# dictionary for B12 including correct C19 atom as sp3 chiral centre with 
# H19 attached (pdb chemical components gets this wrong).
# Oliver Smart buster-develop@globalphasing.com
#
# produced using grade for B12 minus cobalt then added Cobalt back in
# using csd information from CSD entries PAFBUV and 
# ENAVAR GIBMOU GIBMOU01 GIZYOD INIZUA ISUKAI NEOVBT01 NEVSAJ RIKFUM WIKXUJ YUCCAB YUCCEF
# 
# coordinates in _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z taken from PAFBUV
#
# Small molecule structures have bond CO N3B. Thus dictionary does not have this bond
# as protein structures do not always. The bond length depends on what is on other
# side of cobalt atom for CH2 subsituents such as cobalamin use
# B12 CO   N3B  single   2.234 0.010
# for cyanide and other anions the distance is shorter use
# B12 CO   N3B  single   2.041 0.010
#
#  Bonds defined by QM have a sigma of 0.030
#  Angles defined by QM have a sigma of 3.0
# Mogul version used: /public/xtal/ccdc2012/csd/as533be
# BUSTER-KEYWORD TRUSTTORS
# BUSTER-KEYWORD TRUSTCOORD
# GEN: buster common-compounds, B12 dictionary from grade plus manual cobalt restraints based on CSD info, 04 Oct 2012
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 B12 non-polymer 180 91 . 
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 C10  C C1   -0.021        5.828   3.987   8.563  
B12 C11  C C    0.034         6.496   2.793   8.313  
B12 C12  C CT   0.010         8.003   2.637   8.403  
B12 C13  C CH1  -0.001        8.196   1.439   7.448  
B12 C14  C CT   0.106         6.870   0.706   7.611  
B12 C15  C C    -0.026        6.656  -0.615   7.310  
B12 C16  C C    0.033         5.336  -1.198   7.395  
B12 C17  C CT   0.013         4.983  -2.693   7.302  
B12 C18  C CH1  0.000         3.440  -2.605   7.090  
B12 C19  C CH1  0.070         3.076  -1.330   7.843  
B12 C1   C CT   0.077         1.863  -0.465   7.433  
B12 C1P  C CH2  0.038         6.645  -5.199   1.922  
B12 C1R  C CH1  0.166         5.533   1.750   2.673  
B12 C20  C CH3  -0.040        1.791  -0.370   5.903  
B12 C25  C CH3  -0.056       -0.437  -1.668   7.254  
B12 C26  C CH2  0.032         0.680  -1.389   9.517  
B12 C27  C C    0.211        -0.559  -1.430  10.391  
B12 C2B  C CR16 0.099         0.463  -0.767   8.105  
B12 C2   C CT   0.009         4.908   1.587   5.082  
B12 C2P  C CH1  0.083         7.446  -4.489   0.838  
B12 C2R  C CH1  0.129         5.146   0.369   2.101  
B12 C30  C CH2  -0.036       -0.981   1.338   7.256  
B12 C31  C CH2  0.024        -2.452   0.919   7.344  
B12 C32  C C    0.211        -3.077   1.293   8.668  
B12 C35  C CH3  -0.040       -0.004   3.193   9.939  
B12 C36  C CH3  -0.056        1.328   5.891   9.657  
B12 C37  C CH2  0.032         2.936   4.653  11.215  
B12 C38  C C    0.211         3.308   5.860  12.057  
B12 C3   C CH1  0.007        -0.094   0.677   8.332  
B12 C3P  C CH3  -0.037        7.989  -5.515  -0.143  
B12 C3R  C CH1  0.128         6.507  -0.078   1.553  
B12 C41  C CH2  -0.036        3.384   6.189   7.701  
B12 C42  C CH2  0.024         4.559   6.519   6.768  
B12 C43  C C    0.211         4.008   7.429   5.695  
B12 C46  C CH3  -0.054        8.763   3.915   8.089  
B12 C47  C CH3  -0.054        8.342   2.183   9.841  
B12 C48  C CH2  -0.039        8.346   1.846   5.963  
B12 C49  C CH2  0.024         9.766   2.293   5.591  
B12 C4B  C CR16 -0.031        1.178   1.472   8.516  
B12 C4   C C    0.031         1.962   3.480   5.531  
B12 C4R  C CH1  0.113         7.467   0.400   2.632  
B12 C50  C C    0.211         9.928   3.412   4.586  
B12 C53  C CH3  -0.040        7.843  -1.478   6.939  
B12 C54  C CH3  -0.054        5.369  -3.340   8.650  
B12 C55  C CH2  -0.034        5.635  -3.520   6.180  
B12 C56  C CH2  0.025         5.553  -2.933   4.770  
B12 C57  C C    0.213         6.471  -3.700   3.840  
B12 C5B  C CR6  -0.045        1.218   2.766   9.162  
B12 C5   C C    -0.024        1.298   4.222   4.558  
B12 C5M  C CH3  -0.039        0.052   4.983   4.927  
B12 C5R  C CH2  0.073         8.899   0.589   2.187  
B12 C60  C CH2  0.029         2.649  -3.856   7.492  
B12 C61  C C    0.211         2.506  -4.824   6.333  
B12 C6B  C CR6  -0.045        2.348   3.541   9.115  
B12 C6   C CT   0.120         1.781   4.278   3.219  
B12 C6M  C CH3  -0.039        1.042   5.078   2.178  
B12 C7B  C CR16 -0.033        2.525   4.934   9.755  
B12 C7   C CT   0.016         2.947   3.600   2.870  
B12 C8B  C CR6  0.071         3.773   5.428   8.977  
B12 C8   C CH1  0.010         3.608   2.880   3.865  
B12 C9B  C CR6  0.089         4.450   4.125   8.659  
B12 C9   C C    0.042         3.136   2.797   5.186  
B12 CO  CO CO    2.000        4.028   1.338   8.075  
B12 H10  H HC1  0.065         6.356   4.769   8.677  
B12 H13  H HCH1 0.034         8.962   0.865   7.741  
B12 H18  H HCH1 0.033         3.275  -2.442   6.119  
B12 H19  H HCH1 0.054         2.985  -1.555   8.814  
B12 H1P1 H HCH2 0.049         6.010  -5.822   1.486  
B12 H1P2 H HCH2 0.049         7.268  -5.744   2.466  
B12 H1R  H HCH1 0.087         5.425   2.448   1.965  
B12 H201 H HCH3 0.025         1.201   0.369   5.651  
B12 H202 H HCH3 0.025         1.438  -1.209   5.539  
B12 H203 H HCH3 0.025         2.688  -0.210   5.542  
B12 H251 H HCH3 0.024         0.033  -2.504   7.052  
B12 H252 H HCH3 0.024        -0.662  -1.209   6.418  
B12 H253 H HCH3 0.024        -1.259  -1.868   7.749  
B12 H261 H HCH2 0.036         1.019  -2.313   9.407  
B12 H262 H HCH2 0.036         1.380  -0.870   9.987  
B12 H291 H HNH2 0.145        -1.312  -0.496  11.916  
B12 H292 H HNH2 0.145         0.053   0.039  11.503  
B12 H2B  H HCR  0.103         5.608   0.988   5.313  
B12 H2P  H HCH1 0.062         8.201  -3.979   1.252  
B12 H2R  H HCH1 0.067         4.457   0.442   1.380  
B12 H301 H HCH2 0.028        -0.921   2.321   7.349  
B12 H302 H HCH2 0.028        -0.632   1.097   6.361  
B12 H311 H HCH2 0.036        -2.957   1.355   6.611  
B12 H312 H HCH2 0.036        -2.519  -0.060   7.218  
B12 H331 H HNH2 0.145        -3.995   0.457  10.150  
B12 H332 H HNH2 0.145        -3.600  -0.526   9.056  
B12 H351 H HCH3 0.028         0.272   3.715  10.722  
B12 H352 H HCH3 0.028        -0.497   2.399  10.234  
B12 H353 H HCH3 0.028        -0.581   3.741   9.366  
B12 H361 H HCH3 0.024         0.872   5.757   8.800  
B12 H362 H HCH3 0.024         1.644   6.818   9.717  
B12 H363 H HCH3 0.024         0.705   5.710  10.389  
B12 H371 H HCH2 0.036         2.188   4.183  11.661  
B12 H372 H HCH2 0.036         3.709   4.033  11.206  
B12 H3   H HCH1 0.037        -0.594   0.685   9.197  
B12 H3P1 H HCH3 0.025         7.242  -5.953  -0.602  
B12 H3P2 H HCH3 0.025         8.513  -6.187   0.343  
B12 H3P3 H HCH3 0.025         8.561  -5.068  -0.800  
B12 H3R  H HCH1 0.066         6.701   0.387   0.689  
B12 H401 H HNH2 0.145         3.925   6.200  13.857  
B12 H402 H HNH2 0.145         3.710   4.720  13.566  
B12 H411 H HCH2 0.028         2.725   5.648   7.199  
B12 H412 H HCH2 0.028         2.939   7.035   7.959  
B12 H421 H HCH2 0.036         5.281   6.973   7.270  
B12 H422 H HCH2 0.036         4.925   5.691   6.367  
B12 H451 H HNH2 0.145         3.062   7.325   4.007  
B12 H452 H HNH2 0.145         3.431   5.957   4.573  
B12 H461 H HCH3 0.024         8.549   4.209   7.178  
B12 H462 H HCH3 0.024         9.727   3.747   8.160  
B12 H463 H HCH3 0.024         8.505   4.615   8.726  
B12 H471 H HCH3 0.024         8.005   2.845  10.479  
B12 H472 H HCH3 0.024         9.314   2.102   9.938  
B12 H473 H HCH3 0.024         7.923   1.314  10.017  
B12 H481 H HCH2 0.027         8.092   1.076   5.392  
B12 H482 H HCH2 0.027         7.716   2.585   5.768  
B12 H491 H HCH2 0.036        10.223   2.568   6.424  
B12 H492 H HCH2 0.036        10.250   1.503   5.242  
B12 H4B  H HCR  0.064         1.624   3.438   6.418  
B12 H4R  H HCH1 0.065         7.444  -0.243   3.397  
B12 H521 H HNH2 0.145         9.018   4.327   3.152  
B12 H522 H HNH2 0.145         8.184   3.215   3.781  
B12 H531 H HCH3 0.028         8.662  -0.943   6.979  
B12 H532 H HCH3 0.028         7.723  -1.823   6.029  
B12 H533 H HCH3 0.028         7.911  -2.229   7.567  
B12 H541 H HCH3 0.024         5.235  -4.310   8.598  
B12 H542 H HCH3 0.024         4.807  -2.970   9.363  
B12 H543 H HCH3 0.024         6.310  -3.150   8.846  
B12 H551 H HCH2 0.028         6.591  -3.651   6.407  
B12 H552 H HCH2 0.028         5.210  -4.415   6.168  
B12 H561 H HCH2 0.036         4.622  -2.987   4.439  
B12 H562 H HCH2 0.036         5.818  -1.980   4.791  
B12 H59  H HNH1 0.149         5.033  -4.220   2.673  
B12 H5R1 H HCH2 0.058         9.427   0.973   2.931  
B12 H5R2 H HCH2 0.058         9.290  -0.290   1.954  
B12 H601 H HCH2 0.036         3.112  -4.308   8.242  
B12 H602 H HCH2 0.036         1.749  -3.588   7.806  
B12 H621 H HNH2 0.145         2.762  -6.689   5.901  
B12 H622 H HNH2 0.145         3.151  -6.346   7.333  
B12 H7B  H HCR  0.064         3.283   3.627   1.982  
B12 H8   H HCH1 0.037         4.353   5.993   9.562  
B12 HM51 H HCH3 0.028        -0.110   4.900   5.890  
B12 HM52 H HCH3 0.028        -0.712   4.617   4.434  
B12 HM53 H HCH3 0.028         0.166   5.929   4.695  
B12 HM61 H HCH3 0.028         1.506   5.001   1.317  
B12 HM62 H HCH3 0.028         1.012   6.019   2.450  
B12 HM63 H HCH3 0.028         0.129   4.735   2.088  
B12 HOP5 H HOH1 0.222  5.046  -1.768  -1.117
B12 HOR7 H HOH1 0.210         4.013  -1.024   2.812
B12 HOR8 H HOH1 0.209         9.612   1.151   0.408
B12 N1B  N NR6  -0.301        4.765   2.118   3.841
B12 N21  N N    -0.246        2.214   0.868   8.019
B12 N22  N N    -0.273        3.560   3.127   8.565
B12 N23  N N    -0.241        5.905   1.631   8.002
B12 N24  N N    -0.249        4.280  -0.480   7.674
B12 N29  N NH2  -0.329       -0.612  -0.525  11.384
B12 N33  N NH2  -0.329       -3.619   0.294   9.372
B12 N3B  N NRD6 -0.236        3.984   1.981   5.936
B12 N40  N NH2  -0.329        3.692   5.559  13.303
B12 N45  N NH2  -0.329        3.434   6.835   4.638
B12 N52  N NH2  -0.329        8.930   3.682   3.744
B12 N59  N NH1  -0.313        5.895  -4.333   2.813
B12 N62  N NH2  -0.329        2.845  -6.097   6.546
B12 O28  O O    -0.276       -1.475  -2.233  10.201
B12 O2   O O2   -0.278        6.597  -1.484   1.386
B12 O34  O O    -0.276       -3.082   2.465   9.078
B12 O39  O O    -0.276        3.264   7.024  11.638
B12 O3   O O2   -0.282        6.573  -3.583   0.126
B12 O44  O O    -0.276        4.035   8.660   5.821
B12 O4   O O    -0.227        8.419  -1.891  -0.349
B12 O51  O O    -0.276       10.998   4.053   4.563
B12 O58  O O    -0.276        7.690  -3.769   4.067
B12 O5   O OH1  -0.303        5.995  -1.478  -1.069
B12 O63  O O    -0.276        2.071  -4.414   5.251
B12 O6R  O O2   -0.346        6.904   1.662   3.057
B12 O7R  O OH1  -0.385        4.722  -0.462   3.148
B12 O8R  O OH1  -0.392        8.971   1.456   1.060
B12 P    P P    0.476         6.958  -2.056  -0.074
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   1.879 0.010
B12 CO   N22  single   1.916 0.008
B12 CO   N23  single   1.917 0.008
B12 CO   N24  single   1.889 0.007
B12 HM52 C5M  single   1.089 0.010 
B12 HM63 C6M  single   1.089 0.010 
B12 HM51 C5M  single   1.089 0.010 
B12 HM61 C6M  single   1.089 0.010 
B12 C5M  HM53 single   1.089 0.010 
B12 C5M  C5B  single   1.506 0.012 
B12 C6M  HM62 single   1.089 0.010 
B12 C6M  C6B  single   1.506 0.012 
B12 C5B  C6B  aromatic 1.403 0.015 
B12 C5B  C4B  aromatic 1.390 0.009 
B12 C6B  C7B  aromatic 1.390 0.009 
B12 H4B  C4B  single   1.089 0.010 
B12 C4B  C9B  aromatic 1.395 0.012 
B12 C7B  H7B  single   1.089 0.010 
B12 C7B  C8B  aromatic 1.390 0.012 
B12 C9B  C8B  aromatic 1.396 0.010 
B12 C9B  N3B  aromatic 1.392 0.008 
B12 C8B  N1B  aromatic 1.383 0.008 
B12 N3B  C2B  aromatic 1.311 0.007 
B12 N1B  C1R  single   1.459 0.011 
B12 N1B  C2B  aromatic 1.370 0.008 
B12 O6R  C1R  single   1.415 0.011 
B12 O6R  C4R  single   1.444 0.011 
B12 H5R1 C5R  single   1.089 0.010 
B12 H1R  C1R  single   1.089 0.010 
B12 C1R  C2R  single   1.530 0.014 
B12 H4R  C4R  single   1.089 0.010 
B12 C2B  H2B  single   1.089 0.010 
B12 C4R  C5R  single   1.511 0.011 
B12 C4R  C3R  single   1.527 0.014 
B12 C5R  O8R  single   1.421 0.017 
B12 C5R  H5R2 single   1.089 0.010 
B12 O8R  HOR8 single   0.993 0.010 
B12 C2R  C3R  single   1.527 0.011 
B12 C2R  H2R  single   1.089 0.010 
B12 C2R  O7R  single   1.423 0.013 
B12 C3R  O2   single   1.419 0.0151
B12 C3R  H3R  single   1.089 0.010 
B12 HOR7 O7R  single   0.993 0.010 
B12 O2   P    single   1.610 0.030 
B12 H3P1 C3P  single   1.089 0.010 
B12 C3P  H3P2 single   1.089 0.010 
B12 C3P  H3P3 single   1.089 0.010 
B12 C3P  C2P  single   1.507 0.015 
B12 P    O4   double   1.481 0.016 
B12 P    O5   single   1.531 0.027 
B12 P    O3   single   1.604 0.030 
B12 O5   HOP5 single   0.993 0.010 
B12 H2P  C2P  single   1.089 0.010 
B12 O3   C2P  single   1.410 0.030 
B12 C2P  C1P  single   1.566 0.030 
B12 C1P  H1P2 single   1.089 0.010 
B12 C1P  H1P1 single   1.089 0.010 
B12 C1P  N59  single   1.454 0.008 
B12 H521 N52  single   1.015 0.010 
B12 O51  C50  double   1.234 0.012 
B12 N59  H59  single   1.015 0.010 
B12 N59  C57  single   1.330 0.012 
B12 O58  C57  double   1.228 0.013 
B12 N52  C50  single   1.323 0.012 
B12 N52  H522 single   1.015 0.010 
B12 C57  C56  single   1.509 0.014 
B12 C50  C49  single   1.512 0.008 
B12 H561 C56  single   1.089 0.010 
B12 H562 C56  single   1.089 0.010 
B12 C56  C55  single   1.528 0.013 
B12 H481 C48  single   1.089 0.010 
B12 H451 N45  single   1.015 0.010 
B12 O44  C43  double   1.234 0.012 
B12 C49  H492 single   1.089 0.010 
B12 C49  C48  single   1.527 0.015 
B12 C49  H491 single   1.089 0.010 
B12 H331 N33  single   1.015 0.010 
B12 H532 C53  single   1.089 0.010 
B12 H332 N33  single   1.015 0.010 
B12 O63  C61  double   1.234 0.012 
B12 H482 C48  single   1.089 0.010 
B12 C48  C13  single   1.537 0.010 
B12 H203 C20  single   1.089 0.010 
B12 H201 C20  single   1.089 0.010 
B12 C55  H552 single   1.089 0.010 
B12 C55  H551 single   1.089 0.010 
B12 C55  C17  single   1.550 0.009 
B12 N45  C43  single   1.323 0.012 
B12 N45  H452 single   1.015 0.010 
B12 N33  C32  single   1.323 0.012 
B12 H202 C20  single   1.089 0.010 
B12 C43  C42  single   1.512 0.008 
B12 H531 C53  single   1.089 0.010 
B12 C20  C1   single   1.517 0.009 
B12 H18  C18  single   1.089 0.010 
B12 C53  H533 single   1.089 0.010 
B12 C53  C15  single   1.500 0.010 
B12 H621 N62  single   1.015 0.010 
B12 H302 C30  single   1.089 0.010 
B12 H252 C25  single   1.089 0.010 
B12 C61  N62  single   1.323 0.012 
B12 C61  C60  single   1.513 0.008 
B12 H421 C42  single   1.089 0.010 
B12 H422 C42  single   1.089 0.010 
B12 C17  C18  single   1.541 0.014 
B12 C17  C16  single   1.521 0.012 
B12 C17  C54  single   1.541 0.011 
B12 C15  C16  double   1.453 0.038 
B12 C15  C14  single   1.367 0.015 
B12 C42  C41  single   1.527 0.015 
B12 H472 C47  single   1.089 0.010 
B12 C13  H13  single   1.089 0.010 
B12 C13  C14  single   1.528 0.030 
B12 C13  C12  single   1.556 0.030 
B12 C18  C60  single   1.538 0.016 
B12 C18  C19  single   1.539 0.011 
B12 C32  O34  double   1.234 0.012 
B12 C32  C31  single   1.512 0.008 
B12 C16  N24  single   1.307 0.0151
B12 N62  H622 single   1.015 0.010 
B12 C14  N23  single   1.406 0.030 
B12 H253 C25  single   1.089 0.010 
B12 H301 C30  single   1.089 0.010 
B12 C25  H251 single   1.089 0.010 
B12 C25  C2   single   1.536 0.014 
B12 C30  C31  single   1.527 0.015 
B12 C30  C3   single   1.537 0.010 
B12 C1   C19  single   1.573 0.030 
B12 C1   N21  single   1.468 0.016 
B12 C1   C2   single   1.582 0.0151
B12 C60  H602 single   1.089 0.010 
B12 C60  H601 single   1.089 0.010 
B12 H362 C36  single   1.089 0.010 
B12 N24  C19  single   1.481 0.015 
B12 H471 C47  single   1.089 0.010 
B12 C47  C12  single   1.536 0.011 
B12 C47  H473 single   1.089 0.010 
B12 N23  C11  single   1.348 0.030 
B12 C19  H19  single   1.089 0.010 
B12 C12  C11  single   1.514 0.013 
B12 C12  C46  single   1.536 0.011 
B12 N21  C4   single   1.298 0.0151
B12 C31  H311 single   1.089 0.010 
B12 C31  H312 single   1.089 0.010 
B12 H542 C54  single   1.089 0.010 
B12 C54  H541 single   1.089 0.010 
B12 C54  H543 single   1.089 0.010 
B12 C11  C10  double   1.398 0.030 
B12 C41  H411 single   1.089 0.010 
B12 C41  H412 single   1.089 0.010 
B12 C41  C8   single   1.537 0.010 
B12 C2   C3   single   1.567 0.014 
B12 C2   C26  single   1.545 0.030 
B12 C3   C4   single   1.507 0.006 
B12 C3   H3   single   1.089 0.010 
B12 C4   C5   double   1.453 0.038 
B12 N22  C9   double   1.351 0.030 
B12 N22  C6   single   1.378 0.015 
B12 C10  C9   single   1.393 0.030 
B12 C10  H10  single   1.089 0.010 
B12 C36  H363 single   1.089 0.010 
B12 C36  H361 single   1.089 0.010 
B12 C36  C7   single   1.541 0.011 
B12 H352 C35  single   1.089 0.010 
B12 C9   C8   single   1.511 0.009 
B12 C6   C5   single   1.367 0.015 
B12 C6   C7   single   1.521 0.012 
B12 C5   C35  single   1.500 0.010 
B12 C8   C7   single   1.556 0.013 
B12 C8   H8   single   1.089 0.010 
B12 H461 C46  single   1.089 0.010 
B12 C46  H463 single   1.089 0.010 
B12 C46  H462 single   1.089 0.010 
B12 C7   C37  single   1.546 0.022 
B12 C35  H351 single   1.089 0.010 
B12 C35  H353 single   1.089 0.010 
B12 H261 C26  single   1.089 0.010 
B12 C26  H262 single   1.089 0.010 
B12 C26  C27  single   1.537 0.030 
B12 H292 N29  single   1.015 0.010 
B12 C27  N29  single   1.323 0.012 
B12 C27  O28  double   1.234 0.012 
B12 N29  H291 single   1.015 0.010 
B12 C37  H371 single   1.089 0.010 
B12 C37  C38  single   1.525 0.030 
B12 C37  H372 single   1.089 0.010 
B12 O39  C38  double   1.234 0.012 
B12 C38  N40  single   1.323 0.012 
B12 N40  H402 single   1.015 0.010 
B12 N40  H401 single   1.015 0.010 
# N-CO-N angles from conquest but use sigma 1.0 degrees rather 
# than 0.2 to 0.4 degrees
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 N21  CO  N22  90.2  1.0
B12 N22  CO  N23  96.1  1.0
B12 N23  CO  N24  90.5  1.0
B12 N21  CO  N24  83.3  1.0
B12 C1   N21 C4   111.3 3.0 
B12 C9   N22 C6   109.5 3.0 
B12 C14  N23 C11  108.1 3.0 
B12 C16  N24 C19  110.5 3.0 
B12 C20  C1  C19  107.5 3.0 
B12 C20  C1  N21  107.7 2.1 
B12 C19  C1  N21  107.0 3.0 
B12 C20  C1  C2   114.6 3.0 
B12 C19  C1  C2   114.8 3.0 
B12 N21  C1  C2   104.9 3.0 
B12 H203 C20 H201 106.2 3.0 
B12 H203 C20 H202 104.8 3.0 
B12 H201 C20 H202 107.2 3.0 
B12 H203 C20 C1   110.4 3.0 
B12 H201 C20 C1   113.7 3.0 
B12 H202 C20 C1   114.0 3.0 
B12 C25  C2  C1   113.8 1.9 
B12 C25  C2  C3   112.6 2.3 
B12 C1   C2  C3   101.9 3.0 
B12 C25  C2  C26  110.0 3.0 
B12 C1   C2  C26  111.8 3.0 
B12 C3   C2  C26  106.5 3.0 
B12 H252 C25 H253 106.6 3.0 
B12 H252 C25 H251 104.1 3.0 
B12 H253 C25 H251 108.6 3.0 
B12 H252 C25 C2   113.1 3.0 
B12 H253 C25 C2   111.7 3.0 
B12 H251 C25 C2   112.3 3.0 
B12 C2   C26 H261 111.8 3.0 
B12 C2   C26 H262 108.7 3.0 
B12 H261 C26 H262 104.5 3.0 
B12 C2   C26 C27  114.9 3.0 
B12 H261 C26 C27  109.1 3.0 
B12 H262 C26 C27  107.2 3.0 
B12 C26  C27 N29  117.5 3.0 
B12 C26  C27 O28  119.5 3.0 
B12 N29  C27 O28  123.0 0.9 
B12 H292 N29 C27  123.7 3.0 
B12 H292 N29 H291 115.4 3.0 
B12 C27  N29 H291 120.8 3.0 
B12 C30  C3  C2   112.7 3.0 
B12 C30  C3  C4   109.2 3.0 
B12 C2   C3  C4   101.2 3.0 
B12 C30  C3  H3   110.1 3.0 
B12 C2   C3  H3   111.7 3.0 
B12 C4   C3  H3   111.7 3.0 
B12 H302 C30 H301 105.6 3.0 
B12 H302 C30 C31  111.8 3.0 
B12 H301 C30 C31  108.9 3.0 
B12 H302 C30 C3   108.3 3.0 
B12 H301 C30 C3   108.4 3.0 
B12 C31  C30 C3   113.7 1.5 
B12 C32  C31 C30  112.9 2.5 
B12 C32  C31 H311 108.1 3.0 
B12 C30  C31 H311 111.2 3.0 
B12 C32  C31 H312 108.8 3.0 
B12 C30  C31 H312 109.8 3.0 
B12 H311 C31 H312 104.6 3.0 
B12 N33  C32 O34  123.0 0.9 
B12 N33  C32 C31  116.2 1.1 
B12 O34  C32 C31  121.2 1.0 
B12 H331 N33 H332 114.0 3.0 
B12 H331 N33 C32  120.6 3.0 
B12 H332 N33 C32  125.3 3.0 
B12 N21  C4  C3   113.9 3.0 
B12 N21  C4  C5   124.0 3.0 
B12 C3   C4  C5   122.1 3.0 
B12 C4   C5  C6   121.8 3.0 
B12 C4   C5  C35  115.0 3.0 
B12 C6   C5  C35  122.9 3.0 
B12 H352 C35 C5   111.4 3.0 
B12 H352 C35 H351 104.6 3.0 
B12 C5   C35 H351 114.8 3.0 
B12 H352 C35 H353 107.9 3.0 
B12 C5   C35 H353 112.2 3.0 
B12 H351 C35 H353 105.5 3.0 
B12 N22  C6  C5   123.2 3.0 
B12 N22  C6  C7   111.0 3.0 
B12 C5   C6  C7   125.8 3.0 
B12 C36  C7  C6   109.5 3.2 
B12 C36  C7  C8   112.2 2.8 
B12 C6   C7  C8   103.4 3.0 
B12 C36  C7  C37  112.0 3.0 
B12 C6   C7  C37  109.1 3.0 
B12 C8   C7  C37  109.5 3.0 
B12 H362 C36 H363 107.5 3.0 
B12 H362 C36 H361 106.9 3.0 
B12 H363 C36 H361 106.1 3.0 
B12 H362 C36 C7   111.2 3.0 
B12 H363 C36 C7   113.1 3.0 
B12 H361 C36 C7   111.9 3.0 
B12 C7   C37 H371 111.3 3.0 
B12 C7   C37 C38  109.0 3.0 
B12 H371 C37 C38  113.4 3.0 
B12 C7   C37 H372 110.7 3.0 
B12 H371 C37 H372 102.8 3.0 
B12 C38  C37 H372 109.6 3.0 
B12 C37  C38 O39  120.4 3.0 
B12 C37  C38 N40  116.6 3.0 
B12 O39  C38 N40  123.0 0.9 
B12 C38  N40 H402 122.7 3.0 
B12 C38  N40 H401 121.4 3.0 
B12 H402 N40 H401 115.6 3.0 
B12 C41  C8  C9   109.9 3.0 
B12 C41  C8  C7   114.8 3.0 
B12 C9   C8  C7   102.0 3.0 
B12 C41  C8  H8   107.9 3.0 
B12 C9   C8  H8   110.7 3.0 
B12 C7   C8  H8   111.4 3.0 
B12 C42  C41 H411 110.0 3.0 
B12 C42  C41 H412 110.7 3.0 
B12 H411 C41 H412 104.9 3.0 
B12 C42  C41 C8   113.7 1.5 
B12 H411 C41 C8   109.0 3.0 
B12 H412 C41 C8   108.1 3.0 
B12 C43  C42 H421 110.6 3.0 
B12 C43  C42 H422 109.4 3.0 
B12 H421 C42 H422 103.6 3.0 
B12 C43  C42 C41  112.9 2.5 
B12 H421 C42 C41  110.3 3.0 
B12 H422 C42 C41  109.9 3.0 
B12 O44  C43 N45  123.0 0.9 
B12 O44  C43 C42  121.2 1.0 
B12 N45  C43 C42  116.2 1.1 
B12 H451 N45 C43  121.9 3.0 
B12 H451 N45 H452 115.5 3.0 
B12 C43  N45 H452 122.5 3.0 
B12 N22  C9  C10  127.3 3.0 
B12 N22  C9  C8   113.5 3.0 
B12 C10  C9  C8   119.2 3.0 
B12 C11  C10 C9   124.1 3.0 
B12 C11  C10 H10  118.6 3.0 
B12 C9   C10 H10  117.3 3.0 
B12 N23  C11 C12  112.5 3.0 
B12 N23  C11 C10  124.7 3.0 
B12 C12  C11 C10  122.8 3.0 
B12 C13  C12 C47  114.9 3.0 
B12 C13  C12 C11  101.5 3.0 
B12 C47  C12 C11  111.5 3.7 
B12 C13  C12 C46  107.9 3.0 
B12 C47  C12 C46  109.3 1.3 
B12 C11  C12 C46  111.5 3.7 
B12 C12  C46 H461 111.5 3.0 
B12 C12  C46 H463 111.6 3.0 
B12 H461 C46 H463 107.5 3.0 
B12 C12  C46 H462 112.1 3.0 
B12 H461 C46 H462 106.9 3.0 
B12 H463 C46 H462 107.1 3.0 
B12 H472 C47 H471 107.8 3.0 
B12 H472 C47 C12  112.9 3.0 
B12 H471 C47 C12  111.5 3.0 
B12 H472 C47 H473 105.8 3.0 
B12 H471 C47 H473 106.5 3.0 
B12 C12  C47 H473 111.9 3.0 
B12 C48  C13 H13  110.2 3.0 
B12 C48  C13 C14  107.1 3.0 
B12 H13  C13 C14  113.6 3.0 
B12 C48  C13 C12  113.8 3.0 
B12 H13  C13 C12  111.6 3.0 
B12 C14  C13 C12  100.2 3.0 
B12 H481 C48 C49  108.6 3.0 
B12 H481 C48 H482 104.2 3.0 
B12 C49  C48 H482 110.0 3.0 
B12 H481 C48 C13  109.5 3.0 
B12 C49  C48 C13  113.7 1.5 
B12 H482 C48 C13  110.3 3.0 
B12 C50  C49 H492 107.1 3.0 
B12 C50  C49 C48  112.9 2.5 
B12 H492 C49 C48  109.8 3.0 
B12 C50  C49 H491 113.9 3.0 
B12 H492 C49 H491 104.3 3.0 
B12 C48  C49 H491 109.1 3.0 
B12 O51  C50 N52  123.0 0.9 
B12 O51  C50 C49  121.2 1.0 
B12 N52  C50 C49  116.2 1.1 
B12 H521 N52 C50  121.0 3.0 
B12 H521 N52 H522 115.0 3.0 
B12 C50  N52 H522 124.0 3.0 
B12 C15  C14 C13  122.6 3.0 
B12 C15  C14 N23  127.4 3.0 
B12 C13  C14 N23  109.9 3.0 
B12 C53  C15 C16  118.5 3.0 
B12 C53  C15 C14  123.3 3.1 
B12 C16  C15 C14  119.6 3.0 
B12 H532 C53 H531 106.3 3.0 
B12 H532 C53 H533 107.3 3.0 
B12 H531 C53 H533 105.4 3.0 
B12 H532 C53 C15  111.1 3.0 
B12 H531 C53 C15  115.5 3.0 
B12 H533 C53 C15  110.8 3.0 
B12 C17  C16 C15  126.7 3.0 
B12 C17  C16 N24  113.9 3.0 
B12 C15  C16 N24  119.2 3.0 
B12 C55  C17 C18  109.6 3.0 
B12 C55  C17 C16  116.7 3.0 
B12 C18  C17 C16  99.8  1.2 
B12 C55  C17 C54  108.5 3.0 
B12 C18  C17 C54  113.2 1.1 
B12 C16  C17 C54  109.5 3.2 
B12 C17  C54 H542 110.7 3.0 
B12 C17  C54 H541 113.4 3.0 
B12 H542 C54 H541 106.9 3.0 
B12 C17  C54 H543 111.7 3.0 
B12 H542 C54 H543 106.0 3.0 
B12 H541 C54 H543 107.8 3.0 
B12 C56  C55 H552 110.7 3.0 
B12 C56  C55 H551 110.2 3.0 
B12 H552 C55 H551 104.8 3.0 
B12 C56  C55 C17  113.2 3.0 
B12 H552 C55 C17  109.2 3.0 
B12 H551 C55 C17  108.4 3.0 
B12 C57  C56 H561 112.3 3.0 
B12 C57  C56 H562 109.2 3.0 
B12 H561 C56 H562 104.6 3.0 
B12 C57  C56 C55  107.3 3.0 
B12 H561 C56 C55  111.9 3.0 
B12 H562 C56 C55  111.6 3.0 
B12 N59  C57 O58  123.0 1.2 
B12 N59  C57 C56  116.7 1.6 
B12 O58  C57 C56  121.8 1.6 
B12 C1P  N59 H59  115.8 3.0 
B12 C1P  N59 C57  123.6 1.0 
B12 H59  N59 C57  120.6 3.0 
B12 H18  C18 C17  108.9 3.0 
B12 H18  C18 C60  106.6 3.0 
B12 C17  C18 C60  116.7 3.0 
B12 H18  C18 C19  109.9 3.0 
B12 C17  C18 C19  103.0 3.0 
B12 C60  C18 C19  111.6 3.0 
B12 C61  C60 C18  113.2 3.0 
B12 C61  C60 H602 105.4 3.0 
B12 C18  C60 H602 107.8 3.0 
B12 C61  C60 H601 113.6 3.0 
B12 C18  C60 H601 111.0 3.0 
B12 H602 C60 H601 105.1 3.0 
B12 O63  C61 N62  123.0 0.9 
B12 O63  C61 C60  120.8 0.8 
B12 N62  C61 C60  116.5 1.0 
B12 H621 N62 C61  121.7 3.0 
B12 H621 N62 H622 114.9 3.0 
B12 C61  N62 H622 123.3 3.0 
B12 C18  C19 C1   119.5 3.0 
B12 C18  C19 N24  103.0 3.0 
B12 C1   C19 N24  109.0 3.0 
B12 C18  C19 H19  109.5 3.0 
B12 C1   C19 H19  109.8 3.0 
B12 N24  C19 H19  104.9 3.0 
B12 C2P  C1P H1P2 110.2 3.0 
B12 C2P  C1P H1P1 107.9 3.0 
B12 H1P2 C1P H1P1 106.7 3.0 
B12 C2P  C1P N59  112.0 3.0 
B12 H1P2 C1P N59  110.0 3.0 
B12 H1P1 C1P N59  109.9 3.0 
B12 C3P  C2P H2P  110.9 3.0 
B12 C3P  C2P O3   107.4 3.0 
B12 H2P  C2P O3   110.9 3.0 
B12 C3P  C2P C1P  109.3 3.0 
B12 H2P  C2P C1P  110.2 3.0 
B12 O3   C2P C1P  108.1 3.0 
B12 H3P1 C3P H3P2 105.9 3.0 
B12 H3P1 C3P H3P3 106.6 3.0 
B12 H3P2 C3P H3P3 107.3 3.0 
B12 H3P1 C3P C2P  112.6 3.0 
B12 H3P2 C3P C2P  111.9 3.0 
B12 H3P3 C3P C2P  112.2 3.0 
B12 P    O3  C2P  127.4 3.0 
B12 P    O5  HOP5 122.2 3.0 
B12 O2   P   O4   115.4 3.0 
B12 O2   P   O5   105.8 4.7 
B12 O4   P   O5   113.7 3.0 
B12 O2   P   O3   99.8  3.0 
B12 O4   P   O3   116.9 3.0 
B12 O5   P   O3   105.8 4.7 
B12 C3R  O2  P    126.8 3.0 
B12 C4R  C3R C2R  102.9 1.1 
B12 C4R  C3R O2   110.2 3.0 
B12 C2R  C3R O2   115.4 3.0 
B12 C4R  C3R H3R  111.1 3.0 
B12 C2R  C3R H3R  109.4 3.0 
B12 O2   C3R H3R  107.7 3.0 
B12 C1R  C2R C3R  100.8 0.9 
B12 C1R  C2R H2R  111.1 3.0 
B12 C3R  C2R H2R  110.7 3.0 
B12 C1R  C2R O7R  110.6 2.7 
B12 C3R  C2R O7R  110.9 3.0 
B12 H2R  C2R O7R  111.0 3.0 
B12 C2R  O7R HOR7 106.3 3.0 
B12 N1B  C1R O6R  108.4 1.3 
B12 N1B  C1R H1R  107.7 3.0 
B12 O6R  C1R H1R  105.8 3.0 
B12 N1B  C1R C2R  114.0 1.6 
B12 O6R  C1R C2R  106.5 1.2 
B12 H1R  C1R C2R  112.6 3.0 
B12 C1R  O6R C4R  109.5 1.5 
B12 O6R  C4R H4R  104.5 3.0 
B12 O6R  C4R C5R  109.3 1.3 
B12 H4R  C4R C5R  108.5 3.0 
B12 O6R  C4R C3R  104.6 1.6 
B12 H4R  C4R C3R  113.5 3.0 
B12 C5R  C4R C3R  115.2 2.0 
B12 H5R1 C5R C4R  109.6 3.0 
B12 H5R1 C5R O8R  109.6 3.0 
B12 C4R  C5R O8R  111.4 1.9 
B12 H5R1 C5R H5R2 106.4 3.0 
B12 C4R  C5R H5R2 109.0 3.0 
B12 O8R  C5R H5R2 111.2 3.0 
B12 C5R  O8R HOR8 106.1 3.0 
B12 C8B  N1B C1R  120.7 3.0 
B12 C8B  N1B C2B  106.2 1.1 
B12 C1R  N1B C2B  126.9 1.9 
B12 C7B  C8B C9B  122.7 0.7 
B12 C7B  C8B N1B  132.9 3.0 
B12 C9B  C8B N1B  105.0 0.7 
B12 N3B  C2B N1B  114.0 0.7 
B12 N3B  C2B H2B  120.0 3.0 
B12 N1B  C2B H2B  125.9 3.0 
B12 C9B  N3B C2B  104.3 0.6 
B12 C4B  C9B C8B  120.3 0.7 
B12 C4B  C9B N3B  130.3 1.9 
B12 C8B  C9B N3B  110.1 0.5 
B12 C5B  C4B H4B  120.7 3.0 
B12 C5B  C4B C9B  121.3 1.4 
B12 H4B  C4B C9B  119.1 3.0 
B12 C5M  C5B C6B  121.0 1.0 
B12 C5M  C5B C4B  119.4 1.7 
B12 C6B  C5B C4B  119.2 0.8 
B12 HM52 C5M HM51 107.5 3.0 
B12 HM52 C5M HM53 106.4 3.0 
B12 HM51 C5M HM53 107.4 3.0 
B12 HM52 C5M C5B  111.6 3.0 
B12 HM51 C5M C5B  110.6 3.0 
B12 HM53 C5M C5B  113.0 3.0 
B12 C6M  C6B C5B  121.0 1.0 
B12 C6M  C6B C7B  119.4 1.7 
B12 C5B  C6B C7B  119.2 0.8 
B12 HM63 C6M HM61 107.4 3.0 
B12 HM63 C6M HM62 106.7 3.0 
B12 HM61 C6M HM62 107.6 3.0 
B12 HM63 C6M C6B  111.7 3.0 
B12 HM61 C6M C6B  110.5 3.0 
B12 HM62 C6M C6B  112.6 3.0 
B12 C6B  C7B H7B  120.1 3.0 
B12 C6B  C7B C8B  121.0 1.7 
B12 H7B  C7B C8B  120.7 3.0 
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 C1  C19 C2   C20  positive 
B12 chir_02 C20 C1  H203 H202 both     
B12 chir_03 C2  C3  C26  C25  negative 
B12 chir_04 C25 C2  H253 H252 both     
B12 chir_05 C26 C27 C2   H262 both     
B12 chir_06 C3  C4  C30  C2   negative 
B12 chir_07 C30 C31 C3   H302 both     
B12 chir_08 C31 C32 C30  H312 both     
B12 chir_09 C35 C5  H353 H352 both     
B12 chir_10 C7  C8  C37  C36  negative 
B12 chir_11 C36 C7  H363 H362 both     
B12 chir_12 C37 C38 C7   H372 both     
B12 chir_13 C8  C9  C41  C7   negative 
B12 chir_14 C41 C42 C8   H412 both     
B12 chir_15 C42 C43 C41  H422 both     
B12 chir_16 C12 C13 C47  C46  both     
B12 chir_17 C46 C12 H463 H462 both     
B12 chir_18 C47 C12 H473 H472 both     
B12 chir_19 C13 C14 C48  C12  negative 
B12 chir_20 C48 C49 C13  H482 both     
B12 chir_21 C49 C50 C48  H492 both     
B12 chir_22 C53 C15 H533 H532 both     
B12 chir_23 C17 C18 C55  C54  positive 
B12 chir_24 C54 C17 H543 H542 both     
B12 chir_25 C55 C56 C17  H552 both     
B12 chir_26 C56 C57 C55  H562 both     
B12 chir_27 C18 C19 C60  C17  positive 
B12 chir_28 C60 C61 C18  H602 both     
B12 chir_29 C19 C18 C1   N24  positive 
B12 chir_30 C1P C2P N59  H1P2 both     
B12 chir_31 C2P O3  C3P  C1P  positive 
B12 chir_32 C3P C2P H3P3 H3P2 both     
B12 chir_34 C3R C4R C2R  O2   positive 
B12 chir_35 C2R C1R O7R  C3R  positive 
B12 chir_36 C1R N1B O6R  C2R  negative 
B12 chir_37 C4R C5R O6R  C3R  negative 
B12 chir_38 C5R O8R C4R  H5R2 both     
B12 chir_39 C5M C5B HM53 HM52 both     
B12 chir_40 C6M C6B HM63 HM62 both     
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 csd-C32  C32  0.020 
B12 csd-C32  C31  0.020 
B12 csd-C32  O34  0.020 
B12 csd-C32  N33  0.020 
B12 csd-C43  C43  0.020 
B12 csd-C43  C42  0.020 
B12 csd-C43  O44  0.020 
B12 csd-C43  N45  0.020 
B12 csd-C50  C50  0.020 
B12 csd-C50  C49  0.020 
B12 csd-C50  O51  0.020 
B12 csd-C50  N52  0.020 
B12 csd-C57  C57  0.020 
B12 csd-C57  C56  0.020 
B12 csd-C57  O58  0.020 
B12 csd-C57  N59  0.020 
B12 csd-C5B  C5B  0.020 
B12 csd-C5B  C4B  0.020 
B12 csd-C5B  C5M  0.020 
B12 csd-C5B  C6B  0.020 
B12 csd-C61  C61  0.020 
B12 csd-C61  C60  0.020 
B12 csd-C61  O63  0.020 
B12 csd-C61  N62  0.020 
B12 csd-C6B  C6B  0.020 
B12 csd-C6B  C5B  0.020 
B12 csd-C6B  C6M  0.020 
B12 csd-C6B  C7B  0.020 
B12 csd-C9B  C9B  0.020 
B12 csd-C9B  C8B  0.020 
B12 csd-C9B  N3B  0.020 
B12 csd-C9B  C4B  0.020 
B12 qm-C10   C10  0.020 
B12 qm-C10   C11  0.020 
B12 qm-C10   C9   0.020 
B12 qm-C10   H10  0.020 
B12 qm-C11   C11  0.020 
B12 qm-C11   C12  0.020 
B12 qm-C11   N23  0.020 
B12 qm-C11   C10  0.020 
B12 qm-C14   C14  0.020 
B12 qm-C14   C15  0.020 
B12 qm-C14   C13  0.020 
B12 qm-C14   N23  0.020 
B12 qm-C15   C15  0.020 
B12 qm-C15   C14  0.020 
B12 qm-C15   C53  0.020 
B12 qm-C15   C16  0.020 
B12 qm-C16   C16  0.020 
B12 qm-C16   N24  0.020 
B12 qm-C16   C15  0.020 
B12 qm-C16   C17  0.020 
B12 qm-C27   C27  0.020 
B12 qm-C27   O28  0.020 
B12 qm-C27   N29  0.020 
B12 qm-C27   C26  0.020 
B12 qm-C2B   C2B  0.020 
B12 qm-C2B   N1B  0.020 
B12 qm-C2B   N3B  0.020 
B12 qm-C2B   H2B  0.020 
B12 qm-C38   C38  0.020 
B12 qm-C38   O39  0.020 
B12 qm-C38   N40  0.020 
B12 qm-C38   C37  0.020 
B12 qm-C4    C4   0.020 
B12 qm-C4    N21  0.020 
B12 qm-C4    C3   0.020 
B12 qm-C4    C5   0.020 
B12 qm-C4B   C4B  0.020 
B12 qm-C4B   C9B  0.020 
B12 qm-C4B   C5B  0.020 
B12 qm-C4B   H4B  0.020 
B12 qm-C5    C5   0.020 
B12 qm-C5    C4   0.020 
B12 qm-C5    C35  0.020 
B12 qm-C5    C6   0.020 
B12 qm-C6    C6   0.020 
B12 qm-C6    N22  0.020 
B12 qm-C6    C5   0.020 
B12 qm-C6    C7   0.020 
B12 qm-C7B   C7B  0.020 
B12 qm-C7B   C8B  0.020 
B12 qm-C7B   C6B  0.020 
B12 qm-C7B   H7B  0.020 
B12 qm-C8B   C8B  0.020 
B12 qm-C8B   N1B  0.020 
B12 qm-C8B   C9B  0.020 
B12 qm-C8B   C7B  0.020 
B12 qm-C9    C9   0.020 
B12 qm-C9    C8   0.020 
B12 qm-C9    N22  0.020 
B12 qm-C9    C10  0.020 
B12 qm-N29   N29  0.020 
B12 qm-N29   C27  0.020 
B12 qm-N29   H292 0.020 
B12 qm-N29   H291 0.020 
B12 qm-N33   N33  0.020 
B12 qm-N33   C32  0.020 
B12 qm-N33   H331 0.020 
B12 qm-N33   H332 0.020 
B12 qm-N40   N40  0.020 
B12 qm-N40   C38  0.020 
B12 qm-N40   H402 0.020 
B12 qm-N40   H401 0.020 
B12 qm-N45   N45  0.020 
B12 qm-N45   C43  0.020 
B12 qm-N45   H451 0.020 
B12 qm-N45   H452 0.020 
B12 qm-N52   N52  0.020 
B12 qm-N52   C50  0.020 
B12 qm-N52   H521 0.020 
B12 qm-N52   H522 0.020 
B12 qm-N59   N59  0.020 
B12 qm-N59   C57  0.020 
B12 qm-N59   C1P  0.020 
B12 qm-N59   H59  0.020 
B12 qm-N62   N62  0.020 
B12 qm-N62   C61  0.020 
B12 qm-N62   H621 0.020 
B12 qm-N62   H622 0.020 
B12 qmf-01   C1   0.020 
B12 qmf-01   N21  0.020 
B12 qmf-01   C4   0.020 
B12 qmf-01   C3   0.020 
B12 qmf-02   C9   0.020 
B12 qmf-02   N22  0.020 
B12 qmf-02   C6   0.020 
B12 qmf-02   C7   0.020 
B12 qmf-05   C19  0.020 
B12 qmf-05   N24  0.020 
B12 qmf-05   C16  0.020 
B12 qmf-05   C17  0.020 
B12 qmf-06   C26  0.020 
B12 qmf-06   C27  0.020 
B12 qmf-06   N29  0.020 
B12 qmf-06   H292 0.020 
B12 qmf-07   C31  0.020 
B12 qmf-07   C32  0.020 
B12 qmf-07   N33  0.020 
B12 qmf-07   H331 0.020 
B12 qmf-09   C35  0.020 
B12 qmf-09   C5   0.020 
B12 qmf-09   C6   0.020 
B12 qmf-09   C7   0.020 
B12 qmf-10   C37  0.020 
B12 qmf-10   C38  0.020 
B12 qmf-10   N40  0.020 
B12 qmf-10   H402 0.020 
B12 qmf-11   C42  0.020 
B12 qmf-11   C43  0.020 
B12 qmf-11   N45  0.020 
B12 qmf-11   H451 0.020 
B12 qmf-12   C8   0.020 
B12 qmf-12   C9   0.020 
B12 qmf-12   C10  0.020 
B12 qmf-12   C11  0.020 
B12 qmf-13   C9   0.020 
B12 qmf-13   C10  0.020 
B12 qmf-13   C11  0.020 
B12 qmf-13   C12  0.020 
B12 qmf-14   C49  0.020 
B12 qmf-14   C50  0.020 
B12 qmf-14   N52  0.020 
B12 qmf-14   H521 0.020 
B12 qmf-15   C13  0.020 
B12 qmf-15   C14  0.020 
B12 qmf-15   C15  0.020 
B12 qmf-15   C53  0.020 
B12 qmf-16   C53  0.020 
B12 qmf-16   C15  0.020 
B12 qmf-16   C16  0.020 
B12 qmf-16   C17  0.020 
B12 qmf-17   C60  0.020 
B12 qmf-17   C61  0.020 
B12 qmf-17   N62  0.020 
B12 qmf-17   H621 0.020 
B12 ring5A-1 N1B  0.020 
B12 ring5A-1 C8B  0.020 
B12 ring5A-1 C9B  0.020 
B12 ring5A-1 N3B  0.020 
B12 ring5A-2 C8B  0.020 
B12 ring5A-2 C9B  0.020 
B12 ring5A-2 N3B  0.020 
B12 ring5A-2 C2B  0.020 
B12 ring5A-3 C9B  0.020 
B12 ring5A-3 N3B  0.020 
B12 ring5A-3 C2B  0.020 
B12 ring5A-3 N1B  0.020 
B12 ring5A-4 N3B  0.020 
B12 ring5A-4 C2B  0.020 
B12 ring5A-4 N1B  0.020 
B12 ring5A-4 C8B  0.020 
B12 ring5A-5 C2B  0.020 
B12 ring5A-5 N1B  0.020 
B12 ring5A-5 C8B  0.020 
B12 ring5A-5 C9B  0.020 
B12 ring6A-1 C8B  0.020 
B12 ring6A-1 C9B  0.020 
B12 ring6A-1 C4B  0.020 
B12 ring6A-1 C5B  0.020 
B12 ring6A-2 C9B  0.020 
B12 ring6A-2 C4B  0.020 
B12 ring6A-2 C5B  0.020 
B12 ring6A-2 C6B  0.020 
B12 ring6A-3 C4B  0.020 
B12 ring6A-3 C5B  0.020 
B12 ring6A-3 C6B  0.020 
B12 ring6A-3 C7B  0.020 
B12 ring6A-4 C5B  0.020 
B12 ring6A-4 C6B  0.020 
B12 ring6A-4 C7B  0.020 
B12 ring6A-4 C8B  0.020 
B12 ring6A-5 C6B  0.020 
B12 ring6A-5 C7B  0.020 
B12 ring6A-5 C8B  0.020 
B12 ring6A-5 C9B  0.020 
B12 ring6A-6 C7B  0.020 
B12 ring6A-6 C8B  0.020 
B12 ring6A-6 C9B  0.020 
B12 ring6A-6 C4B  0.020 
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 other-001      C4   N21 C1  C20  0.0    1000000.0 10 
B12 qmf-01         C1   N21 C4  C3   180.0  1000000.0 2  
B12 qmf-02         C9   N22 C6  C7   180.0  1000000.0 2  
B12 qmf-03         C6   N22 C9  C8   180.0  1000000.0 2  
B12 other-002      C11  N23 C14 C13  0.0    1000000.0 10 
B12 qmf-04         C14  N23 C11 C12  180.0  1000000.0 2  
B12 qmf-05         C19  N24 C16 C17  180.0  1000000.0 2  
B12 other-003      C16  N24 C19 C18  0.0    1000000.0 10 
B12 qm-sp3sp3-01   C2   C1  C20 H203 180.0  15.0      3  
B12 other-004      C20  C1  C2  C25  0.0    1000000.0 10 
B12 other-005      C20  C1  C19 C18  0.0    1000000.0 10 
B12 qm-sp3sp3-02   C1   C2  C25 H252 180.0  15.0      3  
B12 other-006      C1   C2  C3  C30  0.0    1000000.0 10 
B12 qm-sp3sp3-03   C1   C2  C26 C27  180.0  15.0      3  
B12 other-007      C2   C26 C27 N29  0.0    1000000.0 10 
B12 qmf-06         C26  C27 N29 H292 180.0  1000000.0 2  
B12 other-008      C2   C3  C30 C31  0.0    1000000.0 10 
B12 other-009      C2   C3  C4  C5   0.0    1000000.0 10 
B12 qm-sp3sp3-04   C3   C30 C31 C32  180.0  15.0      3  
B12 other-010      C30  C31 C32 N33  0.0    1000000.0 10 
B12 qmf-07         C31  C32 N33 H331 180.0  1000000.0 2  
B12 qmf-08         C3   C4  C5  C35  180.0  1000000.0 2  
B12 other-011      C4   C5  C35 H352 0.0    1000000.0 10 
B12 qmf-09         C35  C5  C6  C7   180.0  1000000.0 2  
B12 other-012      C5   C6  C7  C36  0.0    1000000.0 10 
B12 other-013      C37  C7  C36 H362 0.0    1000000.0 10 
B12 qm-sp3sp3-05   C36  C7  C37 C38  180.0  15.0      3  
B12 other-014      C36  C7  C8  C41  0.0    1000000.0 10 
B12 other-015      C7   C37 C38 N40  0.0    1000000.0 10 
B12 qmf-10         C37  C38 N40 H402 180.0  1000000.0 2  
B12 qm-sp3sp3-06   C7   C8  C41 C42  180.0  15.0      3  
B12 other-016      C7   C8  C9  C10  0.0    1000000.0 10 
B12 qm-sp3sp3-07   C8   C41 C42 C43  180.0  15.0      3  
B12 other-017      C41  C42 C43 N45  0.0    1000000.0 10 
B12 qmf-11         C42  C43 N45 H451 180.0  1000000.0 2  
B12 qmf-12         C8   C9  C10 C11  180.0  1000000.0 2  
B12 qmf-13         C9   C10 C11 C12  180.0  1000000.0 2  
B12 other-018      C10  C11 C12 C46  0.0    1000000.0 10 
B12 qm-sp3sp3-08   C47  C12 C46 H461 180.0  15.0      3  
B12 other-019      C46  C12 C47 H472 0.0    1000000.0 10 
B12 other-020      C46  C12 C13 C48  0.0    1000000.0 10 
B12 other-021      C12  C13 C48 C49  0.0    1000000.0 10 
B12 other-022      C48  C13 C14 C15  0.0    1000000.0 10 
B12 qm-sp3sp3-09   C13  C48 C49 C50  180.0  15.0      3  
B12 other-023      C48  C49 C50 N52  0.0    1000000.0 10 
B12 qmf-14         C49  C50 N52 H521 180.0  1000000.0 2  
B12 qmf-15         C13  C14 C15 C53  180.0  1000000.0 2  
B12 other-024      C14  C15 C53 H532 0.0    1000000.0 10 
B12 qmf-16         C53  C15 C16 C17  180.0  1000000.0 2  
B12 other-025      C15  C16 C17 C54  0.0    1000000.0 10 
B12 qm-sp3sp3-10   C55  C17 C54 H542 180.0  15.0      3  
B12 other-026      C54  C17 C55 C56  0.0    1000000.0 10 
B12 other-027      C54  C17 C18 C60  0.0    1000000.0 10 
B12 other-028      C17  C55 C56 C57  0.0    1000000.0 10 
B12 other-029      C55  C56 C57 N59  0.0    1000000.0 10 
B12 csd-ct-01A     C56  C57 N59 C1P  -180.0 10.0      1  
B12 csd-ct-01B     O58  C57 N59 C1P  0.0    10.0      1  
B12 other-030      C57  N59 C1P C2P  0.0    1000000.0 10 
B12 qm-sp3sp3-11   C17  C18 C60 C61  180.0  15.0      3  
B12 other-031      C17  C18 C19 C1   0.0    1000000.0 10 
B12 other-032      C18  C60 C61 N62  0.0    1000000.0 10 
B12 qmf-17         C60  C61 N62 H621 180.0  1000000.0 2  
B12 qm-sp3sp3-12   N59  C1P C2P C3P  180.0  15.0      3  
B12 qm-sp3sp3-13   C1P  C2P C3P H3P1 180.0  15.0      3  
B12 other-033      C3P  C2P O3  P    0.0    1000000.0 10 
B12 other-034      C2P  O3  P   O5   0.0    1000000.0 10 
B12 other-035      HOP5 O5  P   O2   0.0    1000000.0 10 
B12 other-036      O5   P   O2  C3R  0.0    1000000.0 10 
B12 other-037      P    O2  C3R C2R  0.0    1000000.0 10 
B12 other-038      C4R  C3R C2R C1R  0.0    1000000.0 10 
B12 other-039      C2R  C3R C4R C5R  0.0    1000000.0 10 
B12 other-040      C3R  C2R O7R HOR7 0.0    1000000.0 10 
B12 other-041      C3R  C2R C1R N1B  0.0    1000000.0 10 
B12 other-042      C2R  C1R O6R C4R  0.0    1000000.0 10 
B12 other-043      C2R  C1R N1B C8B  0.0    1000000.0 10 
B12 other-044      C1R  O6R C4R C3R  0.0    1000000.0 10 
B12 csd-sp3sp3-01  O6R  C4R C5R O8R  -60.0  12.3      3  
B12 other-045      C4R  C5R O8R HOR8 0.0    1000000.0 10 
B12 CONST_ring5A-5 C2B  N1B C8B C9B  0.0    1000000.0 0  
B12 CONST_ring5A-4 C8B  N1B C2B N3B  0.0    1000000.0 0  
B12 CONST_ring6A-6 C7B  C8B C9B C4B  0.0    1000000.0 0  
B12 CONST_ring6A-5 C9B  C8B C7B C6B  0.0    1000000.0 0  
B12 CONST_ring5A-3 N1B  C2B N3B C9B  0.0    1000000.0 0  
B12 CONST_ring5A-2 C2B  N3B C9B C8B  0.0    1000000.0 0  
B12 CONST_ring6A-1 C8B  C9B C4B C5B  0.0    1000000.0 0  
B12 CONST_ring6A-2 C9B  C4B C5B C6B  0.0    1000000.0 0  
B12 other-046      C4B  C5B C5M HM52 0.0    1000000.0 10 
B12 CONST_ring6A-3 C4B  C5B C6B C7B  0.0    1000000.0 0  
B12 other-047      C5B  C6B C6M HM63 0.0    1000000.0 10 
B12 CONST_ring6A-4 C5B  C6B C7B C8B  0.0    1000000.0 0  

# 
# 
