# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Sep 24 17:57:29 2022
#   Inital geometry file: a 234 line input string
#   Ligand name: (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C(/C(O)=O)=C(C)/C(O)=O)/C=C/C(O)=O
#
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
 B2B  B2B  "(2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctadeca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid"  ligand  100  46  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B2B
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
 B2B  C1    C  C     0   0.528  26.0850   7.1658   0.7884
 B2B  O1    O  OH1   0  -0.585  24.9818   6.4533   0.9559
 B2B  C2    C  C     0  -0.073  27.0377   7.0127   1.9244
 B2B  O2    O  O     0  -0.433  26.2915   7.8461  -0.1875
 B2B  C3    C  C     0   0.006  28.0409   7.8904   2.0273
 B2B  O3    O  OH1   0  -0.582  29.1252   8.9280   0.2338
 B2B  C4    C  C     0   0.484  28.1693   9.0914   1.1353
 B2B  O4    O  O2    0  -0.466  32.3627   6.0168   3.0211
 B2B  C5    C  CH3   0  -0.722  26.8199   5.8522   2.8485
 B2B  O5    O  OH1   0  -0.666  29.6403   9.0924   3.2656
 B2B  C6    C  CH1   0  -0.009  29.1413   7.7944   3.0594
 B2B  O6    O  O     0  -0.451  31.2684   6.9967   4.7128
 B2B  C7    C  CH2   0  -0.607  30.2227   6.8368   2.5556
 B2B  O7    O  OH1   0  -0.672  35.3739   3.7937   5.3491
 B2B  C8    C  C     0   0.604  31.3300   6.6417   3.5599
 B2B  C9    C  CH1   0   0.029  33.4834   5.6346   3.8570
 B2B  O9    O  OH1   0  -0.668  34.4857  -0.1611   7.6983
 B2B  C10   C  CH1   0  -0.274  33.1907   4.2416   4.4391
 B2B  C11   C  CH1   0   0.059  34.0202   3.9707   5.6978
 B2B  C12   C  CH2   0  -0.616  33.4751   2.7617   6.4577
 B2B  C13   C  C     0   0.457  34.1056   2.5513   7.8109
 B2B  O13   O  O     0  -0.420  27.5406  10.1031   1.2910
 B2B  C14   C  CH1   0  -0.401  33.4000   1.6197   8.7783
 B2B  C15   C  CH1   0   0.064  33.2051   0.2393   8.1489
 B2B  C16   C  CH2   0  -0.477  32.5772  -0.7870   9.0922
 B2B  C17   C  CH2   0  -0.437  33.2865  -0.9432  10.4312
 B2B  C18   C  CH1   0  -0.253  32.8010  -2.1117  11.2973
 B2B  C19   C  CH2   0  -0.410  31.2911  -2.1099  11.5484
 B2B  C20   C  CH1   0  -0.256  30.6856  -0.8240  12.1152
 B2B  C21   C  CH3   0  -0.677  34.7130   5.7578   2.9823
 B2B  C22   C  CH3   0  -0.684  33.2773   3.1296   3.3982
 B2B  C23   C  CH3   0  -0.694  32.0784   2.2361   9.2437
 B2B  C24   C  CH3   0  -0.652  33.2300  -3.4594  10.7236
 B2B  C25   C  CH3   0  -0.654  29.1804  -0.9962  12.3006
 B2B  C26   C  CH2   0  -0.426  31.3633  -0.3341  13.3992
 B2B  C27   C  CH2   0  -0.514  31.3857  -1.3460  14.5534
 B2B  C28   C  C1    0  -0.249  31.9353  -0.7170  15.7890
 B2B  C29   C  C     0   0.145  33.2119  -0.7526  16.2126
 B2B  C30   C  C1    0  -0.195  33.5217  -0.0464  17.4427
 B2B  C31   C  C1    0  -0.435  34.7227   0.0433  18.0345
 B2B  C32   C  CH2   0  -0.555  34.2974  -1.5077  15.4940
 B2B  C33   C  CH3   0  -0.653  34.5374  -2.8932  16.0913
 B2B  C34   C  C     0   0.527  34.8823   0.8037  19.2786
 B2B  HO1   H  HOH1  0   0.486  24.3952   6.5660   0.1923
 B2B  HO3   H  HOH1  0   0.484  29.2397   9.7411  -0.2832
 B2B  H5    H  HCH3  0   0.251  27.5663   5.7930   3.6357
 B2B  H5A   H  HCH3  0   0.263  25.8435   5.9149   3.3298
 B2B  H5B   H  HCH3  0   0.260  26.8497   4.9081   2.3027
 B2B  HO5   H  HOH1  0   0.462  30.1794   9.0871   4.0637
 B2B  H6    H  HCH1  0   0.256  28.7194   7.3972   3.9885
 B2B  H7    H  HCH2  0   0.298  29.7859   5.8536   2.3523
 B2B  H7A   H  HCH2  0   0.292  30.6416   7.1848   1.6092
 B2B  H9    H  HCH1  0   0.246  33.5589   6.3474   4.6821
 B2B  HO9   H  HOH1  0   0.450  34.3943  -0.9935   7.2234
 B2B  H10   H  HCH1  0   0.251  32.1568   4.2811   4.8006
 B2B  H11   H  HCH1  0   0.214  33.9041   4.8506   6.3493
 B2B  HO11  H  HOH1  0   0.475  36.2182   1.2985  20.5255
 B2B  H12   H  HCH2  0   0.272  32.3915   2.8481   6.5780
 B2B  H12A  H  HCH2  0   0.286  33.6322   1.8449   5.8793
 B2B  H14   H  HCH1  0   0.263  34.0612   1.5261   9.6450
 B2B  H15   H  HCH1  0   0.218  32.5204   0.3465   7.2940
 B2B  H16   H  HCH2  0   0.233  31.5292  -0.5150   9.2447
 B2B  H16A  H  HCH2  0   0.239  32.5490  -1.7426   8.5567
 B2B  H17   H  HCH2  0   0.223  34.3603  -1.0678  10.2620
 B2B  H17A  H  HCH2  0   0.230  33.1850  -0.0171  11.0050
 B2B  H18   H  HCH1  0   0.233  33.3067  -2.0039  12.2648
 B2B  H19   H  HCH2  0   0.218  30.7742  -2.3459  10.6111
 B2B  H19A  H  HCH2  0   0.219  31.0554  -2.9414  12.2228
 B2B  H20   H  HCH1  0   0.236  30.8271  -0.0247  11.3777
 B2B  H21   H  HCH3  0   0.245  35.6004   5.4929   3.5510
 B2B  H21A  H  HCH3  0   0.233  34.6653   5.1081   2.1079
 B2B  H21B  H  HCH3  0   0.238  34.8293   6.7848   2.6353
 B2B  H22   H  HCH3  0   0.240  32.8735   2.1949   3.7879
 B2B  H22A  H  HCH3  0   0.236  32.6961   3.3807   2.5106
 B2B  H22B  H  HCH3  0   0.231  34.3020   2.9392   3.0812
 B2B  H23   H  HCH3  0   0.263  31.6912   1.6904  10.1038
 B2B  H23A  H  HCH3  0   0.250  32.2111   3.2729   9.5541
 B2B  H23B  H  HCH3  0   0.234  31.3157   2.2121   8.4647
 B2B  H24   H  HCH3  0   0.224  32.9514  -4.2750  11.3935
 B2B  H24A  H  HCH3  0   0.214  32.7606  -3.6592   9.7581
 B2B  H24B  H  HCH3  0   0.222  34.3115  -3.5033  10.5818
 B2B  H25   H  HCH3  0   0.223  28.7165  -0.0781  12.6657
 B2B  H25A  H  HCH3  0   0.226  28.6991  -1.2570  11.3564
 B2B  H25B  H  HCH3  0   0.216  28.9488  -1.7912  13.0123
 B2B  H26   H  HCH2  0   0.233  32.3940  -0.0375  13.1837
 B2B  H26A  H  HCH2  0   0.231  30.8541   0.5759  13.7313
 B2B  H27   H  HCH2  0   0.248  30.3705  -1.6928  14.7614
 B2B  H27A  H  HCH2  0   0.245  31.9638  -2.2266  14.2680
 B2B  H28   H  H     0   0.251  31.2249  -0.1404  16.3760
 B2B  H30   H  H     0   0.260  32.6830   0.4537  17.9186
 B2B  H31   H  H     0   0.271  35.6041  -0.4306  17.6209
 B2B  H32   H  HCH2  0   0.264  34.0466  -1.6081  14.4371
 B2B  H51   H  HCH2  0   0.242  35.2259  -0.9319  15.5184
 B2B  H33   H  HCH3  0   0.231  35.3479  -3.4053  15.5721
 B2B  H33A  H  HCH3  0   0.227  34.8038  -2.8341  17.1469
 B2B  H54   H  HCH3  0   0.226  33.6430  -3.5115  16.0086
 B2B  HO7   H  HOH1  0   0.447  35.8676   3.7199   6.1736
 B2B  O8    O  O     0  -0.408  35.1249   3.1274   8.1320
 B2B  O11   O  OH1   0  -0.605  36.1447   0.7864  19.7067
 B2B  O12   O  O     0  -0.451  33.9996   1.3861  19.8687

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
 B2B  C1   C2    single  1.490  0.020  1.490
 B2B  C1   O1    single  1.324  0.020  1.324
 B2B  C2   C5    single  1.499  0.020  1.499
 B2B  O2   C1    double  1.207  0.020  1.207
 B2B  C3   C2    double  1.337  0.020  1.337
 B2B  C3   C6    single  1.512  0.020  1.512
 B2B  C4   C3    single  1.501  0.020  1.501
 B2B  C4   O3    single  1.324  0.020  1.324
 B2B  O4   C8    single  1.322  0.020  1.322
 B2B  O4   C9    single  1.449  0.020  1.449
 B2B  O5   C6    single  1.406  0.020  1.406
 B2B  C6   C7    single  1.530  0.020  1.530
 B2B  C7   C8    single  1.508  0.020  1.508
 B2B  O7   C11   single  1.409  0.020  1.409
 B2B  C8   O6    double  1.208  0.020  1.208
 B2B  O8   C13   double  1.214  0.020  1.214
 B2B  C9   C10   single  1.538  0.020  1.538
 B2B  O9   C15   single  1.415  0.020  1.415
 B2B  C10  C11   single  1.532  0.020  1.532
 B2B  C11  C12   single  1.528  0.020  1.528
 B2B  C12  C13   single  1.508  0.020  1.508
 B2B  C13  C14   single  1.517  0.020  1.517
 B2B  O13  C4    double  1.201  0.020  1.201
 B2B  C14  C15   single  1.530  0.020  1.530
 B2B  C14  C23   single  1.531  0.020  1.531
 B2B  C15  C16   single  1.529  0.020  1.529
 B2B  C16  C17   single  1.523  0.020  1.523
 B2B  C17  C18   single  1.533  0.020  1.533
 B2B  C18  C19   single  1.531  0.020  1.531
 B2B  C19  C20   single  1.530  0.020  1.530
 B2B  C20  C25   single  1.526  0.020  1.526
 B2B  C20  C26   single  1.532  0.020  1.532
 B2B  C21  C9    single  1.514  0.020  1.514
 B2B  C22  C10   single  1.526  0.020  1.526
 B2B  C24  C18   single  1.526  0.020  1.526
 B2B  C27  C26   single  1.535  0.020  1.535
 B2B  C27  C28   single  1.491  0.020  1.491
 B2B  C29  C28   double  1.346  0.020  1.346
 B2B  C29  C30   single  1.452  0.020  1.452
 B2B  C30  C31   double  1.342  0.020  1.342
 B2B  C31  C34   single  1.467  0.020  1.467
 B2B  C32  C29   single  1.505  0.020  1.505
 B2B  C33  C32   single  1.528  0.020  1.528
 B2B  C34  O11   single  1.333  0.020  1.333
 B2B  C34  O12   double  1.211  0.020  1.211
 B2B  O1   HO1   single  0.850  0.020  0.980
 B2B  O3   HO3   single  0.850  0.020  0.980
 B2B  C5   H5    single  0.970  0.020  1.090
 B2B  C5   H5A   single  0.970  0.020  1.090
 B2B  C5   H5B   single  0.970  0.020  1.090
 B2B  O5   HO5   single  0.850  0.020  0.980
 B2B  C6   H6    single  0.970  0.020  1.090
 B2B  C7   H7    single  0.970  0.020  1.090
 B2B  C7   H7A   single  0.970  0.020  1.090
 B2B  O7   HO7   single  0.850  0.020  0.980
 B2B  C9   H9    single  0.970  0.020  1.090
 B2B  O9   HO9   single  0.850  0.020  0.980
 B2B  C10  H10   single  0.970  0.020  1.090
 B2B  C11  H11   single  0.970  0.020  1.090
 B2B  O11  HO11  single  0.850  0.020  0.980
 B2B  C12  H12   single  0.970  0.020  1.090
 B2B  C12  H12A  single  0.970  0.020  1.090
 B2B  C14  H14   single  0.970  0.020  1.090
 B2B  C15  H15   single  0.970  0.020  1.090
 B2B  C16  H16   single  0.970  0.020  1.090
 B2B  C16  H16A  single  0.970  0.020  1.090
 B2B  C17  H17   single  0.970  0.020  1.090
 B2B  C17  H17A  single  0.970  0.020  1.090
 B2B  C18  H18   single  0.970  0.020  1.090
 B2B  C19  H19   single  0.970  0.020  1.090
 B2B  C19  H19A  single  0.970  0.020  1.090
 B2B  C20  H20   single  0.970  0.020  1.090
 B2B  C21  H21   single  0.970  0.020  1.090
 B2B  C21  H21A  single  0.970  0.020  1.090
 B2B  C21  H21B  single  0.970  0.020  1.090
 B2B  C22  H22   single  0.970  0.020  1.090
 B2B  C22  H22A  single  0.970  0.020  1.090
 B2B  C22  H22B  single  0.970  0.020  1.090
 B2B  C23  H23   single  0.970  0.020  1.090
 B2B  C23  H23A  single  0.970  0.020  1.090
 B2B  C23  H23B  single  0.970  0.020  1.090
 B2B  C24  H24   single  0.970  0.020  1.090
 B2B  C24  H24A  single  0.970  0.020  1.090
 B2B  C24  H24B  single  0.970  0.020  1.090
 B2B  C25  H25   single  0.970  0.020  1.090
 B2B  C25  H25A  single  0.970  0.020  1.090
 B2B  C25  H25B  single  0.970  0.020  1.090
 B2B  C26  H26   single  0.970  0.020  1.090
 B2B  C26  H26A  single  0.970  0.020  1.090
 B2B  C27  H27   single  0.970  0.020  1.090
 B2B  C27  H27A  single  0.970  0.020  1.090
 B2B  C28  H28   single  0.930  0.020  1.080
 B2B  C30  H30   single  0.930  0.020  1.080
 B2B  C31  H31   single  0.930  0.020  1.080
 B2B  C32  H32   single  0.970  0.020  1.090
 B2B  C32  H51   single  0.970  0.020  1.090
 B2B  C33  H33   single  0.970  0.020  1.090
 B2B  C33  H33A  single  0.970  0.020  1.090
 B2B  C33  H54   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
 B2B  O2    C1   C2    124.38  3.000
 B2B  O2    C1   O1    123.23  3.000
 B2B  C2    C1   O1    112.39  3.000
 B2B  HO1   O1   C1    110.00  3.000
 B2B  C5    C2   C3    124.73  3.000
 B2B  C3    C2   C1    118.09  3.000
 B2B  C5    C2   C1    117.15  3.000
 B2B  C6    C3   C4    113.21  3.000
 B2B  C4    C3   C2    122.93  3.000
 B2B  C6    C3   C2    123.85  3.000
 B2B  HO3   O3   C4    110.15  3.000
 B2B  O13   C4   O3    124.75  3.000
 B2B  O13   C4   C3    123.50  3.000
 B2B  O3    C4   C3    111.56  3.000
 B2B  C9    O4   C8    119.58  3.000
 B2B  H5B   C5   H5A   107.16  3.000
 B2B  H5B   C5   H5    107.25  3.000
 B2B  H5A   C5   H5    107.37  3.000
 B2B  H5B   C5   C2    110.95  3.000
 B2B  H5A   C5   C2    110.95  3.000
 B2B  H5    C5   C2    112.89  3.000
 B2B  HO5   O5   C6    108.37  3.000
 B2B  H6    C6   C7    108.95  3.000
 B2B  H6    C6   O5    110.32  3.000
 B2B  C7    C6   O5    112.04  3.000
 B2B  H6    C6   C3    108.78  3.000
 B2B  C7    C6   C3    109.23  3.000
 B2B  O5    C6   C3    107.45  3.000
 B2B  H7A   C7   H7    106.16  3.000
 B2B  H7A   C7   C8    109.68  3.000
 B2B  H7    C7   C8    107.48  3.000
 B2B  H7A   C7   C6    110.93  3.000
 B2B  H7    C7   C6    109.95  3.000
 B2B  C8    C7   C6    112.39  3.000
 B2B  HO7   O7   C11   106.86  3.000
 B2B  C7    C8   O6    124.07  3.000
 B2B  O6    C8   O4    124.60  3.000
 B2B  C7    C8   O4    111.32  3.000
 B2B  H9    C9   C21   109.09  3.000
 B2B  H9    C9   C10   108.55  3.000
 B2B  C21   C9   C10   116.55  3.000
 B2B  H9    C9   O4    108.47  3.000
 B2B  C21   C9   O4    105.86  3.000
 B2B  C10   C9   O4    108.06  3.000
 B2B  HO9   O9   C15   108.41  3.000
 B2B  H10   C10  C22   107.75  3.000
 B2B  H10   C10  C11   104.25  3.000
 B2B  C22   C10  C11   113.64  3.000
 B2B  H10   C10  C9    105.77  3.000
 B2B  C22   C10  C9    113.03  3.000
 B2B  C11   C10  C9    111.60  3.000
 B2B  H11   C11  C12   107.48  3.000
 B2B  H11   C11  C10   106.73  3.000
 B2B  C12   C11  C10   110.82  3.000
 B2B  H11   C11  O7    110.37  3.000
 B2B  C12   C11  O7    111.49  3.000
 B2B  C10   C11  O7    109.82  3.000
 B2B  H12A  C12  H12   105.45  3.000
 B2B  H12A  C12  C13   107.29  3.000
 B2B  H12   C12  C13   109.07  3.000
 B2B  H12A  C12  C11   110.39  3.000
 B2B  H12   C12  C11   110.21  3.000
 B2B  C13   C12  C11   114.05  3.000
 B2B  C14   C13  C12   117.62  3.000
 B2B  C14   C13  O8    120.88  3.000
 B2B  C12   C13  O8    121.48  3.000
 B2B  H14   C14  C23   108.38  3.000
 B2B  H14   C14  C15   109.01  3.000
 B2B  C23   C14  C15   112.23  3.000
 B2B  H14   C14  C13   106.06  3.000
 B2B  C23   C14  C13   110.38  3.000
 B2B  C15   C14  C13   110.55  3.000
 B2B  H15   C15  C16   106.81  3.000
 B2B  H15   C15  C14   108.12  3.000
 B2B  C16   C15  C14   113.85  3.000
 B2B  H15   C15  O9    110.07  3.000
 B2B  C16   C15  O9    112.22  3.000
 B2B  C14   C15  O9    105.72  3.000
 B2B  H16A  C16  H16   105.10  3.000
 B2B  H16A  C16  C17   110.62  3.000
 B2B  H16   C16  C17   110.44  3.000
 B2B  H16A  C16  C15   107.12  3.000
 B2B  H16   C16  C15   108.22  3.000
 B2B  C17   C16  C15   114.83  3.000
 B2B  H17A  C17  H17   105.58  3.000
 B2B  H17A  C17  C18   108.63  3.000
 B2B  H17   C17  C18   108.14  3.000
 B2B  H17A  C17  C16   109.33  3.000
 B2B  H17   C17  C16   109.43  3.000
 B2B  C18   C17  C16   115.29  3.000
 B2B  H18   C18  C24   106.78  3.000
 B2B  H18   C18  C19   108.06  3.000
 B2B  C24   C18  C19   109.87  3.000
 B2B  H18   C18  C17   106.10  3.000
 B2B  C24   C18  C17   111.81  3.000
 B2B  C19   C18  C17   113.84  3.000
 B2B  H19A  C19  H19   105.15  3.000
 B2B  H19A  C19  C20   108.93  3.000
 B2B  H19   C19  C20   108.12  3.000
 B2B  H19A  C19  C18   108.19  3.000
 B2B  H19   C19  C18   108.95  3.000
 B2B  C20   C19  C18   116.87  3.000
 B2B  H20   C20  C26   105.87  3.000
 B2B  H20   C20  C25   106.93  3.000
 B2B  C26   C20  C25   111.74  3.000
 B2B  H20   C20  C19   108.20  3.000
 B2B  C26   C20  C19   113.83  3.000
 B2B  C25   C20  C19   109.90  3.000
 B2B  H21B  C21  H21A  108.10  3.000
 B2B  H21B  C21  H21   108.00  3.000
 B2B  H21A  C21  H21   108.07  3.000
 B2B  H21B  C21  C9    110.31  3.000
 B2B  H21A  C21  C9    112.29  3.000
 B2B  H21   C21  C9    109.94  3.000
 B2B  H22B  C22  H22A  107.75  3.000
 B2B  H22B  C22  H22   107.61  3.000
 B2B  H22A  C22  H22   106.92  3.000
 B2B  H22B  C22  C10   112.29  3.000
 B2B  H22A  C22  C10   110.94  3.000
 B2B  H22   C22  C10   111.10  3.000
 B2B  H23B  C23  H23A  108.02  3.000
 B2B  H23B  C23  H23   107.72  3.000
 B2B  H23A  C23  H23   107.14  3.000
 B2B  H23B  C23  C14   112.20  3.000
 B2B  H23A  C23  C14   111.37  3.000
 B2B  H23   C23  C14   110.19  3.000
 B2B  H24B  C24  H24A  107.67  3.000
 B2B  H24B  C24  H24   107.61  3.000
 B2B  H24A  C24  H24   107.22  3.000
 B2B  H24B  C24  C18   111.28  3.000
 B2B  H24A  C24  C18   111.91  3.000
 B2B  H24   C24  C18   110.94  3.000
 B2B  H25B  C25  H25A  107.24  3.000
 B2B  H25B  C25  H25   107.72  3.000
 B2B  H25A  C25  H25   107.63  3.000
 B2B  H25B  C25  C20   111.75  3.000
 B2B  H25A  C25  C20   110.90  3.000
 B2B  H25   C25  C20   111.39  3.000
 B2B  H26A  C26  H26   105.83  3.000
 B2B  H26A  C26  C27   109.07  3.000
 B2B  H26   C26  C27   108.25  3.000
 B2B  H26A  C26  C20   108.32  3.000
 B2B  H26   C26  C20   109.77  3.000
 B2B  C27   C26  C20   115.20  3.000
 B2B  H27A  C27  H27   106.61  3.000
 B2B  H27A  C27  C28   111.21  3.000
 B2B  H27   C27  C28   108.57  3.000
 B2B  H27A  C27  C26   110.06  3.000
 B2B  H27   C27  C26   109.80  3.000
 B2B  C28   C27  C26   110.50  3.000
 B2B  H28   C28  C29   117.65  3.000
 B2B  H28   C28  C27   115.49  3.000
 B2B  C29   C28  C27   126.82  3.000
 B2B  C32   C29  C30   119.65  3.000
 B2B  C32   C29  C28   123.18  3.000
 B2B  C30   C29  C28   117.15  3.000
 B2B  H30   C30  C31   117.84  3.000
 B2B  H30   C30  C29   115.49  3.000
 B2B  C31   C30  C29   126.67  3.000
 B2B  H31   C31  C34   117.54  3.000
 B2B  H31   C31  C30   122.06  3.000
 B2B  C34   C31  C30   120.41  3.000
 B2B  H51   C32  H32   105.40  3.000
 B2B  H51   C32  C33   109.61  3.000
 B2B  H32   C32  C33   109.36  3.000
 B2B  H51   C32  C29   109.74  3.000
 B2B  H32   C32  C29   110.06  3.000
 B2B  C33   C32  C29   112.43  3.000
 B2B  H54   C33  H33A  107.73  3.000
 B2B  H54   C33  H33   107.90  3.000
 B2B  H33A  C33  H33   107.75  3.000
 B2B  H54   C33  C32   110.84  3.000
 B2B  H33A  C33  C32   111.58  3.000
 B2B  H33   C33  C32   110.89  3.000
 B2B  C31   C34  O12   125.68  3.000
 B2B  O12   C34  O11   122.68  3.000
 B2B  C31   C34  O11   111.63  3.000
 B2B  HO11  O11  C34   109.66  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
 B2B  CONST_01  HO1   O1   C1   C2    180.00   0.0  0
 B2B  CONST_02  HO1   O1   C1   O2      0.00   0.0  0
 B2B  CONST_03  HO3   O3   C4   C3    180.00   0.0  0
 B2B  CONST_04  HO11  O11  C34  O12     0.00   0.0  0
 B2B  CONST_05  HO3   O3   C4   O13     0.00   0.0  0
 B2B  CONST_06  HO11  O11  C34  C31   180.00   0.0  0
 B2B  Var_01    C6    C3   C2   C1   -174.99   0.0  2
 B2B  Var_02    C4    C3   C2   C1      6.17   0.0  2
 B2B  Var_03    C5    C2   C3   C4   -175.78   0.0  2
 B2B  Var_04    C6    C3   C2   C5      3.06   0.0  2
 B2B  Var_05    C30   C29  C28  C27   179.06   0.0  2
 B2B  Var_06    C32   C29  C28  C27    -2.47   0.0  2
 B2B  Var_07    C34   C31  C30  C29   179.64   0.0  2
 B2B  Var_08    C5    C2   C1   O1     16.35  30.0  2
 B2B  Var_09    C3    C2   C1   O1   -165.45  30.0  2
 B2B  Var_10    O3    C4   C3   C2   -105.50  30.0  2
 B2B  Var_11    O13   C4   C3   C2     79.31  30.0  2
 B2B  Var_12    C5    C2   C1   O2   -162.76  30.0  2
 B2B  Var_13    C3    C2   C1   O2     15.44  30.0  2
 B2B  Var_14    C6    C3   C4   O3     75.55  30.0  2
 B2B  Var_15    C6    C7   C8   O4   -168.47  30.0  2
 B2B  Var_16    O13   C4   C3   C6    -99.65  30.0  2
 B2B  Var_17    O6    C8   C7   C6     12.47  30.0  3
 B2B  Var_18    C9    O4   C8   O6      4.28  30.0  2
 B2B  Var_19    C9    O4   C8   C7   -174.77  30.0  2
 B2B  Var_20    C11   C12  C13  O8    -13.86  30.0  2
 B2B  Var_21    C14   C13  C12  C11   164.49  30.0  3
 B2B  Var_22    C30   C31  C34  O11  -179.51  30.0  2
 B2B  Var_23    C30   C31  C34  O12     0.48  30.0  2
 B2B  Var_24    C18   C17  C16  C15  -171.10  30.0  3
 B2B  Var_25    C28   C27  C26  C20  -174.01  30.0  1
 B2B  Var_26    C29   C28  C27  C26   -94.45  30.0  3
 B2B  Var_27    C31   C30  C29  C28  -179.97  30.0  2
 B2B  Var_28    C33   C32  C29  C28   -96.48  30.0  2
 B2B  Var_29    C33   C32  C29  C30    81.96  30.0  2
 B2B  Var_30    C32   C29  C30  C31     1.50  30.0  3
 B2B  Var_31    H31   C31  C30  C29    -0.11   0.0  2
 B2B  Var_32    H28   C28  C29  C30     1.72   0.0  2
 B2B  Var_33    H28   C28  C29  C32  -179.81   0.0  2
 B2B  Var_34    H30   C30  C31  C34    -0.41   0.0  2
 B2B  Var_35    H5    C5   C2   C1    178.60  30.0  3
 B2B  Var_36    H5A   C5   C2   C1    -60.83  30.0  3
 B2B  Var_37    H5B   C5   C2   C1     58.18  30.0  3
 B2B  Var_38    H5    C5   C2   C3      0.53  30.0  3
 B2B  Var_39    H5A   C5   C2   C3    121.11  30.0  3
 B2B  Var_40    H5B   C5   C2   C3   -119.89  30.0  3
 B2B  Var_41    H7    C7   C8   O4     70.42  30.0  2
 B2B  Var_42    H7A   C7   C8   O4    -44.57  30.0  2
 B2B  Var_43    H7    C7   C8   O6   -108.64  30.0  2
 B2B  Var_44    H7A   C7   C8   O6    136.37  30.0  2
 B2B  Var_45    H12   C12  C13  O8   -137.54  30.0  2
 B2B  Var_46    H12A  C12  C13  O8    108.71  30.0  2
 B2B  Var_47    H31   C31  C34  O11     0.26  30.0  2
 B2B  Var_48    H31   C31  C34  O12  -179.76  30.0  2
 B2B  Var_49    H12   C12  C13  C14    40.81  30.0  2
 B2B  Var_50    H12A  C12  C13  C14   -72.94  30.0  2
 B2B  Var_51    H17   C17  C16  C15   -48.98  30.0  3
 B2B  Var_52    H17A  C17  C16  C15    66.21  30.0  3
 B2B  Var_53    H16   C16  C17  C18    66.21  30.0  1
 B2B  Var_54    H16A  C16  C17  C18   -49.72  30.0  1
 B2B  Var_55    H27   C27  C26  C20   -54.28  30.0  1
 B2B  Var_56    H27A  C27  C26  C20    62.78  30.0  1
 B2B  Var_57    H28   C28  C27  C26    82.94  30.0  3
 B2B  Var_58    H26   C26  C27  C28    62.70  30.0  3
 B2B  Var_59    H26A  C26  C27  C28   -51.99  30.0  3
 B2B  Var_60    H30   C30  C29  C28     0.08  30.0  2
 B2B  Var_61    H32   C32  C29  C28    25.69  30.0  2
 B2B  Var_62    H51   C32  C29  C28   141.25  30.0  2
 B2B  Var_63    H27   C27  C28  C29   145.08  30.0  1
 B2B  Var_64    H27A  C27  C28  C29    28.10  30.0  1
 B2B  Var_65    H33   C33  C32  C29  -178.27  30.0  3
 B2B  Var_66    H33A  C33  C32  C29   -58.15  30.0  3
 B2B  Var_67    H54   C33  C32  C29    61.91  30.0  3
 B2B  Var_68    H32   C32  C29  C30  -155.87  30.0  2
 B2B  Var_69    H51   C32  C29  C30   -40.31  30.0  2
 B2B  Var_70    H30   C30  C29  C32  -178.45  30.0  2
 B2B  Var_71    H31   C31  C30  H30   179.83   0.0  2

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
 B2B  chir_01  C6   C3   O5   C7   positiv
 B2B  chir_02  C9   O4   C21  C10  positiv
 B2B  chir_03  C10  C9   C11  C22  positiv
 B2B  chir_04  C11  O7   C10  C12  negativ
 B2B  chir_05  C14  C13  C15  C23  positiv
 B2B  chir_06  C15  O9   C14  C16  positiv
 B2B  chir_07  C18  C17  C19  C24  negativ
 B2B  chir_08  C20  C26  C25  C19  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
 B2B  plan-1  C27   0.020
 B2B  plan-1  C28   0.020
 B2B  plan-1  C29   0.020
 B2B  plan-1  C30   0.020
 B2B  plan-1  C32   0.020
 B2B  plan-1  H28   0.020
 B2B  plan-2  C29   0.020
 B2B  plan-2  C30   0.020
 B2B  plan-2  C31   0.020
 B2B  plan-2  C34   0.020
 B2B  plan-2  H30   0.020
 B2B  plan-2  H31   0.020
 B2B  plan-3  C12   0.020
 B2B  plan-3  C13   0.020
 B2B  plan-3  C14   0.020
 B2B  plan-3  O8    0.020
 B2B  plan-4  C1    0.020
 B2B  plan-4  O1    0.020
 B2B  plan-4  C2    0.020
 B2B  plan-4  O2    0.020
 B2B  plan-4  HO1   0.020
 B2B  plan-5  C3    0.020
 B2B  plan-5  O3    0.020
 B2B  plan-5  C4    0.020
 B2B  plan-5  O13   0.020
 B2B  plan-5  HO3   0.020
 B2B  plan-6  C31   0.020
 B2B  plan-6  C34   0.020
 B2B  plan-6  HO11  0.020
 B2B  plan-6  O11   0.020
 B2B  plan-6  O12   0.020
 B2B  plan-7  C1    0.020
 B2B  plan-7  C2    0.020
 B2B  plan-7  C3    0.020
 B2B  plan-7  C4    0.020
 B2B  plan-7  C5    0.020
 B2B  plan-7  C6    0.020
 B2B  plan-8  O4    0.020
 B2B  plan-8  O6    0.020
 B2B  plan-8  C7    0.020
 B2B  plan-8  C8    0.020

