# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Nov 24 21:56:40 2022
#   Inital geometry file: a 246 line input string
#   Ligand name: (8alpha,9beta,10alpha,13alpha)-13-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-18-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(O)=O)[C@@H]2CC[C@@]1(C3)O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O[C@@H]7O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]7O
#
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
 LRV  LRV  "(8alpha,9beta,10alpha,13alpha)-13-{[alpha-L-allopyranosyl-(1->2)-[beta-D-mannopyranosyl-(1->3)]-beta-D-allopyranosyl]oxy}kauran-18-oic acid"  ligand  118  56  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LRV
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
 LRV  C10   C  CR16  0   0.049  31.3390  -17.8253   -6.2689
 LRV  C15   C  CH1   0  -0.028  22.9504  -15.8760   -7.7095
 LRV  C20   C  CH2   0  -0.466  28.0765  -11.8932  -10.1144
 LRV  C21   C  CH1   0  -0.261  30.2605  -12.8396  -10.4829
 LRV  C22   C  CT    0  -0.056  28.3942  -11.6326  -11.5939
 LRV  C24   C  CH1   0  -0.191  27.8547  -12.7195  -12.5610
 LRV  C11   C  CR16  0   0.017  31.0472  -17.3231   -7.6843
 LRV  C14   C  CH1   0   0.022  23.3952  -14.2629   -5.8315
 LRV  C16   C  CH1   0  -0.005  24.2623  -16.5601   -7.3324
 LRV  C18   C  CH2   0  -0.193  24.2645  -18.0632   -7.5531
 LRV  C19   C  CT    0   0.285  28.8876  -13.1436   -9.8217
 LRV  C23   C  CH2   0  -0.450  28.1907  -14.3125  -10.5162
 LRV  C25   C  C     0   0.579  24.3161   -9.8524  -13.4557
 LRV  C1    C  CH1   0   0.330  28.0270  -13.3619   -7.5871
 LRV  O1    O  O2    0  -0.523  29.0929  -13.4448   -8.4475
 LRV  C2    C  CH1   0  -0.018  28.0797  -14.5161   -6.5822
 LRV  O2    O  O2    0  -0.499  27.8873  -15.7326   -7.2683
 LRV  O5    O  O2    0  -0.501  28.1602  -12.1482   -6.8826
 LRV  C5    C  CH1   0  -0.008  27.1208  -11.8632   -5.9709
 LRV  C4    C  CH1   0   0.052  27.1084  -12.9433   -4.8897
 LRV  O4    O  OH1   0  -0.671  26.0319  -12.6782   -4.0148
 LRV  C3    C  CH1   0  -0.079  26.9786  -14.3253   -5.5393
 LRV  C6    C  CH2   0  -0.156  27.3763  -10.4847   -5.3981
 LRV  O6    O  OH1   0  -0.665  27.2963   -9.5417   -6.4402
 LRV  C7    C  CR16  0   0.295  28.8036  -16.7567   -7.1042
 LRV  C8    C  CR16  0  -0.056  28.9801  -17.2350   -5.6630
 LRV  O8    O  OH1   0  -0.662  27.7379  -17.7280   -5.2192
 LRV  O11   O  O     0  -0.507  30.0428  -16.3293   -7.6020
 LRV  O10   O  OH1   0  -0.659  32.3257  -18.8197   -6.3219
 LRV  C9    C  CR16  0  -0.057  30.0518  -18.3281   -5.6166
 LRV  O9    O  OH1   0  -0.662  29.6263  -19.4885   -6.2866
 LRV  C12   C  CH2   0  -0.176  32.2224  -16.6401   -8.3752
 LRV  O15   O  OH1   0  -0.661  33.1172  -17.6058   -8.8676
 LRV  C13   C  CH1   0   0.210  24.6800  -15.0526   -5.5498
 LRV  O16   O  O2    0  -0.502  25.7360  -14.4151   -6.1980
 LRV  O17   O  OH1   0  -0.688  23.5185  -12.9013   -5.5109
 LRV  O18   O  O2    0  -0.495  24.5471  -16.3789   -5.9550
 LRV  O19   O  OH1   0  -0.679  21.8366  -16.4515   -7.0571
 LRV  C17   C  CH1   0   0.007  23.0057  -14.4019   -7.3038
 LRV  O20   O  OH1   0  -0.665  21.7999  -13.7417   -7.5952
 LRV  C26   C  CH2   0  -0.429  24.2775  -11.8987  -14.8907
 LRV  C28   C  CH2   0  -0.439  27.8864  -10.2438  -12.0048
 LRV  C29   C  CH2   0  -0.470  28.1444  -14.1422  -12.0332
 LRV  C30   C  CH2   0  -0.418  29.9327  -11.7619  -11.5469
 LRV  C31   C  CT    0  -0.211  25.1258  -10.6753  -14.4500
 LRV  C32   C  CT    0  -0.020  26.4227  -12.4521  -13.0859
 LRV  C33   C  CH3   0  -0.657  31.3348  -12.3583   -9.5155
 LRV  C34   C  CH2   0  -0.454  25.1340  -13.1083  -15.2308
 LRV  C35   C  CH2   0  -0.445  27.5575  -10.1419  -13.4833
 LRV  C36   C  CH2   0  -0.433  25.9809  -13.5920  -14.0428
 LRV  C37   C  CH1   0  -0.182  26.5182  -11.1781  -13.9730
 LRV  C38   C  CH3   0  -0.658  25.3317   -9.7630  -15.6759
 LRV  O22   O  OH1   0  -0.588  25.0083   -8.8782  -12.8739
 LRV  O23   O  O     0  -0.438  23.1338   -9.9903  -13.2519
 LRV  H11   H  HCR6  0   0.210  31.6778  -16.9568   -5.6818
 LRV  H22   H  HCH1  0   0.240  22.8338  -15.9260   -8.7987
 LRV  H42   H  HCH2  0   0.237  28.4407  -11.0414   -9.5293
 LRV  H37   H  HCH2  0   0.242  27.0138  -12.0058   -9.9019
 LRV  H57   H  HCH1  0   0.232  30.6364  -13.7459  -10.9679
 LRV  H31   H  HCH1  0   0.224  28.4721  -12.6318  -13.4641
 LRV  H10   H  HCR6  0   0.221  30.7049  -18.1576   -8.3138
 LRV  H19   H  HCH1  0   0.207  22.6104  -14.7278   -5.2152
 LRV  H21   H  HCH1  0   0.226  25.0563  -16.1190   -7.9493
 LRV  H26   H  HCH2  0   0.214  25.2524  -18.4533   -7.2750
 LRV  H27   H  HCH2  0   0.200  23.5339  -18.5331   -6.8826
 LRV  H36   H  HCH2  0   0.221  27.1757  -14.4129  -10.1161
 LRV  H34   H  HCH2  0   0.232  28.7128  -15.2437  -10.2778
 LRV  H1    H  HCH1  0   0.198  27.0630  -13.3823   -8.1196
 LRV  H2    H  HCH1  0   0.254  29.0509  -14.4709   -6.0749
 LRV  H5    H  HCH1  0   0.221  26.1470  -11.8594   -6.4844
 LRV  H4    H  HCH1  0   0.239  28.0631  -12.9050   -4.3465
 LRV  HD    H  HOH1  0   0.468  26.1278  -13.2116   -3.2181
 LRV  H3    H  HCH1  0   0.263  27.0714  -15.1030   -4.7694
 LRV  H6C2  H  HCH2  0   0.194  28.3629  -10.4787   -4.9136
 LRV  H6C1  H  HCH2  0   0.209  26.6325  -10.2904   -4.6185
 LRV  H6    H  HOH1  0   0.454  27.4180   -8.6671   -6.0607
 LRV  H7    H  HCR6  0   0.226  28.4128  -17.5835   -7.7144
 LRV  H8    H  HCR6  0   0.239  29.3249  -16.3977   -5.0405
 LRV  H9    H  HOH1  0   0.461  27.7656  -17.8175   -4.2607
 LRV  H12   H  HOH1  0   0.450  32.5420  -19.0803   -5.4206
 LRV  H13   H  HCR6  0   0.229  30.2636  -18.5484   -4.5563
 LRV  H14   H  HOH1  0   0.446  28.7326  -19.6855   -5.9832
 LRV  H16   H  HCH2  0   0.195  32.7065  -15.9496   -7.6700
 LRV  H15   H  HCH2  0   0.209  31.8103  -16.0271   -9.1883
 LRV  H17   H  HOH1  0   0.454  33.8298  -17.1441   -9.3176
 LRV  H18   H  HCH1  0   0.242  24.8576  -15.1040   -4.4688
 LRV  H20   H  HOH1  0   0.448  24.2552  -12.7769   -4.8949
 LRV  H23   H  HOH1  0   0.460  21.5171  -17.1931   -7.5788
 LRV  H24   H  HCH1  0   0.238  23.7755  -13.9157   -7.9122
 LRV  H25   H  HOH1  0   0.437  21.0853  -14.2659   -7.2148
 LRV  H51   H  HCH2  0   0.237  23.6689  -11.6230  -15.7558
 LRV  H52   H  HCH2  0   0.238  23.5658  -12.1795  -14.1154
 LRV  H40   H  HCH2  0   0.221  28.6326   -9.4881  -11.7416
 LRV  H41   H  HCH2  0   0.225  26.9971   -9.9910  -11.4225
 LRV  H33   H  HCH2  0   0.248  27.4332  -14.8602  -12.4434
 LRV  H30   H  HCH2  0   0.229  29.1136  -14.4484  -12.4337
 LRV  H29   H  HCH2  0   0.229  30.3677  -11.9955  -12.5214
 LRV  H48   H  HCH2  0   0.225  30.3630  -10.8057  -11.2323
 LRV  H32   H  HCH3  0   0.224  31.6302  -13.1305   -8.8057
 LRV  H35   H  HCH3  0   0.221  32.2258  -12.0701  -10.0765
 LRV  H58   H  HCH3  0   0.214  31.0087  -11.4823   -8.9513
 LRV  H50   H  HCH2  0   0.234  24.4897  -13.9196  -15.5759
 LRV  H49   H  HCH2  0   0.221  25.7826  -12.8706  -16.0787
 LRV  H38   H  HCH2  0   0.221  28.4791  -10.3007  -14.0506
 LRV  H39   H  HCH2  0   0.237  27.2537   -9.1239  -13.7194
 LRV  H44   H  HCH2  0   0.222  25.4280  -14.3470  -13.4772
 LRV  H45   H  HCH2  0   0.228  26.8633  -14.1008  -14.4407
 LRV  H43   H  HCH1  0   0.234  26.9568  -11.5474  -14.9059
 LRV  H47   H  HCH3  0   0.244  25.9980   -8.9263  -15.4705
 LRV  H55   H  HCH3  0   0.241  25.7700  -10.3481  -16.4863
 LRV  H56   H  HCH3  0   0.239  24.3834   -9.3607  -16.0367
 LRV  H59   H  HOH1  0   0.473  24.4197   -8.3679  -12.2969
 LRV  O21   O  OH1   0  -0.667  23.9681  -18.3044   -8.9078
 LRV  C27   C  CH3   0  -0.718  25.4077  -12.3662  -11.9387
 LRV  H28   H  HOH1  0   0.459  23.9286  -19.2550   -9.0436
 LRV  H53   H  HCH3  0   0.233  25.5137  -11.4773  -11.3189
 LRV  H54   H  HCH3  0   0.241  24.3789  -12.3899  -12.2937
 LRV  H46   H  HCH3  0   0.242  25.5188  -13.2325  -11.2829

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
 LRV  C34  C26   single  1.521  0.020  1.521
 LRV  C34  C36   single  1.537  0.020  1.537
 LRV  C38  C31   single  1.542  0.020  1.542
 LRV  C26  C31   single  1.553  0.020  1.553
 LRV  C36  C32   single  1.552  0.020  1.552
 LRV  C31  C37   single  1.555  0.020  1.555
 LRV  C31  C25   single  1.524  0.020  1.524
 LRV  C37  C32   single  1.555  0.020  1.555
 LRV  C37  C35   single  1.547  0.020  1.547
 LRV  O23  C25   double  1.208  0.020  1.208
 LRV  C25  O22   single  1.329  0.020  1.329
 LRV  C32  C24   single  1.548  0.020  1.548
 LRV  C32  C27   single  1.534  0.020  1.534
 LRV  C35  C28   single  1.518  0.020  1.518
 LRV  C24  C29   single  1.545  0.020  1.545
 LRV  C24  C22   single  1.552  0.020  1.552
 LRV  C29  C23   single  1.527  0.020  1.527
 LRV  C28  C22   single  1.535  0.020  1.535
 LRV  C22  C30   single  1.545  0.020  1.545
 LRV  C22  C20   single  1.536  0.020  1.536
 LRV  C30  C21   single  1.550  0.020  1.550
 LRV  O15  C12   single  1.406  0.020  1.406
 LRV  C23  C19   single  1.528  0.020  1.528
 LRV  C12  C11   single  1.525  0.020  1.525
 LRV  C20  C19   single  1.519  0.020  1.519
 LRV  C21  C19   single  1.554  0.020  1.554
 LRV  C21  C33   single  1.524  0.020  1.524
 LRV  C19  O1    single  1.422  0.020  1.422
 LRV  C11  O11   single  1.415  0.020  1.415
 LRV  C11  C10   single  1.530  0.020  1.530
 LRV  O11  C7    single  1.402  0.020  1.402
 LRV  O10  C10   single  1.402  0.020  1.402
 LRV  C10  C9    single  1.528  0.020  1.528
 LRV  O1   C1    single  1.372  0.020  1.372
 LRV  O6   C6    single  1.408  0.020  1.408
 LRV  C1   O5    single  1.410  0.020  1.410
 LRV  C1   C2    single  1.531  0.020  1.531
 LRV  C7   O2    single  1.384  0.020  1.384
 LRV  C7   C8    single  1.529  0.020  1.529
 LRV  O5   C5    single  1.412  0.020  1.412
 LRV  O2   C2    single  1.410  0.020  1.410
 LRV  C5   C6    single  1.514  0.020  1.514
 LRV  C5   C4    single  1.528  0.020  1.528
 LRV  C9   C8    single  1.532  0.020  1.532
 LRV  C9   O9    single  1.406  0.020  1.406
 LRV  C2   C3    single  1.529  0.020  1.529
 LRV  O17  C14   single  1.404  0.020  1.404
 LRV  O20  C17   single  1.405  0.020  1.405
 LRV  C8   O8    single  1.408  0.020  1.408
 LRV  O16  C3    single  1.409  0.020  1.409
 LRV  O16  C13   single  1.393  0.020  1.393
 LRV  C4   C3    single  1.533  0.020  1.533
 LRV  C4   O4    single  1.412  0.020  1.412
 LRV  C17  C14   single  1.529  0.020  1.529
 LRV  C17  C15   single  1.530  0.020  1.530
 LRV  C14  C13   single  1.534  0.020  1.534
 LRV  C15  O19   single  1.413  0.020  1.413
 LRV  C15  C16   single  1.527  0.020  1.527
 LRV  C13  O18   single  1.393  0.020  1.393
 LRV  O18  C16   single  1.418  0.020  1.418
 LRV  C16  C18   single  1.519  0.020  1.519
 LRV  O21  C18   single  1.408  0.020  1.408
 LRV  C10  H11   single  0.970  0.020  1.090
 LRV  C15  H22   single  0.970  0.020  1.090
 LRV  C20  H42   single  0.970  0.020  1.090
 LRV  C20  H37   single  0.970  0.020  1.090
 LRV  C21  H57   single  0.970  0.020  1.090
 LRV  C24  H31   single  0.970  0.020  1.090
 LRV  C11  H10   single  0.970  0.020  1.090
 LRV  C14  H19   single  0.970  0.020  1.090
 LRV  C16  H21   single  0.970  0.020  1.090
 LRV  C18  H26   single  0.970  0.020  1.090
 LRV  C18  H27   single  0.970  0.020  1.090
 LRV  C23  H36   single  0.970  0.020  1.090
 LRV  C23  H34   single  0.970  0.020  1.090
 LRV  C1   H1    single  0.970  0.020  1.090
 LRV  C2   H2    single  0.970  0.020  1.090
 LRV  C5   H5    single  0.970  0.020  1.090
 LRV  C4   H4    single  0.970  0.020  1.090
 LRV  O4   HD    single  0.850  0.020  0.980
 LRV  C3   H3    single  0.970  0.020  1.090
 LRV  C6   H6C2  single  0.970  0.020  1.090
 LRV  C6   H6C1  single  0.970  0.020  1.090
 LRV  O6   H6    single  0.850  0.020  0.980
 LRV  C7   H7    single  0.970  0.020  1.090
 LRV  C8   H8    single  0.970  0.020  1.090
 LRV  O8   H9    single  0.850  0.020  0.980
 LRV  O10  H12   single  0.850  0.020  0.980
 LRV  C9   H13   single  0.970  0.020  1.090
 LRV  O9   H14   single  0.850  0.020  0.980
 LRV  C12  H16   single  0.970  0.020  1.090
 LRV  C12  H15   single  0.970  0.020  1.090
 LRV  O15  H17   single  0.850  0.020  0.980
 LRV  C13  H18   single  0.970  0.020  1.090
 LRV  O17  H20   single  0.850  0.020  0.980
 LRV  O19  H23   single  0.850  0.020  0.980
 LRV  C17  H24   single  0.970  0.020  1.090
 LRV  O20  H25   single  0.850  0.020  0.980
 LRV  O21  H28   single  0.850  0.020  0.980
 LRV  C26  H51   single  0.970  0.020  1.090
 LRV  C26  H52   single  0.970  0.020  1.090
 LRV  C27  H53   single  0.970  0.020  1.090
 LRV  C27  H54   single  0.970  0.020  1.090
 LRV  C27  H46   single  0.970  0.020  1.090
 LRV  C28  H40   single  0.970  0.020  1.090
 LRV  C28  H41   single  0.970  0.020  1.090
 LRV  C29  H33   single  0.970  0.020  1.090
 LRV  C29  H30   single  0.970  0.020  1.090
 LRV  C30  H29   single  0.970  0.020  1.090
 LRV  C30  H48   single  0.970  0.020  1.090
 LRV  C33  H32   single  0.970  0.020  1.090
 LRV  C33  H35   single  0.970  0.020  1.090
 LRV  C33  H58   single  0.970  0.020  1.090
 LRV  C34  H50   single  0.970  0.020  1.090
 LRV  C34  H49   single  0.970  0.020  1.090
 LRV  C35  H38   single  0.970  0.020  1.090
 LRV  C35  H39   single  0.970  0.020  1.090
 LRV  C36  H44   single  0.970  0.020  1.090
 LRV  C36  H45   single  0.970  0.020  1.090
 LRV  C37  H43   single  0.970  0.020  1.090
 LRV  C38  H47   single  0.970  0.020  1.090
 LRV  C38  H55   single  0.970  0.020  1.090
 LRV  C38  H56   single  0.970  0.020  1.090
 LRV  O22  H59   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
 LRV  H11   C10  C9    106.91  3.000
 LRV  H11   C10  O10   111.28  3.000
 LRV  C9    C10  O10   112.07  3.000
 LRV  H11   C10  C11   107.03  3.000
 LRV  C9    C10  C11   110.01  3.000
 LRV  O10   C10  C11   109.40  3.000
 LRV  H22   C15  C17   108.13  3.000
 LRV  H22   C15  O19   110.86  3.000
 LRV  C17   C15  O19   107.36  3.000
 LRV  H22   C15  C16   108.44  3.000
 LRV  O19   C15  C16   112.37  3.000
 LRV  C17   C15  C16   109.58  3.000
 LRV  H37   C20  H42   107.48  3.000
 LRV  H37   C20  C19   113.47  3.000
 LRV  H42   C20  C19   111.07  3.000
 LRV  H37   C20  C22   114.03  3.000
 LRV  H42   C20  C22   108.29  3.000
 LRV  C19   C20  C22   102.41  3.000
 LRV  H57   C21  C33   107.50  3.000
 LRV  H57   C21  C30   110.14  3.000
 LRV  C33   C21  C30   111.43  3.000
 LRV  H57   C21  C19   109.27  3.000
 LRV  C33   C21  C19   114.49  3.000
 LRV  C30   C21  C19   103.97  3.000
 LRV  C30   C22  C28   114.42  3.000
 LRV  C30   C22  C24   107.86  3.000
 LRV  C28   C22  C24   110.61  3.000
 LRV  C30   C22  C20    99.35  3.000
 LRV  C28   C22  C20   110.06  3.000
 LRV  C24   C22  C20   114.18  3.000
 LRV  H31   C24  C32   103.15  3.000
 LRV  H31   C24  C29   104.43  3.000
 LRV  C32   C24  C29   116.63  3.000
 LRV  H31   C24  C22   105.15  3.000
 LRV  C29   C24  C22   111.53  3.000
 LRV  C32   C24  C22   114.32  3.000
 LRV  H10   C11  C12   108.68  3.000
 LRV  H10   C11  O11   110.19  3.000
 LRV  C12   C11  O11   105.00  3.000
 LRV  H10   C11  C10   109.87  3.000
 LRV  O11   C11  C10   108.18  3.000
 LRV  C12   C11  C10   114.78  3.000
 LRV  H19   C14  C17   108.60  3.000
 LRV  H19   C14  O17   110.14  3.000
 LRV  C17   C14  O17   109.29  3.000
 LRV  H19   C14  C13   106.07  3.000
 LRV  C17   C14  C13   110.08  3.000
 LRV  O17   C14  C13   112.56  3.000
 LRV  H21   C16  O18   110.44  3.000
 LRV  H21   C16  C18   108.35  3.000
 LRV  O18   C16  C18   105.50  3.000
 LRV  H21   C16  C15   107.61  3.000
 LRV  C18   C16  C15   114.12  3.000
 LRV  O18   C16  C15   110.81  3.000
 LRV  H27   C18  H26   106.99  3.000
 LRV  H27   C18  O21   111.99  3.000
 LRV  H26   C18  O21   111.86  3.000
 LRV  H27   C18  C16   109.51  3.000
 LRV  H26   C18  C16   108.43  3.000
 LRV  O21   C18  C16   108.00  3.000
 LRV  O1    C19  C23   110.07  3.000
 LRV  O1    C19  C21   108.97  3.000
 LRV  C23   C19  C21   111.06  3.000
 LRV  O1    C19  C20   115.97  3.000
 LRV  C21   C19  C20   103.22  3.000
 LRV  C23   C19  C20   107.37  3.000
 LRV  H34   C23  H36   106.53  3.000
 LRV  H34   C23  C29   109.02  3.000
 LRV  H36   C23  C29   110.18  3.000
 LRV  H34   C23  C19   109.54  3.000
 LRV  H36   C23  C19   109.07  3.000
 LRV  C29   C23  C19   112.34  3.000
 LRV  O23   C25  O22   121.31  3.000
 LRV  O22   C25  C31   113.87  3.000
 LRV  O23   C25  C31   124.66  3.000
 LRV  H1    C1   O5    109.89  3.000
 LRV  H1    C1   C2    109.48  3.000
 LRV  O5    C1   C2    108.53  3.000
 LRV  H1    C1   O1    112.06  3.000
 LRV  C2    C1   O1    109.83  3.000
 LRV  O5    C1   O1    106.97  3.000
 LRV  C1    O1   C19   118.75  3.000
 LRV  H2    C2   C3    108.49  3.000
 LRV  H2    C2   O2    112.42  3.000
 LRV  C3    C2   O2    109.96  3.000
 LRV  H2    C2   C1    107.64  3.000
 LRV  C3    C2   C1    109.21  3.000
 LRV  O2    C2   C1    109.05  3.000
 LRV  C7    O2   C2    119.38  3.000
 LRV  C5    O5   C1    115.28  3.000
 LRV  H5    C5   C6    108.81  3.000
 LRV  H5    C5   C4    108.98  3.000
 LRV  C6    C5   C4    112.15  3.000
 LRV  H5    C5   O5    110.53  3.000
 LRV  C4    C5   O5    108.67  3.000
 LRV  C6    C5   O5    107.69  3.000
 LRV  H4    C4   C3    108.33  3.000
 LRV  H4    C4   O4    110.45  3.000
 LRV  C3    C4   O4    111.55  3.000
 LRV  H4    C4   C5    108.54  3.000
 LRV  O4    C4   C5    108.16  3.000
 LRV  C3    C4   C5    109.77  3.000
 LRV  HD    O4   C4    109.42  3.000
 LRV  H3    C3   O16   110.92  3.000
 LRV  H3    C3   C4    109.53  3.000
 LRV  O16   C3   C4    109.28  3.000
 LRV  H3    C3   C2    109.22  3.000
 LRV  C4    C3   C2    109.92  3.000
 LRV  O16   C3   C2    107.95  3.000
 LRV  H6C1  C6   H6C2  107.15  3.000
 LRV  H6C1  C6   O6    111.69  3.000
 LRV  H6C2  C6   O6    111.94  3.000
 LRV  H6C1  C6   C5    108.44  3.000
 LRV  H6C2  C6   C5    108.86  3.000
 LRV  O6    C6   C5    108.67  3.000
 LRV  H6    O6   C6    108.07  3.000
 LRV  H7    C7   O11   110.26  3.000
 LRV  H7    C7   C8    109.20  3.000
 LRV  O11   C7   C8    109.15  3.000
 LRV  H7    C7   O2    104.80  3.000
 LRV  C8    C7   O2    114.82  3.000
 LRV  O11   C7   O2    108.51  3.000
 LRV  H8    C8   C9    107.88  3.000
 LRV  H8    C8   O8    111.41  3.000
 LRV  C9    C8   O8    110.97  3.000
 LRV  H8    C8   C7    109.38  3.000
 LRV  O8    C8   C7    107.75  3.000
 LRV  C9    C8   C7    109.43  3.000
 LRV  H9    O8   C8    108.71  3.000
 LRV  C7    O11  C11   115.71  3.000
 LRV  H12   O10  C10   108.35  3.000
 LRV  H13   C9   O9    110.56  3.000
 LRV  H13   C9   C8    107.81  3.000
 LRV  O9    C9   C8    111.28  3.000
 LRV  H13   C9   C10   108.31  3.000
 LRV  O9    C9   C10   108.85  3.000
 LRV  C8    C9   C10   109.98  3.000
 LRV  H14   O9   C9    107.41  3.000
 LRV  H15   C12  H16   106.83  3.000
 LRV  H15   C12  O15   111.28  3.000
 LRV  H16   C12  O15   112.08  3.000
 LRV  H15   C12  C11   107.23  3.000
 LRV  H16   C12  C11   109.27  3.000
 LRV  O15   C12  C11   109.98  3.000
 LRV  H17   O15  C12   107.82  3.000
 LRV  H18   C13  O18   104.93  3.000
 LRV  H18   C13  O16   110.93  3.000
 LRV  O18   C13  O16   111.87  3.000
 LRV  H18   C13  C14   109.92  3.000
 LRV  O18   C13  C14   110.90  3.000
 LRV  O16   C13  C14   108.29  3.000
 LRV  C13   O16  C3    118.68  3.000
 LRV  H20   O17  C14   109.67  3.000
 LRV  C13   O18  C16   115.05  3.000
 LRV  H23   O19  C15   109.00  3.000
 LRV  H24   C17  O20   106.22  3.000
 LRV  H24   C17  C14   108.39  3.000
 LRV  O20   C17  C14   112.05  3.000
 LRV  H24   C17  C15   107.81  3.000
 LRV  C14   C17  C15   110.62  3.000
 LRV  O20   C17  C15   111.51  3.000
 LRV  H25   O20  C17   107.37  3.000
 LRV  H52   C26  H51   105.34  3.000
 LRV  H52   C26  C34   108.79  3.000
 LRV  H51   C26  C34   109.71  3.000
 LRV  H52   C26  C31   110.98  3.000
 LRV  H51   C26  C31   109.27  3.000
 LRV  C34   C26  C31   112.49  3.000
 LRV  H41   C28  H40   105.50  3.000
 LRV  H41   C28  C35   109.10  3.000
 LRV  H40   C28  C35   109.61  3.000
 LRV  H41   C28  C22   109.63  3.000
 LRV  H40   C28  C22   109.57  3.000
 LRV  C35   C28  C22   113.15  3.000
 LRV  H30   C29  H33   104.84  3.000
 LRV  H30   C29  C23   107.82  3.000
 LRV  H33   C29  C23   108.66  3.000
 LRV  H30   C29  C24   107.42  3.000
 LRV  H33   C29  C24   110.82  3.000
 LRV  C23   C29  C24   116.60  3.000
 LRV  H48   C30  H29   106.66  3.000
 LRV  H48   C30  C22   109.09  3.000
 LRV  H29   C30  C22   112.79  3.000
 LRV  H48   C30  C21   109.09  3.000
 LRV  H29   C30  C21   112.30  3.000
 LRV  C22   C30  C21   106.85  3.000
 LRV  C38   C31  C37   108.39  3.000
 LRV  C37   C31  C26   108.75  3.000
 LRV  C38   C31  C26   108.27  3.000
 LRV  C37   C31  C25   116.76  3.000
 LRV  C26   C31  C25   108.69  3.000
 LRV  C38   C31  C25   105.68  3.000
 LRV  C37   C32  C36   105.51  3.000
 LRV  C37   C32  C27   114.92  3.000
 LRV  C36   C32  C27   108.29  3.000
 LRV  C27   C32  C24   111.60  3.000
 LRV  C37   C32  C24   106.14  3.000
 LRV  C36   C32  C24   110.20  3.000
 LRV  H58   C33  H35   107.31  3.000
 LRV  H58   C33  H32   108.24  3.000
 LRV  H35   C33  H32   107.49  3.000
 LRV  H58   C33  C21   111.77  3.000
 LRV  H35   C33  C21   109.43  3.000
 LRV  H32   C33  C21   112.38  3.000
 LRV  H49   C34  H50   105.45  3.000
 LRV  H49   C34  C36   109.93  3.000
 LRV  H50   C34  C36   109.61  3.000
 LRV  H49   C34  C26   109.55  3.000
 LRV  H50   C34  C26   109.23  3.000
 LRV  C36   C34  C26   112.82  3.000
 LRV  H39   C35  H38   104.98  3.000
 LRV  H39   C35  C37   111.74  3.000
 LRV  H38   C35  C37   107.73  3.000
 LRV  H39   C35  C28   109.54  3.000
 LRV  H38   C35  C28   108.23  3.000
 LRV  C37   C35  C28   114.14  3.000
 LRV  H45   C36  H44   105.96  3.000
 LRV  H45   C36  C34   108.04  3.000
 LRV  H44   C36  C34   109.79  3.000
 LRV  H45   C36  C32   109.65  3.000
 LRV  H44   C36  C32   109.39  3.000
 LRV  C34   C36  C32   113.71  3.000
 LRV  H43   C37  C35   103.09  3.000
 LRV  H43   C37  C32   103.55  3.000
 LRV  C35   C37  C32   114.16  3.000
 LRV  H43   C37  C31   101.91  3.000
 LRV  C35   C37  C31   118.81  3.000
 LRV  C32   C37  C31   112.62  3.000
 LRV  H56   C38  H55   107.52  3.000
 LRV  H56   C38  H47   108.11  3.000
 LRV  H55   C38  H47   107.83  3.000
 LRV  H56   C38  C31   111.40  3.000
 LRV  H55   C38  C31   109.07  3.000
 LRV  H47   C38  C31   112.72  3.000
 LRV  H59   O22  C25   109.28  3.000
 LRV  H28   O21  C18   108.31  3.000
 LRV  H46   C27  H54   105.95  3.000
 LRV  H46   C27  H53   107.21  3.000
 LRV  H54   C27  H53   107.18  3.000
 LRV  H46   C27  C32   109.71  3.000
 LRV  H54   C27  C32   112.34  3.000
 LRV  H53   C27  C32   114.02  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
 LRV  CONST_01  H59  O22  C25  C31   180.00   0.0  0
 LRV  CONST_02  H59  O22  C25  O23     0.00   0.0  0
 LRV  Var_01    C37  C35  C28  C22    56.77  30.0  1
 LRV  Var_02    C19  C23  C29  C24   -39.97  30.0  1
 LRV  Var_03    C32  C36  C34  C26   -31.76  30.0  1
 LRV  Var_04    C36  C34  C26  C31    60.39  30.0  1
 LRV  Var_05    H38  C35  C28  C22   -63.16  30.0  1
 LRV  Var_06    H39  C35  C28  C22  -177.09  30.0  1
 LRV  Var_07    H36  C23  C29  C24    81.85  30.0  1
 LRV  Var_08    H34  C23  C29  C24  -161.58  30.0  1
 LRV  Var_09    H33  C29  C23  C19  -166.03  30.0  1
 LRV  Var_10    H30  C29  C23  C19    80.86  30.0  1
 LRV  Var_11    H44  C36  C34  C26    91.16  30.0  1
 LRV  Var_12    H45  C36  C34  C26  -153.73  30.0  1
 LRV  Var_13    H50  C34  C26  C31  -177.45  30.0  1
 LRV  Var_14    H49  C34  C26  C31   -62.42  30.0  1
 LRV  Var_15    H50  C34  C36  C32  -153.71  30.0  1
 LRV  Var_16    H49  C34  C36  C32    90.83  30.0  1
 LRV  Var_17    H51  C26  C34  C36  -177.75  30.0  1
 LRV  Var_18    H52  C26  C34  C36   -63.00  30.0  1
 LRV  Var_19    H40  C28  C35  C37   179.39  30.0  1
 LRV  Var_20    H41  C28  C35  C37   -65.55  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
 LRV  chir_01  C10  C11  O10  C9   positiv
 LRV  chir_02  C15  C17  O19  C16  positiv
 LRV  chir_03  C21  C30  C19  C33  positiv
 LRV  chir_04  C22  C28  C24  C20  positiv
 LRV  chir_05  C24  C32  C29  C22  positiv
 LRV  chir_06  C11  C12  O11  C10  positiv
 LRV  chir_07  C14  O17  C17  C13  negativ
 LRV  chir_08  C16  O18  C15  C18  positiv
 LRV  chir_09  C19  C20  C23  O1   positiv
 LRV  chir_10  C1   O1   O5   C2   positiv
 LRV  chir_11  C2   O2   C3   C1   positiv
 LRV  chir_12  C5   O5   C4   C6   negativ
 LRV  chir_13  C4   O4   C5   C3   positiv
 LRV  chir_14  C3   O16  C2   C4   negativ
 LRV  chir_15  C7   O11  O2   C8   positiv
 LRV  chir_16  C8   O8   C7   C9   positiv
 LRV  chir_17  C9   O9   C8   C10  positiv
 LRV  chir_18  C13  O16  C14  O18  negativ
 LRV  chir_19  C17  O20  C15  C14  positiv
 LRV  chir_20  C31  C26  C37  C25  positiv
 LRV  chir_21  C32  C37  C24  C36  positiv
 LRV  chir_22  C37  C31  C32  C35  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
 LRV  plan-1  C25  0.020
 LRV  plan-1  C31  0.020
 LRV  plan-1  O22  0.020
 LRV  plan-1  O23  0.020
 LRV  plan-1  H59  0.020

