# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 01:58:21 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)O)OC1(C)C
#
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
 NOV  NOV  N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide  ligand  80  44  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NOV
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
 NOV  C1    C  CH3   0  -0.409    8.7167  -2.0989  -2.3306
 NOV  O1    O  O2    0  -0.491    7.4036  -1.6472  -2.0939
 NOV  N1    N  NH2   0  -0.831    8.4837   2.1519   2.0710
 NOV  C12   C  C     0   0.724    8.5426   0.9262   1.5339
 NOV  O4    O  O     0  -0.511    9.3001   0.0453   1.8793
 NOV  O5    O  O2    0  -0.492    7.6546   0.8143   0.5287
 NOV  C27   C  CH1   0   0.057    7.3288  -0.3446  -1.5668
 NOV  C28   C  CH1   0  -0.059    7.4103  -0.4651  -0.0353
 NOV  C29   C  CH1   0   0.013    6.1148  -1.0283   0.5385
 NOV  O6    O  OH1   0  -0.656    6.1909  -0.9694   1.9346
 NOV  C30   C  CH1   0   0.267    4.9331  -0.2331  -0.0042
 NOV  O7    O  O2    0  -0.503    4.9085  -0.2749  -1.3961
 NOV  C31   C  CT    0   0.168    6.0263   0.3171  -2.0647
 NOV  C23   C  CH3   0  -0.658    5.8065   0.0326  -3.5457
 NOV  C26   C  CH3   0  -0.697    6.0498   1.8350  -1.8713
 NOV  O8    O  O2    0  -0.490    3.7728  -0.8777   0.4398
 NOV  C3    C  CR6   0   0.360    2.5755  -0.2623   0.3755
 NOV  C4    C  CR6   0  -0.106    1.5098  -1.0121   0.8825
 NOV  C2    C  CH3   0  -0.706    1.7487  -2.3904   1.4239
 NOV  C5    C  CR66  0   0.373    0.2514  -0.4210   0.8495
 NOV  C9    C  CR66  0  -0.097    0.0411   0.8639   0.3431
 NOV  C10   C  CR16  0  -0.297    1.1308   1.5752  -0.1560
 NOV  C11   C  CR16  0  -0.354    2.3900   1.0196  -0.1503
 NOV  O10   O  O     0  -0.474   -0.7819  -1.1460   1.3347
 NOV  C6    C  CR6   0   0.523   -2.0720  -0.7115   1.3585
 NOV  O11   O  O     0  -0.432   -2.9006  -1.4653   1.8054
 NOV  C7    C  CR6   0  -0.089   -2.3188   0.6094   0.8509
 NOV  C8    C  CR6   0   0.469   -1.3042   1.3702   0.3542
 NOV  O9    O  OH1   0  -0.569   -1.4877   2.5800  -0.1348
 NOV  N2    N  NH1   0  -0.761   -3.6367   1.1001   0.8368
 NOV  C13   C  C     0   0.534   -4.5186   0.6544  -0.1113
 NOV  O2    O  O     0  -0.454   -4.1579  -0.0721  -1.0186
 NOV  C14   C  CR6   0  -0.050   -5.9181   1.1272   0.0187
 NOV  C15   C  CR16  0  -0.313   -6.9115   0.4525  -0.6922
 NOV  C16   C  CR6   0   0.072   -8.2416   0.8312  -0.6485
 NOV  C17   C  CR6   0   0.326   -8.5859   1.9408   0.1355
 NOV  O3    O  OH1   0  -0.616   -9.8786   2.2994   0.1698
 NOV  C18   C  CR16  0  -0.364   -7.6059   2.6373   0.8390
 NOV  C19   C  CR16  0  -0.293   -6.2849   2.2329   0.7820
 NOV  C20   C  CH2   0  -0.584   -9.2886   0.0536  -1.4067
 NOV  C21   C  C1    0  -0.249  -10.0360  -0.8888  -0.5062
 NOV  C22   C  C     0   0.085  -10.0264  -2.2237  -0.5390
 NOV  C24   C  CH3   0  -0.720   -9.2570  -3.0582  -1.5190
 NOV  C25   C  CH3   0  -0.705  -10.8224  -3.0206   0.4546
 NOV  H11A  H  HCH3  0   0.214    9.2373  -1.4617  -3.0533
 NOV  H12   H  HCH3  0   0.210    9.3214  -2.1418  -1.4183
 NOV  H13   H  HCH3  0   0.240    8.6500  -3.1059  -2.7393
 NOV  HN11  H  HNH2  0   0.410    9.1232   2.4050   2.8035
 NOV  HN12  H  HNH2  0   0.407    7.8322   2.8464   1.7491
 NOV  H27   H  HCH1  0   0.245    8.1745   0.2644  -1.9190
 NOV  H28   H  HCH1  0   0.280    8.2336  -1.1372   0.2197
 NOV  H29   H  HCH1  0   0.242    6.0158  -2.0607   0.1759
 NOV  HO6   H  HOH1  0   0.458    5.4420  -1.4469   2.3058
 NOV  H30   H  HCH1  0   0.219    4.9614   0.7969   0.3821
 NOV  H231  H  HCH3  0   0.245    5.6278  -1.0221  -3.7410
 NOV  H232  H  HCH3  0   0.235    4.9489   0.6012  -3.9078
 NOV  H233  H  HCH3  0   0.231    6.6763   0.3448  -4.1244
 NOV  H261  H  HCH3  0   0.248    6.8464   2.2692  -2.4764
 NOV  H262  H  HCH3  0   0.244    5.1061   2.2623  -2.2143
 NOV  H263  H  HCH3  0   0.250    6.2128   2.1600  -0.8468
 NOV  H21A  H  HCH3  0   0.253    2.4455  -2.3681   2.2629
 NOV  H22   H  HCH3  0   0.256    0.8329  -2.8602   1.7699
 NOV  H23   H  HCH3  0   0.254    2.1843  -3.0379   0.6623
 NOV  H10   H  HCR6  0   0.279    0.9932   2.5674  -0.5622
 NOV  H11   H  HCR6  0   0.294    3.2092   1.5889  -0.5636
 NOV  HO9   H  HOH1  0   0.488   -2.4245   2.8238  -0.0722
 NOV  HN2   H  HNH1  0   0.418   -4.0030   1.4666   1.7036
 NOV  H15   H  HCR6  0   0.253   -6.6387  -0.4034  -1.2977
 NOV  HO3   H  HOH1  0   0.480  -10.0025   3.0740   0.7305
 NOV  H18   H  HCR6  0   0.278   -7.8750   3.5083   1.4255
 NOV  H19   H  HCR6  0   0.263   -5.5530   2.8179   1.3238
 NOV  H201  H  HCH2  0   0.260   -9.9946   0.7428  -1.8783
 NOV  H202  H  HCH2  0   0.260   -8.8013  -0.4826  -2.2210
 NOV  H21   H  H     0   0.230  -10.6371  -0.4090   0.2615
 NOV  H241  H  HCH3  0   0.238   -8.6737  -2.4780  -2.2302
 NOV  H242  H  HCH3  0   0.237   -8.5714  -3.7282  -0.9938
 NOV  H243  H  HCH3  0   0.237   -9.9347  -3.6968  -2.0909
 NOV  H251  H  HCH3  0   0.231  -11.5273  -3.6858  -0.0512
 NOV  H252  H  HCH3  0   0.232  -10.1678  -3.6600   1.0524
 NOV  H253  H  HCH3  0   0.236  -11.3861  -2.3846   1.1363

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
 NOV  C1   O1    single    1.409  0.020  1.409
 NOV  C1   H11A  single    0.970  0.020  1.090
 NOV  C1   H12   single    0.970  0.020  1.090
 NOV  C1   H13   single    0.970  0.020  1.090
 NOV  O1   C27   single    1.407  0.020  1.407
 NOV  N1   C12   single    1.339  0.020  1.339
 NOV  N1   HN11  single    0.860  0.020  1.020
 NOV  N1   HN12  single    0.860  0.020  1.020
 NOV  C12  O4    double    1.212  0.020  1.212
 NOV  C12  O5    single    1.346  0.020  1.346
 NOV  O5   C28   single    1.419  0.020  1.419
 NOV  C27  C28   single    1.538  0.020  1.538
 NOV  C27  C31   single    1.543  0.020  1.543
 NOV  C27  H27   single    0.970  0.020  1.090
 NOV  C28  C29   single    1.525  0.020  1.525
 NOV  C28  H28   single    0.970  0.020  1.090
 NOV  C29  O6    single    1.399  0.020  1.399
 NOV  C29  C30   single    1.524  0.020  1.524
 NOV  C29  H29   single    0.970  0.020  1.090
 NOV  O6   HO6   single    0.850  0.020  0.980
 NOV  C30  O7    single    1.393  0.020  1.393
 NOV  C30  O8    single    1.400  0.020  1.400
 NOV  C30  H30   single    0.970  0.020  1.090
 NOV  O7   C31   single    1.431  0.020  1.431
 NOV  C31  C23   single    1.524  0.020  1.524
 NOV  C31  C26   single    1.530  0.020  1.530
 NOV  C23  H231  single    0.970  0.020  1.090
 NOV  C23  H232  single    0.970  0.020  1.090
 NOV  C23  H233  single    0.970  0.020  1.090
 NOV  C26  H261  single    0.970  0.020  1.090
 NOV  C26  H262  single    0.970  0.020  1.090
 NOV  C26  H263  single    0.970  0.020  1.090
 NOV  O8   C3    single    1.348  0.020  1.348
 NOV  C3   C4    aromatic  1.398  0.020  1.398
 NOV  C3   C11   aromatic  1.398  0.020  1.398
 NOV  C4   C2    single    1.500  0.020  1.500
 NOV  C4   C5    aromatic  1.391  0.020  1.391
 NOV  C2   H21A  single    0.970  0.020  1.090
 NOV  C2   H22   single    0.970  0.020  1.090
 NOV  C2   H23   single    0.970  0.020  1.090
 NOV  C5   C9    aromatic  1.397  0.020  1.397
 NOV  C5   O10   single    1.352  0.020  1.352
 NOV  C9   C10   aromatic  1.394  0.020  1.394
 NOV  C9   C8    single    1.437  0.020  1.437
 NOV  C10  C11   aromatic  1.376  0.020  1.376
 NOV  C10  H10   single    0.930  0.020  1.080
 NOV  C11  H11   single    0.930  0.020  1.080
 NOV  O10  C6    single    1.361  0.020  1.361
 NOV  C6   O11   double    1.206  0.020  1.206
 NOV  C6   C7    single    1.436  0.020  1.436
 NOV  C7   C8    double    1.362  0.020  1.362
 NOV  C7   N2    single    1.406  0.020  1.406
 NOV  C8   O9    single    1.318  0.020  1.318
 NOV  O9   HO9   single    0.850  0.020  0.980
 NOV  N2   C13   single    1.369  0.020  1.369
 NOV  N2   HN2   single    0.890  0.020  1.040
 NOV  C13  O2    double    1.217  0.020  1.217
 NOV  C13  C14   single    1.483  0.020  1.483
 NOV  C14  C15   aromatic  1.396  0.020  1.396
 NOV  C14  C19   aromatic  1.393  0.020  1.393
 NOV  C15  C16   aromatic  1.384  0.020  1.384
 NOV  C15  H15   single    0.930  0.020  1.080
 NOV  C16  C17   aromatic  1.402  0.020  1.402
 NOV  C16  C20   single    1.509  0.020  1.509
 NOV  C17  O3    single    1.342  0.020  1.342
 NOV  C17  C18   aromatic  1.393  0.020  1.393
 NOV  O3   HO3   single    0.850  0.020  0.980
 NOV  C18  C19   aromatic  1.383  0.020  1.383
 NOV  C18  H18   single    0.930  0.020  1.080
 NOV  C19  H19   single    0.930  0.020  1.080
 NOV  C20  C21   single    1.503  0.020  1.503
 NOV  C20  H201  single    0.970  0.020  1.090
 NOV  C20  H202  single    0.970  0.020  1.090
 NOV  C21  C22   double    1.335  0.020  1.335
 NOV  C21  H21   single    0.930  0.020  1.080
 NOV  C22  C24   single    1.500  0.020  1.500
 NOV  C22  C25   single    1.502  0.020  1.502
 NOV  C24  H241  single    0.970  0.020  1.090
 NOV  C24  H242  single    0.970  0.020  1.090
 NOV  C24  H243  single    0.970  0.020  1.090
 NOV  C25  H251  single    0.970  0.020  1.090
 NOV  C25  H252  single    0.970  0.020  1.090
 NOV  C25  H253  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
 NOV  H13   C1   H12   108.07  3.000
 NOV  H13   C1   H11A  108.63  3.000
 NOV  H12   C1   H11A  108.06  3.000
 NOV  H13   C1   O1    107.61  3.000
 NOV  H12   C1   O1    112.79  3.000
 NOV  H11A  C1   O1    111.56  3.000
 NOV  C27   O1   C1    114.16  3.000
 NOV  HN12  N1   HN11  118.16  3.000
 NOV  HN12  N1   C12   122.16  3.000
 NOV  HN11  N1   C12   119.66  3.000
 NOV  O5    C12  O4    124.39  3.000
 NOV  O5    C12  N1    110.28  3.000
 NOV  O4    C12  N1    125.32  3.000
 NOV  C28   O5   C12   119.03  3.000
 NOV  H27   C27  C31   107.95  3.000
 NOV  H27   C27  C28   108.75  3.000
 NOV  C31   C27  C28   113.54  3.000
 NOV  H27   C27  O1    110.59  3.000
 NOV  C31   C27  O1    108.72  3.000
 NOV  C28   C27  O1    107.31  3.000
 NOV  H28   C28  C29   108.97  3.000
 NOV  H28   C28  C27   108.68  3.000
 NOV  C29   C28  C27   111.01  3.000
 NOV  H28   C28  O5    109.39  3.000
 NOV  C29   C28  O5    109.25  3.000
 NOV  C27   C28  O5    109.52  3.000
 NOV  H29   C29  C30   107.63  3.000
 NOV  H29   C29  O6    111.95  3.000
 NOV  C30   C29  O6    112.05  3.000
 NOV  H29   C29  C28   107.42  3.000
 NOV  C30   C29  C28   109.39  3.000
 NOV  O6    C29  C28   108.28  3.000
 NOV  HO6   O6   C29   108.76  3.000
 NOV  H30   C30  O8    109.94  3.000
 NOV  H30   C30  O7    112.30  3.000
 NOV  O8    C30  O7    106.77  3.000
 NOV  H30   C30  C29   110.09  3.000
 NOV  O8    C30  C29   106.83  3.000
 NOV  O7    C30  C29   110.72  3.000
 NOV  C31   O7   C30   116.15  3.000
 NOV  C26   C31  C23   108.07  3.000
 NOV  C26   C31  O7    111.30  3.000
 NOV  C23   C31  O7    105.32  3.000
 NOV  C26   C31  C27   111.81  3.000
 NOV  C23   C31  C27   110.81  3.000
 NOV  O7    C31  C27   109.34  3.000
 NOV  H233  C23  H232  107.57  3.000
 NOV  H233  C23  H231  108.27  3.000
 NOV  H232  C23  H231  108.47  3.000
 NOV  H233  C23  C31   110.32  3.000
 NOV  H232  C23  C31   109.80  3.000
 NOV  H231  C23  C31   112.28  3.000
 NOV  H263  C26  H262  107.99  3.000
 NOV  H263  C26  H261  107.12  3.000
 NOV  H262  C26  H261  107.54  3.000
 NOV  H263  C26  C31   114.70  3.000
 NOV  H262  C26  C31   109.59  3.000
 NOV  H261  C26  C31   109.64  3.000
 NOV  C3    O8   C30   120.73  3.000
 NOV  C11   C3   C4    121.80  3.000
 NOV  C11   C3   O8    123.68  3.000
 NOV  C4    C3   O8    114.52  3.000
 NOV  C5    C4   C2    122.90  3.000
 NOV  C5    C4   C3    116.95  3.000
 NOV  C2    C4   C3    120.15  3.000
 NOV  H23   C2   H22   107.61  3.000
 NOV  H23   C2   H21A  107.11  3.000
 NOV  H22   C2   H21A  107.61  3.000
 NOV  H23   C2   C4    110.92  3.000
 NOV  H22   C2   C4    112.22  3.000
 NOV  H21A  C2   C4    111.14  3.000
 NOV  O10   C5   C9    120.54  3.000
 NOV  O10   C5   C4    117.07  3.000
 NOV  C9    C5   C4    122.39  3.000
 NOV  C8    C9   C10   123.68  3.000
 NOV  C8    C9   C5    117.52  3.000
 NOV  C10   C9   C5    118.79  3.000
 NOV  H10   C10  C11   119.24  3.000
 NOV  H10   C10  C9    120.24  3.000
 NOV  C11   C10  C9    120.51  3.000
 NOV  H11   C11  C10   118.66  3.000
 NOV  H11   C11  C3    121.79  3.000
 NOV  C10   C11  C3    119.55  3.000
 NOV  C6    O10  C5    124.00  3.000
 NOV  C7    C6   O11   125.99  3.000
 NOV  C7    C6   O10   116.76  3.000
 NOV  O11   C6   O10   117.26  3.000
 NOV  N2    C7   C8    119.97  3.000
 NOV  N2    C7   C6    119.04  3.000
 NOV  C8    C7   C6    120.97  3.000
 NOV  O9    C8   C7    122.99  3.000
 NOV  O9    C8   C9    116.80  3.000
 NOV  C7    C8   C9    120.21  3.000
 NOV  HO9   O9   C8    109.96  3.000
 NOV  HN2   N2   C13   118.61  3.000
 NOV  HN2   N2   C7    117.25  3.000
 NOV  C13   N2   C7    119.79  3.000
 NOV  C14   C13  O2    122.37  3.000
 NOV  C14   C13  N2    116.32  3.000
 NOV  O2    C13  N2    121.30  3.000
 NOV  C19   C14  C15   118.40  3.000
 NOV  C19   C14  C13   123.35  3.000
 NOV  C15   C14  C13   118.23  3.000
 NOV  H15   C15  C16   118.42  3.000
 NOV  H15   C15  C14   119.18  3.000
 NOV  C16   C15  C14   122.40  3.000
 NOV  C20   C16  C17   121.25  3.000
 NOV  C20   C16  C15   120.68  3.000
 NOV  C17   C16  C15   118.07  3.000
 NOV  C18   C17  O3    122.08  3.000
 NOV  C18   C17  C16   120.37  3.000
 NOV  O3    C17  C16   117.55  3.000
 NOV  HO3   O3   C17   110.69  3.000
 NOV  H18   C18  C19   119.63  3.000
 NOV  H18   C18  C17   120.03  3.000
 NOV  C19   C18  C17   120.33  3.000
 NOV  H19   C19  C18   117.86  3.000
 NOV  H19   C19  C14   121.69  3.000
 NOV  C18   C19  C14   120.42  3.000
 NOV  H202  C20  H201  106.05  3.000
 NOV  H202  C20  C21   111.20  3.000
 NOV  H201  C20  C21   109.43  3.000
 NOV  H202  C20  C16   108.58  3.000
 NOV  H201  C20  C16   109.88  3.000
 NOV  C21   C20  C16   111.55  3.000
 NOV  H21   C21  C22   117.56  3.000
 NOV  H21   C21  C20   114.94  3.000
 NOV  C22   C21  C20   127.50  3.000
 NOV  C25   C22  C24   114.14  3.000
 NOV  C25   C22  C21   120.69  3.000
 NOV  C24   C22  C21   125.17  3.000
 NOV  H243  C24  H242  106.40  3.000
 NOV  H243  C24  H241  107.59  3.000
 NOV  H242  C24  H241  107.75  3.000
 NOV  H243  C24  C22   110.43  3.000
 NOV  H242  C24  C22   110.42  3.000
 NOV  H241  C24  C22   113.93  3.000
 NOV  H253  C25  H252  108.01  3.000
 NOV  H253  C25  H251  108.12  3.000
 NOV  H252  C25  H251  106.46  3.000
 NOV  H253  C25  C22   112.23  3.000
 NOV  H252  C25  C22   110.78  3.000
 NOV  H251  C25  C22   111.01  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
 NOV  CONST_01  C9    C5   C4   C3      0.00   0.0  0
 NOV  CONST_02  C9    C10  C11  C3      0.00   0.0  0
 NOV  CONST_03  C10   C11  C3   C4      0.00   0.0  0
 NOV  CONST_04  C10   C9   C5   C4      0.00   0.0  0
 NOV  CONST_05  C11   C3   C4   C5      0.00   0.0  0
 NOV  CONST_06  C11   C10  C9   C5      0.00   0.0  0
 NOV  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 NOV  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 NOV  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 NOV  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 NOV  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 NOV  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 NOV  CONST_13  C5    C4   C3   O8    180.00   0.0  0
 NOV  CONST_14  C10   C11  C3   O8    180.00   0.0  0
 NOV  CONST_15  C11   C3   C4   C2    180.00   0.0  0
 NOV  CONST_16  C9    C5   C4   C2    180.00   0.0  0
 NOV  CONST_17  O10   C5   C4   C2      0.00   0.0  0
 NOV  CONST_18  C16   C15  C14  C13   180.00   0.0  0
 NOV  CONST_19  C18   C19  C14  C13   180.00   0.0  0
 NOV  CONST_20  C20   C16  C15  C14   180.00   0.0  0
 NOV  CONST_21  O3    C17  C16  C15   180.00   0.0  0
 NOV  CONST_22  C19   C18  C17  O3    180.00   0.0  0
 NOV  CONST_23  C20   C16  C17  C18   180.00   0.0  0
 NOV  CONST_24  H10   C10  C11  C3    180.00   0.0  0
 NOV  CONST_25  H11   C11  C3   C4    180.00   0.0  0
 NOV  CONST_26  H18   C18  C19  C14   180.00   0.0  0
 NOV  CONST_27  H19   C19  C14  C15   180.00   0.0  0
 NOV  CONST_28  H15   C15  C16  C17   180.00   0.0  0
 NOV  CONST_29  C14   C13  N2   C7    180.00   0.0  0
 NOV  CONST_30  O2    C13  N2   C7      0.00   0.0  0
 NOV  Var_01    C7    C8   C9   C5      0.30  30.0  1
 NOV  Var_02    C7    C6   O10  C5     -1.04  30.0  1
 NOV  Var_03    C6    C7   C8   C9     -0.65  30.0  1
 NOV  Var_04    C8    C7   C6   O10     0.98  30.0  1
 NOV  Var_05    C23   C31  O7   C30   175.37  30.0  1
 NOV  Var_06    C4    C3   O8   C30  -178.56  30.0  2
 NOV  Var_07    C13   N2   C7   C6    -75.87  30.0  2
 NOV  Var_08    C15   C14  C13  N2   -163.90  30.0  2
 NOV  Var_09    C21   C20  C16  C15    99.93  30.0  2
 NOV  Var_10    H231  C23  C31  C27    65.85  30.0  3
 NOV  Var_11    H261  C26  C31  C27    63.40  30.0  3
 NOV  Var_12    H21A  C2   C4   C3     60.26  30.0  2
 NOV  Var_13    C22   C21  C20  C16  -113.90  30.0  3
 NOV  Var_14    H11A  C1   O1   C27   -60.61  30.0  3
 NOV  Var_15    C24   C22  C21  C20    -0.73   0.0  2
 NOV  Var_16    HN11  N1   C12  O4      1.95  30.0  2
 NOV  Var_17    H241  C24  C22  C21     0.48  30.0  3
 NOV  Var_18    H251  C25  C22  C21   122.55  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
 NOV  chir_01  C27  O1  C28  C31  positiv
 NOV  chir_02  C28  O5  C29  C27  negativ
 NOV  chir_03  C29  O6  C30  C28  negativ
 NOV  chir_04  C30  O7  O8   C29  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
 NOV  plan-1  C13  0.020
 NOV  plan-1  C14  0.020
 NOV  plan-1  C15  0.020
 NOV  plan-1  C16  0.020
 NOV  plan-1  C17  0.020
 NOV  plan-1  O3   0.020
 NOV  plan-1  C18  0.020
 NOV  plan-1  C19  0.020
 NOV  plan-1  C20  0.020
 NOV  plan-1  H15  0.020
 NOV  plan-1  H18  0.020
 NOV  plan-1  H19  0.020
 NOV  plan-2  O8   0.020
 NOV  plan-2  C3   0.020
 NOV  plan-2  C4   0.020
 NOV  plan-2  C2   0.020
 NOV  plan-2  C5   0.020
 NOV  plan-2  C9   0.020
 NOV  plan-2  C10  0.020
 NOV  plan-2  C11  0.020
 NOV  plan-2  O10  0.020
 NOV  plan-2  C8   0.020
 NOV  plan-2  H10  0.020
 NOV  plan-2  H11  0.020
 NOV  plan-3  C7   0.020
 NOV  plan-3  N2   0.020
 NOV  plan-3  C13  0.020
 NOV  plan-3  O2   0.020
 NOV  plan-3  C14  0.020
 NOV  plan-3  HN2  0.020
 NOV  plan-4  O10  0.020
 NOV  plan-4  C6   0.020
 NOV  plan-4  O11  0.020
 NOV  plan-4  C7   0.020
 NOV  plan-5  N1   0.020
 NOV  plan-5  C12  0.020
 NOV  plan-5  O4   0.020
 NOV  plan-5  O5   0.020
 NOV  plan-6  C20  0.020
 NOV  plan-6  C21  0.020
 NOV  plan-6  C22  0.020
 NOV  plan-6  C24  0.020
 NOV  plan-6  C25  0.020
 NOV  plan-6  H21  0.020

