# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 16:18:31 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)C3)c4ccc(O)cc4
#
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
 9RO  9RO  "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol"
  ligand  82  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9RO
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
 9RO  O36  O  OH1   0  -0.634  -10.6377   1.8303  -2.4517
 9RO  C33  C  CR6   0   0.340   -9.6711   1.3553  -1.6382
 9RO  C32  C  CR16  0  -0.370   -9.5911   0.0171  -1.2669
 9RO  C31  C  CR16  0  -0.304   -8.5710  -0.4069  -0.4255
 9RO  C34  C  CR16  0  -0.324   -8.7221   2.2564  -1.1566
 9RO  C35  C  CR16  0  -0.283   -7.7084   1.8140  -0.3237
 9RO  C30  C  CR6   0   0.079   -7.6125   0.4757   0.0532
 9RO  C27  C  CH1   0   0.007   -6.4750  -0.0111   0.9218
 9RO  O28  O  O2    0  -0.486   -6.2295   0.8478   2.0111
 9RO  C29  C  CH3   0  -0.400   -7.2546   0.8514   2.9729
 9RO  C26  C  CH2   0  -0.437   -5.1842  -0.1351   0.1208
 9RO  C25  C  CH2   0  -0.429   -4.0272  -0.7498   0.8997
 9RO  C24  C  CH2   0  -0.409   -2.7920  -0.9396   0.0248
 9RO  C21  C  CH1   0  -0.232   -1.5337  -1.4082   0.7718
 9RO  C22  C  CH3   0  -0.673   -1.7620  -2.7900   1.3794
 9RO  C20  C  CH1   0  -0.164   -0.3263  -1.3489  -0.1768
 9RO  C16  C  CT    0  -0.061    1.0583  -1.8126   0.3369
 9RO  C23  C  CH3   0  -0.679    1.3482  -1.2223   1.7190
 9RO  C15  C  CH2   0  -0.418    1.3113  -3.3230   0.3225
 9RO  C14  C  CH2   0  -0.433    2.7876  -3.6530   0.5431
 9RO  C13  C  CH2   0  -0.506    3.7109  -2.9215  -0.4383
 9RO  C19  C  CH2   0  -0.446   -0.0625   0.0945  -0.6845
 9RO  C18  C  CH2   0  -0.454    1.4568   0.2406  -0.8896
 9RO  C17  C  CH1   0  -0.246    1.9771  -1.1797  -0.7406
 9RO  C12  C  C     0   0.158    3.4254  -1.4447  -0.4741
 9RO  C11  C  C1    0  -0.367    4.3274  -0.4693  -0.2780
 9RO  C10  C  C1    0  -0.330    5.7353  -0.6507   0.0247
 9RO  C4   C  C     0   0.115    6.6375   0.3139   0.2628
 9RO  C3   C  CH2   0  -0.511    8.0650  -0.0222   0.5824
 9RO  C2   C  CH1   0  -0.002    9.0248   0.6739  -0.3810
 9RO  O9   O  OH1   0  -0.664    8.8354   0.0980  -1.6588
 9RO  C5   C  CH2   0  -0.527    6.3606   1.7898   0.2382
 9RO  C6   C  CH1   0   0.048    7.3054   2.5040  -0.7358
 9RO  O8   O  OH1   0  -0.664    7.0283   3.8798  -0.6760
 9RO  C1   C  C     0   0.066    8.7323   2.1543  -0.3902
 9RO  C7   C  C2    0  -0.604    9.6573   3.0504  -0.0646
 9RO  H1   H  HOH1  0   0.473  -11.2340   1.1193  -2.7112
 9RO  H2   H  HCR6  0   0.268  -10.3246  -0.6955  -1.6272
 9RO  H3   H  HCR6  0   0.251   -8.5290  -1.4519  -0.1396
 9RO  H4   H  HCR6  0   0.260   -8.7819   3.3004  -1.4386
 9RO  H5   H  HCR6  0   0.248   -6.9836   2.5311   0.0434
 9RO  H6   H  HCH1  0   0.207   -6.7409  -1.0141   1.2967
 9RO  H7   H  HCH3  0   0.233   -6.9136   1.4454   3.8204
 9RO  H8   H  HCH3  0   0.206   -8.1844   1.2919   2.5977
 9RO  H9   H  HCH3  0   0.203   -7.4817  -0.1605   3.3291
 9RO  H10  H  HCH2  0   0.230   -5.3997  -0.7527  -0.7564
 9RO  H11  H  HCH2  0   0.223   -4.8989   0.8500  -0.2652
 9RO  H12  H  HCH2  0   0.217   -3.7687  -0.1149   1.7518
 9RO  H13  H  HCH2  0   0.214   -4.3551  -1.7064   1.3174
 9RO  H14  H  HCH2  0   0.204   -3.0140  -1.6554  -0.7763
 9RO  H15  H  HCH2  0   0.229   -2.5836   0.0121  -0.4729
 9RO  H16  H  HCH1  0   0.203   -1.3582  -0.6975   1.5901
 9RO  H17  H  HCH3  0   0.211   -1.8400  -3.5543   0.6018
 9RO  H18  H  HCH3  0   0.229   -0.9588  -3.0824   2.0538
 9RO  H19  H  HCH3  0   0.234   -2.6835  -2.8191   1.9613
 9RO  H20  H  HCH1  0   0.205   -0.5693  -1.9842  -1.0412
 9RO  H21  H  HCH3  0   0.230    0.7654  -1.7280   2.4902
 9RO  H22  H  HCH3  0   0.235    2.3985  -1.3196   1.9957
 9RO  H23  H  HCH3  0   0.231    1.1027  -0.1604   1.7762
 9RO  H24  H  HCH2  0   0.232    0.7152  -3.8388   1.0764
 9RO  H25  H  HCH2  0   0.211    0.9953  -3.7212  -0.6495
 9RO  H26  H  HCH2  0   0.222    3.0772  -3.4005   1.5667
 9RO  H27  H  HCH2  0   0.233    2.9406  -4.7302   0.4430
 9RO  H28  H  HCH2  0   0.245    4.7503  -3.1413  -0.1973
 9RO  H29  H  HCH2  0   0.231    3.5326  -3.3223  -1.4436
 9RO  H30  H  HCH2  0   0.232   -0.6082   0.2952  -1.6071
 9RO  H31  H  HCH2  0   0.221   -0.4215   0.8224   0.0479
 9RO  H32  H  HCH2  0   0.234    1.7132   0.6690  -1.8597
 9RO  H33  H  HCH2  0   0.221    1.8840   0.9024  -0.1336
 9RO  H34  H  HCH1  0   0.230    1.7288  -1.7109  -1.6729
 9RO  H35  H  H     0   0.228    3.9739   0.5531  -0.3471
 9RO  H36  H  H     0   0.230    6.0972  -1.6723   0.0814
 9RO  H37  H  HCH2  0   0.248    8.3088   0.3245   1.5929
 9RO  H38  H  HCH2  0   0.252    8.2336  -1.1017   0.5645
 9RO  H39  H  HCH1  0   0.226   10.0529   0.5147  -0.0305
 9RO  H40  H  HOH1  0   0.451    9.4437   0.5255  -2.2704
 9RO  H41  H  HCH2  0   0.257    5.3299   2.0146  -0.0355
 9RO  H42  H  HCH2  0   0.244    6.5292   2.2023   1.2408
 9RO  H43  H  HCH1  0   0.221    7.0945   2.1144  -1.7416
 9RO  H44  H  HOH1  0   0.454    7.4884   4.3153  -1.4006
 9RO  H45  H  H     0   0.238    9.4570   4.1132  -0.0290
 9RO  H46  H  H     0   0.240   10.6643   2.7427   0.1899

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
 9RO  C7   C1   double    1.328  0.020  1.328
 9RO  O8   C6   single    1.405  0.020  1.405
 9RO  C1   C6   single    1.509  0.020  1.509
 9RO  C1   C2   single    1.509  0.020  1.509
 9RO  C6   C5   single    1.533  0.020  1.533
 9RO  C2   O9   single    1.414  0.020  1.414
 9RO  C2   C3   single    1.528  0.020  1.528
 9RO  C5   C4   single    1.502  0.020  1.502
 9RO  C3   C4   single    1.501  0.020  1.501
 9RO  C4   C10  double    1.342  0.020  1.342
 9RO  C10  C11  single    1.451  0.020  1.451
 9RO  C11  C12  double    1.343  0.020  1.343
 9RO  C12  C17  single    1.496  0.020  1.496
 9RO  C12  C13  single    1.505  0.020  1.505
 9RO  C18  C17  single    1.520  0.020  1.520
 9RO  C18  C19  single    1.540  0.020  1.540
 9RO  C29  O28  single    1.406  0.020  1.406
 9RO  C23  C16  single    1.531  0.020  1.531
 9RO  C17  C16  single    1.551  0.020  1.551
 9RO  C19  C20  single    1.553  0.020  1.553
 9RO  C13  C14  single    1.533  0.020  1.533
 9RO  C16  C20  single    1.548  0.020  1.548
 9RO  C16  C15  single    1.531  0.020  1.531
 9RO  O28  C27  single    1.409  0.020  1.409
 9RO  C26  C25  single    1.524  0.020  1.524
 9RO  C26  C27  single    1.524  0.020  1.524
 9RO  C14  C15  single    1.529  0.020  1.529
 9RO  C24  C25  single    1.526  0.020  1.526
 9RO  C24  C21  single    1.536  0.020  1.536
 9RO  C20  C21  single    1.537  0.020  1.537
 9RO  C27  C30  single    1.512  0.020  1.512
 9RO  C21  C22  single    1.527  0.020  1.527
 9RO  C30  C31  aromatic  1.388  0.020  1.388
 9RO  C30  C35  aromatic  1.394  0.020  1.394
 9RO  C31  C32  aromatic  1.389  0.020  1.389
 9RO  C35  C34  aromatic  1.385  0.020  1.385
 9RO  C32  C33  aromatic  1.391  0.020  1.391
 9RO  C34  C33  aromatic  1.394  0.020  1.394
 9RO  C33  O36  single    1.350  0.020  1.350
 9RO  O36  H1   single    0.850  0.020  0.980
 9RO  C32  H2   single    0.930  0.020  1.080
 9RO  C31  H3   single    0.930  0.020  1.080
 9RO  C34  H4   single    0.930  0.020  1.080
 9RO  C35  H5   single    0.930  0.020  1.080
 9RO  C27  H6   single    0.970  0.020  1.090
 9RO  C29  H7   single    0.970  0.020  1.090
 9RO  C29  H8   single    0.970  0.020  1.090
 9RO  C29  H9   single    0.970  0.020  1.090
 9RO  C26  H10  single    0.970  0.020  1.090
 9RO  C26  H11  single    0.970  0.020  1.090
 9RO  C25  H12  single    0.970  0.020  1.090
 9RO  C25  H13  single    0.970  0.020  1.090
 9RO  C24  H14  single    0.970  0.020  1.090
 9RO  C24  H15  single    0.970  0.020  1.090
 9RO  C21  H16  single    0.970  0.020  1.090
 9RO  C22  H17  single    0.970  0.020  1.090
 9RO  C22  H18  single    0.970  0.020  1.090
 9RO  C22  H19  single    0.970  0.020  1.090
 9RO  C20  H20  single    0.970  0.020  1.090
 9RO  C23  H21  single    0.970  0.020  1.090
 9RO  C23  H22  single    0.970  0.020  1.090
 9RO  C23  H23  single    0.970  0.020  1.090
 9RO  C15  H24  single    0.970  0.020  1.090
 9RO  C15  H25  single    0.970  0.020  1.090
 9RO  C14  H26  single    0.970  0.020  1.090
 9RO  C14  H27  single    0.970  0.020  1.090
 9RO  C13  H28  single    0.970  0.020  1.090
 9RO  C13  H29  single    0.970  0.020  1.090
 9RO  C19  H30  single    0.970  0.020  1.090
 9RO  C19  H31  single    0.970  0.020  1.090
 9RO  C18  H32  single    0.970  0.020  1.090
 9RO  C18  H33  single    0.970  0.020  1.090
 9RO  C17  H34  single    0.970  0.020  1.090
 9RO  C11  H35  single    0.930  0.020  1.080
 9RO  C10  H36  single    0.930  0.020  1.080
 9RO  C3   H37  single    0.970  0.020  1.090
 9RO  C3   H38  single    0.970  0.020  1.090
 9RO  C2   H39  single    0.970  0.020  1.090
 9RO  O9   H40  single    0.850  0.020  0.980
 9RO  C5   H41  single    0.970  0.020  1.090
 9RO  C5   H42  single    0.970  0.020  1.090
 9RO  C6   H43  single    0.970  0.020  1.090
 9RO  O8   H44  single    0.850  0.020  0.980
 9RO  C7   H45  single    0.930  0.020  1.080
 9RO  C7   H46  single    0.930  0.020  1.080

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
 9RO  H1   O36  C33  110.24  3.000
 9RO  C34  C33  C32  119.36  3.000
 9RO  C34  C33  O36  117.92  3.000
 9RO  C32  C33  O36  122.72  3.000
 9RO  H2   C32  C31  119.84  3.000
 9RO  H2   C32  C33  120.31  3.000
 9RO  C31  C32  C33  119.85  3.000
 9RO  H3   C31  C30  119.67  3.000
 9RO  H3   C31  C32  118.85  3.000
 9RO  C30  C31  C32  121.47  3.000
 9RO  H4   C34  C35  120.33  3.000
 9RO  H4   C34  C33  119.69  3.000
 9RO  C35  C34  C33  119.97  3.000
 9RO  H5   C35  C30  119.85  3.000
 9RO  H5   C35  C34  118.82  3.000
 9RO  C30  C35  C34  121.32  3.000
 9RO  C27  C30  C35  121.09  3.000
 9RO  C35  C30  C31  118.02  3.000
 9RO  C27  C30  C31  120.86  3.000
 9RO  H6   C27  C26  107.98  3.000
 9RO  H6   C27  O28  109.48  3.000
 9RO  C26  C27  O28  107.96  3.000
 9RO  H6   C27  C30  107.85  3.000
 9RO  C26  C27  C30  111.19  3.000
 9RO  O28  C27  C30  112.28  3.000
 9RO  C29  O28  C27  113.80  3.000
 9RO  H9   C29  H8   107.85  3.000
 9RO  H9   C29  H7   108.37  3.000
 9RO  H8   C29  H7   108.23  3.000
 9RO  H9   C29  O28  111.78  3.000
 9RO  H8   C29  O28  112.69  3.000
 9RO  H7   C29  O28  107.78  3.000
 9RO  H11  C26  H10  106.04  3.000
 9RO  H11  C26  C25  110.18  3.000
 9RO  H10  C26  C25  109.36  3.000
 9RO  H11  C26  C27  109.41  3.000
 9RO  H10  C26  C27  107.48  3.000
 9RO  C25  C26  C27  114.02  3.000
 9RO  H13  C25  H12  106.32  3.000
 9RO  H13  C25  C24  110.66  3.000
 9RO  H12  C25  C24  109.13  3.000
 9RO  H13  C25  C26  108.68  3.000
 9RO  H12  C25  C26  110.09  3.000
 9RO  C24  C25  C26  111.82  3.000
 9RO  H15  C24  H14  105.90  3.000
 9RO  H15  C24  C21  109.30  3.000
 9RO  H14  C24  C21  108.76  3.000
 9RO  H15  C24  C25  107.88  3.000
 9RO  H14  C24  C25  109.64  3.000
 9RO  C21  C24  C25  114.98  3.000
 9RO  H16  C21  C20  108.03  3.000
 9RO  H16  C21  C22  108.25  3.000
 9RO  C20  C21  C22  113.46  3.000
 9RO  H16  C21  C24  107.20  3.000
 9RO  C22  C21  C24  110.31  3.000
 9RO  C20  C21  C24  109.37  3.000
 9RO  H19  C22  H18  106.60  3.000
 9RO  H19  C22  H17  107.49  3.000
 9RO  H18  C22  H17  107.79  3.000
 9RO  H19  C22  C21  111.28  3.000
 9RO  H18  C22  C21  112.29  3.000
 9RO  H17  C22  C21  111.13  3.000
 9RO  H20  C20  C19  108.52  3.000
 9RO  H20  C20  C16  106.58  3.000
 9RO  C19  C20  C16  103.60  3.000
 9RO  H20  C20  C21  106.81  3.000
 9RO  C16  C20  C21  119.10  3.000
 9RO  C19  C20  C21  111.79  3.000
 9RO  C17  C16  C15  107.34  3.000
 9RO  C15  C16  C23  110.95  3.000
 9RO  C17  C16  C23  110.96  3.000
 9RO  C15  C16  C20  116.11  3.000
 9RO  C17  C16  C20  100.20  3.000
 9RO  C23  C16  C20  110.71  3.000
 9RO  H23  C23  H22  106.87  3.000
 9RO  H23  C23  H21  107.09  3.000
 9RO  H22  C23  H21  107.09  3.000
 9RO  H23  C23  C16  112.33  3.000
 9RO  H22  C23  C16  112.15  3.000
 9RO  H21  C23  C16  111.00  3.000
 9RO  H25  C15  H24  106.46  3.000
 9RO  H25  C15  C14  109.13  3.000
 9RO  H24  C15  C14  109.02  3.000
 9RO  H25  C15  C16  108.59  3.000
 9RO  H24  C15  C16  111.69  3.000
 9RO  C14  C15  C16  111.78  3.000
 9RO  H27  C14  H26  106.05  3.000
 9RO  H27  C14  C13  109.11  3.000
 9RO  H26  C14  C13  109.24  3.000
 9RO  H27  C14  C15  109.56  3.000
 9RO  H26  C14  C15  109.94  3.000
 9RO  C13  C14  C15  112.72  3.000
 9RO  H29  C13  H28  106.51  3.000
 9RO  H29  C13  C12  107.82  3.000
 9RO  H28  C13  C12  112.60  3.000
 9RO  H29  C13  C14  108.33  3.000
 9RO  H28  C13  C14  109.68  3.000
 9RO  C12  C13  C14  111.67  3.000
 9RO  H31  C19  H30  106.26  3.000
 9RO  H31  C19  C18  110.49  3.000
 9RO  H30  C19  C18  111.32  3.000
 9RO  H31  C19  C20  110.13  3.000
 9RO  H30  C19  C20  111.26  3.000
 9RO  C18  C19  C20  107.42  3.000
 9RO  H33  C18  H32  106.60  3.000
 9RO  H33  C18  C17  111.38  3.000
 9RO  H32  C18  C17  111.94  3.000
 9RO  H33  C18  C19  110.57  3.000
 9RO  H32  C18  C19  112.80  3.000
 9RO  C17  C18  C19  103.65  3.000
 9RO  H34  C17  C12  106.47  3.000
 9RO  H34  C17  C18  106.89  3.000
 9RO  C12  C17  C18  120.96  3.000
 9RO  H34  C17  C16  104.93  3.000
 9RO  C18  C17  C16  104.28  3.000
 9RO  C12  C17  C16  112.17  3.000
 9RO  C11  C12  C17  123.19  3.000
 9RO  C17  C12  C13  111.21  3.000
 9RO  C11  C12  C13  125.59  3.000
 9RO  H35  C11  C10  116.58  3.000
 9RO  H35  C11  C12  117.18  3.000
 9RO  C10  C11  C12  126.24  3.000
 9RO  H36  C10  C4   116.31  3.000
 9RO  H36  C10  C11  116.87  3.000
 9RO  C4   C10  C11  126.81  3.000
 9RO  C5   C4   C3   113.51  3.000
 9RO  C3   C4   C10  121.07  3.000
 9RO  C5   C4   C10  125.42  3.000
 9RO  H38  C3   H37  107.06  3.000
 9RO  H38  C3   C2   110.05  3.000
 9RO  H37  C3   C2   107.31  3.000
 9RO  H38  C3   C4   111.38  3.000
 9RO  H37  C3   C4   109.70  3.000
 9RO  C2   C3   C4   111.17  3.000
 9RO  H39  C2   C1   109.01  3.000
 9RO  H39  C2   O9   110.79  3.000
 9RO  C1   C2   O9   111.59  3.000
 9RO  H39  C2   C3   108.72  3.000
 9RO  O9   C2   C3   107.46  3.000
 9RO  C1   C2   C3   109.21  3.000
 9RO  H40  O9   C2   107.97  3.000
 9RO  H42  C5   H41  107.29  3.000
 9RO  H42  C5   C6   108.10  3.000
 9RO  H41  C5   C6   109.10  3.000
 9RO  H42  C5   C4   109.04  3.000
 9RO  H41  C5   C4   112.40  3.000
 9RO  C6   C5   C4   110.76  3.000
 9RO  H43  C6   C1   107.99  3.000
 9RO  H43  C6   O8   110.39  3.000
 9RO  C1   C6   O8   113.81  3.000
 9RO  H43  C6   C5   107.33  3.000
 9RO  C1   C6   C5   109.22  3.000
 9RO  O8   C6   C5   107.91  3.000
 9RO  H44  O8   C6   108.47  3.000
 9RO  C7   C1   C6   123.93  3.000
 9RO  C6   C1   C2   114.33  3.000
 9RO  C7   C1   C2   121.69  3.000
 9RO  H46  C7   H45  116.32  3.000
 9RO  H46  C7   C1   120.88  3.000
 9RO  H45  C7   C1   122.80  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
 9RO  CONST_01  C30  C31  C32  C33     0.00   0.0  0
 9RO  CONST_02  C30  C35  C34  C33     0.00   0.0  0
 9RO  CONST_03  C35  C30  C31  C32     0.00   0.0  0
 9RO  CONST_04  C35  C34  C33  C32     0.00   0.0  0
 9RO  CONST_05  C34  C35  C30  C31     0.00   0.0  0
 9RO  CONST_06  C34  C33  C32  C31     0.00   0.0  0
 9RO  CONST_07  C31  C32  C33  O36   180.00   0.0  0
 9RO  CONST_08  C35  C34  C33  O36   180.00   0.0  0
 9RO  CONST_09  C27  C30  C31  C32   180.00   0.0  0
 9RO  CONST_10  C27  C30  C35  C34   180.00   0.0  0
 9RO  CONST_11  H3   C31  C32  C33   180.00   0.0  0
 9RO  CONST_12  H5   C35  C34  C33   180.00   0.0  0
 9RO  CONST_13  H4   C34  C33  C32   180.00   0.0  0
 9RO  CONST_14  H2   C32  C33  C34   180.00   0.0  0
 9RO  Var_01    C17  C18  C19  C20     9.95  30.0  1
 9RO  Var_02    C13  C14  C15  C16   -53.60  30.0  1
 9RO  Var_03    C12  C13  C14  C15    50.86  30.0  1
 9RO  Var_04    C17  C12  C13  C14   -53.28  30.0  1
 9RO  Var_05    C6   C5   C4   C3     55.33  30.0  1
 9RO  Var_06    C5   C4   C3   C2    -55.34  30.0  1
 9RO  Var_07    C10  C11  C12  C13    -1.04  30.0  2
 9RO  Var_08    C4   C10  C11  C12  -177.81  30.0  1
 9RO  Var_09    H45  C7   C1   C2   -177.63  30.0  2
 9RO  Var_10    C24  C25  C26  C27   176.03  30.0  3
 9RO  Var_11    C21  C24  C25  C26   173.49  30.0  2
 9RO  Var_12    H7   C29  O28  C27   173.17  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
 9RO  chir_01  C27  O28  C26  C30  positiv
 9RO  chir_02  C21  C22  C20  C24  negativ
 9RO  chir_03  C20  C21  C16  C19  positiv
 9RO  chir_04  C16  C17  C20  C15  negativ
 9RO  chir_05  C17  C16  C18  C12  negativ
 9RO  chir_06  C2   O9   C3   C1   positiv
 9RO  chir_07  C6   O8   C5   C1   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
 9RO  plan-1  O36  0.020
 9RO  plan-1  C33  0.020
 9RO  plan-1  C32  0.020
 9RO  plan-1  C31  0.020
 9RO  plan-1  C34  0.020
 9RO  plan-1  C35  0.020
 9RO  plan-1  C30  0.020
 9RO  plan-1  C27  0.020
 9RO  plan-1  H2   0.020
 9RO  plan-1  H3   0.020
 9RO  plan-1  H4   0.020
 9RO  plan-1  H5   0.020

