# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 04:56:54 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
#
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
 RUT  RUT  '2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside'  ligand  73  43  .  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_RUT
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
 RUT  O1    O  O     0  -0.439  -1.3210  -3.2860   0.8366
 RUT  C1    C  CR6   0   0.310  -1.6039  -2.0112   0.5228
 RUT  C2    C  CR6   0   0.002  -2.1991  -1.7178  -0.6572
 RUT  O2    O  O2    0  -0.550  -2.5142  -0.4425  -0.9965
 RUT  C3    C  CR6   0   0.454  -2.6039  -2.7593  -1.5940
 RUT  O3    O  OC    0  -0.326  -3.2005  -2.4719  -2.6303
 RUT  C4    C  CR6   0   0.320  -2.4940  -5.2612  -1.9958
 RUT  O4    O  OH1   0  -0.611  -3.1142  -5.1042  -3.1646
 RUT  C5    C  CR16  0  -0.392  -2.1000  -6.5125  -1.5572
 RUT  C6    C  CR6   0   0.345  -1.4490  -6.6605  -0.3301
 RUT  O5    O  OH1   0  -0.649  -1.0554  -7.8550   0.1172
 RUT  C7    C  CR16  0  -0.433  -1.1871  -5.5588   0.4708
 RUT  C8    C  CR66  0   0.288  -1.5879  -4.3168   0.0136
 RUT  C9    C  CR66  0  -0.248  -2.2391  -4.1109  -1.2091
 RUT  C10   C  CR6   0   0.041  -1.1877  -1.0814   1.5741
 RUT  C11   C  CR16  0  -0.362  -0.0694  -1.3989   2.3528
 RUT  C12   C  CR6   0   0.289   0.3755  -0.5377   3.3386
 RUT  O6    O  OH1   0  -0.643   1.4527  -0.7959   4.1099
 RUT  C13   C  CR6   0   0.242  -0.2899   0.6791   3.5539
 RUT  O7    O  OH1   0  -0.622   0.1543   1.5630   4.4731
 RUT  C14   C  CR16  0  -0.294  -1.4263   0.9628   2.8126
 RUT  C15   C  CR16  0  -0.244  -1.8794   0.0979   1.8313
 RUT  C16   C  CH1   0   0.243  -1.6392   0.2496  -1.8541
 RUT  C17   C  CH1   0  -0.053  -2.4793   0.9652  -2.9074
 RUT  O8    O  OH1   0  -0.677  -3.1347   0.0755  -3.7707
 RUT  C18   C  CH1   0   0.022  -1.5618   1.8492  -3.7414
 RUT  O9    O  OH1   0  -0.699  -2.2867   2.6352  -4.6568
 RUT  C19   C  CH1   0  -0.011  -0.7750   2.7970  -2.8470
 RUT  O10   O  OH1   0  -0.629   0.1958   3.5012  -3.5822
 RUT  C20   C  CH1   0  -0.020  -0.0459   1.9959  -1.7660
 RUT  C21   C  CH2   0  -0.180   0.6009   2.9185  -0.7538
 RUT  O11   O  O2    0  -0.407  -0.9561   1.1695  -1.0615
 RUT  C22   C  CH1   0   0.209   1.7396   2.7025   1.3055
 RUT  O12   O  O2    0  -0.531   1.5125   2.1830   0.0373
 RUT  C23   C  CH1   0  -0.060   2.6699   1.7234   2.0124
 RUT  O13   O  OH1   0  -0.686   2.6659   2.0536   3.3888
 RUT  C24   C  CH1   0   0.063   4.0913   1.8031   1.4492
 RUT  O14   O  OH1   0  -0.666   4.9636   1.0345   2.2500
 RUT  C25   C  CH1   0  -0.026   4.5772   3.2420   1.4367
 RUT  O15   O  OH1   0  -0.722   5.8281   3.2787   0.7923
 RUT  C26   C  CH1   0  -0.064   3.5584   4.1167   0.6935
 RUT  C27   C  CH3   0  -0.691   3.9206   5.5869   0.7331
 RUT  O16   O  O2    0  -0.477   2.2720   3.9927   1.2871
 RUT  HO4   H  HOH1  0   0.485  -3.2176  -5.9576  -3.6031
 RUT  H5    H  HCR6  0   0.278  -2.2981  -7.3849  -2.1717
 RUT  HO5   H  HOH1  0   0.471  -1.2746  -8.5514  -0.5129
 RUT  H7    H  HCR6  0   0.266  -0.6853  -5.6629   1.4237
 RUT  H11   H  HCR6  0   0.248   0.4750  -2.3210   2.1850
 RUT  HO6   H  HOH1  0   0.475   1.8428  -1.6431   3.8683
 RUT  HO7   H  HOH1  0   0.492   1.1055   1.7284   4.3125
 RUT  H2    H  HCR6  0   0.267  -1.9504   1.8915   2.9991
 RUT  H1    H  HCR6  0   0.252  -2.7635   0.3606   1.2725
 RUT  H16   H  HCH1  0   0.248  -0.9373  -0.4517  -2.3389
 RUT  H17   H  HCH1  0   0.218  -3.1998   1.6054  -2.3703
 RUT  HO8   H  HOH1  0   0.452  -3.3285  -0.7554  -3.3026
 RUT  H18   H  HCH1  0   0.224  -0.8454   1.1992  -4.2645
 RUT  HO9   H  HOH1  0   0.455  -2.6497   2.0575  -5.3368
 RUT  H19   H  HCH1  0   0.223  -1.4795   3.4850  -2.3572
 RUT  H10   H  HOH1  0   0.424  -0.2517   3.9730  -4.2940
 RUT  H20   H  HCH1  0   0.235   0.7304   1.3788  -2.2422
 RUT  H211  H  HCH2  0   0.226  -0.1837   3.3723  -0.1347
 RUT  H212  H  HCH2  0   0.284   1.1152   3.7276  -1.2803
 RUT  H22   H  HCH1  0   0.230   0.7932   2.7976   1.8562
 RUT  H23   H  HCH1  0   0.239   2.2859   0.7080   1.8534
 RUT  H13   H  HOH1  0   0.447   3.3899   1.5685   3.8045
 RUT  H24   H  HCH1  0   0.250   4.0737   1.4333   0.4162
 RUT  H14   H  HOH1  0   0.452   4.8798   0.1105   1.9959
 RUT  H25   H  HCH1  0   0.276   4.6566   3.6015   2.4728
 RUT  H15   H  HOH1  0   0.439   6.2991   4.0632   1.0850
 RUT  H26   H  HCH1  0   0.297   3.5257   3.7872  -0.3543
 RUT  H271  H  HCH3  0   0.263   4.0103   5.9474   1.7598
 RUT  H272  H  HCH3  0   0.201   4.8661   5.7688   0.2235
 RUT  H273  H  HCH3  0   0.264   3.1636   6.1843   0.2249

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
 RUT  O1   C1    aromatic  1.343  0.020  1.343
 RUT  O1   C8    aromatic  1.346  0.020  1.346
 RUT  C1   C2    aromatic  1.354  0.020  1.354
 RUT  C1   C10   single    1.464  0.020  1.464
 RUT  C2   O2    single    1.357  0.020  1.357
 RUT  C2   C3    aromatic  1.458  0.020  1.458
 RUT  O2   C16   single    1.407  0.020  1.407
 RUT  C3   O3    double    1.230  0.020  1.230
 RUT  C3   C9    aromatic  1.452  0.020  1.452
 RUT  C4   O4    single    1.332  0.020  1.332
 RUT  C4   C5    aromatic  1.383  0.020  1.383
 RUT  C4   C9    aromatic  1.417  0.020  1.417
 RUT  O4   HO4   single    0.850  0.020  0.980
 RUT  C5   C6    aromatic  1.397  0.020  1.397
 RUT  C5   H5    single    0.930  0.020  1.080
 RUT  C6   O5    single    1.335  0.020  1.335
 RUT  C6   C7    aromatic  1.387  0.020  1.387
 RUT  O5   HO5   single    0.850  0.020  0.980
 RUT  C7   C8    aromatic  1.383  0.020  1.383
 RUT  C7   H7    single    0.930  0.020  1.080
 RUT  C8   C9    aromatic  1.401  0.020  1.401
 RUT  C10  C11   aromatic  1.399  0.020  1.399
 RUT  C10  C15   aromatic  1.391  0.020  1.391
 RUT  C11  C12   aromatic  1.383  0.020  1.383
 RUT  C11  H11   single    0.930  0.020  1.080
 RUT  C12  O6    single    1.350  0.020  1.350
 RUT  C12  C13   aromatic  1.404  0.020  1.404
 RUT  O6   HO6   single    0.850  0.020  0.980
 RUT  C13  O7    single    1.350  0.020  1.350
 RUT  C13  C14   aromatic  1.386  0.020  1.386
 RUT  O7   HO7   single    0.850  0.020  0.980
 RUT  C14  C15   aromatic  1.384  0.020  1.384
 RUT  C14  H2    single    0.930  0.020  1.080
 RUT  C15  H1    single    0.930  0.020  1.080
 RUT  C16  C17   single    1.526  0.020  1.526
 RUT  C16  O11   single    1.393  0.020  1.393
 RUT  C16  H16   single    0.970  0.020  1.090
 RUT  C17  O8    single    1.402  0.020  1.402
 RUT  C17  C18   single    1.523  0.020  1.523
 RUT  C17  H17   single    0.970  0.020  1.090
 RUT  O8   HO8   single    0.850  0.020  0.980
 RUT  C18  O9    single    1.408  0.020  1.408
 RUT  C18  C19   single    1.522  0.020  1.522
 RUT  C18  H18   single    0.970  0.020  1.090
 RUT  O9   HO9   single    0.850  0.020  0.980
 RUT  C19  O10   single    1.407  0.020  1.407
 RUT  C19  C20   single    1.530  0.020  1.530
 RUT  C19  H19   single    0.970  0.020  1.090
 RUT  O10  H10   single    0.850  0.020  0.980
 RUT  C20  C21   single    1.515  0.020  1.515
 RUT  C20  O11   single    1.417  0.020  1.417
 RUT  C20  H20   single    0.970  0.020  1.090
 RUT  C21  O12   single    1.413  0.020  1.413
 RUT  C21  H211  single    0.970  0.020  1.090
 RUT  C21  H212  single    0.970  0.020  1.090
 RUT  C22  O12   single    1.389  0.020  1.389
 RUT  C22  C23   single    1.524  0.020  1.524
 RUT  C22  O16   single    1.396  0.020  1.396
 RUT  C22  H22   single    0.970  0.020  1.090
 RUT  C23  O13   single    1.415  0.020  1.415
 RUT  C23  C24   single    1.531  0.020  1.531
 RUT  C23  H23   single    0.970  0.020  1.090
 RUT  O13  H13   single    0.850  0.020  0.980
 RUT  C24  O14   single    1.412  0.020  1.412
 RUT  C24  C25   single    1.519  0.020  1.519
 RUT  C24  H24   single    0.970  0.020  1.090
 RUT  O14  H14   single    0.850  0.020  0.980
 RUT  C25  O15   single    1.408  0.020  1.408
 RUT  C25  C26   single    1.535  0.020  1.535
 RUT  C25  H25   single    0.970  0.020  1.090
 RUT  O15  H15   single    0.850  0.020  0.980
 RUT  C26  C27   single    1.515  0.020  1.515
 RUT  C26  O16   single    1.422  0.020  1.422
 RUT  C26  H26   single    0.970  0.020  1.090
 RUT  C27  H271  single    0.970  0.020  1.090
 RUT  C27  H272  single    0.970  0.020  1.090
 RUT  C27  H273  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
 RUT  C8    O1   C1    122.85  3.000
 RUT  C10   C1   C2    127.83  3.000
 RUT  C10   C1   O1    112.04  3.000
 RUT  C2    C1   O1    120.13  3.000
 RUT  C3    C2   O2    116.50  3.000
 RUT  C3    C2   C1    121.82  3.000
 RUT  O2    C2   C1    121.59  3.000
 RUT  C16   O2   C2    118.05  3.000
 RUT  C9    C3   O3    124.26  3.000
 RUT  C9    C3   C2    115.14  3.000
 RUT  O3    C3   C2    120.60  3.000
 RUT  C9    C4   C5    120.48  3.000
 RUT  C9    C4   O4    118.37  3.000
 RUT  C5    C4   O4    121.15  3.000
 RUT  HO4   O4   C4    110.14  3.000
 RUT  H5    C5   C6    119.82  3.000
 RUT  H5    C5   C4    119.71  3.000
 RUT  C6    C5   C4    120.47  3.000
 RUT  C7    C6   O5    117.49  3.000
 RUT  C7    C6   C5    120.74  3.000
 RUT  O5    C6   C5    121.78  3.000
 RUT  HO5   O5   C6    111.11  3.000
 RUT  H7    C7   C8    120.80  3.000
 RUT  H7    C7   C6    121.31  3.000
 RUT  C8    C7   C6    117.89  3.000
 RUT  C9    C8   C7    123.74  3.000
 RUT  C9    C8   O1    120.90  3.000
 RUT  C7    C8   O1    115.36  3.000
 RUT  C8    C9   C4    116.69  3.000
 RUT  C8    C9   C3    119.02  3.000
 RUT  C4    C9   C3    124.29  3.000
 RUT  C15   C10  C11   119.13  3.000
 RUT  C15   C10  C1    122.00  3.000
 RUT  C11   C10  C1    118.87  3.000
 RUT  H11   C11  C12   118.60  3.000
 RUT  H11   C11  C10   120.55  3.000
 RUT  C12   C11  C10   120.84  3.000
 RUT  C13   C12  O6    117.17  3.000
 RUT  C13   C12  C11   119.79  3.000
 RUT  O6    C12  C11   123.03  3.000
 RUT  HO6   O6   C12   110.37  3.000
 RUT  C14   C13  O7    119.98  3.000
 RUT  C14   C13  C12   118.95  3.000
 RUT  O7    C13  C12   121.06  3.000
 RUT  HO7   O7   C13   108.57  3.000
 RUT  H2    C14  C15   119.97  3.000
 RUT  H2    C14  C13   118.71  3.000
 RUT  C15   C14  C13   121.31  3.000
 RUT  H1    C15  C14   118.91  3.000
 RUT  H1    C15  C10   121.22  3.000
 RUT  C14   C15  C10   119.86  3.000
 RUT  H16   C16  O11   110.95  3.000
 RUT  H16   C16  C17   110.17  3.000
 RUT  O11   C16  C17   110.67  3.000
 RUT  H16   C16  O2    110.52  3.000
 RUT  O11   C16  O2    106.43  3.000
 RUT  C17   C16  O2    108.00  3.000
 RUT  H17   C17  C18   108.86  3.000
 RUT  H17   C17  O8    111.26  3.000
 RUT  C18   C17  O8    108.23  3.000
 RUT  H17   C17  C16   107.20  3.000
 RUT  C18   C17  C16   108.58  3.000
 RUT  O8    C17  C16   112.63  3.000
 RUT  HO8   O8   C17   109.80  3.000
 RUT  H18   C18  C19   108.10  3.000
 RUT  H18   C18  O9    110.87  3.000
 RUT  C19   C18  O9    107.49  3.000
 RUT  H18   C18  C17   108.05  3.000
 RUT  C19   C18  C17   110.55  3.000
 RUT  O9    C18  C17   111.72  3.000
 RUT  HO9   O9   C18   108.56  3.000
 RUT  H19   C19  C20   108.54  3.000
 RUT  H19   C19  O10   111.21  3.000
 RUT  C20   C19  O10   107.60  3.000
 RUT  H19   C19  C18   108.67  3.000
 RUT  C20   C19  C18   109.59  3.000
 RUT  O10   C19  C18   111.18  3.000
 RUT  H10   O10  C19   108.09  3.000
 RUT  H20   C20  O11   109.96  3.000
 RUT  H20   C20  C21   109.25  3.000
 RUT  O11   C20  C21   107.30  3.000
 RUT  H20   C20  C19   108.91  3.000
 RUT  O11   C20  C19   110.51  3.000
 RUT  C21   C20  C19   110.89  3.000
 RUT  H212  C21  H211  107.56  3.000
 RUT  H212  C21  O12   110.55  3.000
 RUT  H211  C21  O12   111.13  3.000
 RUT  H212  C21  C20   109.25  3.000
 RUT  H211  C21  C20   108.88  3.000
 RUT  O12   C21  C20   109.42  3.000
 RUT  C20   O11  C16   114.66  3.000
 RUT  H22   C22  O16   104.77  3.000
 RUT  H22   C22  C23   110.41  3.000
 RUT  O16   C22  C23   111.54  3.000
 RUT  H22   C22  O12   110.43  3.000
 RUT  O16   C22  O12   113.33  3.000
 RUT  C23   C22  O12   106.43  3.000
 RUT  C22   O12  C21   114.95  3.000
 RUT  H23   C23  C24   108.65  3.000
 RUT  H23   C23  O13   110.85  3.000
 RUT  C24   C23  O13   110.37  3.000
 RUT  H23   C23  C22   108.28  3.000
 RUT  C24   C23  C22   111.26  3.000
 RUT  O13   C23  C22   107.42  3.000
 RUT  H13   O13  C23   107.41  3.000
 RUT  H24   C24  C25   108.46  3.000
 RUT  H24   C24  O14   111.12  3.000
 RUT  C25   C24  O14   108.83  3.000
 RUT  H24   C24  C23   108.29  3.000
 RUT  C25   C24  C23   110.45  3.000
 RUT  O14   C24  C23   109.67  3.000
 RUT  H14   O14  C24   108.62  3.000
 RUT  H25   C25  C26   108.54  3.000
 RUT  H25   C25  O15   111.02  3.000
 RUT  C26   C25  O15   110.69  3.000
 RUT  H25   C25  C24   108.97  3.000
 RUT  C26   C25  C24   109.36  3.000
 RUT  O15   C25  C24   108.23  3.000
 RUT  H15   O15  C25   108.51  3.000
 RUT  H26   C26  O16   110.18  3.000
 RUT  H26   C26  C27   108.85  3.000
 RUT  O16   C26  C27   106.85  3.000
 RUT  H26   C26  C25   108.09  3.000
 RUT  O16   C26  C25   110.40  3.000
 RUT  C27   C26  C25   112.45  3.000
 RUT  H273  C27  H272  107.05  3.000
 RUT  H273  C27  H271  108.33  3.000
 RUT  H272  C27  H271  108.27  3.000
 RUT  H273  C27  C26   110.72  3.000
 RUT  H272  C27  C26   110.94  3.000
 RUT  H271  C27  C26   111.39  3.000
 RUT  C26   O16  C22   115.53  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
 RUT  CONST_01  C3    C2   C1   O1     0.00   0.0  0
 RUT  CONST_04  C6    C7   C8   O1   180.00   0.0  0
 RUT  CONST_05  C3    C9   C8   O1     0.00   0.0  0
 RUT  CONST_06  C4    C9   C8   O1   180.00   0.0  0
 RUT  CONST_07  C7    C8   O1   C1   180.00   0.0  0
 RUT  CONST_08  C9    C8   O1   C1     0.00   0.0  0
 RUT  CONST_09  C9    C3   C2   C1     0.00   0.0  0
 RUT  CONST_10  C12   C11  C10  C1   180.00   0.0  0
 RUT  CONST_11  C14   C15  C10  C1   180.00   0.0  0
 RUT  CONST_12  C8    O1   C1   C2     0.00   0.0  0
 RUT  CONST_15  C4    C9   C3   C2   180.00   0.0  0
 RUT  CONST_16  C8    C9   C3   C2     0.00   0.0  0
 RUT  CONST_17  C10   C1   C2   C3   180.00   0.0  0
 RUT  CONST_18  C5    C4   C9   C3   180.00   0.0  0
 RUT  CONST_19  C7    C8   C9   C3   180.00   0.0  0
 RUT  CONST_20  C7    C6   C5   C4     0.00   0.0  0
 RUT  CONST_21  C7    C8   C9   C4     0.00   0.0  0
 RUT  CONST_22  C8    C9   C4   C5     0.00   0.0  0
 RUT  CONST_23  C8    C7   C6   C5     0.00   0.0  0
 RUT  CONST_24  C9    C4   C5   C6     0.00   0.0  0
 RUT  CONST_25  C9    C8   C7   C6     0.00   0.0  0
 RUT  CONST_26  C10   C1   O1   C8   180.00   0.0  0
 RUT  CONST_27  C13   C12  C11  C10    0.00   0.0  0
 RUT  CONST_28  C13   C14  C15  C10    0.00   0.0  0
 RUT  CONST_29  C14   C15  C10  C11    0.00   0.0  0
 RUT  CONST_30  C14   C13  C12  C11    0.00   0.0  0
 RUT  CONST_31  C15   C10  C11  C12    0.00   0.0  0
 RUT  CONST_32  C15   C14  C13  C12    0.00   0.0  0
 RUT  CONST_33  O2    C2   C1   O1   180.00   0.0  0
 RUT  CONST_34  O3    C3   C2   C1   180.00   0.0  0
 RUT  CONST_35  C10   C1   C2   O2     0.00   0.0  0
 RUT  CONST_36  C9    C3   C2   O2   180.00   0.0  0
 RUT  CONST_37  O4    C4   C9   C3     0.00   0.0  0
 RUT  CONST_38  C4    C9   C3   O3     0.00   0.0  0
 RUT  CONST_39  C8    C9   C3   O3   180.00   0.0  0
 RUT  CONST_40  O5    C6   C5   C4   180.00   0.0  0
 RUT  CONST_41  C6    C5   C4   O4   180.00   0.0  0
 RUT  CONST_42  C8    C9   C4   O4   180.00   0.0  0
 RUT  CONST_43  C8    C7   C6   O5   180.00   0.0  0
 RUT  CONST_44  O6    C12  C11  C10  180.00   0.0  0
 RUT  CONST_45  O7    C13  C12  C11  180.00   0.0  0
 RUT  CONST_46  C14   C13  C12  O6   180.00   0.0  0
 RUT  CONST_47  C15   C14  C13  O7   180.00   0.0  0
 RUT  CONST_48  H7    C7   C8   O1     0.00   0.0  0
 RUT  CONST_49  H11   C11  C10  C1     0.00   0.0  0
 RUT  CONST_50  H1    C15  C10  C1     0.00   0.0  0
 RUT  CONST_51  H5    C5   C6   C7   180.00   0.0  0
 RUT  CONST_52  H2    C14  C15  C10  180.00   0.0  0
 RUT  Var_01    H211  C21  O12  C22  -33.56  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
 RUT  chir_01  C16  O2   C17  O11  negativ
 RUT  chir_02  C17  O8   C16  C18  negativ
 RUT  chir_03  C18  O9   C17  C19  positiv
 RUT  chir_04  C19  O10  C18  C20  negativ
 RUT  chir_05  C20  O11  C19  C21  negativ
 RUT  chir_06  C22  O16  O12  C23  negativ
 RUT  chir_07  C23  O13  C22  C24  negativ
 RUT  chir_08  C24  O14  C23  C25  negativ
 RUT  chir_09  C25  O15  C24  C26  positiv
 RUT  chir_10  C26  O16  C25  C27  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
 RUT  plan-1  C1   0.020
 RUT  plan-1  C10  0.020
 RUT  plan-1  C11  0.020
 RUT  plan-1  C12  0.020
 RUT  plan-1  O6   0.020
 RUT  plan-1  C13  0.020
 RUT  plan-1  O7   0.020
 RUT  plan-1  C14  0.020
 RUT  plan-1  C15  0.020
 RUT  plan-1  H11  0.020
 RUT  plan-1  H2   0.020
 RUT  plan-1  H1   0.020
 RUT  plan-2  O1   0.020
 RUT  plan-2  C3   0.020
 RUT  plan-2  C4   0.020
 RUT  plan-2  O4   0.020
 RUT  plan-2  C5   0.020
 RUT  plan-2  C6   0.020
 RUT  plan-2  O5   0.020
 RUT  plan-2  C7   0.020
 RUT  plan-2  C8   0.020
 RUT  plan-2  C9   0.020
 RUT  plan-2  H5   0.020
 RUT  plan-2  H7   0.020
 RUT  plan-3  C2   0.020
 RUT  plan-3  C3   0.020
 RUT  plan-3  O3   0.020
 RUT  plan-3  C9   0.020

