#
#  The ideal geometry in this file was generated based on the geometry
#   definition for BCL, v3.1.  The only difference between Bchl-a and
#   Bchl-b is the creation of a double bond between C3C and CAC by the
#   removal of a hydrogen atom from each.
#
#  The planarity restraints are intended for resolutions between
#   2.5 and 1.5A.
#
#  Created by Dale Tronrud, September 2009
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 BCB   BCB    'Bacteriochlorophyll b'  non-polymer   138    66   C
2010-03-02 2010-03-02
;
Contributed by Dale Tronrud.
;
#
data_comp_BCB
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
 BCB     MG        Mg     MG    0.0
 BCB     NA        N      NPA   0.0
 BCB     NB        N      NPB   0.0
 BCB     NC        N      NPA   0.0
 BCB     ND        N      NPB   0.0
 BCB     C1A       C      CR5   0.0
 BCB     C4A       C      CR5   0.0
 BCB     C1B       C      CR5   0.0
 BCB     C4B       C      CR5   0.0
 BCB     C1C       C      CR5   0.0
 BCB     C4C       C      CR5   0.0
 BCB     C1D       C      CR5   0.0
 BCB     C4D       C      CR55  0.0
 BCB     CHA       C      CR5   0.0
 BCB     C2A       C      CH1   0.0
 BCB     CHB       C      CR1H  0.0
 BCB     C3A       C      CH1   0.0
 BCB     C2B       C      CR5   0.0
 BCB     CHC       C      CR1H  0.0
 BCB     C3B       C      CR5   0.0
 BCB     C2C       C      CH1   0.0
 BCB     CHD       C      CR1H  0.0
 BCB     C3C       C      CR5   0.0
 BCB     C2D       C      CR5   0.0
 BCB     C3D       C      CR55  0.0
 BCB     CBD       C      CH1   0.0
 BCB     CAA       C      CH2   0.0
 BCB     H2A       H      HCH   0.0
 BCB     HHB       H      HCR   0.0
 BCB     CMA       C      CH3   0.0
 BCB     H3A       H      HCH   0.0
 BCB     CMB       C      CH3   0.0
 BCB     HHC       H      HCR   0.0
 BCB     CAB       C      C     0.0
 BCB     CMC       C      CH3   0.0
 BCB     H2C       H      HCH   0.0
 BCB     HHD       H      HCR   0.0
 BCB     CAC       C      C1    0.0
 BCB     CMD       C      CH3   0.0
 BCB     CAD       C      CR5   0.0
 BCB     CGD       C      C     0.0
 BCB     HBD       H      HCH   0.0
 BCB     CBA       C      CH2   0.0
 BCB     HAA1      H      HCH   0.0
 BCB     HAA2      H      HCH   0.0
 BCB     HMA3      H      HCH   0.0
 BCB     HMA2      H      HCH   0.0
 BCB     HMA1      H      HCH   0.0
 BCB     HMB3      H      HCH   0.0
 BCB     HMB2      H      HCH   0.0
 BCB     HMB1      H      HCH   0.0
 BCB     OBB       O      O     0.0
 BCB     CBB       C      CH3   0.0
 BCB     HMC3      H      HCH   0.0
 BCB     HMC2      H      HCH   0.0
 BCB     HMC1      H      HCH   0.0
 BCB     CBC       C      CH3   0.0
 BCB     HAC       H      HCR   0.0
 BCB     HMD3      H      HCH   0.0
 BCB     HMD2      H      HCH   0.0
 BCB     HMD1      H      HCH   0.0
 BCB     OBD       O      O     0.0
 BCB     O1D       O      O     0.0
 BCB     O2D       O      O2    0.0
 BCB     CGA       C      C     0.0
 BCB     HBA1      H      HCH   0.0
 BCB     HBA2      H      HCH   0.0
 BCB     HBB3      H      HCH   0.0
 BCB     HBB2      H      HCH   0.0
 BCB     HBB1      H      HCH   0.0
 BCB     HBC3      H      HCH   0.0
 BCB     HBC2      H      HCH   0.0
 BCB     HBC1      H      HCH   0.0
 BCB     CED       C      CH3   0.0
 BCB     O1A       O      O     0.0
 BCB     O2A       O      O2    0.0
 BCB     HED3      H      HCH   0.0
 BCB     HED2      H      HCH   0.0
 BCB     HED1      H      HCH   0.0
 BCB     C1        C      CH2   0.0
 BCB     C2        C      C1    0.0
 BCB     H11       H      HCH   0.0
 BCB     H12       H      HCH   0.0
 BCB     C3        C      C     0.0
 BCB     H2        H      HCH   0.0
 BCB     C4        C      CH3   0.0
 BCB     C5        C      CH2   0.0
 BCB     H43       H      HCH   0.0
 BCB     H42       H      HCH   0.0
 BCB     H41       H      HCH   0.0
 BCB     C6        C      CH2   0.0
 BCB     H51       H      HCH   0.0
 BCB     H52       H      HCH   0.0
 BCB     C7        C      CH2   0.0
 BCB     H61       H      HCH   0.0
 BCB     H62       H      HCH   0.0
 BCB     C8        C      CH1   0.0
 BCB     H71       H      HCH   0.0
 BCB     H72       H      HCH   0.0
 BCB     C9        C      CH3   0.0
 BCB     C10       C      CH2   0.0
 BCB     H8        H      HCH   0.0
 BCB     H93       H      HCH   0.0
 BCB     H92       H      HCH   0.0
 BCB     H91       H      HCH   0.0
 BCB     C11       C      CH2   0.0
 BCB     H101      H      HCH   0.0
 BCB     H102      H      HCH   0.0
 BCB     C12       C      CH2   0.0
 BCB     H111      H      HCH   0.0
 BCB     H112      H      HCH   0.0
 BCB     C13       C      CH1   0.0
 BCB     H121      H      HCH   0.0
 BCB     H122      H      HCH   0.0
 BCB     C14       C      CH3   0.0
 BCB     C15       C      CH2   0.0
 BCB     H13       H      HCH   0.0
 BCB     H143      H      HCH   0.0
 BCB     H142      H      HCH   0.0
 BCB     H141      H      HCH   0.0
 BCB     C16       C      CH2   0.0
 BCB     H151      H      HCH   0.0
 BCB     H152      H      HCH   0.0
 BCB     C17       C      CH2   0.0
 BCB     H161      H      HCH   0.0
 BCB     H162      H      HCH   0.0
 BCB     C18       C      CH1   0.0
 BCB     H171      H      HCH   0.0
 BCB     H172      H      HCH   0.0
 BCB     C19       C      CH3   0.0
 BCB     C20       C      CH3   0.0
 BCB     H18       H      HCH   0.0
 BCB     H193      H      HCH   0.0
 BCB     H192      H      HCH   0.0
 BCB     H191      H      HCH   0.0
 BCB     H203      H      HCH   0.0
 BCB     H202      H      HCH   0.0
 BCB     H201      H      HCH   0.0
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
 BCB      MG      n/a     NA     START
 BCB      NA      MG      C1A    .
 BCB      NB      MG      C4B    .
 BCB      NC      MG      C4C    .
 BCB      ND      MG      C1D    .
 BCB      C1A     NA      C2A    .
 BCB      C4A     NA      C3A    .
 BCB      C1B     NB      C2B    .
 BCB      C4B     NB      C3B    .
 BCB      C1C     NC      C2C    .
 BCB      C4C     NC      C3C    .
 BCB      C1D     ND      C2D    .
 BCB      C4D     ND      C3D    .
 BCB      CHA     C1A     CBD    .
 BCB      C2A     C1A     CAA    .
 BCB      CHB     C4A     HHB    .
 BCB      C3A     C4A     CMA    .
 BCB      C2B     C1B     CMB    .
 BCB      CHC     C4B     HHC    .
 BCB      C3B     C4B     CAB    .
 BCB      C2C     C1C     CMC    .
 BCB      CHD     C4C     HHD    .
 BCB      C3C     C4C     CAC    .
 BCB      C2D     C1D     CMD    .
 BCB      C3D     C4D     CAD    .
 BCB      CBD     CHA     CGD    .
 BCB      CAA     C2A     CBA    .
 BCB      H2A     C2A     .      .
 BCB      HHB     CHB     .      .
 BCB      CMA     C3A     HMA3   .
 BCB      H3A     C3A     .      .
 BCB      CMB     C2B     HMB3   .
 BCB      HHC     CHC     .      .
 BCB      CAB     C3B     CBB    .
 BCB      CMC     C2C     HMC3   .
 BCB      H2C     C2C     .      .
 BCB      HHD     CHD     .      .
 BCB      CAC     C3C     CBC    .
 BCB      CMD     C2D     HMD3   .
 BCB      CAD     C3D     OBD    .
 BCB      CGD     CBD     O2D    .
 BCB      HBD     CBD     .      .
 BCB      CBA     CAA     CGA    .
 BCB      HAA1    CAA     .      .
 BCB      HAA2    CAA     .      .
 BCB      HMA3    CMA     .      .
 BCB      HMA2    CMA     .      .
 BCB      HMA1    CMA     .      .
 BCB      HMB3    CMB     .      .
 BCB      HMB2    CMB     .      .
 BCB      HMB1    CMB     .      .
 BCB      OBB     CAB     .      .
 BCB      CBB     CAB     HBB3   .
 BCB      HMC3    CMC     .      .
 BCB      HMC2    CMC     .      .
 BCB      HMC1    CMC     .      .
 BCB      CBC     CAC     HBC3   .
 BCB      HAC     CAC     .      .
 BCB      HMD3    CMD     .      .
 BCB      HMD2    CMD     .      .
 BCB      HMD1    CMD     .      .
 BCB      OBD     CAD     .      .
 BCB      O1D     CGD     .      .
 BCB      O2D     CGD     CED    .
 BCB      CGA     CBA     O2A    .
 BCB      HBA1    CBA     .      .
 BCB      HBA2    CBA     .      .
 BCB      HBB3    CBB     .      .
 BCB      HBB2    CBB     .      .
 BCB      HBB1    CBB     .      .
 BCB      HBC3    CBC     .      .
 BCB      HBC2    CBC     .      .
 BCB      HBC1    CBC     .      .
 BCB      CED     O2D     HED3   .
 BCB      O1A     CGA     .      .
 BCB      O2A     CGA     C1     .
 BCB      HED3    CED     .      .
 BCB      HED2    CED     .      .
 BCB      HED1    CED     .      .
 BCB      C1      O2A     C2     .
 BCB      C2      C1      C3     .
 BCB      H11     C1      .      .
 BCB      H12     C1      .      .
 BCB      C3      C2      C5     .
 BCB      H2      C2      .      .
 BCB      C4      C3      H43    .
 BCB      C5      C3      C6     .
 BCB      H43     C4      .      .
 BCB      H42     C4      .      .
 BCB      H41     C4      .      .
 BCB      C6      C5      C7     .
 BCB      H51     C5      .      .
 BCB      H52     C5      .      .
 BCB      C7      C6      C8     .
 BCB      H61     C6      .      .
 BCB      H62     C6      .      .
 BCB      C8      C7      C10    .
 BCB      H71     C7      .      .
 BCB      H72     C7      .      .
 BCB      C9      C8      H93    .
 BCB      C10     C8      C11    .
 BCB      H8      C8      .      .
 BCB      H93     C9      .      .
 BCB      H92     C9      .      .
 BCB      H91     C9      .      .
 BCB      C11     C10     C12    .
 BCB      H101    C10     .      .
 BCB      H102    C10     .      .
 BCB      C12     C11     C13    .
 BCB      H111    C11     .      .
 BCB      H112    C11     .      .
 BCB      C13     C12     C15    .
 BCB      H121    C12     .      .
 BCB      H122    C12     .      .
 BCB      C14     C13     H143   .
 BCB      C15     C13     C16    .
 BCB      H13     C13     .      .
 BCB      H143    C14     .      .
 BCB      H142    C14     .      .
 BCB      H141    C14     .      .
 BCB      C16     C15     C17    .
 BCB      H151    C15     .      .
 BCB      H152    C15     .      .
 BCB      C17     C16     C18    .
 BCB      H161    C16     .      .
 BCB      H162    C16     .      .
 BCB      C18     C17     C19    .
 BCB      H171    C17     .      .
 BCB      H172    C17     .      .
 BCB      C19     C18     H193   .
 BCB      C20     C18     H203   .
 BCB      H18     C18     .      .
 BCB      H193    C19     .      .
 BCB      H192    C19     .      .
 BCB      H191    C19     .      .
 BCB      H203    C20     .      .
 BCB      H202    C20     .      .
 BCB      H201    C20     .      END
 BCB      C1B     CHB     .      ADD
 BCB      C1C     CHC     .      ADD
 BCB      C1D     CHD     .      ADD
 BCB      C4D     CHA     .      ADD
 BCB      C2A     C3A     .      ADD
 BCB      C2B     C3B     .      ADD
 BCB      C2C     C3C     .      ADD
 BCB      C2D     C3D     .      ADD
 BCB      CBD     CAD     .      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
 BCB     MG      NA          metal     2.170    0.024
 BCB     MG      NB          metal     2.066    0.022
 BCB     MG      NC          metal     2.136    0.026
 BCB     MG      ND          metal     2.034    0.024
 BCB     NA      C1A         deloc     1.386    0.024
 BCB     NA      C4A         deloc     1.388    0.019
 BCB     NB      C1B         deloc     1.393    0.016
 BCB     NB      C4B         deloc     1.366    0.020
 BCB     NC      C1C         deloc     1.368    0.022
 BCB     NC      C4C         deloc     1.378    0.018
 BCB     ND      C1D         deloc     1.399    0.023
 BCB     ND      C4D         deloc     1.367    0.019
 BCB     CHA     C1A         deloc     1.368    0.020
 BCB     CHA     C4D         deloc     1.402    0.026
 BCB     CHA     CBD         single    1.533    0.023
 BCB     CHB     C1B         deloc     1.406    0.028
 BCB     CHB     C4A         deloc     1.383    0.021
 BCB     CHC     C1C         deloc     1.405    0.023
 BCB     CHC     C4B         deloc     1.405    0.022
 BCB     CHD     C1D         deloc     1.427    0.022
 BCB     CHD     C4C         deloc     1.380    0.018
 BCB     C3A     CMA         single    1.527    0.024
 BCB     C2B     CMB         single    1.518    0.029
 BCB     C2C     CMC         single    1.521    0.028
 BCB     C2D     CMD         single    1.511    0.029
 BCB     C1A     C2A         single    1.499    0.031
 BCB     C1B     C2B         deloc     1.407    0.022
 BCB     C1C     C2C         single    1.485    0.021
 BCB     C1D     C2D         deloc     1.418    0.026
 BCB     C3A     C2A         single    1.538    0.026
 BCB     C3A     C4A         single    1.497    0.025
 BCB     C3B     C2B         deloc     1.394    0.027
 BCB     C3B     C4B         deloc     1.449    0.026
 BCB     C3C     C2C         single    1.535    0.027
 BCB     C3C     C4C         single    1.509    0.025
 BCB     C3D     C2D         deloc     1.396    0.027
 BCB     C3D     C4D         deloc     1.395    0.022
 BCB     CAB     C3B         deloc     1.446    0.026
 BCB     CAB     OBB         double    1.244    0.025
 BCB     CAB     CBB         single    1.510    0.023
 BCB     CAC     C3C         double    1.410    0.030
 BCB     CAC     CBC         single    1.513    0.028
 BCB     CAD     C3D         deloc     1.419    0.022
 BCB     CAD     OBD         double    1.250    0.028
 BCB     CAD     CBD         single    1.555    0.026
 BCB     CGD     CBD         single    1.470    0.022
 BCB     CGD     O1D         double    1.216    0.024
 BCB     CGD     O2D         deloc     1.324    0.021
 BCB     O2D     CED         single    1.454    0.027
 BCB     CAA     C2A         single    1.538    0.028
 BCB     CAA     CBA         single    1.535    0.036
 BCB     CGA     O1A         double    1.181    0.046
 BCB     CGA     CBA         single    1.492    0.025
 BCB     CGA     O2A         deloc     1.313    0.045
 BCB     O2A     C1          single    1.461    0.031
 BCB     C1      C2          single    1.521    0.033
 BCB     C2      C3          double    1.311    0.034
 BCB     C3      C4          single    1.525    0.033
 BCB     C3      C5          single    1.531    0.031
 BCB     C5      C6          single    1.526    0.036
 BCB     C6      C7          single    1.528    0.026
 BCB     C7      C8          single    1.529    0.029
 BCB     C8      C9          single    1.543    0.033
 BCB     C8      C10         single    1.537    0.028
 BCB     C10     C11         single    1.518    0.037
 BCB     C11     C12         single    1.531    0.032
 BCB     C12     C13         single    1.537    0.027
 BCB     C13     C14         single    1.528    0.033
 BCB     C13     C15         single    1.538    0.038
 BCB     C15     C16         single    1.523    0.053
 BCB     C16     C17         single    1.537    0.036
 BCB     C17     C18         single    1.518    0.039
 BCB     C18     C19         single    1.540    0.029
 BCB     C18     C20         single    1.535    0.026
 BCB     HED3    CED         single    1.090    0.020
 BCB     HED2    CED         single    1.090    0.020
 BCB     HED1    CED         single    1.090    0.020
 BCB     HBD     CBD         single    1.090    0.020
 BCB     HMD3    CMD         single    1.090    0.020
 BCB     HMD2    CMD         single    1.090    0.020
 BCB     HMD1    CMD         single    1.090    0.020
 BCB     HHD     CHD         single    1.090    0.020
 BCB     HAC     CAC         single    1.090    0.020
 BCB     HBC3    CBC         single    1.090    0.020
 BCB     HBC2    CBC         single    1.090    0.020
 BCB     HBC1    CBC         single    1.090    0.020
 BCB     H2C     C2C         single    1.090    0.020
 BCB     HMC3    CMC         single    1.090    0.020
 BCB     HMC2    CMC         single    1.090    0.020
 BCB     HMC1    CMC         single    1.090    0.020
 BCB     HHC     CHC         single    1.090    0.020
 BCB     HBB3    CBB         single    1.090    0.020
 BCB     HBB2    CBB         single    1.090    0.020
 BCB     HBB1    CBB         single    1.090    0.020
 BCB     HMB3    CMB         single    1.090    0.020
 BCB     HMB2    CMB         single    1.090    0.020
 BCB     HMB1    CMB         single    1.090    0.020
 BCB     HHB     CHB         single    1.090    0.020
 BCB     H3A     C3A         single    1.090    0.020
 BCB     HMA3    CMA         single    1.090    0.020
 BCB     HMA2    CMA         single    1.090    0.020
 BCB     HMA1    CMA         single    1.090    0.020
 BCB     H2A     C2A         single    1.090    0.020
 BCB     HAA1    CAA         single    1.090    0.020
 BCB     HAA2    CAA         single    1.090    0.020
 BCB     HBA1    CBA         single    1.090    0.020
 BCB     HBA2    CBA         single    1.090    0.020
 BCB     H11     C1          single    1.090    0.020
 BCB     H12     C1          single    1.090    0.020
 BCB     H2      C2          single    1.090    0.020
 BCB     H43     C4          single    1.090    0.020
 BCB     H42     C4          single    1.090    0.020
 BCB     H41     C4          single    1.090    0.020
 BCB     H51     C5          single    1.090    0.020
 BCB     H52     C5          single    1.090    0.020
 BCB     H61     C6          single    1.090    0.020
 BCB     H62     C6          single    1.090    0.020
 BCB     H71     C7          single    1.090    0.020
 BCB     H72     C7          single    1.090    0.020
 BCB     H8      C8          single    1.090    0.020
 BCB     H93     C9          single    1.090    0.020
 BCB     H92     C9          single    1.090    0.020
 BCB     H91     C9          single    1.090    0.020
 BCB     H101    C10         single    1.090    0.020
 BCB     H102    C10         single    1.090    0.020
 BCB     H111    C11         single    1.090    0.020
 BCB     H112    C11         single    1.090    0.020
 BCB     H121    C12         single    1.090    0.020
 BCB     H122    C12         single    1.090    0.020
 BCB     H13     C13         single    1.090    0.020
 BCB     H143    C14         single    1.090    0.020
 BCB     H142    C14         single    1.090    0.020
 BCB     H141    C14         single    1.090    0.020
 BCB     H151    C15         single    1.090    0.020
 BCB     H152    C15         single    1.090    0.020
 BCB     H161    C16         single    1.090    0.020
 BCB     H162    C16         single    1.090    0.020
 BCB     H171    C17         single    1.090    0.020
 BCB     H172    C17         single    1.090    0.020
 BCB     H18     C18         single    1.090    0.020
 BCB     H203    C20         single    1.090    0.020
 BCB     H202    C20         single    1.090    0.020
 BCB     H201    C20         single    1.090    0.020
 BCB     H193    C19         single    1.090    0.020
 BCB     H192    C19         single    1.090    0.020
 BCB     H191    C19         single    1.090    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
 BCB     NB      MG      NC         89.421    1.187
 BCB     NC      MG      ND         85.238    0.998
 BCB     ND      MG      NA         88.022    1.289
 BCB     NA      MG      NB         89.857    1.237
 BCB     NB      MG      ND        157.699    2.513
 BCB     NA      MG      NC        160.516    2.841
 BCB     MG      NB      C1B       125.099    2.472
 BCB     MG      NB      C4B       126.393    2.240
 BCB     MG      NC      C1C       124.374    2.138
 BCB     MG      NC      C4C       127.763    1.924
 BCB     MG      ND      C1D       132.070    1.259
 BCB     MG      ND      C4D       122.672    2.055
 BCB     MG      NA      C1A       128.387    1.598
 BCB     MG      NA      C4A       122.581    1.320
 BCB     C1B     NB      C4B       106.334    2.305
 BCB     C1C     NC      C4C       107.575    2.000
 BCB     C1D     ND      C4D       103.855    1.435
 BCB     C1A     NA      C4A       108.281    1.585
 BCB     NB      C1B     C2B       110.226    2.353
 BCB     NB      C4B     C3B       110.167    1.570
 BCB     NC      C1C     C2C       113.015    2.161
 BCB     NC      C4C     C3C       111.443    2.046
 BCB     ND      C1D     C2D       111.341    1.473
 BCB     ND      C4D     C3D       112.354    1.939
 BCB     NA      C1A     C2A       111.654    1.350
 BCB     NA      C4A     C3A       111.312    1.557
 BCB     C1B     C2B     C3B       107.531    2.057
 BCB     C2B     C3B     C4B       105.631    1.798
 BCB     C1C     C2C     C3C       102.185    1.726
 BCB     C2C     C3C     C4C       102.692    2.171
 BCB     C1D     C2D     C3D       105.179    1.760
 BCB     C2D     C3D     C4D       107.129    2.315
 BCB     C1A     C2A     C3A       102.787    1.578
 BCB     C2A     C3A     C4A       103.112    1.487
 BCB     NB      C1B     CHB       122.924    2.235
 BCB     NB      C4B     CHC       122.043    1.744
 BCB     NC      C1C     CHC       122.476    2.134
 BCB     NC      C4C     CHD       123.877    1.801
 BCB     ND      C1D     CHD       119.659    1.866
 BCB     ND      C4D     CHA       131.010    1.782
 BCB     NA      C1A     CHA       119.857    2.376
 BCB     NA      C4A     CHB       123.750    1.774
 BCB     C4B     CHC     C1C       131.304    2.545
 BCB     C4C     CHD     C1D       128.341    2.006
 BCB     C4D     CHA     C1A       127.585    1.995
 BCB     C4A     CHB     C1B       131.496    2.737
 BCB     CHB     C1B     C2B       126.680    1.952
 BCB     CHB     C4A     C3A       124.899    2.086
 BCB     CHC     C4B     C3B       127.675    1.764
 BCB     CHC     C1C     C2C       124.154    2.158
 BCB     CHD     C4C     C3C       124.438    2.648
 BCB     CHD     C1D     C2D       128.909    2.314
 BCB     CHA     C4D     C3D       116.567    1.915
 BCB     CHA     C1A     C2A       128.495    2.095
 BCB     C3B     C2B     CMB       128.534    1.935
 BCB     C1B     C2B     CMB       123.797    2.596
 BCB     C2B     C3B     CAB       128.208    3.710
 BCB     C4B     C3B     CAB       125.760    3.673
 BCB     C3C     C2C     CMC       113.796    3.040
 BCB     C1C     C2C     CMC       113.112    2.933
 BCB     C2C     C3C     CAC       128.654    4.000
 BCB     C4C     C3C     CAC       128.654    4.000
 BCB     C1D     C2D     CMD       125.574    1.828
 BCB     C3D     C2D     CMD       129.131    2.145
 BCB     C2D     C3D     CAD       145.865    2.310
 BCB     C4D     C3D     CAD       106.783    1.561
 BCB     C4D     CHA     CBD       103.973    1.963
 BCB     C1A     CHA     CBD       128.227    1.821
 BCB     C1A     C2A     CAA       112.877    3.502
 BCB     C3A     C2A     CAA       112.996    2.198
 BCB     C2A     C3A     CMA       112.020    2.219
 BCB     C4A     C3A     CMA       111.357    2.908
 BCB     CBB     CAB     C3B       120.431    2.406
 BCB     OBB     CAB     C3B       122.700    2.784
 BCB     OBB     CAB     CBB       116.787    2.391
 BCB     C3C     CAC     CBC       120.000    3.000
 BCB     C3D     CAD     CBD       108.151    1.718
 BCB     CHA     CBD     CGD       115.341    3.068
 BCB     CHA     CBD     CAD       103.967    1.913
 BCB     CAD     CBD     CGD       110.752    2.700
 BCB     C2A     CAA     CBA       113.778    3.869
 BCB     CAA     CBA     CGA       113.960    3.883
 BCB     CGD     O2D     CED       117.208    3.254
 BCB     C3D     CAD     OBD       130.608    2.001
 BCB     OBD     CAD     CBD       121.083    1.607
 BCB     O1D     CGD     O2D       121.140    2.843
 BCB     O1D     CGD     CBD       125.256    3.130
 BCB     CBD     CGD     O2D       113.471    2.645
 BCB     CBA     CGA     O1A       125.499    3.249
 BCB     CGA     O2A     C1        116.115    4.272
 BCB     O1A     CGA     O2A       121.023    5.294
 BCB     CBA     CGA     O2A       113.434    4.742
 BCB     O2A     C1      C2        105.491    2.362
 BCB     C1      C2      C3        123.376    4.409
 BCB     C2      C3      C4        124.964    2.798
 BCB     C2      C3      C5        120.746    3.084
 BCB     C5      C3      C4        114.057    3.271
 BCB     C3      C5      C6        115.946    2.789
 BCB     C5      C6      C7        112.014    3.002
 BCB     C6      C7      C8        114.599    4.967
 BCB     C7      C8      C9        110.548    3.283
 BCB     C7      C8      C10       110.336    3.428
 BCB     C10     C8      C9        109.987    3.687
 BCB     C8      C10     C11       114.197    6.755
 BCB     C10     C11     C12       112.441    3.563
 BCB     C11     C12     C13       113.708    4.033
 BCB     C12     C13     C14       112.785    2.925
 BCB     C12     C13     C15       107.673    6.332
 BCB     C15     C13     C14       108.894    3.641
 BCB     C13     C15     C16       116.705    6.695
 BCB     C15     C16     C17       114.927    7.262
 BCB     C16     C17     C18       113.159    5.527
 BCB     C17     C18     C19       104.868    4.900
 BCB     C17     C18     C20       114.400    4.557
 BCB     C20     C18     C19       110.234    4.281
 BCB     O2D     CED     HED3      109.470    3.000
 BCB     O2D     CED     HED2      109.470    3.000
 BCB     O2D     CED     HED1      109.470    3.000
 BCB     HED3    CED     HED2      109.470    3.000
 BCB     HED3    CED     HED1      109.470    3.000
 BCB     HED2    CED     HED1      109.470    3.000
 BCB     CGD     CBD     HBD       108.810    3.000
 BCB     HBD     CBD     CHA       109.470    3.000
 BCB     HBD     CBD     CAD       108.810    3.000
 BCB     C2D     CMD     HMD3      109.470    3.000
 BCB     C2D     CMD     HMD2      109.470    3.000
 BCB     C2D     CMD     HMD1      109.470    3.000
 BCB     HMD3    CMD     HMD2      109.470    3.000
 BCB     HMD3    CMD     HMD1      109.470    3.000
 BCB     HMD2    CMD     HMD1      109.470    3.000
 BCB     C1D     CHD     HHD       120.000    3.000
 BCB     HHD     CHD     C4C       120.000    3.000
 BCB     C3C     CAC     HAC       120.000    3.000
 BCB     HAC     CAC     CBC       120.000    3.000
 BCB     CAC     CBC     HBC3      109.470    3.000
 BCB     CAC     CBC     HBC2      109.470    3.000
 BCB     CAC     CBC     HBC1      109.470    3.000
 BCB     HBC3    CBC     HBC2      109.470    3.000
 BCB     HBC3    CBC     HBC1      109.470    3.000
 BCB     HBC2    CBC     HBC1      109.470    3.000
 BCB     C3C     C2C     H2C       108.340    3.000
 BCB     H2C     C2C     CMC       108.340    3.000
 BCB     H2C     C2C     C1C       108.810    3.000
 BCB     C2C     CMC     HMC3      109.470    3.000
 BCB     C2C     CMC     HMC2      109.470    3.000
 BCB     C2C     CMC     HMC1      109.470    3.000
 BCB     HMC3    CMC     HMC2      109.470    3.000
 BCB     HMC3    CMC     HMC1      109.470    3.000
 BCB     HMC2    CMC     HMC1      109.470    3.000
 BCB     C1C     CHC     HHC       120.000    3.000
 BCB     HHC     CHC     C4B       120.000    3.000
 BCB     CAB     CBB     HBB3      109.470    3.000
 BCB     CAB     CBB     HBB2      109.470    3.000
 BCB     CAB     CBB     HBB1      109.470    3.000
 BCB     HBB3    CBB     HBB2      109.470    3.000
 BCB     HBB3    CBB     HBB1      109.470    3.000
 BCB     HBB2    CBB     HBB1      109.470    3.000
 BCB     C2B     CMB     HMB3      109.470    3.000
 BCB     C2B     CMB     HMB2      109.470    3.000
 BCB     C2B     CMB     HMB1      109.470    3.000
 BCB     HMB3    CMB     HMB2      109.470    3.000
 BCB     HMB3    CMB     HMB1      109.470    3.000
 BCB     HMB2    CMB     HMB1      109.470    3.000
 BCB     C1B     CHB     HHB       120.000    3.000
 BCB     HHB     CHB     C4A       120.000    3.000
 BCB     C4A     C3A     H3A       109.470    3.000
 BCB     H3A     C3A     CMA       108.340    3.000
 BCB     H3A     C3A     C2A       108.340    3.000
 BCB     C3A     CMA     HMA3      109.470    3.000
 BCB     C3A     CMA     HMA2      109.470    3.000
 BCB     C3A     CMA     HMA1      109.470    3.000
 BCB     HMA3    CMA     HMA2      109.470    3.000
 BCB     HMA3    CMA     HMA1      109.470    3.000
 BCB     HMA2    CMA     HMA1      109.470    3.000
 BCB     C1A     C2A     H2A       109.470    3.000
 BCB     H2A     C2A     CAA       108.340    3.000
 BCB     H2A     C2A     C3A       108.340    3.000
 BCB     C2A     CAA     HAA1      109.470    3.000
 BCB     C2A     CAA     HAA2      109.470    3.000
 BCB     HAA1    CAA     HAA2      107.900    3.000
 BCB     HAA1    CAA     CBA       109.470    3.000
 BCB     HAA2    CAA     CBA       109.470    3.000
 BCB     CAA     CBA     HBA1      109.470    3.000
 BCB     CAA     CBA     HBA2      109.470    3.000
 BCB     HBA1    CBA     HBA2      107.900    3.000
 BCB     HBA1    CBA     CGA       109.470    3.000
 BCB     HBA2    CBA     CGA       109.470    3.000
 BCB     O2A     C1      H11       109.470    3.000
 BCB     O2A     C1      H12       109.470    3.000
 BCB     H11     C1      H12       107.900    3.000
 BCB     H11     C1      C2        109.470    3.000
 BCB     H12     C1      C2        109.470    3.000
 BCB     C1      C2      H2        120.000    3.000
 BCB     H2      C2      C3        120.000    3.000
 BCB     C3      C4      H43       109.470    3.000
 BCB     C3      C4      H42       109.470    3.000
 BCB     C3      C4      H41       109.470    3.000
 BCB     H43     C4      H42       109.470    3.000
 BCB     H43     C4      H41       109.470    3.000
 BCB     H42     C4      H41       109.470    3.000
 BCB     C3      C5      H51       109.470    3.000
 BCB     C3      C5      H52       109.470    3.000
 BCB     H51     C5      H52       107.900    3.000
 BCB     H51     C5      C6        109.470    3.000
 BCB     H52     C5      C6        109.470    3.000
 BCB     C5      C6      H61       109.470    3.000
 BCB     C5      C6      H62       109.470    3.000
 BCB     H61     C6      H62       107.900    3.000
 BCB     H61     C6      C7        109.470    3.000
 BCB     H62     C6      C7        109.470    3.000
 BCB     C6      C7      H71       109.470    3.000
 BCB     C6      C7      H72       109.470    3.000
 BCB     H71     C7      H72       107.900    3.000
 BCB     H71     C7      C8        109.470    3.000
 BCB     H72     C7      C8        109.470    3.000
 BCB     C7      C8      H8        108.340    3.000
 BCB     H8      C8      C9        108.340    3.000
 BCB     H8      C8      C10       108.340    3.000
 BCB     C8      C9      H93       109.470    3.000
 BCB     C8      C9      H92       109.470    3.000
 BCB     C8      C9      H91       109.470    3.000
 BCB     H93     C9      H92       109.470    3.000
 BCB     H93     C9      H91       109.470    3.000
 BCB     H92     C9      H91       109.470    3.000
 BCB     C8      C10     H101      109.470    3.000
 BCB     C8      C10     H102      109.470    3.000
 BCB     H101    C10     H102      107.900    3.000
 BCB     H101    C10     C11       109.470    3.000
 BCB     H102    C10     C11       109.470    3.000
 BCB     C10     C11     H111      109.470    3.000
 BCB     C10     C11     H112      109.470    3.000
 BCB     H111    C11     H112      107.900    3.000
 BCB     H111    C11     C12       109.470    3.000
 BCB     H112    C11     C12       109.470    3.000
 BCB     C11     C12     H121      109.470    3.000
 BCB     C11     C12     H122      109.470    3.000
 BCB     H121    C12     H122      107.900    3.000
 BCB     H121    C12     C13       109.470    3.000
 BCB     H122    C12     C13       109.470    3.000
 BCB     C12     C13     H13       108.340    3.000
 BCB     H13     C13     C14       108.340    3.000
 BCB     H13     C13     C15       108.340    3.000
 BCB     C13     C14     H143      109.470    3.000
 BCB     C13     C14     H142      109.470    3.000
 BCB     C13     C14     H141      109.470    3.000
 BCB     H143    C14     H142      109.470    3.000
 BCB     H143    C14     H141      109.470    3.000
 BCB     H142    C14     H141      109.470    3.000
 BCB     C13     C15     H151      109.470    3.000
 BCB     C13     C15     H152      109.470    3.000
 BCB     H151    C15     H152      107.900    3.000
 BCB     H151    C15     C16       109.470    3.000
 BCB     H152    C15     C16       109.470    3.000
 BCB     C15     C16     H161      109.470    3.000
 BCB     C15     C16     H162      109.470    3.000
 BCB     H161    C16     H162      107.900    3.000
 BCB     H161    C16     C17       109.470    3.000
 BCB     H162    C16     C17       109.470    3.000
 BCB     C16     C17     H171      109.470    3.000
 BCB     C16     C17     H172      109.470    3.000
 BCB     H171    C17     H172      107.900    3.000
 BCB     H171    C17     C18       109.470    3.000
 BCB     H172    C17     C18       109.470    3.000
 BCB     C17     C18     H18       108.340    3.000
 BCB     H18     C18     C20       108.340    3.000
 BCB     H18     C18     C19       108.340    3.000
 BCB     C18     C20     H203      109.470    3.000
 BCB     C18     C20     H202      109.470    3.000
 BCB     C18     C20     H201      109.470    3.000
 BCB     H203    C20     H202      109.470    3.000
 BCB     H203    C20     H201      109.470    3.000
 BCB     H202    C20     H201      109.470    3.000
 BCB     C18     C19     H193      109.470    3.000
 BCB     C18     C19     H192      109.470    3.000
 BCB     C18     C19     H191      109.470    3.000
 BCB     H193    C19     H192      109.470    3.000
 BCB     H193    C19     H191      109.470    3.000
 BCB     H192    C19     H191      109.470    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
 BCB     tor_0001    C2B     C3B     CAB     OBB        -5.000   18.000    2
 BCB     tor_0002    C2C     C3C     CAC     CBC         0.000    5.000    1
 BCB     tor_0003    CHA     CBD     CGD     O2D        60.000   20.000    2
 BCB     tor_0004    CBD     CGD     O2D     CED       180.000    5.000    1
 BCB     tor_0005    C1A     C2A     CAA     CBA        60.000   10.000    3
 BCB     tor_0006    C2A     CAA     CBA     CGA        60.000   16.000    3
 BCB     tor_0007    CAA     CBA     CGA     O2A        30.000   21.000    6
 BCB     tor_0008    CBA     CGA     O2A     C1        180.000    6.000    1
 BCB     tor_0009    CGA     O2A     C1      C2        180.000  180.000    1
 BCB     tor_0010    O2A     C1      C2      C3         30.000   25.000    6
 BCB     tor_0011    C1      C2      C3      C5        180.000    8.000    1
 BCB     tor_0012    C2      C3      C5      C6         30.000   25.000    6
 BCB     tor_0013    C3      C5      C6      C7         60.000    9.000    3
 BCB     tor_0014    C5      C6      C7      C8         60.000   15.000    3
 BCB     tor_0015    C6      C7      C8      C10        60.000   15.000    3
 BCB     tor_0016    C7      C8      C10     C11        60.000   15.000    3
 BCB     tor_0017    C8      C10     C11     C12        60.000   15.000    3
 BCB     tor_0018    C10     C11     C12     C13        60.000   15.000    3
 BCB     tor_0019    C11     C12     C13     C15        60.000   15.000    3
 BCB     tor_0020    C12     C13     C15     C16        60.000   15.000    3
 BCB     tor_0021    C13     C15     C16     C17        60.000   15.000    3
 BCB     tor_0022    C15     C16     C17     C18        60.000   15.000    3
 BCB     tor_0023    C16     C17     C18     C20        60.000   15.000    3
 BCB     tor_0024    CGD     O2D     CED     HED1       60.000   20.000    1
 BCB     tor_0025    C3D     C2D     CMD     HMD1       60.000   20.000    1
 BCB     tor_0026    C3C     CAC     CBC     HBC1       60.000   20.000    1
 BCB     tor_0027    C3C     C2C     CMC     HMC1       60.000   20.000    1
 BCB     tor_0028    C3B     CAB     CBB     HBB1       60.000   20.000    1
 BCB     tor_0029    C1B     C2B     CMB     HMB1       60.000   20.000    1
 BCB     tor_0030    C4A     C3A     CMA     HMA1       60.000   20.000    1
 BCB     tor_0031    C2      C3      C4      H41        60.000   20.000    1
 BCB     tor_0032    C7      C8      C9      H91        60.000   20.000    1
 BCB     tor_0033    C12     C13     C14     H141       60.000   20.000    1
 BCB     tor_0034    C17     C18     C19     H191       60.000   20.000    1
 BCB     tor_0035    C17     C18     C20     H201       60.000   20.000    1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BCB     chir_0001    C2A     C1A     CAA     C3A     negativ
 BCB     chir_0002    C3A     CMA     C2A     C4A     negativ
 BCB     chir_0003    CBD     CGD     CAD     CHA     negativ
 BCB     chir_0004    C2C     C1C     C3C     CMC     negativ
 BCB     chir_0005    C8      C9      C7      C10     negativ
 BCB     chir_0006    C13     C14     C12     C15     negativ
 BCB     chir_0007    C18     C19     C17     C20     negativ
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
 BCB     plan_0001    CGA        0.030
 BCB     plan_0001    CBA        0.030
 BCB     plan_0001    O1A        0.030
 BCB     plan_0001    O2A        0.030
 BCB     plan_0001    C1         0.030
 BCB     plan_0002    C1         0.015
 BCB     plan_0002    C2         0.015
 BCB     plan_0002    C3         0.015
 BCB     plan_0002    C4         0.015
 BCB     plan_0002    C5         0.015
 BCB     plan_0003    C2C        0.030
 BCB     plan_0003    C3C        0.030
 BCB     plan_0003    C4C        0.030
 BCB     plan_0003    CAC        0.030
 BCB     plan_0003    CBC        0.030
 BCB     plan_0004    CHA        0.032
 BCB     plan_0004    C1A        0.032
 BCB     plan_0004    NA         0.032
 BCB     plan_0004    C4A        0.032
 BCB     plan_0004    CHB        0.032
 BCB     plan_0005    CHB        0.030
 BCB     plan_0005    C1B        0.030
 BCB     plan_0005    C2B        0.030
 BCB     plan_0005    C3B        0.030
 BCB     plan_0005    C4B        0.030
 BCB     plan_0005    NB         0.030
 BCB     plan_0005    CHC        0.030
 BCB     plan_0006    CHC        0.031
 BCB     plan_0006    C1C        0.031
 BCB     plan_0006    NC         0.031
 BCB     plan_0006    C4C        0.031
 BCB     plan_0006    CHD        0.031
 BCB     plan_0007    CHD        0.022
 BCB     plan_0007    C1D        0.022
 BCB     plan_0007    C2D        0.022
 BCB     plan_0007    C3D        0.022
 BCB     plan_0007    C4D        0.022
 BCB     plan_0007    ND         0.022
 BCB     plan_0007    CHA        0.022
 BCB     plan_0008    C2B        0.011
 BCB     plan_0008    C1B        0.011
 BCB     plan_0008    CMB        0.011
 BCB     plan_0008    C3B        0.011
 BCB     plan_0009    C3B        0.016
 BCB     plan_0009    C2B        0.016
 BCB     plan_0009    CAB        0.016
 BCB     plan_0009    C4B        0.016
 BCB     plan_0010    C2D        0.010
 BCB     plan_0010    C1D        0.010
 BCB     plan_0010    CMD        0.010
 BCB     plan_0010    C3D        0.010
 BCB     plan_0011    CAD        0.005
 BCB     plan_0011    OBD        0.005
 BCB     plan_0011    CBD        0.005
 BCB     plan_0011    C3D        0.005
 BCB     plan_0012    CAB        0.009
 BCB     plan_0012    C3B        0.009
 BCB     plan_0012    OBB        0.009
 BCB     plan_0012    CBB        0.009
 BCB     plan_0013    CGD        0.008
 BCB     plan_0013    O1D        0.008
 BCB     plan_0013    O2D        0.008
 BCB     plan_0013    CBD        0.008
