# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 19:20:17 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(ncc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)c6ccccc6
#
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
 DAY  DAY  1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone  ligand  72  36  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DAY
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
 DAY  C1    C  CH2   0  -0.514  -1.4430   1.9007  -0.2570
 DAY  O1    O  OH1   0  -0.662   1.5310   2.2977   1.2506
 DAY  C2    C  CR5   0  -0.148  -2.9298   1.9250  -0.2260
 DAY  C3    C  CR5   0   0.481  -3.6314   0.7430  -0.2306
 DAY  C4    C  C1    0  -0.409  -2.9955  -0.5422  -0.1262
 DAY  C5    C  C     0   0.145  -1.6820  -0.5957   0.1835
 DAY  C6    C  C     0   0.110  -1.0194  -1.8837   0.3908
 DAY  C7    C  C1    0  -0.245   0.2819  -1.9414   0.7112
 DAY  C8    C  CH1   0  -0.293   1.2022  -0.7675   0.7789
 DAY  C9    C  CH1   0  -0.227   0.5761   0.4279   0.0520
 DAY  C10   C  CT    0  -0.178  -0.8847   0.6751   0.4980
 DAY  C11   C  CH1   0   0.051   1.4905   1.6570  -0.0077
 DAY  C12   C  CH2   0  -0.469   2.8903   1.2945  -0.5353
 DAY  C13   C  CT    0  -0.066   3.5198   0.0972   0.1754
 DAY  C14   C  CH1   0  -0.189   2.5358  -1.0816   0.1066
 DAY  C15   C  CH2   0  -0.444   3.3569  -2.2822   0.5679
 DAY  C16   C  CH1   0  -0.232   4.8086  -1.9624   0.1322
 DAY  C17   C  CT    0   0.138   4.7522  -0.5595  -0.5324
 DAY  C18   C  CH3   0  -0.690   3.8975   0.4533   1.6197
 DAY  C19   C  CH3   0  -0.641  -1.0444   0.9009   2.0115
 DAY  C20   C  C     0   0.352   6.0401   0.2414  -0.3397
 DAY  C21   C  CH2   0  -0.243   6.3329   1.3046  -1.3763
 DAY  N1    N  NR5   0  -0.490  -4.9495   1.0696  -0.2631
 DAY  O2    O  OH1   0  -0.672   4.4629  -0.6244  -1.9112
 DAY  O3    O  O     0  -0.387   6.7923   0.0572   0.5864
 DAY  O4    O  OH1   0  -0.660   7.3969   2.0928  -0.9289
 DAY  C22   C  CR15  0  -0.121  -3.9158   2.9195  -0.2442
 DAY  N2    N  N     0  -0.283  -5.1301   2.3959  -0.2622
 DAY  C23   C  CR16  0  -0.280  -7.1358   0.4617   0.5774
 DAY  C24   C  CR6   0   0.331  -6.0644   0.2067  -0.2714
 DAY  C25   C  CR16  0  -0.253  -8.2352  -0.3829   0.5628
 DAY  C26   C  CR16  0  -0.254  -8.2640  -1.4854  -0.2825
 DAY  C27   C  CR16  0  -0.306  -6.0934  -0.8831  -1.1335
 DAY  C29   C  CR16  0  -0.255  -7.1906  -1.7328  -1.1268
 DAY  C28   C  CH3   0  -0.758  -1.8291  -3.1443   0.2776
 DAY  C30   C  CH3   0  -0.714   5.4398  -3.0380  -0.7408
 DAY  H1    H  HCH2  0   0.245  -1.1097   1.8673  -1.3022
 DAY  HO1   H  HOH1  0   0.448   2.1521   3.0307   1.1906
 DAY  H4    H  H     0   0.264  -3.5760  -1.4450  -0.2541
 DAY  H1A   H  HCH2  0   0.256  -1.0229   2.8119   0.1725
 DAY  H7    H  H     0   0.246   0.7146  -2.9136   0.9277
 DAY  H8    H  HCH1  0   0.249   1.3773  -0.5325   1.8372
 DAY  H9    H  HCH1  0   0.234   0.4972   0.1147  -0.9996
 DAY  H11   H  HCH1  0   0.225   1.0599   2.3437  -0.7489
 DAY  H12   H  HCH2  0   0.244   2.7862   1.0774  -1.6007
 DAY  H12A  H  HCH2  0   0.235   3.5255   2.1858  -0.4673
 DAY  H14   H  HCH1  0   0.236   2.3023  -1.2401  -0.9526
 DAY  H15   H  HCH2  0   0.232   3.2990  -2.4128   1.6516
 DAY  H15A  H  HCH2  0   0.237   3.0046  -3.2132   0.1203
 DAY  H16   H  HCH1  0   0.251   5.4311  -1.8767   1.0231
 DAY  H18   H  HCH3  0   0.256   3.0203   0.6897   2.2134
 DAY  H18A  H  HCH3  0   0.238   4.4300  -0.3485   2.1285
 DAY  H18B  H  HCH3  0   0.231   4.5383   1.3360   1.6463
 DAY  H19   H  HCH3  0   0.230  -0.6733   0.0548   2.5902
 DAY  H19A  H  HCH3  0   0.243  -0.5113   1.7910   2.3348
 DAY  H19B  H  HCH3  0   0.229  -2.0992   1.0286   2.2614
 DAY  H21   H  HCH2  0   0.239   6.5564   0.8007  -2.3270
 DAY  H21A  H  HCH2  0   0.239   5.4181   1.8864  -1.5545
 DAY  HO2   H  HOH1  0   0.460   5.0421  -1.2686  -2.3319
 DAY  HO4   H  HOH1  0   0.461   7.5885   2.7390  -1.6144
 DAY  H22   H  HCR5  0   0.261  -3.7912   3.9926  -0.2506
 DAY  H25   H  HCR6  0   0.265  -9.0687  -0.1830   1.2232
 DAY  H26   H  HCR6  0   0.263  -9.1216  -2.1448  -0.2867
 DAY  H27   H  HCR6  0   0.281  -5.2796  -1.0583  -1.8253
 DAY  H29   H  HCR6  0   0.266  -7.2097  -2.5812  -1.7977
 DAY  H28   H  HCH3  0   0.239  -2.2407  -3.2669  -0.7268
 DAY  H28A  H  HCH3  0   0.252  -1.2162  -4.0193   0.4883
 DAY  H28B  H  HCH3  0   0.238  -2.6736  -3.1505   0.9701
 DAY  H30   H  HCH3  0   0.225   4.8435  -3.2702  -1.6259
 DAY  H30A  H  HCH3  0   0.237   6.4467  -2.7649  -1.0657
 DAY  H30B  H  HCH3  0   0.251   5.5290  -3.9661  -0.1760
 DAY  H23   H  HCR6  0   0.271  -7.1044   1.3126   1.2444

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
 DAY  C10  C1    single    1.544  0.020  1.544
 DAY  C2   C1    single    1.487  0.020  1.487
 DAY  C1   H1    single    0.970  0.020  1.090
 DAY  O1   C11   single    1.413  0.020  1.413
 DAY  O1   HO1   single    0.850  0.020  0.980
 DAY  C3   C2    aromatic  1.375  0.020  1.375
 DAY  C2   C22   aromatic  1.401  0.020  1.401
 DAY  C4   C3    single    1.438  0.020  1.438
 DAY  N1   C3    aromatic  1.358  0.020  1.358
 DAY  C4   C5    double    1.351  0.020  1.351
 DAY  C4   H4    single    0.930  0.020  1.080
 DAY  C6   C5    single    1.463  0.020  1.463
 DAY  C5   C10   single    1.533  0.020  1.533
 DAY  C1   H1A   single    0.970  0.020  1.090
 DAY  C28  C6    single    1.503  0.020  1.503
 DAY  C6   C7    double    1.341  0.020  1.341
 DAY  C7   C8    single    1.493  0.020  1.493
 DAY  C7   H7    single    0.930  0.020  1.080
 DAY  C8   C14   single    1.526  0.020  1.526
 DAY  C8   C9    single    1.533  0.020  1.533
 DAY  C8   H8    single    0.970  0.020  1.090
 DAY  C10  C9    single    1.547  0.020  1.547
 DAY  C9   C11   single    1.533  0.020  1.533
 DAY  C9   H9    single    0.970  0.020  1.090
 DAY  C19  C10   single    1.539  0.020  1.539
 DAY  C11  C12   single    1.539  0.020  1.539
 DAY  C11  H11   single    0.970  0.020  1.090
 DAY  C13  C12   single    1.528  0.020  1.528
 DAY  C12  H12   single    0.970  0.020  1.090
 DAY  C12  H12A  single    0.970  0.020  1.090
 DAY  C14  C13   single    1.537  0.020  1.537
 DAY  C18  C13   single    1.535  0.020  1.535
 DAY  C13  C17   single    1.566  0.020  1.566
 DAY  C15  C14   single    1.526  0.020  1.526
 DAY  C14  H14   single    0.970  0.020  1.090
 DAY  C15  C16   single    1.549  0.020  1.549
 DAY  C15  H15   single    0.970  0.020  1.090
 DAY  C15  H15A  single    0.970  0.020  1.090
 DAY  C30  C16   single    1.522  0.020  1.522
 DAY  C16  C17   single    1.553  0.020  1.553
 DAY  C16  H16   single    0.970  0.020  1.090
 DAY  C17  O2    single    1.410  0.020  1.410
 DAY  C17  C20   single    1.529  0.020  1.529
 DAY  C18  H18   single    0.970  0.020  1.090
 DAY  C18  H18A  single    0.970  0.020  1.090
 DAY  C18  H18B  single    0.970  0.020  1.090
 DAY  C19  H19   single    0.970  0.020  1.090
 DAY  C19  H19A  single    0.970  0.020  1.090
 DAY  C19  H19B  single    0.970  0.020  1.090
 DAY  O3   C20   double    1.207  0.020  1.207
 DAY  C20  C21   single    1.513  0.020  1.513
 DAY  C21  O4    single    1.398  0.020  1.398
 DAY  C21  H21   single    0.970  0.020  1.090
 DAY  C21  H21A  single    0.970  0.020  1.090
 DAY  C24  N1    single    1.410  0.020  1.410
 DAY  N1   N2    aromatic  1.339  0.020  1.339
 DAY  O2   HO2   single    0.850  0.020  0.980
 DAY  O4   HO4   single    0.850  0.020  0.980
 DAY  N2   C22   aromatic  1.323  0.020  1.323
 DAY  C22  H22   single    0.930  0.020  1.080
 DAY  C25  C23   aromatic  1.386  0.020  1.386
 DAY  C23  C24   aromatic  1.391  0.020  1.391
 DAY  C23  H23   single    0.930  0.020  1.080
 DAY  C27  C24   aromatic  1.390  0.020  1.390
 DAY  C26  C25   aromatic  1.389  0.020  1.389
 DAY  C25  H25   single    0.930  0.020  1.080
 DAY  C26  C29   aromatic  1.388  0.020  1.388
 DAY  C26  H26   single    0.930  0.020  1.080
 DAY  C29  C27   aromatic  1.388  0.020  1.388
 DAY  C27  H27   single    0.930  0.020  1.080
 DAY  C29  H29   single    0.930  0.020  1.080
 DAY  C28  H28   single    0.970  0.020  1.090
 DAY  C28  H28A  single    0.970  0.020  1.090
 DAY  C28  H28B  single    0.970  0.020  1.090
 DAY  C30  H30   single    0.970  0.020  1.090
 DAY  C30  H30A  single    0.970  0.020  1.090
 DAY  C30  H30B  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
 DAY  H1A   C1   H1    106.46  3.000
 DAY  H1A   C1   C10   109.33  3.000
 DAY  H1    C1   C10   109.37  3.000
 DAY  H1A   C1   C2    111.28  3.000
 DAY  H1    C1   C2    108.90  3.000
 DAY  C10   C1   C2    111.36  3.000
 DAY  HO1   O1   C11   107.96  3.000
 DAY  C22   C2   C3    104.55  3.000
 DAY  C22   C2   C1    135.65  3.000
 DAY  C3    C2   C1    119.74  3.000
 DAY  N1    C3   C4    130.23  3.000
 DAY  N1    C3   C2    106.78  3.000
 DAY  C4    C3   C2    122.87  3.000
 DAY  H4    C4   C5    121.08  3.000
 DAY  H4    C4   C3    120.03  3.000
 DAY  C5    C4   C3    118.83  3.000
 DAY  C10   C5   C6    117.72  3.000
 DAY  C10   C5   C4    121.33  3.000
 DAY  C6    C5   C4    120.52  3.000
 DAY  C28   C6   C7    120.31  3.000
 DAY  C7    C6   C5    120.73  3.000
 DAY  C28   C6   C5    118.93  3.000
 DAY  H7    C7   C8    116.69  3.000
 DAY  H7    C7   C6    118.21  3.000
 DAY  C8    C7   C6    125.09  3.000
 DAY  H8    C8   C14   109.23  3.000
 DAY  H8    C8   C9    110.81  3.000
 DAY  C14   C8   C9    107.97  3.000
 DAY  H8    C8   C7    108.07  3.000
 DAY  C9    C8   C7    109.87  3.000
 DAY  C14   C8   C7    110.90  3.000
 DAY  H9    C9   C11   103.52  3.000
 DAY  H9    C9   C10   104.67  3.000
 DAY  C11   C9   C10   116.50  3.000
 DAY  H9    C9   C8    105.11  3.000
 DAY  C11   C9   C8    113.59  3.000
 DAY  C10   C9   C8    111.94  3.000
 DAY  C19   C10  C9    113.89  3.000
 DAY  C19   C10  C5    105.63  3.000
 DAY  C9    C10  C5    107.43  3.000
 DAY  C19   C10  C1    109.09  3.000
 DAY  C9    C10  C1    109.10  3.000
 DAY  C5    C10  C1    111.70  3.000
 DAY  H11   C11  C12   105.81  3.000
 DAY  H11   C11  C9    107.08  3.000
 DAY  C12   C11  C9    111.53  3.000
 DAY  H11   C11  O1    109.19  3.000
 DAY  C12   C11  O1    112.71  3.000
 DAY  C9    C11  O1    110.24  3.000
 DAY  H12A  C12  H12   106.10  3.000
 DAY  H12A  C12  C13   111.67  3.000
 DAY  H12   C12  C13   109.70  3.000
 DAY  H12A  C12  C11   108.31  3.000
 DAY  H12   C12  C11   107.13  3.000
 DAY  C13   C12  C11   113.56  3.000
 DAY  C18   C13  C17   109.21  3.000
 DAY  C17   C13  C14    99.32  3.000
 DAY  C18   C13  C14   112.19  3.000
 DAY  C17   C13  C12   116.28  3.000
 DAY  C18   C13  C12   110.93  3.000
 DAY  C14   C13  C12   108.44  3.000
 DAY  H14   C14  C15   107.04  3.000
 DAY  H14   C14  C13   106.89  3.000
 DAY  C15   C14  C13   104.20  3.000
 DAY  H14   C14  C8    105.62  3.000
 DAY  C15   C14  C8    119.93  3.000
 DAY  C13   C14  C8    112.45  3.000
 DAY  H15A  C15  H15   106.71  3.000
 DAY  H15A  C15  C16   111.30  3.000
 DAY  H15   C15  C16   110.69  3.000
 DAY  H15A  C15  C14   111.93  3.000
 DAY  H15   C15  C14   111.42  3.000
 DAY  C16   C15  C14   104.88  3.000
 DAY  H16   C16  C30   106.70  3.000
 DAY  H16   C16  C17   107.42  3.000
 DAY  C30   C16  C17   114.07  3.000
 DAY  H16   C16  C15   108.75  3.000
 DAY  C17   C16  C15   105.83  3.000
 DAY  C30   C16  C15   113.83  3.000
 DAY  O2    C17  C20   108.67  3.000
 DAY  C20   C17  C16   112.87  3.000
 DAY  O2    C17  C16   112.59  3.000
 DAY  C20   C17  C13   112.73  3.000
 DAY  O2    C17  C13   107.44  3.000
 DAY  C16   C17  C13   102.36  3.000
 DAY  H18B  C18  H18A  107.29  3.000
 DAY  H18B  C18  H18   106.57  3.000
 DAY  H18A  C18  H18   107.46  3.000
 DAY  H18B  C18  C13   110.81  3.000
 DAY  H18A  C18  C13   112.91  3.000
 DAY  H18   C18  C13   111.50  3.000
 DAY  H19B  C19  H19A  108.06  3.000
 DAY  H19B  C19  H19   107.36  3.000
 DAY  H19A  C19  H19   108.11  3.000
 DAY  H19B  C19  C10   110.04  3.000
 DAY  H19A  C19  C10   111.22  3.000
 DAY  H19   C19  C10   111.90  3.000
 DAY  O3    C20  C21   120.80  3.000
 DAY  C21   C20  C17   116.40  3.000
 DAY  O3    C20  C17   122.79  3.000
 DAY  H21A  C21  H21   105.77  3.000
 DAY  H21A  C21  O4    112.78  3.000
 DAY  H21   C21  O4    112.37  3.000
 DAY  H21A  C21  C20   108.79  3.000
 DAY  H21   C21  C20   108.04  3.000
 DAY  O4    C21  C20   108.92  3.000
 DAY  C24   N1   N2    119.99  3.000
 DAY  N2    N1   C3    111.66  3.000
 DAY  C24   N1   C3    128.34  3.000
 DAY  HO2   O2   C17   109.54  3.000
 DAY  HO4   O4   C21   107.61  3.000
 DAY  H22   C22  N2    119.94  3.000
 DAY  H22   C22  C2    128.63  3.000
 DAY  N2    C22  C2    111.43  3.000
 DAY  C22   N2   N1    105.57  3.000
 DAY  H23   C23  C25   120.59  3.000
 DAY  H23   C23  C24   119.89  3.000
 DAY  C25   C23  C24   119.52  3.000
 DAY  C27   C24  C23   120.42  3.000
 DAY  C27   C24  N1    120.01  3.000
 DAY  C23   C24  N1    119.57  3.000
 DAY  H25   C25  C26   120.12  3.000
 DAY  H25   C25  C23   119.46  3.000
 DAY  C26   C25  C23   120.41  3.000
 DAY  H26   C26  C29   120.13  3.000
 DAY  H26   C26  C25   120.16  3.000
 DAY  C29   C26  C25   119.70  3.000
 DAY  H27   C27  C29   119.89  3.000
 DAY  H27   C27  C24   120.51  3.000
 DAY  C29   C27  C24   119.58  3.000
 DAY  H29   C29  C27   119.42  3.000
 DAY  H29   C29  C26   120.23  3.000
 DAY  C27   C29  C26   120.35  3.000
 DAY  H28B  C28  H28A  107.94  3.000
 DAY  H28B  C28  H28   106.93  3.000
 DAY  H28A  C28  H28   107.45  3.000
 DAY  H28B  C28  C6    111.94  3.000
 DAY  H28A  C28  C6    110.87  3.000
 DAY  H28   C28  C6    111.50  3.000
 DAY  H30B  C30  H30A  106.95  3.000
 DAY  H30B  C30  H30   106.47  3.000
 DAY  H30A  C30  H30   108.38  3.000
 DAY  H30B  C30  C16   109.78  3.000
 DAY  H30A  C30  C16   112.08  3.000
 DAY  H30   C30  C16   112.86  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
 DAY  CONST_01  C24  N1   C3   C2    180.00   0.0  0
 DAY  CONST_02  N2   N1   C3   C2      0.00   0.0  0
 DAY  CONST_03  N1   N2   C22  C2      0.00   0.0  0
 DAY  CONST_04  N2   C22  C2   C3      0.00   0.0  0
 DAY  CONST_07  C22  N2   N1   C3      0.00   0.0  0
 DAY  CONST_08  C22  C2   C3   N1      0.00   0.0  0
 DAY  CONST_09  C25  C23  C24  N1    180.00   0.0  0
 DAY  CONST_10  C29  C27  C24  N1    180.00   0.0  0
 DAY  CONST_11  C24  N1   N2   C22   180.00   0.0  0
 DAY  CONST_14  C29  C26  C25  C23     0.00   0.0  0
 DAY  CONST_15  C29  C27  C24  C23     0.00   0.0  0
 DAY  CONST_16  C26  C25  C23  C24     0.00   0.0  0
 DAY  CONST_17  C26  C29  C27  C24     0.00   0.0  0
 DAY  CONST_18  C27  C24  C23  C25     0.00   0.0  0
 DAY  CONST_19  C27  C29  C26  C25     0.00   0.0  0
 DAY  CONST_20  C24  N1   C3   C4      0.00   0.0  0
 DAY  CONST_21  H22  C22  C2   C1      0.00   0.0  0
 DAY  CONST_22  H23  C23  C24  N1      0.00   0.0  0
 DAY  CONST_23  H27  C27  C24  N1      0.00   0.0  0
 DAY  CONST_24  H26  C26  C25  C23   180.00   0.0  0
 DAY  CONST_25  H25  C25  C23  C24   180.00   0.0  0
 DAY  CONST_26  H29  C29  C27  C24   180.00   0.0  0
 DAY  Var_01    C6   C5   C4   C3    175.72   0.0  0
 DAY  Var_02    C5   C4   C3   C2      9.92  30.0  1
 DAY  Var_03    C10  C1   C2   C3    -33.14  30.0  1
 DAY  Var_04    C7   C6   C5   C4   -179.35  30.0  1
 DAY  Var_05    C8   C7   C6   C5     -5.30  30.0  1
 DAY  Var_06    H4   C4   C5   C6     -1.72   0.0  0
 DAY  Var_07    H28  C28  C6   C5     62.23  30.0  3
 DAY  Var_08    O4   C21  C20  C17   169.42  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
 DAY  chir_01  C8   C7   C14  C9   negativ
 DAY  chir_02  C9   C11  C10  C8   positiv
 DAY  chir_03  C10  C5   C9   C1   negativ
 DAY  chir_04  C11  O1   C9   C12  positiv
 DAY  chir_05  C13  C14  C12  C17  positiv
 DAY  chir_06  C14  C15  C13  C8   positiv
 DAY  chir_07  C16  C17  C30  C15  positiv
 DAY  chir_08  C17  C13  C16  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
 DAY  plan-1  N1   0.020
 DAY  plan-1  C23  0.020
 DAY  plan-1  C24  0.020
 DAY  plan-1  C25  0.020
 DAY  plan-1  C26  0.020
 DAY  plan-1  C27  0.020
 DAY  plan-1  C29  0.020
 DAY  plan-1  H25  0.020
 DAY  plan-1  H26  0.020
 DAY  plan-1  H27  0.020
 DAY  plan-1  H29  0.020
 DAY  plan-1  H23  0.020
 DAY  plan-2  C1   0.020
 DAY  plan-2  C2   0.020
 DAY  plan-2  C3   0.020
 DAY  plan-2  C4   0.020
 DAY  plan-2  N1   0.020
 DAY  plan-2  C22  0.020
 DAY  plan-2  N2   0.020
 DAY  plan-2  C24  0.020
 DAY  plan-2  H22  0.020
 DAY  plan-3  C17  0.020
 DAY  plan-3  C20  0.020
 DAY  plan-3  C21  0.020
 DAY  plan-3  O3   0.020
 DAY  plan-4  C3   0.020
 DAY  plan-4  C4   0.020
 DAY  plan-4  C5   0.020
 DAY  plan-4  C6   0.020
 DAY  plan-4  C10  0.020
 DAY  plan-4  H4   0.020

