0266
 21L  H5    H  HCR6  0   0.248   3.7007   3.0287  -0.6990
 21L  H6    H  HCR6  0   0.251   4.2354  -1.1762  -0.1703
 21L  H7    H  HCR6  0   0.294  -3.6423  -4.8495   0.2333
 21L  H17   H  HCR6  0   0.300  -0.9232   2.2664   0.0956
 21L  H26   H  HCH3  0   0.267  -6.2492   1.1624  -3.4219
 21L  H26A  H  HCH3  0   0.253  -5.5593   2.3175  -4.5624
 21L  H26B  H  HCH3  0   0.251  -4.6560   0.8607  -4.0933
 21L  H27   H  HCH3  0   0.266  -3.9952   0.0086   2.1721
 21L  H27A  H  HCH3  0   0.265  -4.6393   1.3641   1.2285
 21L  H27B  H  HCH3  0   0.264  -5.3799  -0.2423   1.1075
 21L  H28   H  HCH3  0   0.235  -2.0243  -6.4696   0.2248
 21L  H28A  H  HCH3  0   0.267  -1.1550  -6.9782   1.6843
 21L  H28B  H  HCH3  0   0.236  -2.7979  -6.3252   1.8213
 21L  H29   H  HCH3  0   0.251  10.8855   0.7012  -1.4677
 21L  H29A  H  HCH3  0   0.239  10.0492  -0.1648  -2.7711
 21L  H29B  H  HCH3  0   0.238  10.1066   1.6113  -2.7767
 21L  H30   H  HCH2  0   0.255   5.0517   0.0712  -2.2432
 21L  H30A  H  HCH2  0   0.257   5.1254   1.8217  -2.1956
 21L  H31   H  HCH2  0   0.272   3.1479  -2.3702   1.4501
 21L  H31A  H  HCH2  0   0.268   2.3397  -1.5691   2.7817
 21L  H32   H  HCH2  0   0.286   6.6431  -0.0416  -0.2875
 21L  H32A  H  HCH2  0   0.287   6.7176   1.6984  -0.2531
 21L  HN33  H  HNH1  0   0.407   0.9023  -1.8259   0.2197
 21L  HO39  H  HOH1  0   0.480  -5.1382  -1.9506  -1.0453
 21L  HO40  H  HOH1  0   0.496  -1.7612   3.9940  -0.9424

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
 21L  C1   C2    aromatic  1.409  0.020  1.409
 21L  C1   C3    aromatic  1.369  0.020  1.369
 21L  C2   C4    aromatic  1.369  0.020  1.369
 21L  C3   C8    aromatic  1.415  0.020  1.415
 21L  C4   C9    aromatic  1.415  0.020  1.415
 21L  C5   C8    aromatic  1.416  0.020  1.416
 21L  C5   C12   aromatic  1.367  0.020  1.367
 21L  C6   C12   aromatic  1.416  0.020  1.416
 21L  C6   C13   aromatic  1.369  0.020  1.369
 21L  C7   C15   aromatic  1.392  0.020  1.392
 21L  C7   C16   aromatic  1.402  0.020  1.402
 21L  C8   C9    aromatic  1.419  0.020  1.419
 21L  C9   C13   aromatic  1.426  0.020  1.426
 21L  C10  C14   aromatic  1.374  0.020  1.374
 21L  C10  C15   aromatic  1.410  0.020  1.410
 21L  C10  C22   single    1.495  0.020  1.495
 21L  C11  C14   aromatic  1.382  0.020  1.382
 21L  C11  C16   aromatic  1.386  0.020  1.386
 21L  C11  C25   single    1.501  0.020  1.501
 21L  C12  C30   single    1.502  0.020  1.502
 21L  C13  C31   single    1.506  0.020  1.506
 21L  C14  O38   single    1.376  0.020  1.376
 21L  C15  O41   single    1.336  0.020  1.336
 21L  C16  O39   single    1.332  0.020  1.332
 21L  C17  C19   single    1.441  0.020  1.441
 21L  C17  C20   double    1.335  0.020  1.335
 21L  C18  C19   double    1.397  0.020  1.397
 21L  C18  C21   single    1.440  0.020  1.440
 21L  C18  C23   single    1.482  0.020  1.482
 21L  C19  O40   single    1.313  0.020  1.313
 21L  C20  C25   single    1.486  0.020  1.486
 21L  C20  O38   single    1.337  0.020  1.337
 21L  C21  C25   single    1.513  0.020  1.513
 21L  C21  O34   double    1.229  0.020  1.229
 21L  C22  N33   single    1.342  0.020  1.342
 21L  C22  O35   double    1.221  0.020  1.221
 21L  C23  C26   single    1.507  0.020  1.507
 21L  C23  O36   double    1.215  0.020  1.215
 21L  C24  C32   single    1.505  0.020  1.505
 21L  C24  O37   double    1.206  0.020  1.206
 21L  C24  O42   single    1.327  0.020  1.327
 21L  C25  C27   single    1.559  0.020  1.559
 21L  C28  O41   single    1.417  0.020  1.417
 21L  C29  O42   single    1.428  0.020  1.428
 21L  C30  C32   single    1.526  0.020  1.526
 21L  C31  N33   single    1.450  0.020  1.450
 21L  C1   H1    single    0.930  0.020  1.080
 21L  C2   H2    single    0.930  0.020  1.080
 21L  C3   H3    single    0.930  0.020  1.080
 21L  C4   H4    single    0.930  0.020  1.080
 21L  C5   H5    single    0.930  0.020  1.080
 21L  C6   H6    single    0.930  0.020  1.080
 21L  C7   H7    single    0.930  0.020  1.080
 21L  C17  H17   single    0.930  0.020  1.080
 21L  C26  H26   single    0.970  0.020  1.090
 21L  C26  H26A  single    0.970  0.020  1.090
 21L  C26  H26B  single    0.970  0.020  1.090
 21L  C27  H27   single    0.970  0.020  1.090
 21L  C27  H27A  single    0.970  0.020  1.090
 21L  C27  H27B  single    0.970  0.020  1.090
 21L  C28  H28   single    0.970  0.020  1.090
 21L  C28  H28A  single    0.970  0.020  1.090
 21L  C28  H28B  single    0.970  0.020  1.090
 21L  C29  H29   single    0.970  0.020  1.090
 21L  C29  H29A  single    0.970  0.020  1.090
 21L  C29  H29B  single    0.970  0.020  1.090
 21L  C30  H30   single    0.970  0.020  1.090
 21L  C30  H30A  single    0.970  0.020  1.090
 21L  C31  H31   single    0.970  0.020  1.090
 21L  C31  H31A  single    0.970  0.020  1.090
 21L  C32  H32   single    0.970  0.020  1.090
 21L  C32  H32A  single    0.970  0.020  1.090
 21L  N33  HN33  single    0.860  0.020  1.020
 21L  O39  HO39  single    0.850  0.020  0.980
 21L  O40  HO40  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
 21L  H1    C1   C3    120.20  3.000
 21L  H1    C1   C2    119.85  3.000
 21L  C3    C1   C2    119.95  3.000
 21L  H2    C2   C4    119.81  3.000
 21L  H2    C2   C1    119.73  3.000
 21L  C4    C2   C1    120.46  3.000
 21L  H3    C3   C8    118.87  3.000
 21L  H3    C3   C1    120.34  3.000
 21L  C8    C3   C1    120.80  3.000
 21L  H4    C4   C9    120.09  3.000
 21L  H4    C4   C2    118.90  3.000
 21L  C9    C4   C2    121.01  3.000
 21L  H5    C5   C12   120.04  3.000
 21L  H5    C5   C8    118.62  3.000
 21L  C12   C5   C8    121.34  3.000
 21L  H6    C6   C13   119.00  3.000
 21L  H6    C6   C12   118.58  3.000
 21L  C13   C6   C12   122.41  3.000
 21L  H7    C7   C16   117.94  3.000
 21L  H7    C7   C15   121.04  3.000
 21L  C16   C7   C15   121.02  3.000
 21L  C9    C8   C5    119.67  3.000
 21L  C9    C8   C3    119.36  3.000
 21L  C5    C8   C3    120.97  3.000
 21L  C13   C9   C8    118.55  3.000
 21L  C13   C9   C4    123.04  3.000
 21L  C8    C9   C4    118.41  3.000
 21L  C22   C10  C15   123.19  3.000
 21L  C22   C10  C14   121.62  3.000
 21L  C15   C10  C14   115.12  3.000
 21L  C25   C11  C16   133.90  3.000
 21L  C25   C11  C14   106.75  3.000
 21L  C16   C11  C14   118.69  3.000
 21L  C30   C12  C6    119.72  3.000
 21L  C30   C12  C5    121.77  3.000
 21L  C6    C12  C5    118.50  3.000
 21L  C31   C13  C9    121.01  3.000
 21L  C31   C13  C6    119.41  3.000
 21L  C9    C13  C6    119.51  3.000
 21L  O38   C14  C11   111.35  3.000
 21L  O38   C14  C10   123.18  3.000
 21L  C11   C14  C10   125.46  3.000
 21L  O41   C15  C10   115.10  3.000
 21L  O41   C15  C7    123.59  3.000
 21L  C10   C15  C7    121.27  3.000
 21L  O39   C16  C11   122.75  3.000
 21L  O39   C16  C7    118.82  3.000
 21L  C11   C16  C7    118.42  3.000
 21L  H17   C17  C20   122.30  3.000
 21L  H17   C17  C19   120.51  3.000
 21L  C20   C17  C19   116.81  3.000
 21L  C23   C18  C21   121.06  3.000
 21L  C23   C18  C19   120.22  3.000
 21L  C21   C18  C19   118.72  3.000
 21L  O40   C19  C18   118.94  3.000
 21L  O40   C19  C17   116.91  3.000
 21L  C18   C19  C17   123.83  3.000
 21L  O38   C20  C25   111.02  3.000
 21L  O38   C20  C17   125.68  3.000
 21L  C25   C20  C17   123.23  3.000
 21L  O34   C21  C25   117.84  3.000
 21L  O34   C21  C18   125.26  3.000
 21L  C25   C21  C18   116.44  3.000
 21L  O35   C22  N33   123.98  3.000
 21L  O35   C22  C10   122.39  3.000
 21L  N33   C22  C10   113.59  3.000
 21L  O36   C23  C26   119.87  3.000
 21L  O36   C23  C18   120.96  3.000
 21L  C26   C23  C18   119.16  3.000
 21L  O42   C24  O37   123.41  3.000
 21L  O42   C24  C32   111.45  3.000
 21L  O37   C24  C32   125.14  3.000
 21L  C27   C25  C21   105.41  3.000
 21L  C27   C25  C20   108.36  3.000
 21L  C21   C25  C20   113.14  3.000
 21L  C27   C25  C11   109.91  3.000
 21L  C21   C25  C11   119.92  3.000
 21L  C20   C25  C11    99.75  3.000
 21L  H26B  C26  H26A  109.40  3.000
 21L  H26B  C26  H26   107.30  3.000
 21L  H26A  C26  H26   108.03  3.000
 21L  H26B  C26  C23   112.81  3.000
 21L  H26A  C26  C23   108.86  3.000
 21L  H26   C26  C23   110.33  3.000
 21L  H27B  C27  H27A  108.95  3.000
 21L  H27B  C27  H27   108.20  3.000
 21L  H27A  C27  H27   108.95  3.000
 21L  H27B  C27  C25   109.39  3.000
 21L  H27A  C27  C25   111.26  3.000
 21L  H27   C27  C25   110.03  3.000
 21L  H28B  C28  H28A  108.95  3.000
 21L  H28B  C28  H28   109.14  3.000
 21L  H28A  C28  H28   108.95  3.000
 21L  H28B  C28  O41   111.74  3.000
 21L  H28A  C28  O41   106.23  3.000
 21L  H28   C28  O41   111.73  3.000
 21L  H29B  C29  H29A  109.23  3.000
 21L  H29B  C29  H29   109.28  3.000
 21L  H29A  C29  H29   109.27  3.000
 21L  H29B  C29  O42   111.48  3.000
 21L  H29A  C29  O42   111.47  3.000
 21L  H29   C29  O42   106.03  3.000
 21L  H30A  C30  H30   106.78  3.000
 21L  H30A  C30  C32   109.83  3.000
 21L  H30   C30  C32   109.62  3.000
 21L  H30A  C30  C12   109.74  3.000
 21L  H30   C30  C12   109.78  3.000
 21L  C32   C30  C12   111.00  3.000
 21L  H31A  C31  H31   106.72  3.000
 21L  H31A  C31  N33   108.52  3.000
 21L  H31   C31  N33   110.62  3.000
 21L  H31A  C31  C13   111.66  3.000
 21L  H31   C31  C13   109.65  3.000
 21L  N33   C31  C13   109.64  3.000
 21L  H32A  C32  H32   105.52  3.000
 21L  H32A  C32  C30   110.31  3.000
 21L  H32   C32  C30   110.74  3.000
 21L  H32A  C32  C24   108.63  3.000
 21L  H32   C32  C24   108.26  3.000
 21L  C30   C32  C24   113.08  3.000
 21L  HN33  N33  C31   116.77  3.000
 21L  HN33  N33  C22   118.43  3.000
 21L  C31   N33  C22   124.76  3.000
 21L  C20   O38  C14   107.50  3.000
 21L  HO39  O39  C16   108.98  3.000
 21L  HO40  O40  C19   111.49  3.000
 21L  C28   O41  C15   119.22  3.000
 21L  C29   O42  C24   117.52  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
 21L  CONST_01  C9    C4   C2   C1      0.00   0.0  0
 21L  CONST_02  C5    C8   C3   C1    180.00   0.0  0
 21L  CONST_03  C9    C8   C3   C1      0.00   0.0  0
 21L  CONST_04  C8    C3   C1   C2      0.00   0.0  0
 21L  CONST_05  C8    C9   C4   C2      0.00   0.0  0
 21L  CONST_06  C13   C9   C4   C2    180.00   0.0  0
 21L  CONST_07  C4    C2   C1   C3      0.00   0.0  0
 21L  CONST_08  C12   C5   C8   C3    180.00   0.0  0
 21L  CONST_09  C4    C9   C8   C3      0.00   0.0  0
 21L  CONST_10  C13   C9   C8   C3    180.00   0.0  0
 21L  CONST_11  C5    C8   C9   C4    180.00   0.0  0
 21L  CONST_12  C6    C13  C9   C4    180.00   0.0  0
 21L  CONST_13  C13   C9   C8   C5      0.00   0.0  0
 21L  CONST_14  C13   C6   C12  C5      0.00   0.0  0
 21L  CONST_15  C8    C5   C12  C6      0.00   0.0  0
 21L  CONST_16  C8    C9   C13  C6      0.00   0.0  0
 21L  CONST_17  C14   C10  C15  C7      0.00   0.0  0
 21L  CONST_18  C14   C11  C16  C7      0.00   0.0  0
 21L  CONST_19  C12   C5   C8   C9      0.00   0.0  0
 21L  CONST_20  C12   C6   C13  C9      0.00   0.0  0
 21L  CONST_21  C16   C11  C14  C10     0.00   0.0  0
 21L  CONST_22  C16   C7   C15  C10     0.00   0.0  0
 21L  CONST_23  C15   C10  C14  C11     0.00   0.0  0
 21L  CONST_24  C15   C7   C16  C11     0.00   0.0  0
 21L  CONST_25  C31   C13  C9   C4      0.00   0.0  0
 21L  CONST_26  C22   C10  C15  C7    180.00   0.0  0
 21L  CONST_27  C30   C12  C5   C8    180.00   0.0  0
 21L  CONST_28  C31   C13  C9   C8    180.00   0.0  0
 21L  CONST_29  C22   C10  C14  C11   180.00   0.0  0
 21L  CONST_30  C31   C13  C6   C12   180.00   0.0  0
 21L  CONST_31  C30   C12  C6   C13   180.00   0.0  0
 21L  CONST_32  O41   C15  C10  C14   180.00   0.0  0
 21L  CONST_33  O39   C16  C11  C14   180.00   0.0  0
 21L  CONST_34  O39   C16  C7   C15   180.00   0.0  0
 21L  CONST_35  O41   C15  C7   C16   180.00   0.0  0
 21L  CONST_36  O38   C14  C10  C22     0.00   0.0  0
 21L  CONST_37  O39   C16  C11  C25     0.00   0.0  0
 21L  CONST_38  H4    C4   C2   C1    180.00   0.0  0
 21L  CONST_39  H3    C3   C1   C2    180.00   0.0  0
 21L  CONST_40  H2    C2   C1   C3    180.00   0.0  0
 21L  CONST_41  H5    C5   C8   C3      0.00   0.0  0
 21L  CONST_42  H1    C1   C2   C4    180.00   0.0  0
 21L  CONST_43  H6    C6   C12  C5    180.00   0.0  0
 21L  CONST_44  H7    C7   C15  C10   180.00   0.0  0
 21L  CONST_45  C31   N33  C22  C10   180.00   0.0  0
 21L  CONST_46  HN33  N33  C22  C10     0.00   0.0  0
 21L  CONST_47  O35   C22  N33  C31     0.00   0.0  0
 21L  Var_01    C17   C20  O38  C14  -161.24  30.0  1
 21L  Var_02    C21   C18  C19  C17     6.11  30.0  1
 21L  Var_03    C20   C17  C19  C18    -9.43  30.0  1
 21L  Var_04    C25   C21  C18  C19    14.84  30.0  1
 21L  Var_05    C32   C30  C12  C5    102.75  30.0  2
 21L  Var_06    N33   C31  C13  C6   -105.90  30.0  2
 21L  Var_07    N33   C22  C10  C14   -59.48  30.0  2
 21L  Var_08    C26   C23  C18  C19   146.03  30.0  2
 21L  Var_09    C24   C32  C30  C12   179.48  30.0  3
 21L  Var_10    C22   N33  C31  C13  -139.24  30.0  3
 21L  Var_11    H28   C28  O41  C15    60.77  30.0  3
 21L  Var_12    H26   C26  C23  C18    83.47  30.0  3
 21L  Var_13    C32   C24  O42  C29   179.84  30.0  1
 21L  Var_14    H29   C29  O42  C24   179.52  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
 21L  chir_01  C25  C20  C21  C11  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
 21L  plan-1  C1    0.020
 21L  plan-1  C2    0.020
 21L  plan-1  C3    0.020
 21L  plan-1  C4    0.020
 21L  plan-1  C5    0.020
 21L  plan-1  C6    0.020
 21L  plan-1  C8    0.020
 21L  plan-1  C9    0.020
 21L  plan-1  C12   0.020
 21L  plan-1  C13   0.020
 21L  plan-1  C30   0.020
 21L  plan-1  C31   0.020
 21L  plan-1  H1    0.020
 21L  plan-1  H2    0.020
 21L  plan-1  H3    0.020
 21L  plan-1  H4    0.020
 21L  plan-1  H5    0.020
 21L  plan-1  H6    0.020
 21L  plan-2  C24   0.020
 21L  plan-2  C32   0.020
 21L  plan-2  O37   0.020
 21L  plan-2  O42   0.020
 21L  plan-3  C7    0.020
 21L  plan-3  C10   0.020
 21L  plan-3  C11   0.020
 21L  plan-3  C14   0.020
 21L  plan-3  C15   0.020
 21L  plan-3  C16   0.020
 21L  plan-3  C22   0.020
 21L  plan-3  C25   0.020
 21L  plan-3  O38   0.020
 21L  plan-3  O39   0.020
 21L  plan-3  O41   0.020
 21L  plan-3  H7    0.020
 21L  plan-4  C10   0.020
 21L  plan-4  C22   0.020
 21L  plan-4  C31   0.020
 21L  plan-4  N33   0.020
 21L  plan-4  O35   0.020
 21L  plan-4  HN33  0.020
 21L  plan-5  C18   0.020
 21L  plan-5  C21   0.020
 21L  plan-5  C25   0.020
 21L  plan-5  O34   0.020
 21L  plan-6  C18   0.020
 21L  plan-6  C23   0.020
 21L  plan-6  C26   0.020
 21L  plan-6  O36   0.020

