#
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
B12      B12 '.                                   ' .                 179  91 .
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B12
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 B12           O4     O    OP        0.000      0.037   -0.108    0.074
 B12           P      P    P         0.000      1.085    1.078   -0.010
 B12           O5     O    OP        0.000      2.144    0.975    1.430
 B12           O2     O    O2        0.000      1.997    0.939   -1.325
 B12           C3R    C    CH1       0.000      1.480    0.416   -2.547
 B12           H3R    H    H         0.000      0.398    0.327   -2.382
 B12           C2R    C    CH1       0.000      1.930    1.367   -3.672
 B12           H2R    H    H         0.000      1.074    1.790   -4.215
 B12           C1R    C    CH1       0.000      2.888    0.591   -4.587
 B12           H1R    H    H         0.000      2.599    0.587   -5.648
 B12           N1B    N    NR5       0.000      4.257    1.168   -4.536
 B12           C8B    C    CR56      0.000      4.717    2.212   -5.239
 B12           C9B    C    CR56      0.000      6.118    2.462   -4.845
 B12           C4B    C    CR16      0.000      6.921    3.463   -5.368
 B12           H4B    H    H         0.000      7.941    3.609   -5.034
 B12           C5B    C    CR6       0.000      6.353    4.267   -6.340
 B12           C6B    C    CR6       0.000      4.915    4.031   -6.741
 B12           C7B    C    CR16      0.000      4.153    3.020   -6.189
 B12           H7B    H    H         0.000      3.127    2.862   -6.496
 B12           C6M    C    CH3       0.000      4.270    4.906   -7.777
 B12           HM63   H    H         0.000      3.232    4.976   -7.581
 B12           HM62   H    H         0.000      4.703    5.872   -7.741
 B12           HM61   H    H         0.000      4.421    4.486   -8.736
 B12           C5M    C    CH3       0.000      7.170    5.376   -6.931
 B12           HM53   H    H         0.000      6.530    6.168   -7.221
 B12           HM52   H    H         0.000      7.862    5.726   -6.210
 B12           HM51   H    H         0.000      7.693    5.015   -7.777
 B12           N3B    N    NRD5      0.000      6.349    1.524   -3.918
 B12           C2B    C    CR15      0.000      5.245    0.762   -3.734
 B12           H2B    H    H         0.000      5.164   -0.064   -3.038
 B12           O6R    O    O2        0.000      2.869   -0.758   -4.104
 B12           C4R    C    CH1       0.000      2.115   -0.926   -2.888
 B12           H4R    H    H         0.000      2.771   -1.183   -2.044
 B12           C5R    C    CH2       0.000      1.193   -2.124   -3.046
 B12           H5R1   H    H         0.000      0.464   -1.930   -3.835
 B12           H5R2   H    H         0.000      0.669   -2.316   -2.107
 B12           O8R    O    OH1       0.000      1.991   -3.275   -3.398
 B12           HOR8   H    H         0.000      1.418   -4.048   -3.502
 B12           O7R    O    OH1       0.000      2.596    2.515   -3.138
 B12           HOR7   H    H         0.000      2.869    3.094   -3.863
 B12           O3     O    O2        0.000      0.444    2.552   -0.081
 B12           C2P    C    CH1       0.000     -0.912    2.855   -0.385
 B12           H2P    H    H         0.000     -1.346    1.851   -0.488
 B12           C3P    C    CH3       0.000     -0.880    3.749   -1.625
 B12           H3P3   H    H         0.000     -0.418    3.230   -2.424
 B12           H3P2   H    H         0.000     -1.870    4.009   -1.900
 B12           H3P1   H    H         0.000     -0.331    4.630   -1.413
 B12           C1P    C    CH2       0.000     -1.776    3.480    0.675
 B12           H1P1   H    H         0.000     -2.716    3.815    0.231
 B12           H1P2   H    H         0.000     -1.256    4.336    1.112
 B12           N59    N    NH1       0.000     -2.047    2.508    1.698
 B12           H59    H    H         0.000     -1.581    1.618    1.798
 B12           C57    C    C         0.000     -2.998    2.840    2.575
 B12           O58    O    O         0.000     -3.602    3.921    2.486
 B12           C56    C    CH2       0.000     -3.044    1.765    3.614
 B12           H561   H    H         0.000     -2.041    1.559    3.992
 B12           H562   H    H         0.000     -3.469    0.850    3.195
 B12           C55    C    CH2       0.000     -3.894    2.243    4.712
 B12           H551   H    H         0.000     -4.932    2.068    4.420
 B12           H552   H    H         0.000     -3.722    3.317    4.812
 B12           C17    C    CT        0.000     -3.614    1.553    6.047
 B12           C54    C    CH3       0.000     -3.527    2.562    7.199
 B12           H543   H    H         0.000     -3.204    2.069    8.080
 B12           H542   H    H         0.000     -2.836    3.326    6.951
 B12           H541   H    H         0.000     -4.481    2.992    7.367
 B12           C18    C    CH1       0.000     -2.623    0.326    6.417
 B12           H18    H    H         0.000     -1.816   -0.228    5.918
 B12           C19    C    C         0.000     -3.474   -0.916    6.675
 B12           C60    C    CH2       0.000     -1.215    0.638    6.798
 B12           H601   H    H         0.000     -0.927    0.000    7.636
 B12           H602   H    H         0.000     -1.156    1.685    7.102
 B12           C61    C    C         0.000     -0.282    0.396    5.634
 B12           N62    N    NH2       0.000      0.805    1.216    5.535
 B12           H622   H    H         0.000      0.965    1.949    6.220
 B12           H621   H    H         0.000      1.470    1.104    4.774
 B12           O63    O    O         0.000     -0.327   -0.404    4.668
 B12           C16    C    C         0.000     -4.952    0.943    6.412
 B12           N24    N    NT        0.000     -4.866   -0.399    6.778
 B12           C15    C    C         0.000     -6.020    1.663    6.578
 B12           C53    C    CH3       0.000     -6.184    3.121    6.453
 B12           H533   H    H         0.000     -5.479    3.603    7.075
 B12           H532   H    H         0.000     -6.026    3.402    5.447
 B12           H531   H    H         0.000     -7.163    3.385    6.749
 B12           C14    C    C         0.000     -7.243    1.192    7.162
 B12           C13    C    CH1       0.000     -8.718    1.706    7.021
 B12           H13    H    H         0.000     -8.724    2.799    6.908
 B12           C48    C    CH2       0.000     -9.473    1.390    5.718
 B12           H481   H    H         0.000    -10.488    1.774    5.841
 B12           H482   H    H         0.000     -9.506    0.302    5.630
 B12           C49    C    CH2       0.000     -8.859    1.977    4.477
 B12           H491   H    H         0.000     -7.776    1.842    4.462
 B12           H492   H    H         0.000     -9.094    3.039    4.376
 B12           C50    C    C         0.000     -9.489    1.202    3.317
 B12           N52    N    NH2       0.000     -8.783    1.266    2.161
 B12           H522   H    H         0.000     -7.918    1.794    2.116
 B12           H521   H    H         0.000     -9.113    0.786    1.330
 B12           O51    O    O         0.000    -10.487    0.443    3.159
 B12           C12    C    CT        0.000     -9.430    1.173    8.324
 B12           C46    C    CH3       0.000    -10.652    0.386    7.722
 B12           H463   H    H         0.000    -11.330    1.063    7.262
 B12           H462   H    H         0.000    -10.314   -0.311    6.995
 B12           H461   H    H         0.000    -11.161   -0.140    8.493
 B12           C47    C    CH3       0.000     -9.977    2.296    9.208
 B12           H473   H    H         0.000     -9.207    2.995    9.410
 B12           H472   H    H         0.000    -10.774    2.784    8.710
 B12           H471   H    H         0.000    -10.329    1.889   10.121
 B12           C11    C    C         0.000     -8.367    0.120    8.783
 B12           N23    N    NT        0.000     -7.120    0.143    8.143
 B12           C10    C    C1        0.000     -8.820   -0.924    9.393
 B12           H10    H    H         0.000     -9.870   -0.772    9.576
 B12           C9     C    C         0.000     -8.220   -2.122    9.821
 B12           C8     C    CH1       0.000     -8.670   -3.208   10.824
 B12           H8     H    H         0.000     -8.655   -3.075   11.914
 B12           C41    C    CH2       0.000    -10.054   -3.351   10.286
 B12           H411   H    H         0.000    -10.369   -4.359   10.565
 B12           H412   H    H         0.000     -9.949   -3.292    9.201
 B12           C42    C    CH2       0.000    -11.084   -2.358   10.746
 B12           H421   H    H         0.000    -10.554   -1.434   10.988
 B12           H422   H    H         0.000    -11.540   -2.762   11.652
 B12           C43    C    C         0.000    -12.164   -2.069    9.720
 B12           N45    N    NH2       0.000    -12.998   -1.066   10.003
 B12           H452   H    H         0.000    -12.890   -0.546   10.863
 B12           H451   H    H         0.000    -13.738   -0.826    9.358
 B12           O44    O    O         0.000    -12.506   -2.718    8.691
 B12           C7     C    CT        0.000     -7.766   -4.392   10.392
 B12           C36    C    CH3       0.000     -8.626   -5.609   10.008
 B12           H363   H    H         0.000     -9.186   -5.929   10.849
 B12           H362   H    H         0.000     -9.289   -5.343    9.225
 B12           H361   H    H         0.000     -7.999   -6.400    9.683
 B12           C37    C    CH2       0.000     -6.856   -4.580   11.584
 B12           H371   H    H         0.000     -7.027   -5.589   11.966
 B12           H372   H    H         0.000     -7.157   -3.851   12.339
 B12           C38    C    C         0.000     -5.413   -4.405   11.268
 B12           N40    N    NH2       0.000     -4.538   -5.253   11.781
 B12           H402   H    H         0.000     -4.855   -6.003   12.375
 B12           H401   H    H         0.000     -3.557   -5.146   11.576
 B12           O39    O    O         0.000     -4.952   -3.440   10.635
 B12           C6     C    C         0.000     -7.005   -3.822    9.151
 B12           N22    N    NT        0.000     -7.172   -2.445    8.920
 B12           C5     C    C         0.000     -6.118   -4.462    8.501
 B12           C35    C    CH3       0.000     -5.961   -5.868    8.865
 B12           H353   H    H         0.000     -4.988   -6.184    8.604
 B12           H352   H    H         0.000     -6.106   -5.972    9.906
 B12           H351   H    H         0.000     -6.678   -6.440    8.343
 B12           C4     C    C         0.000     -5.268   -3.980    7.457
 B12           C3     C    CH1       0.000     -4.020   -4.687    7.016
 B12           H3     H    H         0.000     -3.981   -5.373    7.874
 B12           C30    C    CH2       0.000     -3.938   -5.919    6.181
 B12           H301   H    H         0.000     -2.919   -6.306    6.240
 B12           H302   H    H         0.000     -4.164   -5.648    5.147
 B12           C31    C    CH2       0.000     -4.890   -6.958    6.639
 B12           H311   H    H         0.000     -5.916   -6.587    6.682
 B12           H312   H    H         0.000     -4.613   -7.372    7.611
 B12           C32    C    C         0.000     -4.787   -8.018    5.597
 B12           N33    N    NH2       0.000     -5.643   -9.050    5.820
 B12           H332   H    H         0.000     -6.261   -9.042    6.626
 B12           H331   H    H         0.000     -5.674   -9.840    5.184
 B12           O34    O    O         0.000     -4.102   -8.153    4.567
 B12           C2     C    CT        0.000     -2.883   -3.655    6.777
 B12           C25    C    CH3       0.000     -1.859   -4.105    5.761
 B12           H253   H    H         0.000     -2.346   -4.328    4.849
 B12           H252   H    H         0.000     -1.154   -3.330    5.609
 B12           H251   H    H         0.000     -1.365   -4.968    6.121
 B12           C1     C    CT        0.000     -3.617   -2.398    6.442
 B12           C20    C    CH3       0.000     -3.697   -2.456    4.905
 B12           H203   H    H         0.000     -2.733   -2.297    4.491
 B12           H202   H    H         0.000     -4.055   -3.406    4.602
 B12           H201   H    H         0.000     -4.357   -1.704    4.553
 B12           N21    N    NT        0.000     -5.114   -2.730    6.931
 B12           CO     CO   CO        0.000     -6.185   -1.396    7.706
 B12           C26    C    CH2       0.000     -2.209   -3.195    8.055
 B12           H261   H    H         0.000     -3.028   -2.778    8.645
 B12           H262   H    H         0.000     -1.551   -2.388    7.727
 B12           C27    C    C         0.000     -1.440   -4.156    8.883
 B12           O28    O    O         0.000     -1.144   -5.322    8.620
 B12           N29    N    NH2       0.000     -1.013   -3.752   10.078
 B12           H292   H    H         0.000     -1.215   -2.816   10.397
 B12           H291   H    H         0.000     -0.487   -4.383   10.665
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 B12      O4     n/a    P      START
 B12      P      O4     O3     .
 B12      O5     P      .      .
 B12      O2     P      C3R    .
 B12      C3R    O2     C2R    .
 B12      H3R    C3R    .      .
 B12      C2R    C3R    O7R    .
 B12      H2R    C2R    .      .
 B12      C1R    C2R    O6R    .
 B12      H1R    C1R    .      .
 B12      N1B    C1R    C8B    .
 B12      C8B    N1B    C9B    .
 B12      C9B    C8B    N3B    .
 B12      C4B    C9B    C5B    .
 B12      H4B    C4B    .      .
 B12      C5B    C4B    C5M    .
 B12      C6B    C5B    C6M    .
 B12      C7B    C6B    H7B    .
 B12      H7B    C7B    .      .
 B12      C6M    C6B    HM61   .
 B12      HM63   C6M    .      .
 B12      HM62   C6M    .      .
 B12      HM61   C6M    .      .
 B12      C5M    C5B    HM51   .
 B12      HM53   C5M    .      .
 B12      HM52   C5M    .      .
 B12      HM51   C5M    .      .
 B12      N3B    C9B    C2B    .
 B12      C2B    N3B    H2B    .
 B12      H2B    C2B    .      .
 B12      O6R    C1R    C4R    .
 B12      C4R    O6R    C5R    .
 B12      H4R    C4R    .      .
 B12      C5R    C4R    O8R    .
 B12      H5R1   C5R    .      .
 B12      H5R2   C5R    .      .
 B12      O8R    C5R    HOR8   .
 B12      HOR8   O8R    .      .
 B12      O7R    C2R    HOR7   .
 B12      HOR7   O7R    .      .
 B12      O3     P      C2P    .
 B12      C2P    O3     C1P    .
 B12      H2P    C2P    .      .
 B12      C3P    C2P    H3P1   .
 B12      H3P3   C3P    .      .
 B12      H3P2   C3P    .      .
 B12      H3P1   C3P    .      .
 B12      C1P    C2P    N59    .
 B12      H1P1   C1P    .      .
 B12      H1P2   C1P    .      .
 B12      N59    C1P    C57    .
 B12      H59    N59    .      .
 B12      C57    N59    C56    .
 B12      O58    C57    .      .
 B12      C56    C57    C55    .
 B12      H561   C56    .      .
 B12      H562   C56    .      .
 B12      C55    C56    C17    .
 B12      H551   C55    .      .
 B12      H552   C55    .      .
 B12      C17    C55    C16    .
 B12      C54    C17    H541   .
 B12      H543   C54    .      .
 B12      H542   C54    .      .
 B12      H541   C54    .      .
 B12      C18    C17    C60    .
 B12      H18    C18    .      .
 B12      C19    C18    .      .
 B12      C60    C18    C61    .
 B12      H601   C60    .      .
 B12      H602   C60    .      .
 B12      C61    C60    O63    .
 B12      N62    C61    H621   .
 B12      H622   N62    .      .
 B12      H621   N62    .      .
 B12      O63    C61    .      .
 B12      C16    C17    C15    .
 B12      N24    C16    .      .
 B12      C15    C16    C14    .
 B12      C53    C15    H531   .
 B12      H533   C53    .      .
 B12      H532   C53    .      .
 B12      H531   C53    .      .
 B12      C14    C15    C13    .
 B12      C13    C14    C12    .
 B12      H13    C13    .      .
 B12      C48    C13    C49    .
 B12      H481   C48    .      .
 B12      H482   C48    .      .
 B12      C49    C48    C50    .
 B12      H491   C49    .      .
 B12      H492   C49    .      .
 B12      C50    C49    O51    .
 B12      N52    C50    H521   .
 B12      H522   N52    .      .
 B12      H521   N52    .      .
 B12      O51    C50    .      .
 B12      C12    C13    C11    .
 B12      C46    C12    H461   .
 B12      H463   C46    .      .
 B12      H462   C46    .      .
 B12      H461   C46    .      .
 B12      C47    C12    H471   .
 B12      H473   C47    .      .
 B12      H472   C47    .      .
 B12      H471   C47    .      .
 B12      C11    C12    C10    .
 B12      N23    C11    .      .
 B12      C10    C11    C9     .
 B12      H10    C10    .      .
 B12      C9     C10    C8     .
 B12      C8     C9     C7     .
 B12      H8     C8     .      .
 B12      C41    C8     C42    .
 B12      H411   C41    .      .
 B12      H412   C41    .      .
 B12      C42    C41    C43    .
 B12      H421   C42    .      .
 B12      H422   C42    .      .
 B12      C43    C42    O44    .
 B12      N45    C43    H451   .
 B12      H452   N45    .      .
 B12      H451   N45    .      .
 B12      O44    C43    .      .
 B12      C7     C8     C6     .
 B12      C36    C7     H361   .
 B12      H363   C36    .      .
 B12      H362   C36    .      .
 B12      H361   C36    .      .
 B12      C37    C7     C38    .
 B12      H371   C37    .      .
 B12      H372   C37    .      .
 B12      C38    C37    O39    .
 B12      N40    C38    H401   .
 B12      H402   N40    .      .
 B12      H401   N40    .      .
 B12      O39    C38    .      .
 B12      C6     C7     C5     .
 B12      N22    C6     .      .
 B12      C5     C6     C4     .
 B12      C35    C5     H351   .
 B12      H353   C35    .      .
 B12      H352   C35    .      .
 B12      H351   C35    .      .
 B12      C4     C5     C3     .
 B12      C3     C4     C2     .
 B12      H3     C3     .      .
 B12      C30    C3     C31    .
 B12      H301   C30    .      .
 B12      H302   C30    .      .
 B12      C31    C30    C32    .
 B12      H311   C31    .      .
 B12      H312   C31    .      .
 B12      C32    C31    O34    .
 B12      N33    C32    H331   .
 B12      H332   N33    .      .
 B12      H331   N33    .      .
 B12      O34    C32    .      .
 B12      C2     C3     C26    .
 B12      C25    C2     H251   .
 B12      H253   C25    .      .
 B12      H252   C25    .      .
 B12      H251   C25    .      .
 B12      C1     C2     N21    .
 B12      C20    C1     H201   .
 B12      H203   C20    .      .
 B12      H202   C20    .      .
 B12      H201   C20    .      .
 B12      N21    C1     CO     .
 B12      CO     N21    .      .
 B12      C26    C2     C27    .
 B12      H261   C26    .      .
 B12      H262   C26    .      .
 B12      C27    C26    N29    .
 B12      O28    C27    .      .
 B12      N29    C27    H291   .
 B12      H292   N29    .      .
 B12      H291   N29    .      END
 B12      CO     N22    .    ADD
 B12      CO     N23    .    ADD
 B12      CO     N24    .    ADD
 B12      N21    C4     .    ADD
 B12      N22    C9     .    ADD
 B12      N23    C14    .    ADD
 B12      N24    C19    .    ADD
 B12      C1     C19    .    ADD
 B12      C3R    C4R    .    ADD
 B12      N1B    C2B    .    ADD
 B12      C8B    C7B    .    ADD
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
 B12      CO     N21       single      1.900    0.020
 B12      CO     N22       single      1.900    0.020
 B12      CO     N23       single      1.900    0.020
 B12      CO     N24       single      1.900    0.020
 B12      N21    C1        single      1.472    0.020
 B12      N21    C4        double      1.416    0.020
 B12      N22    C6        single      1.416    0.020
 B12      N22    C9        double      1.416    0.020
 B12      N23    C11       single      1.416    0.020
 B12      N23    C14       double      1.416    0.020
 B12      N24    C16       single      1.416    0.020
 B12      N24    C19       double      1.416    0.020
 B12      C20    C1        single      1.524    0.020
 B12      C1     C2        single      1.524    0.020
 B12      C1     C19       single      1.507    0.020
 B12      H201   C20       single      1.059    0.020
 B12      H202   C20       single      1.059    0.020
 B12      H203   C20       single      1.059    0.020
 B12      C25    C2        single      1.524    0.020
 B12      C26    C2        single      1.524    0.020
 B12      C2     C3        single      1.524    0.020
 B12      H251   C25       single      1.059    0.020
 B12      H252   C25       single      1.059    0.020
 B12      H253   C25       single      1.059    0.020
 B12      C27    C26       single      1.510    0.020
 B12      H261   C26       single      1.092    0.020
 B12      H262   C26       single      1.092    0.020
 B12      O28    C27       double      1.220    0.020
 B12      N29    C27       single      1.332    0.020
 B12      H291   N29       single      1.010    0.020
 B12      H292   N29       single      1.010    0.020
 B12      C30    C3        single      1.524    0.020
 B12      C3     C4        single      1.500    0.020
 B12      H3     C3        single      1.099    0.020
 B12      C31    C30       single      1.524    0.020
 B12      H301   C30       single      1.092    0.020
 B12      H302   C30       single      1.092    0.020
 B12      C32    C31       single      1.510    0.020
 B12      H311   C31       single      1.092    0.020
 B12      H312   C31       single      1.092    0.020
 B12      O34    C32       double      1.220    0.020
 B12      N33    C32       single      1.332    0.020
 B12      H331   N33       single      1.010    0.020
 B12      H332   N33       single      1.010    0.020
 B12      C4     C5        single      1.460    0.020
 B12      C35    C5        single      1.500    0.020
 B12      C5     C6        double      1.330    0.020
 B12      H351   C35       single      1.059    0.020
 B12      H352   C35       single      1.059    0.020
 B12      H353   C35       single      1.059    0.020
 B12      C6     C7        single      1.507    0.020
 B12      C36    C7        single      1.524    0.020
 B12      C37    C7        single      1.524    0.020
 B12      C7     C8        single      1.524    0.020
 B12      H361   C36       single      1.059    0.020
 B12      H362   C36       single      1.059    0.020
 B12      H363   C36       single      1.059    0.020
 B12      C38    C37       single      1.510    0.020
 B12      H371   C37       single      1.092    0.020
 B12      H372   C37       single      1.092    0.020
 B12      O39    C38       double      1.220    0.020
 B12      N40    C38       single      1.332    0.020
 B12      H401   N40       single      1.010    0.020
 B12      H402   N40       single      1.010    0.020
 B12      C41    C8        single      1.524    0.020
 B12      C8     C9        single      1.500    0.020
 B12      H8     C8        single      1.099    0.020
 B12      C42    C41       single      1.524    0.020
 B12      H411   C41       single      1.092    0.020
 B12      H412   C41       single      1.092    0.020
 B12      C43    C42       single      1.510    0.020
 B12      H421   C42       single      1.092    0.020
 B12      H422   C42       single      1.092    0.020
 B12      O44    C43       double      1.220    0.020
 B12      N45    C43       single      1.332    0.020
 B12      H451   N45       single      1.010    0.020
 B12      H452   N45       single      1.010    0.020
 B12      C9     C10       single      1.475    0.020
 B12      C10    C11       double      1.340    0.020
 B12      H10    C10       single      1.077    0.020
 B12      C11    C12       single      1.507    0.020
 B12      C46    C12       single      1.524    0.020
 B12      C47    C12       single      1.524    0.020
 B12      C12    C13       single      1.524    0.020
 B12      H461   C46       single      1.059    0.020
 B12      H462   C46       single      1.059    0.020
 B12      H463   C46       single      1.059    0.020
 B12      H471   C47       single      1.059    0.020
 B12      H472   C47       single      1.059    0.020
 B12      H473   C47       single      1.059    0.020
 B12      C48    C13       single      1.524    0.020
 B12      C13    C14       single      1.500    0.020
 B12      H13    C13       single      1.099    0.020
 B12      C49    C48       single      1.524    0.020
 B12      H481   C48       single      1.092    0.020
 B12      H482   C48       single      1.092    0.020
 B12      C50    C49       single      1.510    0.020
 B12      H491   C49       single      1.092    0.020
 B12      H492   C49       single      1.092    0.020
 B12      O51    C50       double      1.220    0.020
 B12      N52    C50       single      1.332    0.020
 B12      H521   N52       single      1.010    0.020
 B12      H522   N52       single      1.010    0.020
 B12      C14    C15       single      1.460    0.020
 B12      C53    C15       single      1.500    0.020
 B12      C15    C16       double      1.330    0.020
 B12      H531   C53       single      1.059    0.020
 B12      H532   C53       single      1.059    0.020
 B12      H533   C53       single      1.059    0.020
 B12      C16    C17       single      1.507    0.020
 B12      C54    C17       single      1.524    0.020
 B12      C17    C55       single      1.524    0.020
 B12      C18    C17       single      1.524    0.020
 B12      H541   C54       single      1.059    0.020
 B12      H542   C54       single      1.059    0.020
 B12      H543   C54       single      1.059    0.020
 B12      C55    C56       single      1.524    0.020
 B12      H551   C55       single      1.092    0.020
 B12      H552   C55       single      1.092    0.020
 B12      C56    C57       single      1.510    0.020
 B12      H561   C56       single      1.092    0.020
 B12      H562   C56       single      1.092    0.020
 B12      O58    C57       double      1.220    0.020
 B12      C57    N59       single      1.330    0.020
 B12      N59    C1P       single      1.450    0.020
 B12      H59    N59       single      1.010    0.020
 B12      C60    C18       single      1.524    0.020
 B12      C19    C18       single      1.500    0.020
 B12      H18    C18       single      1.099    0.020
 B12      C61    C60       single      1.510    0.020
 B12      H601   C60       single      1.092    0.020
 B12      H602   C60       single      1.092    0.020
 B12      O63    C61       double      1.220    0.020
 B12      N62    C61       single      1.332    0.020
 B12      H621   N62       single      1.010    0.020
 B12      H622   N62       single      1.010    0.020
 B12      C1P    C2P       single      1.524    0.020
 B12      H1P1   C1P       single      1.092    0.020
 B12      H1P2   C1P       single      1.092    0.020
 B12      C3P    C2P       single      1.524    0.020
 B12      C2P    O3        single      1.426    0.020
 B12      H2P    C2P       single      1.099    0.020
 B12      H3P1   C3P       single      1.059    0.020
 B12      H3P2   C3P       single      1.059    0.020
 B12      H3P3   C3P       single      1.059    0.020
 B12      O3     P         single      1.610    0.020
 B12      P      O4        deloc       1.510    0.020
 B12      O5     P         deloc       1.510    0.020
 B12      O2     P         single      1.610    0.020
 B12      C3R    O2        single      1.426    0.020
 B12      C2R    C3R       single      1.524    0.020
 B12      C3R    C4R       single      1.524    0.020
 B12      H3R    C3R       single      1.099    0.020
 B12      O7R    C2R       single      1.432    0.020
 B12      C1R    C2R       single      1.524    0.020
 B12      H2R    C2R       single      1.099    0.020
 B12      HOR7   O7R       single      0.967    0.020
 B12      O6R    C1R       single      1.426    0.020
 B12      N1B    C1R       single      1.485    0.020
 B12      H1R    C1R       single      1.099    0.020
 B12      C4R    O6R       single      1.426    0.020
 B12      C5R    C4R       single      1.524    0.020
 B12      H4R    C4R       single      1.099    0.020
 B12      O8R    C5R       single      1.432    0.020
 B12      H5R1   C5R       single      1.092    0.020
 B12      H5R2   C5R       single      1.092    0.020
 B12      HOR8   O8R       single      0.967    0.020
 B12      C8B    N1B       single      1.337    0.020
 B12      N1B    C2B       single      1.337    0.020
 B12      C9B    C8B       double      1.490    0.020
 B12      C8B    C7B       single      1.390    0.020
 B12      C2B    N3B       double      1.350    0.020
 B12      H2B    C2B       single      1.083    0.020
 B12      N3B    C9B       single      1.350    0.020
 B12      C4B    C9B       single      1.390    0.020
 B12      C5B    C4B       double      1.390    0.020
 B12      H4B    C4B       single      1.083    0.020
 B12      C5M    C5B       single      1.506    0.020
 B12      C6B    C5B       single      1.487    0.020
 B12      HM51   C5M       single      1.059    0.020
 B12      HM52   C5M       single      1.059    0.020
 B12      HM53   C5M       single      1.059    0.020
 B12      C6M    C6B       single      1.506    0.020
 B12      C7B    C6B       double      1.390    0.020
 B12      HM61   C6M       single      1.059    0.020
 B12      HM62   C6M       single      1.059    0.020
 B12      HM63   C6M       single      1.059    0.020
 B12      H7B    C7B       single      1.083    0.020
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
 B12      O4     P      O5      109.500    3.000
 B12      O4     P      O2      109.500    3.000
 B12      O4     P      O3      109.500    3.000
 B12      O5     P      O2      109.500    3.000
 B12      O5     P      O3      109.500    3.000
 B12      O2     P      O3      102.600    3.000
 B12      P      O2     C3R     120.500    3.000
 B12      O2     C3R    H3R     109.470    3.000
 B12      O2     C3R    C2R     109.470    3.000
 B12      O2     C3R    C4R     109.470    3.000
 B12      H3R    C3R    C2R     108.340    3.000
 B12      H3R    C3R    C4R     108.340    3.000
 B12      C2R    C3R    C4R     111.000    3.000
 B12      C3R    C2R    H2R     108.340    3.000
 B12      C3R    C2R    C1R     111.000    3.000
 B12      C3R    C2R    O7R     109.470    3.000
 B12      H2R    C2R    C1R     108.340    3.000
 B12      H2R    C2R    O7R     109.470    3.000
 B12      C1R    C2R    O7R     109.470    3.000
 B12      C2R    C1R    H1R     108.340    3.000
 B12      C2R    C1R    N1B     109.470    3.000
 B12      C2R    C1R    O6R     109.470    3.000
 B12      H1R    C1R    N1B     109.470    3.000
 B12      H1R    C1R    O6R     109.470    3.000
 B12      N1B    C1R    O6R     109.470    3.000
 B12      C1R    N1B    C8B     126.000    3.000
 B12      C1R    N1B    C2B     126.000    3.000
 B12      C8B    N1B    C2B     108.000    3.000
 B12      N1B    C8B    C9B     108.000    3.000
 B12      N1B    C8B    C7B     132.000    3.000
 B12      C9B    C8B    C7B     120.000    3.000
 B12      C8B    C9B    C4B     120.000    3.000
 B12      C8B    C9B    N3B     108.000    3.000
 B12      C4B    C9B    N3B     132.000    3.000
 B12      C9B    C4B    H4B     120.000    3.000
 B12      C9B    C4B    C5B     120.000    3.000
 B12      H4B    C4B    C5B     120.000    3.000
 B12      C4B    C5B    C6B     120.000    3.000
 B12      C4B    C5B    C5M     120.000    3.000
 B12      C6B    C5B    C5M     120.000    3.000
 B12      C5B    C6B    C7B     120.000    3.000
 B12      C5B    C6B    C6M     120.000    3.000
 B12      C7B    C6B    C6M     120.000    3.000
 B12      C6B    C7B    H7B     120.000    3.000
 B12      C6B    C7B    C8B     120.000    3.000
 B12      H7B    C7B    C8B     120.000    3.000
 B12      C6B    C6M    HM63    109.470    3.000
 B12      C6B    C6M    HM62    109.470    3.000
 B12      C6B    C6M    HM61    109.470    3.000
 B12      HM63   C6M    HM62    109.470    3.000
 B12      HM63   C6M    HM61    109.470    3.000
 B12      HM62   C6M    HM61    109.470    3.000
 B12      C5B    C5M    HM53    109.470    3.000
 B12      C5B    C5M    HM52    109.470    3.000
 B12      C5B    C5M    HM51    109.470    3.000
 B12      HM53   C5M    HM52    109.470    3.000
 B12      HM53   C5M    HM51    109.470    3.000
 B12      HM52   C5M    HM51    109.470    3.000
 B12      C9B    N3B    C2B     108.000    3.000
 B12      N3B    C2B    H2B     126.000    3.000
 B12      N3B    C2B    N1B     108.000    3.000
 B12      H2B    C2B    N1B     126.000    3.000
 B12      C1R    O6R    C4R     111.800    3.000
 B12      O6R    C4R    H4R     109.470    3.000
 B12      O6R    C4R    C5R     109.470    3.000
 B12      O6R    C4R    C3R     109.470    3.000
 B12      H4R    C4R    C5R     108.340    3.000
 B12      H4R    C4R    C3R     108.340    3.000
 B12      C5R    C4R    C3R     111.000    3.000
 B12      C4R    C5R    H5R1    109.470    3.000
 B12      C4R    C5R    H5R2    109.470    3.000
 B12      C4R    C5R    O8R     109.470    3.000
 B12      H5R1   C5R    H5R2    107.900    3.000
 B12      H5R1   C5R    O8R     109.470    3.000
 B12      H5R2   C5R    O8R     109.470    3.000
 B12      C5R    O8R    HOR8    109.470    3.000
 B12      C2R    O7R    HOR7    109.470    3.000
 B12      P      O3     C2P     120.500    3.000
 B12      O3     C2P    H2P     109.470    3.000
 B12      O3     C2P    C3P     109.470    3.000
 B12      O3     C2P    C1P     109.470    3.000
 B12      H2P    C2P    C3P     108.340    3.000
 B12      H2P    C2P    C1P     108.340    3.000
 B12      C3P    C2P    C1P     111.000    3.000
 B12      C2P    C3P    H3P3    109.470    3.000
 B12      C2P    C3P    H3P2    109.470    3.000
 B12      C2P    C3P    H3P1    109.470    3.000
 B12      H3P3   C3P    H3P2    109.470    3.000
 B12      H3P3   C3P    H3P1    109.470    3.000
 B12      H3P2   C3P    H3P1    109.470    3.000
 B12      C2P    C1P    H1P1    109.470    3.000
 B12      C2P    C1P    H1P2    109.470    3.000
 B12      C2P    C1P    N59     110.000    3.000
 B12      H1P1   C1P    H1P2    107.900    3.000
 B12      H1P1   C1P    N59     109.470    3.000
 B12      H1P2   C1P    N59     109.470    3.000
 B12      C1P    N59    H59     118.500    3.000
 B12      C1P    N59    C57     121.500    3.000
 B12      H59    N59    C57     120.000    3.000
 B12      N59    C57    O58     123.000    3.000
 B12      N59    C57    C56     116.500    3.000
 B12      O58    C57    C56     120.500    3.000
 B12      C57    C56    H561    109.470    3.000
 B12      C57    C56    H562    109.470    3.000
 B12      C57    C56    C55     109.470    3.000
 B12      H561   C56    H562    107.900    3.000
 B12      H561   C56    C55     109.470    3.000
 B12      H562   C56    C55     109.470    3.000
 B12      C56    C55    H551    109.470    3.000
 B12      C56    C55    H552    109.470    3.000
 B12      C56    C55    C17     111.000    3.000
 B12      H551   C55    H552    107.900    3.000
 B12      H551   C55    C17     109.470    3.000
 B12      H552   C55    C17     109.470    3.000
 B12      C55    C17    C54     111.000    3.000
 B12      C55    C17    C18     111.000    3.000
 B12      C55    C17    C16     109.470    3.000
 B12      C54    C17    C18     111.000    3.000
 B12      C54    C17    C16     109.470    3.000
 B12      C18    C17    C16     109.470    3.000
 B12      C17    C54    H543    109.470    3.000
 B12      C17    C54    H542    109.470    3.000
 B12      C17    C54    H541    109.470    3.000
 B12      H543   C54    H542    109.470    3.000
 B12      H543   C54    H541    109.470    3.000
 B12      H542   C54    H541    109.470    3.000
 B12      C17    C18    H18     108.340    3.000
 B12      C17    C18    C19     109.470    3.000
 B12      C17    C18    C60     111.000    3.000
 B12      H18    C18    C19     108.810    3.000
 B12      H18    C18    C60     108.340    3.000
 B12      C19    C18    C60     109.470    3.000
 B12      C18    C19    N24     120.000    3.000
 B12      C18    C19    C1      120.000    3.000
 B12      N24    C19    C1      120.000    3.000
 B12      C18    C60    H601    109.470    3.000
 B12      C18    C60    H602    109.470    3.000
 B12      C18    C60    C61     109.470    3.000
 B12      H601   C60    H602    107.900    3.000
 B12      H601   C60    C61     109.470    3.000
 B12      H602   C60    C61     109.470    3.000
 B12      C60    C61    N62     116.500    3.000
 B12      C60    C61    O63     120.500    3.000
 B12      N62    C61    O63     123.000    3.000
 B12      C61    N62    H622    120.000    3.000
 B12      C61    N62    H621    120.000    3.000
 B12      H622   N62    H621    120.000    3.000
 B12      C17    C16    N24     120.000    3.000
 B12      C17    C16    C15     120.000    3.000
 B12      N24    C16    C15     120.000    3.000
 B12      C16    N24    CO      109.500    3.000
 B12      C16    N24    C19     109.470    3.000
 B12      CO     N24    C19     109.500    3.000
 B12      C16    C15    C53     120.000    3.000
 B12      C16    C15    C14     120.000    3.000
 B12      C53    C15    C14     120.000    3.000
 B12      C15    C53    H533    109.470    3.000
 B12      C15    C53    H532    109.470    3.000
 B12      C15    C53    H531    109.470    3.000
 B12      H533   C53    H532    109.470    3.000
 B12      H533   C53    H531    109.470    3.000
 B12      H532   C53    H531    109.470    3.000
 B12      C15    C14    C13     120.000    3.000
 B12      C15    C14    N23     120.000    3.000
 B12      C13    C14    N23     120.000    3.000
 B12      C14    C13    H13     108.810    3.000
 B12      C14    C13    C48     109.470    3.000
 B12      C14    C13    C12     109.470    3.000
 B12      H13    C13    C48     108.340    3.000
 B12      H13    C13    C12     108.340    3.000
 B12      C48    C13    C12     111.000    3.000
 B12      C13    C48    H481    109.470    3.000
 B12      C13    C48    H482    109.470    3.000
 B12      C13    C48    C49     111.000    3.000
 B12      H481   C48    H482    107.900    3.000
 B12      H481   C48    C49     109.470    3.000
 B12      H482   C48    C49     109.470    3.000
 B12      C48    C49    H491    109.470    3.000
 B12      C48    C49    H492    109.470    3.000
 B12      C48    C49    C50     109.470    3.000
 B12      H491   C49    H492    107.900    3.000
 B12      H491   C49    C50     109.470    3.000
 B12      H492   C49    C50     109.470    3.000
 B12      C49    C50    N52     116.500    3.000
 B12      C49    C50    O51     120.500    3.000
 B12      N52    C50    O51     123.000    3.000
 B12      C50    N52    H522    120.000    3.000
 B12      C50    N52    H521    120.000    3.000
 B12      H522   N52    H521    120.000    3.000
 B12      C13    C12    C46     111.000    3.000
 B12      C13    C12    C47     111.000    3.000
 B12      C13    C12    C11     109.470    3.000
 B12      C46    C12    C47     111.000    3.000
 B12      C46    C12    C11     109.470    3.000
 B12      C47    C12    C11     109.470    3.000
 B12      C12    C46    H463    109.470    3.000
 B12      C12    C46    H462    109.470    3.000
 B12      C12    C46    H461    109.470    3.000
 B12      H463   C46    H462    109.470    3.000
 B12      H463   C46    H461    109.470    3.000
 B12      H462   C46    H461    109.470    3.000
 B12      C12    C47    H473    109.470    3.000
 B12      C12    C47    H472    109.470    3.000
 B12      C12    C47    H471    109.470    3.000
 B12      H473   C47    H472    109.470    3.000
 B12      H473   C47    H471    109.470    3.000
 B12      H472   C47    H471    109.470    3.000
 B12      C12    C11    N23     120.000    3.000
 B12      C12    C11    C10     120.000    3.000
 B12      N23    C11    C10     120.000    3.000
 B12      C11    N23    CO      109.500    3.000
 B12      C11    N23    C14     109.470    3.000
 B12      CO     N23    C14     109.500    3.000
 B12      C11    C10    H10     120.000    3.000
 B12      C11    C10    C9      120.000    3.000
 B12      H10    C10    C9      120.000    3.000
 B12      C10    C9     C8      120.000    3.000
 B12      C10    C9     N22     120.000    3.000
 B12      C8     C9     N22     120.000    3.000
 B12      C9     C8     H8      108.810    3.000
 B12      C9     C8     C41     109.470    3.000
 B12      C9     C8     C7      109.470    3.000
 B12      H8     C8     C41     108.340    3.000
 B12      H8     C8     C7      108.340    3.000
 B12      C41    C8     C7      111.000    3.000
 B12      C8     C41    H411    109.470    3.000
 B12      C8     C41    H412    109.470    3.000
 B12      C8     C41    C42     111.000    3.000
 B12      H411   C41    H412    107.900    3.000
 B12      H411   C41    C42     109.470    3.000
 B12      H412   C41    C42     109.470    3.000
 B12      C41    C42    H421    109.470    3.000
 B12      C41    C42    H422    109.470    3.000
 B12      C41    C42    C43     109.470    3.000
 B12      H421   C42    H422    107.900    3.000
 B12      H421   C42    C43     109.470    3.000
 B12      H422   C42    C43     109.470    3.000
 B12      C42    C43    N45     116.500    3.000
 B12      C42    C43    O44     120.500    3.000
 B12      N45    C43    O44     123.000    3.000
 B12      C43    N45    H452    120.000    3.000
 B12      C43    N45    H451    120.000    3.000
 B12      H452   N45    H451    120.000    3.000
 B12      C8     C7     C36     111.000    3.000
 B12      C8     C7     C37     111.000    3.000
 B12      C8     C7     C6      109.470    3.000
 B12      C36    C7     C37     111.000    3.000
 B12      C36    C7     C6      109.470    3.000
 B12      C37    C7     C6      109.470    3.000
 B12      C7     C36    H363    109.470    3.000
 B12      C7     C36    H362    109.470    3.000
 B12      C7     C36    H361    109.470    3.000
 B12      H363   C36    H362    109.470    3.000
 B12      H363   C36    H361    109.470    3.000
 B12      H362   C36    H361    109.470    3.000
 B12      C7     C37    H371    109.470    3.000
 B12      C7     C37    H372    109.470    3.000
 B12      C7     C37    C38     109.470    3.000
 B12      H371   C37    H372    107.900    3.000
 B12      H371   C37    C38     109.470    3.000
 B12      H372   C37    C38     109.470    3.000
 B12      C37    C38    N40     116.500    3.000
 B12      C37    C38    O39     120.500    3.000
 B12      N40    C38    O39     123.000    3.000
 B12      C38    N40    H402    120.000    3.000
 B12      C38    N40    H401    120.000    3.000
 B12      H402   N40    H401    120.000    3.000
 B12      C7     C6     N22     120.000    3.000
 B12      C7     C6     C5      120.000    3.000
 B12      N22    C6     C5      120.000    3.000
 B12      C6     N22    CO      109.500    3.000
 B12      C6     N22    C9      109.470    3.000
 B12      CO     N22    C9      109.500    3.000
 B12      C6     C5     C35     120.000    3.000
 B12      C6     C5     C4      120.000    3.000
 B12      C35    C5     C4      120.000    3.000
 B12      C5     C35    H353    109.470    3.000
 B12      C5     C35    H352    109.470    3.000
 B12      C5     C35    H351    109.470    3.000
 B12      H353   C35    H352    109.470    3.000
 B12      H353   C35    H351    109.470    3.000
 B12      H352   C35    H351    109.470    3.000
 B12      C5     C4     C3      120.000    3.000
 B12      C5     C4     N21     120.000    3.000
 B12      C3     C4     N21     120.000    3.000
 B12      C4     C3     H3      108.810    3.000
 B12      C4     C3     C30     109.470    3.000
 B12      C4     C3     C2      109.470    3.000
 B12      H3     C3     C30     108.340    3.000
 B12      H3     C3     C2      108.340    3.000
 B12      C30    C3     C2      111.000    3.000
 B12      C3     C30    H301    109.470    3.000
 B12      C3     C30    H302    109.470    3.000
 B12      C3     C30    C31     111.000    3.000
 B12      H301   C30    H302    107.900    3.000
 B12      H301   C30    C31     109.470    3.000
 B12      H302   C30    C31     109.470    3.000
 B12      C30    C31    H311    109.470    3.000
 B12      C30    C31    H312    109.470    3.000
 B12      C30    C31    C32     109.470    3.000
 B12      H311   C31    H312    107.900    3.000
 B12      H311   C31    C32     109.470    3.000
 B12      H312   C31    C32     109.470    3.000
 B12      C31    C32    N33     116.500    3.000
 B12      C31    C32    O34     120.500    3.000
 B12      N33    C32    O34     123.000    3.000
 B12      C32    N33    H332    120.000    3.000
 B12      C32    N33    H331    120.000    3.000
 B12      H332   N33    H331    120.000    3.000
 B12      C3     C2     C25     111.000    3.000
 B12      C3     C2     C1      111.000    3.000
 B12      C3     C2     C26     111.000    3.000
 B12      C25    C2     C1      111.000    3.000
 B12      C25    C2     C26     111.000    3.000
 B12      C1     C2     C26     111.000    3.000
 B12      C2     C25    H253    109.470    3.000
 B12      C2     C25    H252    109.470    3.000
 B12      C2     C25    H251    109.470    3.000
 B12      H253   C25    H252    109.470    3.000
 B12      H253   C25    H251    109.470    3.000
 B12      H252   C25    H251    109.470    3.000
 B12      C2     C1     C20     111.000    3.000
 B12      C2     C1     N21     109.500    3.000
 B12      C2     C1     C19     111.000    3.000
 B12      C20    C1     N21     109.500    3.000
 B12      C20    C1     C19     109.470    3.000
 B12      N21    C1     C19     109.500    3.000
 B12      C1     C20    H203    109.470    3.000
 B12      C1     C20    H202    109.470    3.000
 B12      C1     C20    H201    109.470    3.000
 B12      H203   C20    H202    109.470    3.000
 B12      H203   C20    H201    109.470    3.000
 B12      H202   C20    H201    109.470    3.000
 B12      C1     N21    CO      109.500    3.000
 B12      C1     N21    C4      109.500    3.000
 B12      CO     N21    C4      109.500    3.000
 B12      N21    CO     N22      90.000    3.000
 B12      N21    CO     N23     180.000    3.000
 B12      N21    CO     N24      90.000    3.000
 B12      N22    CO     N23      90.000    3.000
 B12      N22    CO     N24     180.000    3.000
 B12      N23    CO     N24      90.000    3.000
 B12      C2     C26    H261    109.470    3.000
 B12      C2     C26    H262    109.470    3.000
 B12      C2     C26    C27     109.470    3.000
 B12      H261   C26    H262    107.900    3.000
 B12      H261   C26    C27     109.470    3.000
 B12      H262   C26    C27     109.470    3.000
 B12      C26    C27    O28     120.500    3.000
 B12      C26    C27    N29     116.500    3.000
 B12      O28    C27    N29     123.000    3.000
 B12      C27    N29    H292    120.000    3.000
 B12      C27    N29    H291    120.000    3.000
 B12      H292   N29    H291    120.000    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
 B12      var_2    O4     P      O2     C3R       60.005   20.000   1
 B12      var_3    P      O2     C3R    C2R      121.900   20.000   1
 B12      var_4    O2     C3R    C4R    O6R     -150.000   20.000   3
 B12      var_5    O2     C3R    C2R    O7R        0.000   20.000   3
 B12      var_6    C3R    C2R    C1R    O6R       30.000   20.000   3
 B12      var_7    C2R    C1R    N1B    C8B      -77.762   20.000   1
 B12      CONST_1  C1R    N1B    C2B    N3B      180.000    0.000   0
 B12      CONST_2  C1R    N1B    C8B    C9B      180.000    0.000   0
 B12      CONST_3  N1B    C8B    C7B    C6B      180.000    0.000   0
 B12      CONST_4  N1B    C8B    C9B    N3B        0.000    0.000   0
 B12      CONST_5  C8B    C9B    C4B    C5B        0.000    0.000   0
 B12      CONST_6  C9B    C4B    C5B    C5M      180.000    0.000   0
 B12      CONST_7  C4B    C5B    C6B    C6M      180.000    0.000   0
 B12      CONST_8  C5B    C6B    C7B    C8B        0.000    0.000   0
 B12      var_8    C5B    C6B    C6M    HM61      89.998   20.000   1
 B12      var_9    C4B    C5B    C5M    HM51      89.999   20.000   1
 B12      CONST_9  C8B    C9B    N3B    C2B        0.000    0.000   0
 B12      CONST_10 C9B    N3B    C2B    N1B        0.000    0.000   0
 B12      var_10   C2R    C1R    O6R    C4R      -30.000   20.000   1
 B12      var_11   C1R    O6R    C4R    C5R      150.000   20.000   1
 B12      var_12   O6R    C4R    C5R    O8R       61.456   20.000   3
 B12      var_13   C4R    C5R    O8R    HOR8     180.000   20.000   1
 B12      var_14   C3R    C2R    O7R    HOR7     179.972   20.000   1
 B12      var_15   O4     P      O3     C2P      -64.572   20.000   1
 B12      var_16   P      O3     C2P    C1P      128.981   20.000   1
 B12      var_17   O3     C2P    C3P    H3P1     -60.000   20.000   3
 B12      var_18   O3     C2P    C1P    N59      -65.427   20.000   3
 B12      var_19   C2P    C1P    N59    C57     -175.033   20.000   3
 B12      CONST_11 C1P    N59    C57    C56      180.000    0.000   0
 B12      var_20   N59    C57    C56    C55      180.000   20.000   3
 B12      var_21   C57    C56    C55    C17      175.262   20.000   3
 B12      var_22   C56    C55    C17    C16     -171.316   20.000   1
 B12      var_23   C55    C17    C54    H541      67.622   20.000   1
 B12      var_24   C55    C17    C18    C60      120.000   20.000   1
 B12      CONST_12 C17    C18    C19    N24        0.000    0.000   0
 B12      var_25   C17    C18    C60    C61     -134.538   20.000   3
 B12      var_26   C18    C60    C61    O63        3.071   20.000   3
 B12      CONST_13 C60    C61    N62    H621     180.000    0.000   0
 B12      var_27   C55    C17    C16    C15      -30.000   20.000   1
 B12      CONST_14 C17    C16    N24    CO       180.000    0.000   0
 B12      CONST_15 C16    N24    C19    C18       30.000    0.000   0
 B12      CONST_16 C17    C16    C15    C14      180.000    0.000   0
 B12      var_28   C16    C15    C53    H531    -174.436   20.000   1
 B12      CONST_17 C16    C15    C14    C13      180.000    0.000   0
 B12      var_29   C15    C14    C13    C12      180.000   20.000   3
 B12      var_30   C14    C13    C48    C49      -66.570   20.000   3
 B12      var_31   C13    C48    C49    C50      179.972   20.000   3
 B12      var_32   C48    C49    C50    O51        0.000   20.000   3
 B12      CONST_18 C49    C50    N52    H521     180.000    0.000   0
 B12      var_33   C14    C13    C12    C11        0.000   20.000   1
 B12      var_34   C13    C12    C46    H461     172.722   20.000   1
 B12      var_35   C13    C12    C47    H471    -172.747   20.000   1
 B12      var_36   C13    C12    C11    C10      150.000   20.000   1
 B12      CONST_19 C12    C11    N23    CO      -150.000    0.000   0
 B12      CONST_20 C11    N23    C14    C15      150.000    0.000   0
 B12      CONST_21 C12    C11    C10    C9       180.000    0.000   0
 B12      CONST_22 C11    C10    C9     C8       180.000    0.000   0
 B12      var_37   C10    C9     C8     C7       150.000   20.000   3
 B12      var_38   C9     C8     C41    C42      -75.579   20.000   3
 B12      var_39   C8     C41    C42    C43      174.292   20.000   3
 B12      var_40   C41    C42    C43    O44        0.000   20.000   3
 B12      CONST_23 C42    C43    N45    H451     180.000    0.000   0
 B12      var_41   C9     C8     C7     C6         0.000   20.000   1
 B12      var_42   C8     C7     C36    H361     178.031   20.000   1
 B12      var_43   C8     C7     C37    C38      -59.073   20.000   1
 B12      var_44   C7     C37    C38    O39        5.735   20.000   3
 B12      CONST_24 C37    C38    N40    H401     180.000    0.000   0
 B12      var_45   C8     C7     C6     C5       180.000   20.000   1
 B12      CONST_25 C7     C6     N22    CO       180.000    0.000   0
 B12      CONST_26 C6     N22    C9     C10     -150.000    0.000   0
 B12      CONST_27 C7     C6     C5     C4       180.000    0.000   0
 B12      var_46   C6     C5     C35    H351      84.041   20.000   1
 B12      CONST_28 C6     C5     C4     C3       150.000    0.000   0
 B12      var_47   C5     C4     C3     C2      -120.000   20.000   3
 B12      var_48   C4     C3     C30    C31      -74.591   20.000   3
 B12      var_49   C3     C30    C31    C32      180.000   20.000   3
 B12      var_50   C30    C31    C32    O34        0.000   20.000   3
 B12      CONST_29 C31    C32    N33    H331     180.000    0.000   0
 B12      var_51   C4     C3     C2     C26       90.000   20.000   1
 B12      var_52   C3     C2     C25    H251     -63.449   20.000   1
 B12      var_53   C3     C2     C1     N21       30.000   20.000   1
 B12      var_54   C2     C1     C19    C18       60.000   20.000   1
 B12      var_55   C2     C1     C20    H201     169.463   20.000   1
 B12      var_56   C2     C1     N21    CO       150.000   20.000   1
 B12      CONST_30 C1     N21    C4     C5       150.000    0.000   0
 B12      var_57   C4     N21    CO     N22        0.000   20.000   1
 B12      var_58   C9     N22    CO     N23        0.000   20.000   1
 B12      var_59   C11    N23    CO     N22        0.000   20.000   1
 B12      var_60   C16    N24    CO     N23        0.000   20.000   1
 B12      var_61   C3     C2     C26    C27       50.857   20.000   1
 B12      var_62   C2     C26    C27    N29     -173.936   20.000   3
 B12      CONST_31 C26    C27    N29    H291     180.000    0.000   0
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
 B12      chir_01  CO     N23    N21    N22       cross2
 B12      chir_02  N21    CO     C1     C4        negativ
 B12      chir_03  N22    CO     C6     C9        negativ
 B12      chir_04  N23    CO     C11    C14       positiv
 B12      chir_05  N24    CO     C16    C19       negativ
 B12      chir_06  C1     N21    C20    C2        positiv
 B12      chir_07  C2     C1     C25    C26       negativ
 B12      chir_08  C3     C2     C30    C4        positiv
 B12      chir_09  C7     C6     C36    C37       negativ
 B12      chir_10  C8     C7     C41    C9        positiv
 B12      chir_11  C12    C11    C46    C47       negativ
 B12      chir_12  C13    C12    C48    C14       positiv
 B12      chir_13  C17    C16    C54    C55       positiv
 B12      chir_14  C18    C17    C60    C19       negativ
 B12      chir_15  C2P    C1P    C3P    O3        negativ
 B12      chir_16  C3R    O2     C2R    C4R       negativ
 B12      chir_17  C2R    C3R    O7R    C1R       negativ
 B12      chir_18  C1R    C2R    O6R    N1B       positiv
 B12      chir_19  C4R    C3R    O6R    C5R       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
 B12      plan-1    C27       0.020
 B12      plan-1    C26       0.020
 B12      plan-1    O28       0.020
 B12      plan-1    N29       0.020
 B12      plan-1    H292      0.020
 B12      plan-1    H291      0.020
 B12      plan-2    N29       0.020
 B12      plan-2    C27       0.020
 B12      plan-2    H291      0.020
 B12      plan-2    H292      0.020
 B12      plan-3    C32       0.020
 B12      plan-3    C31       0.020
 B12      plan-3    O34       0.020
 B12      plan-3    N33       0.020
 B12      plan-3    H332      0.020
 B12      plan-3    H331      0.020
 B12      plan-4    N33       0.020
 B12      plan-4    C32       0.020
 B12      plan-4    H331      0.020
 B12      plan-4    H332      0.020
 B12      plan-5    C4        0.020
 B12      plan-5    N21       0.020
 B12      plan-5    C3        0.020
 B12      plan-5    C5        0.020
 B12      plan-6    C5        0.020
 B12      plan-6    C4        0.020
 B12      plan-6    C35       0.020
 B12      plan-6    C6        0.020
 B12      plan-6    N22       0.020
 B12      plan-6    C7        0.020
 B12      plan-7    C38       0.020
 B12      plan-7    C37       0.020
 B12      plan-7    O39       0.020
 B12      plan-7    N40       0.020
 B12      plan-7    H402      0.020
 B12      plan-7    H401      0.020
 B12      plan-8    N40       0.020
 B12      plan-8    C38       0.020
 B12      plan-8    H401      0.020
 B12      plan-8    H402      0.020
 B12      plan-9    C43       0.020
 B12      plan-9    C42       0.020
 B12      plan-9    O44       0.020
 B12      plan-9    N45       0.020
 B12      plan-9    H452      0.020
 B12      plan-9    H451      0.020
 B12      plan-10   N45       0.020
 B12      plan-10   C43       0.020
 B12      plan-10   H451      0.020
 B12      plan-10   H452      0.020
 B12      plan-11   C9        0.020
 B12      plan-11   N22       0.020
 B12      plan-11   C8        0.020
 B12      plan-11   C10       0.020
 B12      plan-11   H10       0.020
 B12      plan-12   C10       0.020
 B12      plan-12   C9        0.020
 B12      plan-12   C11       0.020
 B12      plan-12   H10       0.020
 B12      plan-12   N23       0.020
 B12      plan-12   C12       0.020
 B12      plan-13   C50       0.020
 B12      plan-13   C49       0.020
 B12      plan-13   O51       0.020
 B12      plan-13   N52       0.020
 B12      plan-13   H522      0.020
 B12      plan-13   H521      0.020
 B12      plan-14   N52       0.020
 B12      plan-14   C50       0.020
 B12      plan-14   H521      0.020
 B12      plan-14   H522      0.020
 B12      plan-15   C14       0.020
 B12      plan-15   N23       0.020
 B12      plan-15   C13       0.020
 B12      plan-15   C15       0.020
 B12      plan-16   C15       0.020
 B12      plan-16   C14       0.020
 B12      plan-16   C53       0.020
 B12      plan-16   C16       0.020
 B12      plan-16   N24       0.020
 B12      plan-16   C17       0.020
 B12      plan-17   C57       0.020
 B12      plan-17   C56       0.020
 B12      plan-17   O58       0.020
 B12      plan-17   N59       0.020
 B12      plan-17   H59       0.020
 B12      plan-18   N59       0.020
 B12      plan-18   C57       0.020
 B12      plan-18   C1P       0.020
 B12      plan-18   H59       0.020
 B12      plan-19   C61       0.020
 B12      plan-19   C60       0.020
 B12      plan-19   O63       0.020
 B12      plan-19   N62       0.020
 B12      plan-19   H622      0.020
 B12      plan-19   H621      0.020
 B12      plan-20   N62       0.020
 B12      plan-20   C61       0.020
 B12      plan-20   H621      0.020
 B12      plan-20   H622      0.020
 B12      plan-21   C19       0.020
 B12      plan-21   N24       0.020
 B12      plan-21   C1        0.020
 B12      plan-21   C18       0.020
 B12      plan-22   N1B       0.020
 B12      plan-22   C1R       0.020
 B12      plan-22   C8B       0.020
 B12      plan-22   C2B       0.020
 B12      plan-22   N3B       0.020
 B12      plan-22   C9B       0.020
 B12      plan-22   C7B       0.020
 B12      plan-22   C4B       0.020
 B12      plan-22   C5B       0.020
 B12      plan-22   C6B       0.020
 B12      plan-22   H2B       0.020
 B12      plan-22   H4B       0.020
 B12      plan-22   C5M       0.020
 B12      plan-22   C6M       0.020
 B12      plan-22   H7B       0.020
