# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 18:46:43 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: N-[8-chloro-7-({6-deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-beta-D-gulopyranosyl}oxy)-4-hydroxy-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(=O)c2[nH]c(C)cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)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
 CBN  CBN  N-[8-chloro-7-({6-deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-beta-D-gulopyranosyl}oxy)-4-hydroxy-2-oxo-2H-chromen-3-yl]-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide  ligand  86  49  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CBN
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
 CBN  C7    C   CH3   0  -0.410   2.1316   0.6326    8.8816
 CBN  C8    C   CH3   0  -0.696  -0.3394   2.6772    5.3162
 CBN  C12   C   CH3   0  -0.660   1.9113   3.2888    6.1427
 CBN  C13   C   CH1   0   0.065   0.8791   1.1322    6.9374
 CBN  C21   C   CH1   0  -0.073   0.3377  -0.2462    6.5247
 CBN  C22   C   CH1   0   0.015   1.0750  -0.7732    5.2996
 CBN  C23   C   CH1   0   0.269   1.0884   0.2948    4.2114
 CBN  C24   C   CT    0   0.165   1.0161   2.1183    5.7575
 CBN  CL1   CL  CL    0  -0.059   2.7845  -2.1561    1.2915
 CBN  C27   C   CR6   0   0.448   1.7041   0.2349    1.9192
 CBN  C28   C   CR6   0  -0.289   2.1133  -0.6251    0.9031
 CBN  C4    C   CR66  0   0.483   1.9641  -0.2484   -0.4252
 CBN  C11   C   CR6   0   0.531   2.2736  -0.8671   -2.7056
 CBN  C31   C   CR6   0  -0.082   1.7047   0.3971   -3.0874
 CBN  C9    C   CR6   0   0.477   1.2705   1.2874   -2.1533
 CBN  C32   C   CR66  0  -0.107   1.3955   0.9808   -0.7522
 CBN  C33   C   CR16  0  -0.278   0.9865   1.8324    0.2740
 CBN  C35   C   CR16  0  -0.360   1.1421   1.4726    1.5939
 CBN  C14   C   C     0   0.534   0.5845   0.0969   -5.1914
 CBN  C15   C   CR6   0  -0.048   0.5948   0.3758   -6.6472
 CBN  C16   C   CR16  0  -0.321  -0.1187  -0.4780   -7.4895
 CBN  C17   C   CR6   0   0.085  -0.1686  -0.2939   -8.8598
 CBN  C18   C   CR6   0   0.326   0.5110   0.8053   -9.4028
 CBN  C19   C   CR16  0  -0.365   1.2146   1.6779   -8.5762
 CBN  C20   C   CR16  0  -0.293   1.2576   1.4631   -7.2107
 CBN  C25   C   CH2   0  -0.596  -0.9644  -1.2305   -9.7340
 CBN  C26   C   C1    0  -0.248  -2.2968  -0.6448  -10.1136
 CBN  C29   C   C     0   0.090  -3.4837  -0.9357   -9.5759
 CBN  C30   C   CH3   0  -0.705  -4.7350  -0.2649  -10.0641
 CBN  C34   C   CH3   0  -0.719  -3.7039  -1.9166   -8.4634
 CBN  N1    N   NH1   0  -0.761   1.5716   0.6965   -4.4541
 CBN  O1    O   O2    0  -0.490   2.1489   0.9313    7.5051
 CBN  O2    O   O2    0  -0.498  -1.0530  -0.1386    6.2355
 CBN  O3    O   O2    0  -0.502   1.6812   1.4676    4.6687
 CBN  O4    O   O2    0  -0.485   1.8930  -0.2014    3.1727
 CBN  O5    O   OH1   0  -0.565   0.7269   2.4465   -2.4571
 CBN  O6    O   O     0  -0.463   2.3745  -1.1153   -1.3637
 CBN  O7    O   OC    0  -0.420   2.6715  -1.7228   -3.4523
 CBN  O8    O   O     0  -0.452  -0.2579  -0.6065   -4.6663
 CBN  O9    O   OH1   0  -0.615   0.4487   0.9755  -10.7324
 CBN  C1    C   CR15  0  -0.381  -5.4721  -0.9256    5.9345
 CBN  C2    C   CR15  0  -0.317  -4.3910  -1.5484    6.5785
 CBN  C3    C   CR5   0   0.152  -3.2577  -0.8218    6.2713
 CBN  N2    N   NR15  0  -0.664  -3.6442   0.2136    5.4606
 CBN  C5    C   CR5   0   0.323  -4.9759   0.1689    5.2457
 CBN  C6    C   CH3   0  -0.742  -5.6765   1.1610    4.3887
 CBN  C10   C   C     0   0.571  -1.8995  -1.0635    6.7096
 CBN  O10   O   O     0  -0.450  -1.5756  -1.9768    7.4310
 CBN  O11   O   OH1   0  -0.653   0.4467  -1.9460    4.8695
 CBN  H71   H   HCH3  0   0.242   3.1658   0.5379    9.2086
 CBN  H72   H   HCH3  0   0.215   1.6546   1.4290    9.4627
 CBN  H73   H   HCH3  0   0.211   1.6187  -0.3086    9.1078
 CBN  H81   H   HCH3  0   0.240  -1.0101   1.9361    4.8884
 CBN  H82   H   HCH3  0   0.252  -0.8548   3.1343    6.1605
 CBN  H83   H   HCH3  0   0.249  -0.1876   3.4491    4.5612
 CBN  H121  H   HCH3  0   0.238   1.9391   4.0201    5.3343
 CBN  H122  H   HCH3  0   0.233   1.5158   3.7892    7.0272
 CBN  H123  H   HCH3  0   0.247   2.9302   2.9752    6.3572
 CBN  H13   H   HCH1  0   0.248   0.1917   1.5806    7.6689
 CBN  H21   H   HCH1  0   0.286   0.4784  -0.9459    7.3518
 CBN  H22   H   HCH1  0   0.248   2.1150  -0.9506    5.6054
 CBN  H23   H   HCH1  0   0.223   0.0708   0.4623    3.8286
 CBN  H33   H   HCR6  0   0.289   0.5510   2.7930    0.0384
 CBN  H35   H   HCR6  0   0.303   0.8484   2.1663    2.3683
 CBN  H16   H   HCR6  0   0.252  -0.6440  -1.3237   -7.0616
 CBN  H19   H   HCR6  0   0.279   1.7260   2.5340   -9.0010
 CBN  H20   H   HCR6  0   0.263   1.7965   2.1759   -6.5996
 CBN  H251  H   HCH2  0   0.263  -0.4034  -1.4649  -10.6420
 CBN  H252  H   HCH2  0   0.262  -1.0902  -2.1754   -9.2053
 CBN  H26   H   H     0   0.228  -2.2673   0.1042  -10.8994
 CBN  H301  H   HCH3  0   0.231  -5.2529   0.2431   -9.2467
 CBN  H302  H   HCH3  0   0.237  -4.5329   0.4691  -10.8437
 CBN  H303  H   HCH3  0   0.233  -5.4382  -0.9989  -10.4665
 CBN  H341  H   HCH3  0   0.237  -2.7920  -2.3934   -8.1096
 CBN  H342  H   HCH3  0   0.238  -4.1667  -1.4179   -7.6083
 CBN  H343  H   HCH3  0   0.238  -4.3960  -2.7040   -8.7720
 CBN  HN1   H   HNH1  0   0.420   2.3895   1.0450   -4.9333
 CBN  H5    H   HOH1  0   0.491   0.7073   2.5644   -3.4198
 CBN  H9    H   HOH1  0   0.480   0.9649   1.7436  -11.0030
 CBN  H2    H   HCR5  0   0.260  -4.4237  -2.4276    7.2023
 CBN  HN2   H   HNR5  0   0.416  -3.0306   0.9165    5.0813
 CBN  H61   H   HCH3  0   0.256  -5.4234   2.1845    4.6681
 CBN  H62   H   HCH3  0   0.258  -5.4173   1.0352    3.3358
 CBN  H63   H   HCH3  0   0.258  -6.7538   1.0438    4.4828
 CBN  H11   H   HOH1  0   0.456   0.9979  -2.3634    4.1990
 CBN  H1    H   HCR5  0   0.254  -6.5066  -1.2297    5.9601

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
 CBN  C7   O1    single    1.409  0.020  1.409
 CBN  C7   H71   single    0.970  0.020  1.090
 CBN  C7   H72   single    0.970  0.020  1.090
 CBN  C7   H73   single    0.970  0.020  1.090
 CBN  C8   C24   single    1.531  0.020  1.531
 CBN  C8   H81   single    0.970  0.020  1.090
 CBN  C8   H82   single    0.970  0.020  1.090
 CBN  C8   H83   single    0.970  0.020  1.090
 CBN  C12  C24   single    1.523  0.020  1.523
 CBN  C12  H121  single    0.970  0.020  1.090
 CBN  C12  H122  single    0.970  0.020  1.090
 CBN  C12  H123  single    0.970  0.020  1.090
 CBN  C13  C21   single    1.537  0.020  1.537
 CBN  C13  C24   single    1.544  0.020  1.544
 CBN  C13  O1    single    1.405  0.020  1.405
 CBN  C13  H13   single    0.970  0.020  1.090
 CBN  C21  C22   single    1.524  0.020  1.524
 CBN  C21  O2    single    1.425  0.020  1.425
 CBN  C21  H21   single    0.970  0.020  1.090
 CBN  C22  C23   single    1.525  0.020  1.525
 CBN  C22  O11   single    1.398  0.020  1.398
 CBN  C22  H22   single    0.970  0.020  1.090
 CBN  C23  O3    single    1.391  0.020  1.391
 CBN  C23  O4    single    1.404  0.020  1.404
 CBN  C23  H23   single    0.970  0.020  1.090
 CBN  C24  O3    single    1.432  0.020  1.432
 CBN  CL1  C28   single    1.716  0.020  1.716
 CBN  C27  C28   aromatic  1.393  0.020  1.393
 CBN  C27  C35   aromatic  1.398  0.020  1.398
 CBN  C27  O4    single    1.341  0.020  1.341
 CBN  C28  C4    aromatic  1.389  0.020  1.389
 CBN  C4   C32   aromatic  1.393  0.020  1.393
 CBN  C4   O6    aromatic  1.342  0.020  1.342
 CBN  C11  C31   aromatic  1.438  0.020  1.438
 CBN  C11  O6    aromatic  1.368  0.020  1.368
 CBN  C11  O7    double    1.203  0.020  1.203
 CBN  C31  C9    aromatic  1.361  0.020  1.361
 CBN  C31  N1    single    1.405  0.020  1.405
 CBN  C9   C32   aromatic  1.440  0.020  1.440
 CBN  C9   O5    single    1.316  0.020  1.316
 CBN  C32  C33   aromatic  1.395  0.020  1.395
 CBN  C33  C35   aromatic  1.377  0.020  1.377
 CBN  C33  H33   single    0.930  0.020  1.080
 CBN  C35  H35   single    0.930  0.020  1.080
 CBN  C14  C15   single    1.482  0.020  1.482
 CBN  C14  N1    single    1.370  0.020  1.370
 CBN  C14  O8    double    1.217  0.020  1.217
 CBN  C15  C16   aromatic  1.396  0.020  1.396
 CBN  C15  C20   aromatic  1.393  0.020  1.393
 CBN  C16  C17   aromatic  1.384  0.020  1.384
 CBN  C16  H16   single    0.930  0.020  1.080
 CBN  C17  C18   aromatic  1.402  0.020  1.402
 CBN  C17  C25   single    1.508  0.020  1.508
 CBN  C18  C19   aromatic  1.393  0.020  1.393
 CBN  C18  O9    single    1.342  0.020  1.342
 CBN  C19  C20   aromatic  1.383  0.020  1.383
 CBN  C19  H19   single    0.930  0.020  1.080
 CBN  C20  H20   single    0.930  0.020  1.080
 CBN  C25  C26   single    1.504  0.020  1.504
 CBN  C25  H251  single    0.970  0.020  1.090
 CBN  C25  H252  single    0.970  0.020  1.090
 CBN  C26  C29   double    1.335  0.020  1.335
 CBN  C26  H26   single    0.930  0.020  1.080
 CBN  C29  C30   single    1.501  0.020  1.501
 CBN  C29  C34   single    1.499  0.020  1.499
 CBN  C30  H301  single    0.970  0.020  1.090
 CBN  C30  H302  single    0.970  0.020  1.090
 CBN  C30  H303  single    0.970  0.020  1.090
 CBN  C34  H341  single    0.970  0.020  1.090
 CBN  C34  H342  single    0.970  0.020  1.090
 CBN  C34  H343  single    0.970  0.020  1.090
 CBN  N1   HN1   single    0.890  0.020  1.040
 CBN  O2   C10   single    1.340  0.020  1.340
 CBN  O5   H5    single    0.850  0.020  0.980
 CBN  O9   H9    single    0.850  0.020  0.980
 CBN  C1   C2    aromatic  1.404  0.020  1.404
 CBN  C1   C5    aromatic  1.385  0.020  1.385
 CBN  C1   H1    single    0.930  0.020  1.080
 CBN  C2   C3    aromatic  1.381  0.020  1.381
 CBN  C2   H2    single    0.930  0.020  1.080
 CBN  C3   N2    aromatic  1.371  0.020  1.371
 CBN  C3   C10   single    1.447  0.020  1.447
 CBN  N2   C5    aromatic  1.350  0.020  1.350
 CBN  N2   HN2   single    0.860  0.020  1.020
 CBN  C5   C6    single    1.486  0.020  1.486
 CBN  C6   H61   single    0.970  0.020  1.090
 CBN  C6   H62   single    0.970  0.020  1.090
 CBN  C6   H63   single    0.970  0.020  1.090
 CBN  C10  O10   double    1.208  0.020  1.208
 CBN  O11  H11   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
 CBN  H73   C7   H72   108.14  3.000
 CBN  H73   C7   H71   107.94  3.000
 CBN  H72   C7   H71   108.52  3.000
 CBN  H73   C7   O1    112.93  3.000
 CBN  H72   C7   O1    111.70  3.000
 CBN  H71   C7   O1    107.47  3.000
 CBN  H83   C8   H82   107.79  3.000
 CBN  H83   C8   H81   107.22  3.000
 CBN  H82   C8   H81   107.39  3.000
 CBN  H83   C8   C24   109.56  3.000
 CBN  H82   C8   C24   110.40  3.000
 CBN  H81   C8   C24   114.25  3.000
 CBN  H123  C12  H122  108.20  3.000
 CBN  H123  C12  H121  108.40  3.000
 CBN  H122  C12  H121  107.62  3.000
 CBN  H123  C12  C24   112.27  3.000
 CBN  H122  C12  C24   110.16  3.000
 CBN  H121  C12  C24   110.05  3.000
 CBN  H13   C13  O1    110.76  3.000
 CBN  H13   C13  C24   107.67  3.000
 CBN  O1    C13  C24   108.66  3.000
 CBN  H13   C13  C21   108.91  3.000
 CBN  O1    C13  C21   107.37  3.000
 CBN  C24   C13  C21   113.50  3.000
 CBN  H21   C21  O2    109.14  3.000
 CBN  H21   C21  C22   108.95  3.000
 CBN  O2    C21  C22   109.59  3.000
 CBN  H21   C21  C13   109.00  3.000
 CBN  O2    C21  C13   109.31  3.000
 CBN  C22   C21  C13   110.82  3.000
 CBN  H22   C22  O11   112.06  3.000
 CBN  H22   C22  C23   107.67  3.000
 CBN  O11   C22  C23   111.83  3.000
 CBN  H22   C22  C21   106.87  3.000
 CBN  O11   C22  C21   108.66  3.000
 CBN  C23   C22  C21   109.62  3.000
 CBN  H23   C23  O4    109.05  3.000
 CBN  H23   C23  O3    112.34  3.000
 CBN  O4    C23  O3    107.26  3.000
 CBN  H23   C23  C22   110.30  3.000
 CBN  O4    C23  C22   106.59  3.000
 CBN  O3    C23  C22   111.07  3.000
 CBN  O3    C24  C13   109.39  3.000
 CBN  O3    C24  C12   105.57  3.000
 CBN  C13   C24  C12   110.47  3.000
 CBN  O3    C24  C8    110.97  3.000
 CBN  C13   C24  C8    112.02  3.000
 CBN  C12   C24  C8    108.22  3.000
 CBN  O4    C27  C35   124.23  3.000
 CBN  O4    C27  C28   116.09  3.000
 CBN  C35   C27  C28   119.68  3.000
 CBN  C4    C28  C27   119.92  3.000
 CBN  C4    C28  CL1   120.03  3.000
 CBN  C27   C28  CL1   120.04  3.000
 CBN  O6    C4   C32   122.04  3.000
 CBN  O6    C4   C28   117.45  3.000
 CBN  C32   C4   C28   120.51  3.000
 CBN  O7    C11  O6    117.08  3.000
 CBN  O7    C11  C31   126.25  3.000
 CBN  O6    C11  C31   116.68  3.000
 CBN  N1    C31  C9    119.85  3.000
 CBN  N1    C31  C11   118.88  3.000
 CBN  C9    C31  C11   121.26  3.000
 CBN  O5    C9   C32   116.63  3.000
 CBN  O5    C9   C31   123.32  3.000
 CBN  C32   C9   C31   120.05  3.000
 CBN  C33   C32  C9    124.09  3.000
 CBN  C33   C32  C4    119.05  3.000
 CBN  C9    C32  C4    116.86  3.000
 CBN  H33   C33  C35   119.14  3.000
 CBN  H33   C33  C32   120.03  3.000
 CBN  C35   C33  C32   120.83  3.000
 CBN  H35   C35  C33   119.25  3.000
 CBN  H35   C35  C27   120.74  3.000
 CBN  C33   C35  C27   120.00  3.000
 CBN  O8    C14  N1    121.31  3.000
 CBN  O8    C14  C15   122.51  3.000
 CBN  N1    C14  C15   116.18  3.000
 CBN  C20   C15  C16   118.48  3.000
 CBN  C20   C15  C14   123.20  3.000
 CBN  C16   C15  C14   118.30  3.000
 CBN  H16   C16  C17   118.52  3.000
 CBN  H16   C16  C15   119.15  3.000
 CBN  C17   C16  C15   122.33  3.000
 CBN  C25   C17  C18   121.22  3.000
 CBN  C25   C17  C16   120.69  3.000
 CBN  C18   C17  C16   118.07  3.000
 CBN  O9    C18  C19   122.15  3.000
 CBN  O9    C18  C17   117.43  3.000
 CBN  C19   C18  C17   120.42  3.000
 CBN  H19   C19  C20   119.67  3.000
 CBN  H19   C19  C18   120.04  3.000
 CBN  C20   C19  C18   120.29  3.000
 CBN  H20   C20  C19   118.08  3.000
 CBN  H20   C20  C15   121.51  3.000
 CBN  C19   C20  C15   120.40  3.000
 CBN  H252  C25  H251  106.04  3.000
 CBN  H252  C25  C26   110.96  3.000
 CBN  H251  C25  C26   109.18  3.000
 CBN  H252  C25  C17   108.55  3.000
 CBN  H251  C25  C17   110.12  3.000
 CBN  C26   C25  C17   111.83  3.000
 CBN  H26   C26  C29   117.76  3.000
 CBN  H26   C26  C25   115.29  3.000
 CBN  C29   C26  C25   126.94  3.000
 CBN  C34   C29  C30   114.28  3.000
 CBN  C34   C29  C26   124.88  3.000
 CBN  C30   C29  C26   120.84  3.000
 CBN  H303  C30  H302  107.96  3.000
 CBN  H303  C30  H301  106.41  3.000
 CBN  H302  C30  H301  108.05  3.000
 CBN  H303  C30  C29   110.85  3.000
 CBN  H302  C30  C29   112.27  3.000
 CBN  H301  C30  C29   111.06  3.000
 CBN  H343  C34  H342  106.36  3.000
 CBN  H343  C34  H341  107.87  3.000
 CBN  H342  C34  H341  107.49  3.000
 CBN  H343  C34  C29   110.78  3.000
 CBN  H342  C34  C29   110.13  3.000
 CBN  H341  C34  C29   113.88  3.000
 CBN  HN1   N1   C14   118.63  3.000
 CBN  HN1   N1   C31   117.26  3.000
 CBN  C14   N1   C31   119.89  3.000
 CBN  C13   O1   C7    114.45  3.000
 CBN  C10   O2   C21   119.51  3.000
 CBN  C24   O3   C23   115.78  3.000
 CBN  C27   O4   C23   119.72  3.000
 CBN  H5    O5   C9    110.16  3.000
 CBN  C11   O6   C4    123.11  3.000
 CBN  H9    O9   C18   110.75  3.000
 CBN  H1    C1   C5    125.33  3.000
 CBN  H1    C1   C2    127.05  3.000
 CBN  C5    C1   C2    107.62  3.000
 CBN  H2    C2   C3    125.63  3.000
 CBN  H2    C2   C1    127.13  3.000
 CBN  C3    C2   C1    107.25  3.000
 CBN  C10   C3   N2    124.74  3.000
 CBN  C10   C3   C2    127.95  3.000
 CBN  N2    C3   C2    107.31  3.000
 CBN  HN2   N2   C5    124.35  3.000
 CBN  HN2   N2   C3    125.32  3.000
 CBN  C5    N2   C3    110.33  3.000
 CBN  C6    C5   N2    122.33  3.000
 CBN  C6    C5   C1    130.18  3.000
 CBN  N2    C5   C1    107.49  3.000
 CBN  H63   C6   H62   107.83  3.000
 CBN  H63   C6   H61   107.98  3.000
 CBN  H62   C6   H61   107.47  3.000
 CBN  H63   C6   C5    110.18  3.000
 CBN  H62   C6   C5    111.55  3.000
 CBN  H61   C6   C5    111.67  3.000
 CBN  O10   C10  C3    123.96  3.000
 CBN  O10   C10  O2    124.30  3.000
 CBN  C3    C10  O2    111.73  3.000
 CBN  H11   O11  C22   108.69  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
 CBN  CONST_01  C32   C4   C28  C27     0.00   0.0  0
 CBN  CONST_02  O6    C4   C28  C27   180.00   0.0  0
 CBN  CONST_03  C32   C33  C35  C27     0.00   0.0  0
 CBN  CONST_04  C33   C35  C27  C28     0.00   0.0  0
 CBN  CONST_05  C9    C32  C4   C28   180.00   0.0  0
 CBN  CONST_06  C33   C32  C4   C28     0.00   0.0  0
 CBN  CONST_07  C11   O6   C4   C28   180.00   0.0  0
 CBN  CONST_08  C35   C27  C28  C4      0.00   0.0  0
 CBN  CONST_09  C31   C9   C32  C4      0.00   0.0  0
 CBN  CONST_10  C35   C33  C32  C4      0.00   0.0  0
 CBN  CONST_11  C31   C11  O6   C4      0.00   0.0  0
 CBN  CONST_12  C32   C9   C31  C11     0.00   0.0  0
 CBN  CONST_13  C32   C4   O6   C11     0.00   0.0  0
 CBN  CONST_14  C33   C32  C9   C31   180.00   0.0  0
 CBN  CONST_15  O6    C11  C31  C9      0.00   0.0  0
 CBN  CONST_16  O6    C4   C32  C9      0.00   0.0  0
 CBN  CONST_17  C35   C33  C32  C9    180.00   0.0  0
 CBN  CONST_18  O6    C4   C32  C33   180.00   0.0  0
 CBN  CONST_19  C18   C17  C16  C15     0.00   0.0  0
 CBN  CONST_20  C18   C19  C20  C15     0.00   0.0  0
 CBN  CONST_21  C19   C20  C15  C16     0.00   0.0  0
 CBN  CONST_22  C19   C18  C17  C16     0.00   0.0  0
 CBN  CONST_23  C20   C15  C16  C17     0.00   0.0  0
 CBN  CONST_24  C20   C19  C18  C17     0.00   0.0  0
 CBN  CONST_25  N2    C3   C2   C1      0.00   0.0  0
 CBN  CONST_26  C3    N2   C5   C1      0.00   0.0  0
 CBN  CONST_27  N2    C5   C1   C2      0.00   0.0  0
 CBN  CONST_28  C5    N2   C3   C2      0.00   0.0  0
 CBN  CONST_29  C5    C1   C2   C3      0.00   0.0  0
 CBN  CONST_30  C35   C27  C28  CL1   180.00   0.0  0
 CBN  CONST_31  C32   C4   C28  CL1   180.00   0.0  0
 CBN  CONST_32  O6    C4   C28  CL1     0.00   0.0  0
 CBN  CONST_33  O4    C27  C28  C4    180.00   0.0  0
 CBN  CONST_34  O5    C9   C32  C4    180.00   0.0  0
 CBN  CONST_35  O7    C11  O6   C4    180.00   0.0  0
 CBN  CONST_36  O5    C9   C31  C11   180.00   0.0  0
 CBN  CONST_37  O7    C11  C31  C9    180.00   0.0  0
 CBN  CONST_38  N1    C31  C9   C32   180.00   0.0  0
 CBN  CONST_39  O5    C9   C32  C33     0.00   0.0  0
 CBN  CONST_40  O4    C27  C35  C33   180.00   0.0  0
 CBN  CONST_41  C17   C16  C15  C14   180.00   0.0  0
 CBN  CONST_42  C19   C20  C15  C14   180.00   0.0  0
 CBN  CONST_43  C25   C17  C16  C15   180.00   0.0  0
 CBN  CONST_44  O9    C18  C17  C16   180.00   0.0  0
 CBN  CONST_45  C25   C17  C18  C19   180.00   0.0  0
 CBN  CONST_46  O9    C18  C19  C20   180.00   0.0  0
 CBN  CONST_47  O6    C11  C31  N1    180.00   0.0  0
 CBN  CONST_48  C10   C3   C2   C1    180.00   0.0  0
 CBN  CONST_49  C6    C5   C1   C2    180.00   0.0  0
 CBN  CONST_50  C6    C5   N2   C3    180.00   0.0  0
 CBN  CONST_51  C10   C3   N2   C5    180.00   0.0  0
 CBN  CONST_52  H33   C33  C35  C27   180.00   0.0  0
 CBN  CONST_53  H35   C35  C27  C28   180.00   0.0  0
 CBN  CONST_54  H19   C19  C20  C15   180.00   0.0  0
 CBN  CONST_55  H20   C20  C15  C16   180.00   0.0  0
 CBN  CONST_56  H16   C16  C17  C18   180.00   0.0  0
 CBN  CONST_57  HN2   N2   C5   C1    180.00   0.0  0
 CBN  CONST_58  H1    C1   C2   C3    180.00   0.0  0
 CBN  CONST_59  H2    C2   C3   N2    180.00   0.0  0
 CBN  CONST_60  C15   C14  N1   C31   180.00   0.0  0
 CBN  CONST_64  O8    C14  N1   C31     0.00   0.0  0
 CBN  Var_01    C28   C27  O4   C23  -155.20  30.0  3
 CBN  Var_02    C3    C10  O2   C21  -177.66  30.0  3
 CBN  Var_03    N1    C14  C15  C16   162.04  30.0  2
 CBN  Var_04    C26   C25  C17  C16   100.39  30.0  2
 CBN  Var_05    C2    C3   C10  O2   -178.81  30.0  1
 CBN  Var_06    H81   C8   C24  C13   -66.03  30.0  3
 CBN  Var_07    H121  C12  C24  C13  -175.47  30.0  3
 CBN  Var_08    H61   C6   C5   C1    130.27  30.0  2
 CBN  Var_09    C29   C26  C25  C17  -101.46  30.0  3
 CBN  Var_10    H71   C7   O1   C13  -177.88  30.0  3
 CBN  Var_11    C30   C29  C26  C25  -179.95   0.0  2
 CBN  Var_12    H301  C30  C29  C26  -123.05  30.0  3
 CBN  Var_13    H341  C34  C29  C26     0.07  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
 CBN  chir_01  C13  C21  C24  O1   positiv
 CBN  chir_02  C21  O2   C22  C13  negativ
 CBN  chir_03  C22  O11  C23  C21  negativ
 CBN  chir_04  C23  O3   O4   C22  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
 CBN  plan-1  C1   0.020
 CBN  plan-1  C2   0.020
 CBN  plan-1  C3   0.020
 CBN  plan-1  N2   0.020
 CBN  plan-1  C5   0.020
 CBN  plan-1  C6   0.020
 CBN  plan-1  C10  0.020
 CBN  plan-1  H2   0.020
 CBN  plan-1  HN2  0.020
 CBN  plan-1  H1   0.020
 CBN  plan-2  O2   0.020
 CBN  plan-2  C3   0.020
 CBN  plan-2  C10  0.020
 CBN  plan-2  O10  0.020
 CBN  plan-3  CL1  0.020
 CBN  plan-3  C27  0.020
 CBN  plan-3  C28  0.020
 CBN  plan-3  C4   0.020
 CBN  plan-3  C9   0.020
 CBN  plan-3  C32  0.020
 CBN  plan-3  C33  0.020
 CBN  plan-3  C35  0.020
 CBN  plan-3  O4   0.020
 CBN  plan-3  O6   0.020
 CBN  plan-3  H33  0.020
 CBN  plan-3  H35  0.020
 CBN  plan-4  C14  0.020
 CBN  plan-4  C15  0.020
 CBN  plan-4  C16  0.020
 CBN  plan-4  C17  0.020
 CBN  plan-4  C18  0.020
 CBN  plan-4  C19  0.020
 CBN  plan-4  C20  0.020
 CBN  plan-4  C25  0.020
 CBN  plan-4  O9   0.020
 CBN  plan-4  H16  0.020
 CBN  plan-4  H19  0.020
 CBN  plan-4  H20  0.020
 CBN  plan-5  C31  0.020
 CBN  plan-5  C14  0.020
 CBN  plan-5  C15  0.020
 CBN  plan-5  N1   0.020
 CBN  plan-5  O8   0.020
 CBN  plan-5  HN1  0.020
 CBN  plan-6  C11  0.020
 CBN  plan-6  C31  0.020
 CBN  plan-6  O6   0.020
 CBN  plan-6  O7   0.020
 CBN  plan-7  C25  0.020
 CBN  plan-7  C26  0.020
 CBN  plan-7  C29  0.020
 CBN  plan-7  C30  0.020
 CBN  plan-7  C34  0.020
 CBN  plan-7  H26  0.020

