# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 14:57:11 2022
#   Inital geometry file: a 243 line input string
#   Ligand name: beta,beta-carotene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1
#
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
 BCR  BCR  'beta,beta-carotene       '  ligand  96  40  .  2013-04-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BCR
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
 BCR  C1    C  CT    0  -0.157  66.6015  70.4778  86.7299
 BCR  C2    C  CH2   0  -0.411  67.2948  69.1287  86.9483
 BCR  C3    C  CH2   0  -0.446  68.7364  69.1338  86.4798
 BCR  C4    C  CH2   0  -0.467  68.7901  69.4276  84.9915
 BCR  C5    C  C     0   0.005  67.8850  70.5487  84.5522
 BCR  C6    C  C     0   0.132  66.8772  71.0082  85.3196
 BCR  C7    C  C1    0  -0.310  65.9799  72.0903  84.8964
 BCR  C8    C  C1    0  -0.269  65.3605  72.1802  83.7076
 BCR  C9    C  C     0   0.120  64.4780  73.2568  83.2931
 BCR  C10   C  C1    0  -0.304  63.9727  73.2183  82.0345
 BCR  C11   C  C1    0  -0.257  63.1246  74.1922  81.4054
 BCR  C33   C  CH3   0  -0.730  68.2286  71.0780  83.1886
 BCR  C31   C  CH3   0  -0.642  67.0970  71.4944  87.7686
 BCR  C32   C  CH3   0  -0.638  65.0974  70.2658  86.9349
 BCR  C34   C  CH3   0  -0.763  64.1937  74.3541  84.2738
 BCR  C12   C  C1    0  -0.288  62.7057  74.0765  80.1244
 BCR  C13   C  C     0   0.119  61.8898  75.0340  79.4142
 BCR  C14   C  C1    0  -0.304  61.5703  74.7686  78.1190
 BCR  C15   C  C1    0  -0.253  60.8089  75.5887  77.2256
 BCR  C16   C  C1    0  -0.253  60.5536  75.2380  75.9410
 BCR  C17   C  C1    0  -0.304  59.8148  76.0713  75.0408
 BCR  C18   C  C     0   0.119  59.5192  75.8215  73.7368
 BCR  C19   C  C1    0  -0.288  58.7756  76.8196  73.0039
 BCR  C20   C  C1    0  -0.257  58.4216  76.7421  71.7007
 BCR  C21   C  C1    0  -0.304  57.6846  77.7806  71.0359
 BCR  C22   C  C     0   0.120  57.2829  77.8055  69.7404
 BCR  C23   C  C1    0  -0.268  56.5261  78.9578  69.2815
 BCR  C24   C  C1    0  -0.312  56.0232  79.1217  68.0464
 BCR  C25   C  C     0   0.131  55.2213  80.2643  67.5902
 BCR  C26   C  C     0   0.006  55.5850  81.5460  67.7900
 BCR  C27   C  CH2   0  -0.467  54.7382  82.7082  67.3398
 BCR  C28   C  CH2   0  -0.446  53.6640  82.3422  66.3318
 BCR  C29   C  CH2   0  -0.410  52.9798  81.0567  66.7544
 BCR  C30   C  CT    0  -0.157  53.9504  79.8739  66.8291
 BCR  C35   C  CH3   0  -0.761  61.4548  76.2717  80.1401
 BCR  C36   C  CH3   0  -0.761  59.9281  74.5708  73.0179
 BCR  C37   C  CH3   0  -0.763  57.5665  76.7097  68.7582
 BCR  C38   C  CH3   0  -0.728  56.8536  81.9738  68.4722
 BCR  C39   C  CH3   0  -0.642  54.3207  79.4057  65.4147
 BCR  C40   C  CH3   0  -0.637  53.2288  78.7272  67.5469
 BCR  HC21  H  HCH2  0   0.224  67.2273  68.8612  88.0071
 BCR  HC22  H  HCH2  0   0.218  66.7475  68.3533  86.4001
 BCR  HC31  H  HCH2  0   0.220  69.3118  69.8849  87.0275
 BCR  HC32  H  HCH2  0   0.230  69.2098  68.1723  86.6897
 BCR  HC41  H  HCH2  0   0.232  69.8157  69.6589  84.6894
 BCR  HC42  H  HCH2  0   0.232  68.5201  68.5274  84.4244
 BCR  HC7   H  H     0   0.250  65.7707  72.8492  85.6459
 BCR  HC8   H  H     0   0.241  65.5168  71.3918  82.9770
 BCR  H10C  H  H     0   0.237  64.2511  72.3688  81.4153
 BCR  H11C  H  H     0   0.254  62.8241  75.0606  81.9799
 BCR  H331  H  HCH3  0   0.245  67.8067  72.0598  82.9868
 BCR  H332  H  HCH3  0   0.232  69.3127  71.1437  83.0750
 BCR  H333  H  HCH3  0   0.236  67.8767  70.4042  82.4023
 BCR  H311  H  HCH3  0   0.229  66.6078  72.4633  87.6549
 BCR  H312  H  HCH3  0   0.224  66.8791  71.1393  88.7787
 BCR  H313  H  HCH3  0   0.228  68.1722  71.6603  87.6957
 BCR  H321  H  HCH3  0   0.226  64.5345  71.1996  86.8921
 BCR  H322  H  HCH3  0   0.223  64.6852  69.5942  86.1793
 BCR  H323  H  HCH3  0   0.224  64.9134  69.8195  87.9150
 BCR  H341  H  HCH3  0   0.256  63.5095  75.1050  83.8878
 BCR  H342  H  HCH3  0   0.245  63.7548  73.9524  85.1897
 BCR  H343  H  HCH3  0   0.245  65.1135  74.8653  84.5658
 BCR  H12C  H  H     0   0.238  63.0136  73.1988  79.5615
 BCR  H14C  H  H     0   0.241  61.9385  73.8360  77.6978
 BCR  H15C  H  H     0   0.249  60.4241  76.5396  77.5808
 BCR  H16C  H  H     0   0.249  60.9373  74.2869  75.5854
 BCR  H17C  H  H     0   0.241  59.4641  77.0126  75.4574
 BCR  H19C  H  H     0   0.238  58.4872  77.7075  73.5614
 BCR  H20C  H  H     0   0.254  58.7038  75.8650  71.1301
 BCR  H21C  H  H     0   0.236  57.4210  78.6365  71.6529
 BCR  H23C  H  H     0   0.240  56.3450  79.7287  70.0251
 BCR  H24C  H  H     0   0.250  56.1500  78.3173  67.3264
 BCR  H271  H  HCH2  0   0.231  54.2775  83.1588  68.2282
 BCR  H272  H  HCH2  0   0.231  55.3886  83.4865  66.9295
 BCR  H281  H  HCH2  0   0.230  52.9373  83.1533  66.2483
 BCR  H282  H  HCH2  0   0.220  54.1091  82.2282  65.3399
 BCR  H291  H  HCH2  0   0.218  52.5251  81.2071  67.7399
 BCR  H292  H  HCH2  0   0.224  52.1637  80.8037  66.0716
 BCR  H351  H  HCH3  0   0.257  60.8367  76.9272  79.5329
 BCR  H352  H  HCH3  0   0.246  60.8821  76.0167  81.0338
 BCR  H353  H  HCH3  0   0.246  62.3180  76.8507  80.4749
 BCR  H361  H  HCH3  0   0.246  60.5710  74.8019  72.1661
 BCR  H362  H  HCH3  0   0.257  60.4668  73.8724  73.6526
 BCR  H363  H  HCH3  0   0.246  59.0561  74.0470  72.6213
 BCR  H371  H  HCH3  0   0.245  56.6382  76.2783  68.3770
 BCR  H372  H  HCH3  0   0.244  58.1117  77.0931  67.8933
 BCR  H373  H  HCH3  0   0.256  58.1538  75.8987  69.1804
 BCR  H381  H  HCH3  0   0.232  57.3181  82.7920  67.9171
 BCR  H382  H  HCH3  0   0.235  56.6532  82.3594  69.4760
 BCR  H383  H  HCH3  0   0.244  57.5838  81.1740  68.5703
 BCR  H391  H  HCH3  0   0.223  53.4254  79.0930  64.8720
 BCR  H392  H  HCH3  0   0.228  54.8052  80.1931  64.8365
 BCR  H393  H  HCH3  0   0.229  54.9982  78.5501  65.4361
 BCR  H401  H  HCH3  0   0.224  52.2870  78.5036  67.0405
 BCR  H402  H  HCH3  0   0.226  53.8174  77.8089  67.5605
 BCR  H403  H  HCH3  0   0.223  52.9985  78.9912  68.5809

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
 BCR  C1   C2    single  1.532  0.020  1.532
 BCR  C1   C6    single  1.532  0.020  1.532
 BCR  C1   C31   single  1.536  0.020  1.536
 BCR  C1   C32   single  1.533  0.020  1.533
 BCR  C2   C3    single  1.516  0.020  1.516
 BCR  C2   HC21  single  0.970  0.020  1.090
 BCR  C2   HC22  single  0.970  0.020  1.090
 BCR  C3   C4    single  1.518  0.020  1.518
 BCR  C3   HC31  single  0.970  0.020  1.090
 BCR  C3   HC32  single  0.970  0.020  1.090
 BCR  C4   C5    single  1.506  0.020  1.506
 BCR  C4   HC41  single  0.970  0.020  1.090
 BCR  C4   HC42  single  0.970  0.020  1.090
 BCR  C5   C6    double  1.347  0.020  1.347
 BCR  C5   C33   single  1.503  0.020  1.503
 BCR  C6   C7    single  1.468  0.020  1.468
 BCR  C7   C8    double  1.343  0.020  1.343
 BCR  C7   HC7   single  0.930  0.020  1.080
 BCR  C8   C9    single  1.453  0.020  1.453
 BCR  C8   HC8   single  0.930  0.020  1.080
 BCR  C9   C10   double  1.357  0.020  1.357
 BCR  C9   C34   single  1.499  0.020  1.499
 BCR  C10  C11   single  1.436  0.020  1.436
 BCR  C10  H10C  single  0.930  0.020  1.080
 BCR  C11  C12   double  1.353  0.020  1.353
 BCR  C11  H11C  single  0.930  0.020  1.080
 BCR  C33  H331  single  0.970  0.020  1.090
 BCR  C33  H332  single  0.970  0.020  1.090
 BCR  C33  H333  single  0.970  0.020  1.090
 BCR  C31  H311  single  0.970  0.020  1.090
 BCR  C31  H312  single  0.970  0.020  1.090
 BCR  C31  H313  single  0.970  0.020  1.090
 BCR  C32  H321  single  0.970  0.020  1.090
 BCR  C32  H322  single  0.970  0.020  1.090
 BCR  C32  H323  single  0.970  0.020  1.090
 BCR  C34  H341  single  0.970  0.020  1.090
 BCR  C34  H342  single  0.970  0.020  1.090
 BCR  C34  H343  single  0.970  0.020  1.090
 BCR  C12  C13   single  1.445  0.020  1.445
 BCR  C12  H12C  single  0.930  0.020  1.080
 BCR  C13  C14   double  1.360  0.020  1.360
 BCR  C13  C35   single  1.499  0.020  1.499
 BCR  C14  C15   single  1.432  0.020  1.432
 BCR  C14  H14C  single  0.930  0.020  1.080
 BCR  C15  C16   double  1.356  0.020  1.356
 BCR  C15  H15C  single  0.930  0.020  1.080
 BCR  C16  C17   single  1.432  0.020  1.432
 BCR  C16  H16C  single  0.930  0.020  1.080
 BCR  C17  C18   double  1.360  0.020  1.360
 BCR  C17  H17C  single  0.930  0.020  1.080
 BCR  C18  C19   single  1.444  0.020  1.444
 BCR  C18  C36   single  1.499  0.020  1.499
 BCR  C19  C20   double  1.353  0.020  1.353
 BCR  C19  H19C  single  0.930  0.020  1.080
 BCR  C20  C21   single  1.437  0.020  1.437
 BCR  C20  H20C  single  0.930  0.020  1.080
 BCR  C21  C22   double  1.357  0.020  1.357
 BCR  C21  H21C  single  0.930  0.020  1.080
 BCR  C22  C23   single  1.453  0.020  1.453
 BCR  C22  C37   single  1.499  0.020  1.499
 BCR  C23  C24   double  1.344  0.020  1.344
 BCR  C23  H23C  single  0.930  0.020  1.080
 BCR  C24  C25   single  1.469  0.020  1.469
 BCR  C24  H24C  single  0.930  0.020  1.080
 BCR  C25  C26   double  1.347  0.020  1.347
 BCR  C25  C30   single  1.532  0.020  1.532
 BCR  C26  C27   single  1.507  0.020  1.507
 BCR  C26  C38   single  1.503  0.020  1.503
 BCR  C27  C28   single  1.518  0.020  1.518
 BCR  C27  H271  single  0.970  0.020  1.090
 BCR  C27  H272  single  0.970  0.020  1.090
 BCR  C28  C29   single  1.516  0.020  1.516
 BCR  C28  H281  single  0.970  0.020  1.090
 BCR  C28  H282  single  0.970  0.020  1.090
 BCR  C29  C30   single  1.532  0.020  1.532
 BCR  C29  H291  single  0.970  0.020  1.090
 BCR  C29  H292  single  0.970  0.020  1.090
 BCR  C30  C39   single  1.535  0.020  1.535
 BCR  C30  C40   single  1.533  0.020  1.533
 BCR  C35  H351  single  0.970  0.020  1.090
 BCR  C35  H352  single  0.970  0.020  1.090
 BCR  C35  H353  single  0.970  0.020  1.090
 BCR  C36  H361  single  0.970  0.020  1.090
 BCR  C36  H362  single  0.970  0.020  1.090
 BCR  C36  H363  single  0.970  0.020  1.090
 BCR  C37  H371  single  0.970  0.020  1.090
 BCR  C37  H372  single  0.970  0.020  1.090
 BCR  C37  H373  single  0.970  0.020  1.090
 BCR  C38  H381  single  0.970  0.020  1.090
 BCR  C38  H382  single  0.970  0.020  1.090
 BCR  C38  H383  single  0.970  0.020  1.090
 BCR  C39  H391  single  0.970  0.020  1.090
 BCR  C39  H392  single  0.970  0.020  1.090
 BCR  C39  H393  single  0.970  0.020  1.090
 BCR  C40  H401  single  0.970  0.020  1.090
 BCR  C40  H402  single  0.970  0.020  1.090
 BCR  C40  H403  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
 BCR  C32   C1   C31   108.53  3.000
 BCR  C32   C1   C6    110.34  3.000
 BCR  C31   C1   C6    109.60  3.000
 BCR  C32   C1   C2    107.65  3.000
 BCR  C31   C1   C2    109.91  3.000
 BCR  C6    C1   C2    110.77  3.000
 BCR  HC22  C2   HC21  106.27  3.000
 BCR  HC22  C2   C3    108.83  3.000
 BCR  HC21  C2   C3    111.01  3.000
 BCR  HC22  C2   C1    109.00  3.000
 BCR  HC21  C2   C1    108.98  3.000
 BCR  C3    C2   C1    112.53  3.000
 BCR  HC32  C3   HC31  106.29  3.000
 BCR  HC32  C3   C4    110.09  3.000
 BCR  HC31  C3   C4    109.85  3.000
 BCR  HC32  C3   C2    110.48  3.000
 BCR  HC31  C3   C2    110.36  3.000
 BCR  C4    C3   C2    109.72  3.000
 BCR  HC42  C4   HC41  105.14  3.000
 BCR  HC42  C4   C5    108.18  3.000
 BCR  HC41  C4   C5    109.00  3.000
 BCR  HC42  C4   C3    109.82  3.000
 BCR  HC41  C4   C3    110.17  3.000
 BCR  C5    C4   C3    114.12  3.000
 BCR  C33   C5   C6    124.59  3.000
 BCR  C33   C5   C4    112.92  3.000
 BCR  C6    C5   C4    122.49  3.000
 BCR  C7    C6   C5    122.98  3.000
 BCR  C7    C6   C1    114.25  3.000
 BCR  C5    C6   C1    122.74  3.000
 BCR  HC7   C7   C8    118.34  3.000
 BCR  HC7   C7   C6    115.69  3.000
 BCR  C8    C7   C6    125.89  3.000
 BCR  HC8   C8   C9    115.69  3.000
 BCR  HC8   C8   C7    118.70  3.000
 BCR  C9    C8   C7    125.61  3.000
 BCR  C34   C9   C10   123.86  3.000
 BCR  C34   C9   C8    118.11  3.000
 BCR  C10   C9   C8    118.03  3.000
 BCR  H10C  C10  C11   115.56  3.000
 BCR  H10C  C10  C9    117.07  3.000
 BCR  C11   C10  C9    127.36  3.000
 BCR  H11C  C11  C12   118.99  3.000
 BCR  H11C  C11  C10   118.34  3.000
 BCR  C12   C11  C10   122.66  3.000
 BCR  H333  C33  H332  106.36  3.000
 BCR  H333  C33  H331  107.33  3.000
 BCR  H332  C33  H331  108.15  3.000
 BCR  H333  C33  C5    111.21  3.000
 BCR  H332  C33  C5    110.04  3.000
 BCR  H331  C33  C5    113.44  3.000
 BCR  H313  C31  H312  107.93  3.000
 BCR  H313  C31  H311  107.46  3.000
 BCR  H312  C31  H311  107.18  3.000
 BCR  H313  C31  C1    111.94  3.000
 BCR  H312  C31  C1    110.23  3.000
 BCR  H311  C31  C1    111.88  3.000
 BCR  H323  C32  H322  107.82  3.000
 BCR  H323  C32  H321  107.33  3.000
 BCR  H322  C32  H321  107.73  3.000
 BCR  H323  C32  C1    109.98  3.000
 BCR  H322  C32  C1    111.29  3.000
 BCR  H321  C32  C1    112.50  3.000
 BCR  H343  C34  H342  106.64  3.000
 BCR  H343  C34  H341  107.56  3.000
 BCR  H342  C34  H341  107.40  3.000
 BCR  H343  C34  C9    110.97  3.000
 BCR  H342  C34  C9    110.83  3.000
 BCR  H341  C34  C9    113.13  3.000
 BCR  H12C  C12  C13   116.14  3.000
 BCR  H12C  C12  C11   118.14  3.000
 BCR  C13   C12  C11   125.72  3.000
 BCR  C35   C13  C14   123.64  3.000
 BCR  C35   C13  C12   118.23  3.000
 BCR  C14   C13  C12   118.13  3.000
 BCR  H14C  C14  C15   115.44  3.000
 BCR  H14C  C14  C13   117.16  3.000
 BCR  C15   C14  C13   127.39  3.000
 BCR  H15C  C15  C16   118.02  3.000
 BCR  H15C  C15  C14   119.08  3.000
 BCR  C16   C15  C14   122.89  3.000
 BCR  H16C  C16  C17   119.10  3.000
 BCR  H16C  C16  C15   118.07  3.000
 BCR  C17   C16  C15   122.83  3.000
 BCR  H17C  C17  C18   117.14  3.000
 BCR  H17C  C17  C16   115.42  3.000
 BCR  C18   C17  C16   127.44  3.000
 BCR  C36   C18  C19   118.27  3.000
 BCR  C36   C18  C17   123.61  3.000
 BCR  C19   C18  C17   118.12  3.000
 BCR  H19C  C19  C20   118.12  3.000
 BCR  H19C  C19  C18   116.15  3.000
 BCR  C20   C19  C18   125.73  3.000
 BCR  H20C  C20  C21   118.36  3.000
 BCR  H20C  C20  C19   119.05  3.000
 BCR  C21   C20  C19   122.60  3.000
 BCR  H21C  C21  C22   117.10  3.000
 BCR  H21C  C21  C20   115.51  3.000
 BCR  C22   C21  C20   127.39  3.000
 BCR  C37   C22  C23   118.13  3.000
 BCR  C37   C22  C21   123.81  3.000
 BCR  C23   C22  C21   118.06  3.000
 BCR  H23C  C23  C24   118.70  3.000
 BCR  H23C  C23  C22   115.68  3.000
 BCR  C24   C23  C22   125.60  3.000
 BCR  H24C  C24  C25   115.70  3.000
 BCR  H24C  C24  C23   118.36  3.000
 BCR  C25   C24  C23   125.79  3.000
 BCR  C30   C25  C26   122.69  3.000
 BCR  C30   C25  C24   114.15  3.000
 BCR  C26   C25  C24   123.14  3.000
 BCR  C38   C26  C27   112.99  3.000
 BCR  C38   C26  C25   124.48  3.000
 BCR  C27   C26  C25   122.53  3.000
 BCR  H272  C27  H271  105.13  3.000
 BCR  H272  C27  C28   110.07  3.000
 BCR  H271  C27  C28   109.84  3.000
 BCR  H272  C27  C26   109.07  3.000
 BCR  H271  C27  C26   108.10  3.000
 BCR  C28   C27  C26   114.22  3.000
 BCR  H282  C28  H281  106.20  3.000
 BCR  H282  C28  C29   110.38  3.000
 BCR  H281  C28  C29   110.53  3.000
 BCR  H282  C28  C27   109.85  3.000
 BCR  H281  C28  C27   110.04  3.000
 BCR  C29   C28  C27   109.79  3.000
 BCR  H292  C29  H291  106.48  3.000
 BCR  H292  C29  C30   108.94  3.000
 BCR  H291  C29  C30   108.97  3.000
 BCR  H292  C29  C28   111.03  3.000
 BCR  H291  C29  C28   108.76  3.000
 BCR  C30   C29  C28   112.48  3.000
 BCR  C40   C30  C39   108.47  3.000
 BCR  C40   C30  C29   107.59  3.000
 BCR  C39   C30  C29   110.09  3.000
 BCR  C40   C30  C25   110.39  3.000
 BCR  C39   C30  C25   109.59  3.000
 BCR  C29   C30  C25   110.67  3.000
 BCR  H353  C35  H352  106.71  3.000
 BCR  H353  C35  H351  107.53  3.000
 BCR  H352  C35  H351  107.46  3.000
 BCR  H353  C35  C13   110.90  3.000
 BCR  H352  C35  C13   110.83  3.000
 BCR  H351  C35  C13   113.11  3.000
 BCR  H363  C36  H362  107.45  3.000
 BCR  H363  C36  H361  106.76  3.000
 BCR  H362  C36  H361  107.45  3.000
 BCR  H363  C36  C18   110.88  3.000
 BCR  H362  C36  C18   113.03  3.000
 BCR  H361  C36  C18   110.98  3.000
 BCR  H373  C37  H372  107.46  3.000
 BCR  H373  C37  H371  107.46  3.000
 BCR  H372  C37  H371  106.66  3.000
 BCR  H373  C37  C22   113.16  3.000
 BCR  H372  C37  C22   110.91  3.000
 BCR  H371  C37  C22   110.90  3.000
 BCR  H383  C38  H382  107.43  3.000
 BCR  H383  C38  H381  108.13  3.000
 BCR  H382  C38  H381  106.27  3.000
 BCR  H383  C38  C26   113.48  3.000
 BCR  H382  C38  C26   111.24  3.000
 BCR  H381  C38  C26   109.97  3.000
 BCR  H393  C39  H392  107.50  3.000
 BCR  H393  C39  H391  107.10  3.000
 BCR  H392  C39  H391  107.90  3.000
 BCR  H393  C39  C30   111.76  3.000
 BCR  H392  C39  C30   112.05  3.000
 BCR  H391  C39  C30   110.31  3.000
 BCR  H403  C40  H402  107.80  3.000
 BCR  H403  C40  H401  107.86  3.000
 BCR  H402  C40  H401  107.38  3.000
 BCR  H403  C40  C30   111.21  3.000
 BCR  H402  C40  C30   112.43  3.000
 BCR  H401  C40  C30   109.98  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
 BCR  Var_01  C4    C3   C2   C1    -60.86  30.0  1
 BCR  Var_02  C4    C5   C6   C1      2.88  30.0  1
 BCR  Var_03  C5    C6   C1   C2    -17.70  30.0  1
 BCR  Var_04  C5    C4   C3   C2     44.13  30.0  1
 BCR  Var_05  C6    C1   C2   C3     46.65  30.0  1
 BCR  Var_06  C6    C5   C4   C3    -16.44  30.0  1
 BCR  Var_07  C28   C27  C26  C25   -15.89  30.0  1
 BCR  Var_08  C28   C29  C30  C25    47.25  30.0  1
 BCR  Var_09  C29   C30  C25  C26   -18.43  30.0  1
 BCR  Var_10  C29   C28  C27  C26    43.50  30.0  1
 BCR  Var_11  C30   C25  C26  C27     3.04  30.0  1
 BCR  Var_12  C30   C29  C28  C27   -60.81  30.0  1
 BCR  Var_13  C8    C7   C6   C1   -134.11  30.0  2
 BCR  Var_14  C26   C25  C24  C23    49.50  30.0  2
 BCR  Var_15  H311  C31  C1   C2   -178.85  30.0  3
 BCR  Var_16  H321  C32  C1   C2    174.49  30.0  3
 BCR  Var_17  H331  C33  C5   C4   -162.12  30.0  3
 BCR  Var_18  H381  C38  C26  C25   136.14  30.0  3
 BCR  Var_19  H391  C39  C30  C25   178.14  30.0  3
 BCR  Var_20  H401  C40  C30  C25   175.85  30.0  3
 BCR  Var_21  C9    C8   C7   C6   -179.73   0.0  2
 BCR  Var_22  C25   C24  C23  C22   177.91   0.0  2
 BCR  Var_23  C11   C10  C9   C8   -177.73   0.0  2
 BCR  Var_24  C13   C12  C11  C10  -177.92   0.0  2
 BCR  Var_25  C15   C14  C13  C12  -178.27   0.0  2
 BCR  Var_26  C17   C16  C15  C14  -178.71   0.0  2
 BCR  Var_27  C19   C18  C17  C16  -178.93   0.0  2
 BCR  Var_28  C21   C20  C19  C18  -179.71   0.0  2
 BCR  Var_29  C23   C22  C21  C20   179.13   0.0  2
 BCR  Var_30  C10   C9   C8   C7    177.56  30.0  2
 BCR  Var_31  C12   C11  C10  C9    177.99  30.0  2
 BCR  Var_32  C14   C13  C12  C11   179.24  30.0  2
 BCR  Var_33  C16   C15  C14  C13   179.40  30.0  2
 BCR  Var_34  C18   C17  C16  C15   179.16  30.0  2
 BCR  Var_35  C20   C19  C18  C17   178.72  30.0  2
 BCR  Var_36  C22   C21  C20  C19   179.87  30.0  2
 BCR  Var_37  C24   C23  C22  C21  -178.00  30.0  2
 BCR  Var_38  H341  C34  C9   C8   -178.82  30.0  3
 BCR  Var_39  H351  C35  C13  C12  -179.35  30.0  3
 BCR  Var_40  H361  C36  C18  C17  -119.50  30.0  3
 BCR  Var_41  H371  C37  C22  C21   119.24  30.0  3

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
 BCR  plan-1  C22   0.020
 BCR  plan-1  C23   0.020
 BCR  plan-1  C24   0.020
 BCR  plan-1  C25   0.020
 BCR  plan-1  H23C  0.020
 BCR  plan-1  H24C  0.020
 BCR  plan-2  C6    0.020
 BCR  plan-2  C7    0.020
 BCR  plan-2  C8    0.020
 BCR  plan-2  C9    0.020
 BCR  plan-2  HC7   0.020
 BCR  plan-2  HC8   0.020
 BCR  plan-3  C8    0.020
 BCR  plan-3  C9    0.020
 BCR  plan-3  C10   0.020
 BCR  plan-3  C11   0.020
 BCR  plan-3  C34   0.020
 BCR  plan-3  H10C  0.020
 BCR  plan-4  C10   0.020
 BCR  plan-4  C11   0.020
 BCR  plan-4  C12   0.020
 BCR  plan-4  C13   0.020
 BCR  plan-4  H11C  0.020
 BCR  plan-4  H12C  0.020
 BCR  plan-5  C12   0.020
 BCR  plan-5  C13   0.020
 BCR  plan-5  C14   0.020
 BCR  plan-5  C15   0.020
 BCR  plan-5  C35   0.020
 BCR  plan-5  H14C  0.020
 BCR  plan-6  C14   0.020
 BCR  plan-6  C15   0.020
 BCR  plan-6  C16   0.020
 BCR  plan-6  C17   0.020
 BCR  plan-6  H15C  0.020
 BCR  plan-6  H16C  0.020
 BCR  plan-7  C16   0.020
 BCR  plan-7  C17   0.020
 BCR  plan-7  C18   0.020
 BCR  plan-7  C19   0.020
 BCR  plan-7  C36   0.020
 BCR  plan-7  H17C  0.020
 BCR  plan-8  C18   0.020
 BCR  plan-8  C19   0.020
 BCR  plan-8  C20   0.020
 BCR  plan-8  C21   0.020
 BCR  plan-8  H19C  0.020
 BCR  plan-8  H20C  0.020
 BCR  plan-9  C20   0.020
 BCR  plan-9  C21   0.020
 BCR  plan-9  C22   0.020
 BCR  plan-9  C23   0.020
 BCR  plan-9  C37   0.020
 BCR  plan-9  H21C  0.020

