# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 19:30:05 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (1S,2'S,3a'R,10a'S)-2,10'-dioxo-1',3,3a',4,10',10a'-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-2'-yl 2-amino-2-deoxy-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]3[C@H](c4cc5ccccc5cc4C3=O)[C@@]26C(=O)CCc7ccccc67
#
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
 DDI  DDI  '(1S,2'S,3a'R,10a'S)-2,10'-dioxo-1',3,3a',4,10',10a'-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-2'-yl 2-amino-2-deoxy-beta-D-glucopyranoside'  ligand  70  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DDI
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
 DDI  N     N  NH2   0  -0.799  -3.0768   2.2431   1.4272
 DDI  C27   C  CH1   0  -0.170  -3.7523   1.2112   0.6634
 DDI  C28   C  CH1   0   0.043  -4.7961   0.5220   1.5340
 DDI  O4    O  OH1   0  -0.672  -5.7849   1.4665   1.8623
 DDI  C29   C  CH1   0   0.003  -5.3908  -0.6940   0.8302
 DDI  O5    O  OH1   0  -0.675  -6.2599  -1.3180   1.7498
 DDI  C30   C  CH1   0  -0.021  -4.2580  -1.6263   0.3882
 DDI  C31   C  CH2   0  -0.160  -4.7522  -2.8186  -0.3999
 DDI  O6    O  OH1   0  -0.663  -3.6546  -3.6436  -0.7073
 DDI  O7    O  O2    0  -0.488  -3.3682  -0.9024  -0.4348
 DDI  C26   C  CH1   0   0.328  -2.7388   0.1587   0.2302
 DDI  O3    O  O2    0  -0.503  -1.8471   0.7393  -0.6471
 DDI  C25   C  CH1   0   0.121  -0.6678   0.0162  -0.8969
 DDI  C24   C  CH2   0  -0.472  -0.6678  -0.8727  -2.1344
 DDI  C12   C  CH1   0  -0.387   0.8223  -1.0623  -2.4156
 DDI  C11   C  CH1   0  -0.337   1.5874   0.1621  -1.8482
 DDI  C23   C  CR6   0   0.132   2.7201  -0.4256  -1.0579
 DDI  C22   C  CR16  0  -0.357   3.7670   0.2186  -0.4638
 DDI  C21   C  CR66  0   0.139   4.7143  -0.5284   0.2730
 DDI  C20   C  CR16  0  -0.312   5.8068   0.0999   0.9175
 DDI  C19   C  CR16  0  -0.249   6.7103  -0.6325   1.6361
 DDI  C18   C  CR16  0  -0.257   6.5713  -2.0338   1.7497
 DDI  C17   C  CR16  0  -0.303   5.5291  -2.6725   1.1400
 DDI  C16   C  CR66  0   0.111   4.5740  -1.9435   0.3886
 DDI  C15   C  CR16  0  -0.344   3.4942  -2.5843  -0.2508
 DDI  C14   C  CR6   0  -0.022   2.6017  -1.8246  -0.9610
 DDI  C13   C  C     0   0.367   1.4226  -2.2736  -1.7146
 DDI  O2    O  O     0  -0.388   0.9970  -3.4041  -1.7795
 DDI  C9    C  CR6   0  -0.320   0.5127   0.9981  -1.0421
 DDI  C10   C  CR66  0   0.194   0.9403   1.5163   0.3245
 DDI  C1    C  CR16  0  -0.281   1.2641   0.6068   1.3360
 DDI  C2    C  CR16  0  -0.254   1.6025   1.0227   2.6103
 DDI  C3    C  CR16  0  -0.256   1.6283   2.3786   2.9083
 DDI  C4    C  CR16  0  -0.301   1.3153   3.2918   1.9191
 DDI  C5    C  CR66  0   0.042   0.9700   2.8785   0.6323
 DDI  C6    C  C     0  -0.528   0.6372   3.9173  -0.3997
 DDI  C7    C  C     0  -0.566   0.9398   3.4035  -1.7997
 DDI  C8    C  CR6   0   0.443   0.1705   2.1341  -2.0088
 DDI  O1    O  O     0  -0.381  -0.6249   2.0061  -2.9085
 DDI  HN1   H  HNH2  0   0.347  -2.3736   2.6854   0.8498
 DDI  HN2   H  HNH2  0   0.351  -3.7370   2.9702   1.6697
 DDI  H27   H  HCH1  0   0.221  -4.2527   1.5841  -0.2457
 DDI  H28   H  HCH1  0   0.201  -4.2827   0.1645   2.4429
 DDI  HO4   H  HOH1  0   0.451  -6.4229   1.0382   2.4425
 DDI  H29   H  HCH1  0   0.222  -5.9359  -0.3538  -0.0625
 DDI  HO5   H  HOH1  0   0.462  -6.9538  -1.7765   1.2684
 DDI  H30   H  HCH1  0   0.219  -3.7350  -1.9871   1.2900
 DDI  H31A  H  HCH2  0   0.203  -5.4974  -3.3487   0.2052
 DDI  H31B  H  HCH2  0   0.198  -5.2637  -2.4624  -1.3052
 DDI  HO6   H  HOH1  0   0.456  -3.9856  -4.4182  -1.1703
 DDI  H26   H  HCH1  0   0.183  -2.2143  -0.2223   1.1279
 DDI  H25   H  HCH1  0   0.239  -0.4597  -0.6323  -0.0361
 DDI  H24A  H  HCH2  0   0.257  -1.1766  -1.8196  -1.9501
 DDI  H24B  H  HCH2  0   0.260  -1.1639  -0.3874  -2.9709
 DDI  H12   H  HCH1  0   0.318   1.0138  -1.1874  -3.4851
 DDI  H11   H  HCH1  0   0.306   2.0030   0.7771  -2.6503
 DDI  H22   H  HCR6  0   0.251   3.8763   1.2949  -0.5292
 DDI  H20   H  HCR6  0   0.259   5.9186   1.1740   0.8325
 DDI  H19   H  HCR6  0   0.265   7.5409  -0.1386   2.1230
 DDI  H18   H  HCR6  0   0.264   7.2956  -2.5981   2.3219
 DDI  H17   H  HCR6  0   0.261   5.4182  -3.7466   1.2248
 DDI  H15   H  HCR6  0   0.264   3.3836  -3.6603  -0.1818
 DDI  H1    H  HCR6  0   0.254   1.2597  -0.4571   1.1380
 DDI  H2    H  HCR6  0   0.251   1.8501   0.2888   3.3659
 DDI  H3    H  HCR6  0   0.253   1.8969   2.7187   3.9001
 DDI  H4    H  HCR6  0   0.247   1.3397   4.3530   2.1383
 DDI  H6A   H  H     0   0.270   1.2027   4.8302  -0.2081
 DDI  H6B   H  H     0   0.262  -0.4199   4.1953  -0.3307
 DDI  H7A   H  H     0   0.274   2.0124   3.1980  -1.8855
 DDI  H7B   H  H     0   0.274   0.6731   4.1311  -2.5656

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
 DDI  N    C27   single    1.451  0.020  1.451
 DDI  N    HN1   single    0.890  0.020  1.040
 DDI  N    HN2   single    0.890  0.020  1.040
 DDI  C27  C28   single    1.524  0.020  1.524
 DDI  C27  C26   single    1.524  0.020  1.524
 DDI  C27  H27   single    0.970  0.020  1.090
 DDI  C28  O4    single    1.406  0.020  1.406
 DDI  C28  C29   single    1.526  0.020  1.526
 DDI  C28  H28   single    0.970  0.020  1.090
 DDI  O4   HO4   single    0.850  0.020  0.980
 DDI  C29  O5    single    1.411  0.020  1.411
 DDI  C29  C30   single    1.532  0.020  1.532
 DDI  C29  H29   single    0.970  0.020  1.090
 DDI  O5   HO5   single    0.850  0.020  0.980
 DDI  C30  C31   single    1.512  0.020  1.512
 DDI  C30  O7    single    1.412  0.020  1.412
 DDI  C30  H30   single    0.970  0.020  1.090
 DDI  C31  O6    single    1.407  0.020  1.407
 DDI  C31  H31A  single    0.970  0.020  1.090
 DDI  C31  H31B  single    0.970  0.020  1.090
 DDI  O6   HO6   single    0.850  0.020  0.980
 DDI  O7   C26   single    1.402  0.020  1.402
 DDI  C26  O3    single    1.379  0.020  1.379
 DDI  C26  H26   single    0.970  0.020  1.090
 DDI  O3   C25   single    1.406  0.020  1.406
 DDI  C25  C24   single    1.524  0.020  1.524
 DDI  C25  C9    single    1.542  0.020  1.542
 DDI  C25  H25   single    0.970  0.020  1.090
 DDI  C24  C12   single    1.528  0.020  1.528
 DDI  C24  H24A  single    0.970  0.020  1.090
 DDI  C24  H24B  single    0.970  0.020  1.090
 DDI  C12  C11   single    1.551  0.020  1.551
 DDI  C12  C13   single    1.523  0.020  1.523
 DDI  C12  H12   single    0.970  0.020  1.090
 DDI  C11  C23   single    1.501  0.020  1.501
 DDI  C11  C9    single    1.582  0.020  1.582
 DDI  C11  H11   single    0.970  0.020  1.090
 DDI  C23  C22   aromatic  1.365  0.020  1.365
 DDI  C23  C14   aromatic  1.407  0.020  1.407
 DDI  C22  C21   aromatic  1.414  0.020  1.414
 DDI  C22  H22   single    0.930  0.020  1.080
 DDI  C21  C20   aromatic  1.416  0.020  1.416
 DDI  C21  C16   aromatic  1.427  0.020  1.427
 DDI  C20  C19   aromatic  1.367  0.020  1.367
 DDI  C20  H20   single    0.930  0.020  1.080
 DDI  C19  C18   aromatic  1.413  0.020  1.413
 DDI  C19  H19   single    0.930  0.020  1.080
 DDI  C18  C17   aromatic  1.366  0.020  1.366
 DDI  C18  H18   single    0.930  0.020  1.080
 DDI  C17  C16   aromatic  1.417  0.020  1.417
 DDI  C17  H17   single    0.930  0.020  1.080
 DDI  C16  C15   aromatic  1.409  0.020  1.409
 DDI  C15  C14   aromatic  1.370  0.020  1.370
 DDI  C15  H15   single    0.930  0.020  1.080
 DDI  C14  C13   single    1.470  0.020  1.470
 DDI  C13  O2    double    1.210  0.020  1.210
 DDI  C9   C10   single    1.523  0.020  1.523
 DDI  C9   C8    single    1.530  0.020  1.530
 DDI  C10  C1    aromatic  1.398  0.020  1.398
 DDI  C10  C5    aromatic  1.397  0.020  1.397
 DDI  C1   C2    aromatic  1.383  0.020  1.383
 DDI  C1   H1    single    0.930  0.020  1.080
 DDI  C2   C3    aromatic  1.388  0.020  1.388
 DDI  C2   H2    single    0.930  0.020  1.080
 DDI  C3   C4    aromatic  1.382  0.020  1.382
 DDI  C3   H3    single    0.930  0.020  1.080
 DDI  C4   C5    aromatic  1.395  0.020  1.395
 DDI  C4   H4    single    0.930  0.020  1.080
 DDI  C5   C6    single    1.502  0.020  1.502
 DDI  C6   C7    single    1.522  0.020  1.522
 DDI  C6   H6A   single    0.970  0.020  1.090
 DDI  C6   H6B   single    0.970  0.020  1.090
 DDI  C7   C8    single    1.499  0.020  1.499
 DDI  C7   H7A   single    0.970  0.020  1.090
 DDI  C7   H7B   single    0.970  0.020  1.090
 DDI  C8   O1    double    1.208  0.020  1.208

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
 DDI  HN2   N    HN1   106.04  3.000
 DDI  HN2   N    C27   109.49  3.000
 DDI  HN1   N    C27   109.52  3.000
 DDI  H27   C27  C26   107.51  3.000
 DDI  H27   C27  C28   108.24  3.000
 DDI  C26   C27  C28   107.79  3.000
 DDI  H27   C27  N     113.88  3.000
 DDI  C26   C27  N     109.35  3.000
 DDI  C28   C27  N     109.87  3.000
 DDI  H28   C28  C29   107.65  3.000
 DDI  H28   C28  O4    110.64  3.000
 DDI  C29   C28  O4    111.65  3.000
 DDI  H28   C28  C27   107.36  3.000
 DDI  C29   C28  C27   111.34  3.000
 DDI  O4    C28  C27   108.13  3.000
 DDI  HO4   O4   C28   107.93  3.000
 DDI  H29   C29  C30   108.69  3.000
 DDI  H29   C29  O5    111.13  3.000
 DDI  C30   C29  O5    111.99  3.000
 DDI  H29   C29  C28   108.72  3.000
 DDI  C30   C29  C28   109.26  3.000
 DDI  O5    C29  C28   106.97  3.000
 DDI  HO5   O5   C29   109.23  3.000
 DDI  H30   C30  O7    110.21  3.000
 DDI  H30   C30  C31   108.85  3.000
 DDI  O7    C30  C31   107.85  3.000
 DDI  H30   C30  C29   108.28  3.000
 DDI  O7    C30  C29   108.79  3.000
 DDI  C31   C30  C29   112.85  3.000
 DDI  H31B  C31  H31A  107.16  3.000
 DDI  H31B  C31  O6    111.90  3.000
 DDI  H31A  C31  O6    111.54  3.000
 DDI  H31B  C31  C30   109.02  3.000
 DDI  H31A  C31  C30   108.40  3.000
 DDI  O6    C31  C30   108.73  3.000
 DDI  HO6   O6   C31   108.01  3.000
 DDI  C26   O7   C30   113.25  3.000
 DDI  H26   C26  O3    110.75  3.000
 DDI  H26   C26  O7    109.69  3.000
 DDI  O3    C26  O7    107.90  3.000
 DDI  H26   C26  C27   108.79  3.000
 DDI  O3    C26  C27   108.67  3.000
 DDI  O7    C26  C27   111.05  3.000
 DDI  C25   O3   C26   116.04  3.000
 DDI  H25   C25  C9    107.75  3.000
 DDI  H25   C25  C24   106.99  3.000
 DDI  C9    C25  C24   107.15  3.000
 DDI  H25   C25  O3    108.88  3.000
 DDI  C9    C25  O3    109.35  3.000
 DDI  C24   C25  O3    116.39  3.000
 DDI  H24B  C24  H24A  107.75  3.000
 DDI  H24B  C24  C12   111.03  3.000
 DDI  H24A  C24  C12   112.23  3.000
 DDI  H24B  C24  C25   111.37  3.000
 DDI  H24A  C24  C25   111.67  3.000
 DDI  C12   C24  C25   102.82  3.000
 DDI  H12   C12  C13   106.86  3.000
 DDI  H12   C12  C11   111.20  3.000
 DDI  C13   C12  C11   105.37  3.000
 DDI  H12   C12  C24   111.40  3.000
 DDI  C13   C12  C24   113.47  3.000
 DDI  C11   C12  C24   108.40  3.000
 DDI  H11   C11  C9    109.56  3.000
 DDI  H11   C11  C23   108.65  3.000
 DDI  C9    C11  C23   116.82  3.000
 DDI  H11   C11  C12   111.30  3.000
 DDI  C9    C11  C12   105.57  3.000
 DDI  C23   C11  C12   104.82  3.000
 DDI  C14   C23  C22   120.24  3.000
 DDI  C14   C23  C11   111.22  3.000
 DDI  C22   C23  C11   128.54  3.000
 DDI  H22   C22  C21   119.25  3.000
 DDI  H22   C22  C23   121.31  3.000
 DDI  C21   C22  C23   119.43  3.000
 DDI  C16   C21  C20   118.64  3.000
 DDI  C16   C21  C22   120.03  3.000
 DDI  C20   C21  C22   121.33  3.000
 DDI  H20   C20  C19   120.28  3.000
 DDI  H20   C20  C21   118.96  3.000
 DDI  C19   C20  C21   120.77  3.000
 DDI  H19   C19  C18   119.48  3.000
 DDI  H19   C19  C20   119.95  3.000
 DDI  C18   C19  C20   120.57  3.000
 DDI  H18   C18  C17   120.20  3.000
 DDI  H18   C18  C19   119.61  3.000
 DDI  C17   C18  C19   120.19  3.000
 DDI  H17   C17  C16   118.86  3.000
 DDI  H17   C17  C18   120.45  3.000
 DDI  C16   C17  C18   120.69  3.000
 DDI  C15   C16  C17   121.55  3.000
 DDI  C15   C16  C21   119.31  3.000
 DDI  C17   C16  C21   119.14  3.000
 DDI  H15   C15  C14   121.12  3.000
 DDI  H15   C15  C16   120.05  3.000
 DDI  C14   C15  C16   118.83  3.000
 DDI  C13   C14  C15   128.24  3.000
 DDI  C13   C14  C23   109.63  3.000
 DDI  C15   C14  C23   122.14  3.000
 DDI  O2    C13  C14   126.53  3.000
 DDI  O2    C13  C12   125.45  3.000
 DDI  C14   C13  C12   108.02  3.000
 DDI  C8    C9   C10   112.15  3.000
 DDI  C8    C9   C11   102.84  3.000
 DDI  C10   C9   C11   116.50  3.000
 DDI  C8    C9   C25   111.16  3.000
 DDI  C10   C9   C25   110.31  3.000
 DDI  C11   C9   C25   103.38  3.000
 DDI  C5    C10  C1    118.04  3.000
 DDI  C5    C10  C9    122.38  3.000
 DDI  C1    C10  C9    119.53  3.000
 DDI  H1    C1   C2    117.74  3.000
 DDI  H1    C1   C10   120.41  3.000
 DDI  C2    C1   C10   121.85  3.000
 DDI  H2    C2   C3    120.54  3.000
 DDI  H2    C2   C1    119.71  3.000
 DDI  C3    C2   C1    119.75  3.000
 DDI  H3    C3   C4    120.29  3.000
 DDI  H3    C3   C2    120.55  3.000
 DDI  C4    C3   C2    119.16  3.000
 DDI  H4    C4   C5    118.83  3.000
 DDI  H4    C4   C3    119.80  3.000
 DDI  C5    C4   C3    121.37  3.000
 DDI  C6    C5   C4    118.94  3.000
 DDI  C6    C5   C10   121.23  3.000
 DDI  C4    C5   C10   119.83  3.000
 DDI  H6B   C6   H6A   106.07  3.000
 DDI  H6B   C6   C7    109.61  3.000
 DDI  H6A   C6   C7    109.95  3.000
 DDI  H6B   C6   C5    110.25  3.000
 DDI  H6A   C6   C5    110.08  3.000
 DDI  C7    C6   C5    110.77  3.000
 DDI  H7B   C7   H7A   108.05  3.000
 DDI  H7B   C7   C8    110.00  3.000
 DDI  H7A   C7   C8    109.44  3.000
 DDI  H7B   C7   C6    111.87  3.000
 DDI  H7A   C7   C6    109.27  3.000
 DDI  C8    C7   C6    108.19  3.000
 DDI  O1    C8   C7    122.11  3.000
 DDI  O1    C8   C9    122.63  3.000
 DDI  C7    C8   C9    115.20  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
 DDI  CONST_01  C20  C21  C22  C23  180.00   0.0  0
 DDI  CONST_02  C16  C21  C22  C23    0.00   0.0  0
 DDI  CONST_03  C16  C15  C14  C23    0.00   0.0  0
 DDI  CONST_04  C15  C14  C23  C22    0.00   0.0  0
 DDI  CONST_05  C19  C20  C21  C22  180.00   0.0  0
 DDI  CONST_06  C17  C16  C21  C22  180.00   0.0  0
 DDI  CONST_07  C15  C16  C21  C22    0.00   0.0  0
 DDI  CONST_08  C14  C23  C22  C21    0.00   0.0  0
 DDI  CONST_09  C18  C19  C20  C21    0.00   0.0  0
 DDI  CONST_10  C18  C17  C16  C21    0.00   0.0  0
 DDI  CONST_11  C14  C15  C16  C21    0.00   0.0  0
 DDI  CONST_12  C17  C16  C21  C20    0.00   0.0  0
 DDI  CONST_13  C15  C16  C21  C20  180.00   0.0  0
 DDI  CONST_14  C17  C18  C19  C20    0.00   0.0  0
 DDI  CONST_15  C16  C21  C20  C19    0.00   0.0  0
 DDI  CONST_16  C16  C17  C18  C19    0.00   0.0  0
 DDI  CONST_17  C15  C16  C17  C18  180.00   0.0  0
 DDI  CONST_18  C14  C15  C16  C17  180.00   0.0  0
 DDI  CONST_19  C3   C2   C1   C10    0.00   0.0  0
 DDI  CONST_20  C3   C4   C5   C10    0.00   0.0  0
 DDI  CONST_21  C4   C5   C10  C1     0.00   0.0  0
 DDI  CONST_22  C4   C3   C2   C1     0.00   0.0  0
 DDI  CONST_23  C5   C10  C1   C2     0.00   0.0  0
 DDI  CONST_24  C5   C4   C3   C2     0.00   0.0  0
 DDI  CONST_25  H22  C22  C23  C11    0.00   0.0  0
 DDI  CONST_26  H15  C15  C14  C23  180.00   0.0  0
 DDI  CONST_27  H20  C20  C21  C22    0.00   0.0  0
 DDI  CONST_28  H19  C19  C20  C21  180.00   0.0  0
 DDI  CONST_29  H17  C17  C16  C21  180.00   0.0  0
 DDI  CONST_30  H18  C18  C19  C20  180.00   0.0  0
 DDI  CONST_31  H1   C1   C10  C9     0.00   0.0  0
 DDI  CONST_32  H2   C2   C1   C10  180.00   0.0  0
 DDI  CONST_33  H4   C4   C5   C10  180.00   0.0  0
 DDI  CONST_34  H3   C3   C2   C1   180.00   0.0  0
 DDI  Var_01    C23  C14  C13  C12    4.34  30.0  1
 DDI  Var_02    C6   C7   C8   C9   -60.83  30.0  1
 DDI  Var_03    C7   C6   C5   C10  -27.11  30.0  1
 DDI  Var_04    C8   C7   C6   C5    56.75  30.0  1

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
 DDI  chir_01  C27  N    C28  C26  positiv
 DDI  chir_02  C28  O4   C27  C29  positiv
 DDI  chir_03  C29  O5   C30  C28  positiv
 DDI  chir_04  C30  O7   C29  C31  negativ
 DDI  chir_05  C26  O7   O3   C27  negativ
 DDI  chir_06  C25  O3   C24  C9   negativ
 DDI  chir_07  C12  C24  C11  C13  negativ
 DDI  chir_08  C11  C12  C23  C9   positiv
 DDI  chir_09  C9   C10  C11  C25  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
 DDI  plan-1  C9   0.020
 DDI  plan-1  C10  0.020
 DDI  plan-1  C1   0.020
 DDI  plan-1  C2   0.020
 DDI  plan-1  C3   0.020
 DDI  plan-1  C4   0.020
 DDI  plan-1  C5   0.020
 DDI  plan-1  C6   0.020
 DDI  plan-1  H1   0.020
 DDI  plan-1  H2   0.020
 DDI  plan-1  H3   0.020
 DDI  plan-1  H4   0.020
 DDI  plan-2  C11  0.020
 DDI  plan-2  C23  0.020
 DDI  plan-2  C22  0.020
 DDI  plan-2  C21  0.020
 DDI  plan-2  C20  0.020
 DDI  plan-2  C19  0.020
 DDI  plan-2  C18  0.020
 DDI  plan-2  C17  0.020
 DDI  plan-2  C16  0.020
 DDI  plan-2  C15  0.020
 DDI  plan-2  C14  0.020
 DDI  plan-2  C13  0.020
 DDI  plan-2  H22  0.020
 DDI  plan-2  H20  0.020
 DDI  plan-2  H19  0.020
 DDI  plan-2  H18  0.020
 DDI  plan-2  H17  0.020
 DDI  plan-2  H15  0.020
 DDI  plan-3  C12  0.020
 DDI  plan-3  C14  0.020
 DDI  plan-3  C13  0.020
 DDI  plan-3  O2   0.020
 DDI  plan-4  C9   0.020
 DDI  plan-4  C7   0.020
 DDI  plan-4  C8   0.020
 DDI  plan-4  O1   0.020

