#
#  The ideal geometry in this file was generated based on the seven
#   Bchl-a molecules in the 1.25A model of FMO-pa labeled V3.0.
#
#  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
BCL   BCL   'BACTERIOCHLOROPHYLL A               ' non-polymer       140  66 C
2010-03-02 2010-03-02
;
Contributed by Dale Tronrud.
;
#
data_comp_BCL
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
 BCL     MG        MG     MG    0.0
 BCL     NA        N      NPA   0.0
 BCL     NB        N      NPB   0.0
 BCL     NC        N      NPA   0.0
 BCL     ND        N      NPB   0.0
 BCL     C1A       C      CR5   0.0
 BCL     C4A       C      CR5   0.0
 BCL     C1B       C      CR5   0.0
 BCL     C4B       C      CR5   0.0
 BCL     C1C       C      CR5   0.0
 BCL     C4C       C      CR5   0.0
 BCL     C1D       C      CR5   0.0
 BCL     C4D       C      CR55  0.0
 BCL     CHA       C      CR5   0.0
 BCL     C2A       C      CH1   0.0
 BCL     CHB       C      CR1H  0.0
 BCL     C3A       C      CH1   0.0
 BCL     C2B       C      CR5   0.0
 BCL     CHC       C      CR1H  0.0
 BCL     C3B       C      CR5   0.0
 BCL     C2C       C      CH1   0.0
 BCL     CHD       C      CR1H  0.0
 BCL     C3C       C      CH1   0.0
 BCL     C2D       C      CR5   0.0
 BCL     C3D       C      CR55  0.0
 BCL     CBD       C      CH1   0.0
 BCL     CAA       C      CH2   0.0
 BCL     H2A       H      HCH   0.0
 BCL     HHB       H      HCR   0.0
 BCL     CMA       C      CH3   0.0
 BCL     H3A       H      HCH   0.0
 BCL     CMB       C      CH3   0.0
 BCL     HHC       H      HCR   0.0
 BCL     CAB       C      C     0.0
 BCL     CMC       C      CH3   0.0
 BCL     H2C       H      HCH   0.0
 BCL     HHD       H      HCR   0.0
 BCL     CAC       C      CH2   0.0
 BCL     H3C       H      HCH   0.0
 BCL     CMD       C      CH3   0.0
 BCL     CAD       C      CR5   0.0
 BCL     CGD       C      C     0.0
 BCL     HBD       H      HCH   0.0
 BCL     CBA       C      CH2   0.0
 BCL     HAA1      H      HCH   0.0
 BCL     HAA2      H      HCH   0.0
 BCL     HMA3      H      HCH   0.0
 BCL     HMA2      H      HCH   0.0
 BCL     HMA1      H      HCH   0.0
 BCL     HMB3      H      HCH   0.0
 BCL     HMB2      H      HCH   0.0
 BCL     HMB1      H      HCH   0.0
 BCL     OBB       O      O     0.0
 BCL     CBB       C      CH3   0.0
 BCL     HMC3      H      HCH   0.0
 BCL     HMC2      H      HCH   0.0
 BCL     HMC1      H      HCH   0.0
 BCL     CBC       C      CH3   0.0
 BCL     HAC1      H      HCH   0.0
 BCL     HAC2      H      HCH   0.0
 BCL     HMD3      H      HCH   0.0
 BCL     HMD2      H      HCH   0.0
 BCL     HMD1      H      HCH   0.0
 BCL     OBD       O      O     0.0
 BCL     O1D       O      O     0.0
 BCL     O2D       O      O2    0.0
 BCL     CGA       C      C     0.0
 BCL     HBA1      H      HCH   0.0
 BCL     HBA2      H      HCH   0.0
 BCL     HBB3      H      HCH   0.0
 BCL     HBB2      H      HCH   0.0
 BCL     HBB1      H      HCH   0.0
 BCL     HBC3      H      HCH   0.0
 BCL     HBC2      H      HCH   0.0
 BCL     HBC1      H      HCH   0.0
 BCL     CED       C      CH3   0.0
 BCL     O1A       O      O     0.0
 BCL     O2A       O      O2    0.0
 BCL     HED3      H      HCH   0.0
 BCL     HED2      H      HCH   0.0
 BCL     HED1      H      HCH   0.0
 BCL     C1        C      CH2   0.0
 BCL     C2        C      C1    0.0
 BCL     H11       H      HCH   0.0
 BCL     H12       H      HCH   0.0
 BCL     C3        C      C     0.0
 BCL     H2        H      HCH   0.0
 BCL     C4        C      CH3   0.0
 BCL     C5        C      CH2   0.0
 BCL     H43       H      HCH   0.0
 BCL     H42       H      HCH   0.0
 BCL     H41       H      HCH   0.0
 BCL     C6        C      CH2   0.0
 BCL     H51       H      HCH   0.0
 BCL     H52       H      HCH   0.0
 BCL     C7        C      CH2   0.0
 BCL     H61       H      HCH   0.0
 BCL     H62       H      HCH   0.0
 BCL     C8        C      CH1   0.0
 BCL     H71       H      HCH   0.0
 BCL     H72       H      HCH   0.0
 BCL     C9        C      CH3   0.0
 BCL     C10       C      CH2   0.0
 BCL     H8        H      HCH   0.0
 BCL     H93       H      HCH   0.0
 BCL     H92       H      HCH   0.0
 BCL     H91       H      HCH   0.0
 BCL     C11       C      CH2   0.0
 BCL     H101      H      HCH   0.0
 BCL     H102      H      HCH   0.0
 BCL     C12       C      CH2   0.0
 BCL     H111      H      HCH   0.0
 BCL     H112      H      HCH   0.0
 BCL     C13       C      CH1   0.0
 BCL     H121      H      HCH   0.0
 BCL     H122      H      HCH   0.0
 BCL     C14       C      CH3   0.0
 BCL     C15       C      CH2   0.0
 BCL     H13       H      HCH   0.0
 BCL     H143      H      HCH   0.0
 BCL     H142      H      HCH   0.0
 BCL     H141      H      HCH   0.0
 BCL     C16       C      CH2   0.0
 BCL     H151      H      HCH   0.0
 BCL     H152      H      HCH   0.0
 BCL     C17       C      CH2   0.0
 BCL     H161      H      HCH   0.0
 BCL     H162      H      HCH   0.0
 BCL     C18       C      CH1   0.0
 BCL     H171      H      HCH   0.0
 BCL     H172      H      HCH   0.0
 BCL     C19       C      CH3   0.0
 BCL     C20       C      CH3   0.0
 BCL     H18       H      HCH   0.0
 BCL     H193      H      HCH   0.0
 BCL     H192      H      HCH   0.0
 BCL     H191      H      HCH   0.0
 BCL     H203      H      HCH   0.0
 BCL     H202      H      HCH   0.0
 BCL     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
 BCL      MG      n/a     NA     START
 BCL      NA      MG      C1A    .
 BCL      NB      MG      C4B    .
 BCL      NC      MG      C4C    .
 BCL      ND      MG      C1D    .
 BCL      C1A     NA      C2A    .
 BCL      C4A     NA      C3A    .
 BCL      C1B     NB      C2B    .
 BCL      C4B     NB      C3B    .
 BCL      C1C     NC      C2C    .
 BCL      C4C     NC      C3C    .
 BCL      C1D     ND      C2D    .
 BCL      C4D     ND      C3D    .
 BCL      CHA     C1A     CBD    .
 BCL      C2A     C1A     CAA    .
 BCL      CHB     C4A     HHB    .
 BCL      C3A     C4A     CMA    .
 BCL      C2B     C1B     CMB    .
 BCL      CHC     C4B     HHC    .
 BCL      C3B     C4B     CAB    .
 BCL      C2C     C1C     CMC    .
 BCL      CHD     C4C     HHD    .
 BCL      C3C     C4C     CAC    .
 BCL      C2D     C1D     CMD    .
 BCL      C3D     C4D     CAD    .
 BCL      CBD     CHA     CGD    .
 BCL      CAA     C2A     CBA    .
 BCL      H2A     C2A     .      .
 BCL      HHB     CHB     .      .
 BCL      CMA     C3A     HMA3   .
 BCL      H3A     C3A     .      .
 BCL      CMB     C2B     HMB3   .
 BCL      HHC     CHC     .      .
 BCL      CAB     C3B     CBB    .
 BCL      CMC     C2C     HMC3   .
 BCL      H2C     C2C     .      .
 BCL      HHD     CHD     .      .
 BCL      CAC     C3C     CBC    .
 BCL      H3C     C3C     .      .
 BCL      CMD     C2D     HMD3   .
 BCL      CAD     C3D     OBD    .
 BCL      CGD     CBD     O2D    .
 BCL      HBD     CBD     .      .
 BCL      CBA     CAA     CGA    .
 BCL      HAA1    CAA     .      .
 BCL      HAA2    CAA     .      .
 BCL      HMA3    CMA     .      .
 BCL      HMA2    CMA     .      .
 BCL      HMA1    CMA     .      .
 BCL      HMB3    CMB     .      .
 BCL      HMB2    CMB     .      .
 BCL      HMB1    CMB     .      .
 BCL      OBB     CAB     .      .
 BCL      CBB     CAB     HBB3   .
 BCL      HMC3    CMC     .      .
 BCL      HMC2    CMC     .      .
 BCL      HMC1    CMC     .      .
 BCL      CBC     CAC     HBC3   .
 BCL      HAC1    CAC     .      .
 BCL      HAC2    CAC     .      .
 BCL      HMD3    CMD     .      .
 BCL      HMD2    CMD     .      .
 BCL      HMD1    CMD     .      .
 BCL      OBD     CAD     .      .
 BCL      O1D     CGD     .      .
 BCL      O2D     CGD     CED    .
 BCL      CGA     CBA     O2A    .
 BCL      HBA1    CBA     .      .
 BCL      HBA2    CBA     .      .
 BCL      HBB3    CBB     .      .
 BCL      HBB2    CBB     .      .
 BCL      HBB1    CBB     .      .
 BCL      HBC3    CBC     .      .
 BCL      HBC2    CBC     .      .
 BCL      HBC1    CBC     .      .
 BCL      CED     O2D     HED3   .
 BCL      O1A     CGA     .      .
 BCL      O2A     CGA     C1     .
 BCL      HED3    CED     .      .
 BCL      HED2    CED     .      .
 BCL      HED1    CED     .      .
 BCL      C1      O2A     C2     .
 BCL      C2      C1      C3     .
 BCL      H11     C1      .      .
 BCL      H12     C1      .      .
 BCL      C3      C2      C5     .
 BCL      H2      C2      .      .
 BCL      C4      C3      H43    .
 BCL      C5      C3      C6     .
 BCL      H43     C4      .      .
 BCL      H42     C4      .      .
 BCL      H41     C4      .      .
 BCL      C6      C5      C7     .
 BCL      H51     C5      .      .
 BCL      H52     C5      .      .
 BCL      C7      C6      C8     .
 BCL      H61     C6      .      .
 BCL      H62     C6      .      .
 BCL      C8      C7      C10    .
 BCL      H71     C7      .      .
 BCL      H72     C7      .      .
 BCL      C9      C8      H93    .
 BCL      C10     C8      C11    .
 BCL      H8      C8      .      .
 BCL      H93     C9      .      .
 BCL      H92     C9      .      .
 BCL      H91     C9      .      .
 BCL      C11     C10     C12    .
 BCL      H101    C10     .      .
 BCL      H102    C10     .      .
 BCL      C12     C11     C13    .
 BCL      H111    C11     .      .
 BCL      H112    C11     .      .
 BCL      C13     C12     C15    .
 BCL      H121    C12     .      .
 BCL      H122    C12     .      .
 BCL      C14     C13     H143   .
 BCL      C15     C13     C16    .
 BCL      H13     C13     .      .
 BCL      H143    C14     .      .
 BCL      H142    C14     .      .
 BCL      H141    C14     .      .
 BCL      C16     C15     C17    .
 BCL      H151    C15     .      .
 BCL      H152    C15     .      .
 BCL      C17     C16     C18    .
 BCL      H161    C16     .      .
 BCL      H162    C16     .      .
 BCL      C18     C17     C19    .
 BCL      H171    C17     .      .
 BCL      H172    C17     .      .
 BCL      C19     C18     H193   .
 BCL      C20     C18     H203   .
 BCL      H18     C18     .      .
 BCL      H193    C19     .      .
 BCL      H192    C19     .      .
 BCL      H191    C19     .      .
 BCL      H203    C20     .      .
 BCL      H202    C20     .      .
 BCL      H201    C20     .      END
 BCL      C1B     CHB     .      ADD
 BCL      C1C     CHC     .      ADD
 BCL      C1D     CHD     .      ADD
 BCL      C4D     CHA     .      ADD
 BCL      C2A     C3A     .      ADD
 BCL      C2B     C3B     .      ADD
 BCL      C2C     C3C     .      ADD
 BCL      C2D     C3D     .      ADD
 BCL      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
 BCL     MG      NA          metal     2.170    0.024
 BCL     MG      NB          metal     2.066    0.022
 BCL     MG      NC          metal     2.136    0.026
 BCL     MG      ND          metal     2.034    0.024
 BCL     NA      C1A         deloc     1.386    0.024
 BCL     NA      C4A         deloc     1.388    0.019
 BCL     NB      C1B         deloc     1.393    0.016
 BCL     NB      C4B         deloc     1.366    0.020
 BCL     NC      C1C         deloc     1.368    0.022
 BCL     NC      C4C         deloc     1.378    0.018
 BCL     ND      C1D         deloc     1.399    0.023
 BCL     ND      C4D         deloc     1.367    0.019
 BCL     CHA     C1A         deloc     1.368    0.020
 BCL     CHA     C4D         deloc     1.402    0.026
 BCL     CHA     CBD         single    1.533    0.023
 BCL     CHB     C1B         deloc     1.406    0.028
 BCL     CHB     C4A         deloc     1.383    0.021
 BCL     CHC     C1C         deloc     1.405    0.023
 BCL     CHC     C4B         deloc     1.405    0.022
 BCL     CHD     C1D         deloc     1.427    0.022
 BCL     CHD     C4C         deloc     1.380    0.018
 BCL     C3A     CMA         single    1.527    0.024
 BCL     C2B     CMB         single    1.518    0.029
 BCL     C2C     CMC         single    1.521    0.028
 BCL     C2D     CMD         single    1.511    0.029
 BCL     C1A     C2A         single    1.499    0.031
 BCL     C1B     C2B         deloc     1.407    0.022
 BCL     C1C     C2C         single    1.485    0.021
 BCL     C1D     C2D         deloc     1.418    0.026
 BCL     C3A     C2A         single    1.538    0.026
 BCL     C3A     C4A         single    1.497    0.025
 BCL     C3B     C2B         deloc     1.394    0.027
 BCL     C3B     C4B         deloc     1.449    0.026
 BCL     C3C     C2C         single    1.535    0.027
 BCL     C3C     C4C         single    1.509    0.025
 BCL     C3D     C2D         deloc     1.396    0.027
 BCL     C3D     C4D         deloc     1.395    0.022
 BCL     CAB     C3B         deloc     1.446    0.026
 BCL     CAB     OBB         double    1.244    0.025
 BCL     CAB     CBB         single    1.510    0.023
 BCL     CAC     C3C         single    1.551    0.030
 BCL     CAC     CBC         single    1.513    0.028
 BCL     CAD     C3D         deloc     1.419    0.022
 BCL     CAD     OBD         double    1.250    0.028
 BCL     CAD     CBD         single    1.555    0.026
 BCL     CGD     CBD         single    1.470    0.022
 BCL     CGD     O1D         double    1.216    0.024
 BCL     CGD     O2D         deloc     1.324    0.021
 BCL     O2D     CED         single    1.454    0.027
 BCL     CAA     C2A         single    1.538    0.028
 BCL     CAA     CBA         single    1.535    0.036
 BCL     CGA     O1A         double    1.181    0.046
 BCL     CGA     CBA         single    1.492    0.025
 BCL     CGA     O2A         deloc     1.313    0.045
 BCL     O2A     C1          single    1.461    0.031
 BCL     C1      C2          single    1.521    0.033
 BCL     C2      C3          double    1.311    0.034
 BCL     C3      C4          single    1.525    0.033
 BCL     C3      C5          single    1.531    0.031
 BCL     C5      C6          single    1.526    0.036
 BCL     C6      C7          single    1.528    0.026
 BCL     C7      C8          single    1.529    0.029
 BCL     C8      C9          single    1.543    0.033
 BCL     C8      C10         single    1.537    0.028
 BCL     C10     C11         single    1.518    0.037
 BCL     C11     C12         single    1.531    0.032
 BCL     C12     C13         single    1.537    0.027
 BCL     C13     C14         single    1.528    0.033
 BCL     C13     C15         single    1.538    0.038
 BCL     C15     C16         single    1.523    0.053
 BCL     C16     C17         single    1.537    0.036
 BCL     C17     C18         single    1.518    0.039
 BCL     C18     C19         single    1.540    0.029
 BCL     C18     C20         single    1.535    0.026
 BCL     HED3    CED         single    1.090    0.020
 BCL     HED2    CED         single    1.090    0.020
 BCL     HED1    CED         single    1.090    0.020
 BCL     HBD     CBD         single    1.090    0.020
 BCL     HMD3    CMD         single    1.090    0.020
 BCL     HMD2    CMD         single    1.090    0.020
 BCL     HMD1    CMD         single    1.090    0.020
 BCL     HHD     CHD         single    1.090    0.020
 BCL     H3C     C3C         single    1.090    0.020
 BCL     HAC1    CAC         single    1.090    0.020
 BCL     HAC2    CAC         single    1.090    0.020
 BCL     HBC3    CBC         single    1.090    0.020
 BCL     HBC2    CBC         single    1.090    0.020
 BCL     HBC1    CBC         single    1.090    0.020
 BCL     H2C     C2C         single    1.090    0.020
 BCL     HMC3    CMC         single    1.090    0.020
 BCL     HMC2    CMC         single    1.090    0.020
 BCL     HMC1    CMC         single    1.090    0.020
 BCL     HHC     CHC         single    1.090    0.020
 BCL     HBB3    CBB         single    1.090    0.020
 BCL     HBB2    CBB         single    1.090    0.020
 BCL     HBB1    CBB         single    1.090    0.020
 BCL     HMB3    CMB         single    1.090    0.020
 BCL     HMB2    CMB         single    1.090    0.020
 BCL     HMB1    CMB         single    1.090    0.020
 BCL     HHB     CHB         single    1.090    0.020
 BCL     H3A     C3A         single    1.090    0.020
 BCL     HMA3    CMA         single    1.090    0.020
 BCL     HMA2    CMA         single    1.090    0.020
 BCL     HMA1    CMA         single    1.090    0.020
 BCL     H2A     C2A         single    1.090    0.020
 BCL     HAA1    CAA         single    1.090    0.020
 BCL     HAA2    CAA         single    1.090    0.020
 BCL     HBA1    CBA         single    1.090    0.020
 BCL     HBA2    CBA         single    1.090    0.020
 BCL     H11     C1          single    1.090    0.020
 BCL     H12     C1          single    1.090    0.020
 BCL     H2      C2          single    1.090    0.020
 BCL     H43     C4          single    1.090    0.020
 BCL     H42     C4          single    1.090    0.020
 BCL     H41     C4          single    1.090    0.020
 BCL     H51     C5          single    1.090    0.020
 BCL     H52     C5          single    1.090    0.020
 BCL     H61     C6          single    1.090    0.020
 BCL     H62     C6          single    1.090    0.020
 BCL     H71     C7          single    1.090    0.020
 BCL     H72     C7          single    1.090    0.020
 BCL     H8      C8          single    1.090    0.020
 BCL     H93     C9          single    1.090    0.020
 BCL     H92     C9          single    1.090    0.020
 BCL     H91     C9          single    1.090    0.020
 BCL     H101    C10         single    1.090    0.020
 BCL     H102    C10         single    1.090    0.020
 BCL     H111    C11         single    1.090    0.020
 BCL     H112    C11         single    1.090    0.020
 BCL     H121    C12         single    1.090    0.020
 BCL     H122    C12         single    1.090    0.020
 BCL     H13     C13         single    1.090    0.020
 BCL     H143    C14         single    1.090    0.020
 BCL     H142    C14         single    1.090    0.020
 BCL     H141    C14         single    1.090    0.020
 BCL     H151    C15         single    1.090    0.020
 BCL     H152    C15         single    1.090    0.020
 BCL     H161    C16         single    1.090    0.020
 BCL     H162    C16         single    1.090    0.020
 BCL     H171    C17         single    1.090    0.020
 BCL     H172    C17         single    1.090    0.020
 BCL     H18     C18         single    1.090    0.020
 BCL     H203    C20         single    1.090    0.020
 BCL     H202    C20         single    1.090    0.020
 BCL     H201    C20         single    1.090    0.020
 BCL     H193    C19         single    1.090    0.020
 BCL     H192    C19         single    1.090    0.020
 BCL     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
 BCL     NB      MG      NC         89.421    1.187
 BCL     NC      MG      ND         85.238    0.998
 BCL     ND      MG      NA         88.022    1.289
 BCL     NA      MG      NB         89.857    1.237
 BCL     NB      MG      ND        157.699    2.513
 BCL     NA      MG      NC        160.516    2.841
 BCL     MG      NB      C1B       125.099    2.472
 BCL     MG      NB      C4B       126.393    2.240
 BCL     MG      NC      C1C       124.374    2.138
 BCL     MG      NC      C4C       127.763    1.924
 BCL     MG      ND      C1D       132.070    1.259
 BCL     MG      ND      C4D       122.672    2.055
 BCL     MG      NA      C1A       128.387    1.598
 BCL     MG      NA      C4A       122.581    1.320
 BCL     C1B     NB      C4B       106.334    2.305
 BCL     C1C     NC      C4C       107.575    2.000
 BCL     C1D     ND      C4D       103.855    1.435
 BCL     C1A     NA      C4A       108.281    1.585
 BCL     NB      C1B     C2B       110.226    2.353
 BCL     NB      C4B     C3B       110.167    1.570
 BCL     NC      C1C     C2C       113.015    2.161
 BCL     NC      C4C     C3C       111.443    2.046
 BCL     ND      C1D     C2D       111.341    1.473
 BCL     ND      C4D     C3D       112.354    1.939
 BCL     NA      C1A     C2A       111.654    1.350
 BCL     NA      C4A     C3A       111.312    1.557
 BCL     C1B     C2B     C3B       107.531    2.057
 BCL     C2B     C3B     C4B       105.631    1.798
 BCL     C1C     C2C     C3C       102.185    1.726
 BCL     C2C     C3C     C4C       102.692    2.171
 BCL     C1D     C2D     C3D       105.179    1.760
 BCL     C2D     C3D     C4D       107.129    2.315
 BCL     C1A     C2A     C3A       102.787    1.578
 BCL     C2A     C3A     C4A       103.112    1.487
 BCL     NB      C1B     CHB       122.924    2.235
 BCL     NB      C4B     CHC       122.043    1.744
 BCL     NC      C1C     CHC       122.476    2.134
 BCL     NC      C4C     CHD       123.877    1.801
 BCL     ND      C1D     CHD       119.659    1.866
 BCL     ND      C4D     CHA       131.010    1.782
 BCL     NA      C1A     CHA       119.857    2.376
 BCL     NA      C4A     CHB       123.750    1.774
 BCL     C4B     CHC     C1C       131.304    2.545
 BCL     C4C     CHD     C1D       128.341    2.006
 BCL     C4D     CHA     C1A       127.585    1.995
 BCL     C4A     CHB     C1B       131.496    2.737
 BCL     CHB     C1B     C2B       126.680    1.952
 BCL     CHB     C4A     C3A       124.899    2.086
 BCL     CHC     C4B     C3B       127.675    1.764
 BCL     CHC     C1C     C2C       124.154    2.158
 BCL     CHD     C4C     C3C       124.438    2.648
 BCL     CHD     C1D     C2D       128.909    2.314
 BCL     CHA     C4D     C3D       116.567    1.915
 BCL     CHA     C1A     C2A       128.495    2.095
 BCL     C3B     C2B     CMB       128.534    1.935
 BCL     C1B     C2B     CMB       123.797    2.596
 BCL     C2B     C3B     CAB       128.208    3.710
 BCL     C4B     C3B     CAB       125.760    3.673
 BCL     C3C     C2C     CMC       113.796    3.040
 BCL     C1C     C2C     CMC       113.112    2.933
 BCL     C2C     C3C     CAC       113.573    3.195
 BCL     C4C     C3C     CAC       113.639    3.291
 BCL     C1D     C2D     CMD       125.574    1.828
 BCL     C3D     C2D     CMD       129.131    2.145
 BCL     C2D     C3D     CAD       145.865    2.310
 BCL     C4D     C3D     CAD       106.783    1.561
 BCL     C4D     CHA     CBD       103.973    1.963
 BCL     C1A     CHA     CBD       128.227    1.821
 BCL     C1A     C2A     CAA       112.877    3.502
 BCL     C3A     C2A     CAA       112.996    2.198
 BCL     C2A     C3A     CMA       112.020    2.219
 BCL     C4A     C3A     CMA       111.357    2.908
 BCL     CBB     CAB     C3B       120.431    2.406
 BCL     OBB     CAB     C3B       122.700    2.784
 BCL     OBB     CAB     CBB       116.787    2.391
 BCL     C3C     CAC     CBC       112.963    2.763
 BCL     C3D     CAD     CBD       108.151    1.718
 BCL     CHA     CBD     CGD       115.341    3.068
 BCL     CHA     CBD     CAD       103.967    1.913
 BCL     CAD     CBD     CGD       110.752    2.700
 BCL     C2A     CAA     CBA       113.778    3.869
 BCL     CAA     CBA     CGA       113.960    3.883
 BCL     CGD     O2D     CED       117.208    3.254
 BCL     C3D     CAD     OBD       130.608    2.001
 BCL     OBD     CAD     CBD       121.083    1.607
 BCL     O1D     CGD     O2D       121.140    2.843
 BCL     O1D     CGD     CBD       125.256    3.130
 BCL     CBD     CGD     O2D       113.471    2.645
 BCL     CBA     CGA     O1A       125.499    3.249
 BCL     CGA     O2A     C1        116.115    4.272
 BCL     O1A     CGA     O2A       121.023    5.294
 BCL     CBA     CGA     O2A       113.434    4.742
 BCL     O2A     C1      C2        105.491    2.362
 BCL     C1      C2      C3        123.376    4.409
 BCL     C2      C3      C4        124.964    2.798
 BCL     C2      C3      C5        120.746    3.084
 BCL     C5      C3      C4        114.057    3.271
 BCL     C3      C5      C6        115.946    2.789
 BCL     C5      C6      C7        112.014    3.002
 BCL     C6      C7      C8        114.599    4.967
 BCL     C7      C8      C9        110.548    3.283
 BCL     C7      C8      C10       110.336    3.428
 BCL     C10     C8      C9        109.987    3.687
 BCL     C8      C10     C11       114.197    6.755
 BCL     C10     C11     C12       112.441    3.563
 BCL     C11     C12     C13       113.708    4.033
 BCL     C12     C13     C14       112.785    2.925
 BCL     C12     C13     C15       107.673    6.332
 BCL     C15     C13     C14       108.894    3.641
 BCL     C13     C15     C16       116.705    6.695
 BCL     C15     C16     C17       114.927    7.262
 BCL     C16     C17     C18       113.159    5.527
 BCL     C17     C18     C19       104.868    4.900
 BCL     C17     C18     C20       114.400    4.557
 BCL     C20     C18     C19       110.234    4.281
 BCL     O2D     CED     HED3      109.470    3.000
 BCL     O2D     CED     HED2      109.470    3.000
 BCL     O2D     CED     HED1      109.470    3.000
 BCL     HED3    CED     HED2      109.470    3.000
 BCL     HED3    CED     HED1      109.470    3.000
 BCL     HED2    CED     HED1      109.470    3.000
 BCL     CGD     CBD     HBD       108.810    3.000
 BCL     HBD     CBD     CHA       109.470    3.000
 BCL     HBD     CBD     CAD       108.810    3.000
 BCL     C2D     CMD     HMD3      109.470    3.000
 BCL     C2D     CMD     HMD2      109.470    3.000
 BCL     C2D     CMD     HMD1      109.470    3.000
 BCL     HMD3    CMD     HMD2      109.470    3.000
 BCL     HMD3    CMD     HMD1      109.470    3.000
 BCL     HMD2    CMD     HMD1      109.470    3.000
 BCL     C1D     CHD     HHD       120.000    3.000
 BCL     HHD     CHD     C4C       120.000    3.000
 BCL     C4C     C3C     H3C       108.810    3.000
 BCL     H3C     C3C     CAC       108.340    3.000
 BCL     H3C     C3C     C2C       108.340    3.000
 BCL     C3C     CAC     HAC1      109.470    3.000
 BCL     C3C     CAC     HAC2      109.470    3.000
 BCL     HAC1    CAC     HAC2      107.900    3.000
 BCL     HAC1    CAC     CBC       109.470    3.000
 BCL     HAC2    CAC     CBC       109.470    3.000
 BCL     CAC     CBC     HBC3      109.470    3.000
 BCL     CAC     CBC     HBC2      109.470    3.000
 BCL     CAC     CBC     HBC1      109.470    3.000
 BCL     HBC3    CBC     HBC2      109.470    3.000
 BCL     HBC3    CBC     HBC1      109.470    3.000
 BCL     HBC2    CBC     HBC1      109.470    3.000
 BCL     C3C     C2C     H2C       108.340    3.000
 BCL     H2C     C2C     CMC       108.340    3.000
 BCL     H2C     C2C     C1C       108.810    3.000
 BCL     C2C     CMC     HMC3      109.470    3.000
 BCL     C2C     CMC     HMC2      109.470    3.000
 BCL     C2C     CMC     HMC1      109.470    3.000
 BCL     HMC3    CMC     HMC2      109.470    3.000
 BCL     HMC3    CMC     HMC1      109.470    3.000
 BCL     HMC2    CMC     HMC1      109.470    3.000
 BCL     C1C     CHC     HHC       120.000    3.000
 BCL     HHC     CHC     C4B       120.000    3.000
 BCL     CAB     CBB     HBB3      109.470    3.000
 BCL     CAB     CBB     HBB2      109.470    3.000
 BCL     CAB     CBB     HBB1      109.470    3.000
 BCL     HBB3    CBB     HBB2      109.470    3.000
 BCL     HBB3    CBB     HBB1      109.470    3.000
 BCL     HBB2    CBB     HBB1      109.470    3.000
 BCL     C2B     CMB     HMB3      109.470    3.000
 BCL     C2B     CMB     HMB2      109.470    3.000
 BCL     C2B     CMB     HMB1      109.470    3.000
 BCL     HMB3    CMB     HMB2      109.470    3.000
 BCL     HMB3    CMB     HMB1      109.470    3.000
 BCL     HMB2    CMB     HMB1      109.470    3.000
 BCL     C1B     CHB     HHB       120.000    3.000
 BCL     HHB     CHB     C4A       120.000    3.000
 BCL     C4A     C3A     H3A       109.470    3.000
 BCL     H3A     C3A     CMA       108.340    3.000
 BCL     H3A     C3A     C2A       108.340    3.000
 BCL     C3A     CMA     HMA3      109.470    3.000
 BCL     C3A     CMA     HMA2      109.470    3.000
 BCL     C3A     CMA     HMA1      109.470    3.000
 BCL     HMA3    CMA     HMA2      109.470    3.000
 BCL     HMA3    CMA     HMA1      109.470    3.000
 BCL     HMA2    CMA     HMA1      109.470    3.000
 BCL     C1A     C2A     H2A       109.470    3.000
 BCL     H2A     C2A     CAA       108.340    3.000
 BCL     H2A     C2A     C3A       108.340    3.000
 BCL     C2A     CAA     HAA1      109.470    3.000
 BCL     C2A     CAA     HAA2      109.470    3.000
 BCL     HAA1    CAA     HAA2      107.900    3.000
 BCL     HAA1    CAA     CBA       109.470    3.000
 BCL     HAA2    CAA     CBA       109.470    3.000
 BCL     CAA     CBA     HBA1      109.470    3.000
 BCL     CAA     CBA     HBA2      109.470    3.000
 BCL     HBA1    CBA     HBA2      107.900    3.000
 BCL     HBA1    CBA     CGA       109.470    3.000
 BCL     HBA2    CBA     CGA       109.470    3.000
 BCL     O2A     C1      H11       109.470    3.000
 BCL     O2A     C1      H12       109.470    3.000
 BCL     H11     C1      H12       107.900    3.000
 BCL     H11     C1      C2        109.470    3.000
 BCL     H12     C1      C2        109.470    3.000
 BCL     C1      C2      H2        120.000    3.000
 BCL     H2      C2      C3        120.000    3.000
 BCL     C3      C4      H43       109.470    3.000
 BCL     C3      C4      H42       109.470    3.000
 BCL     C3      C4      H41       109.470    3.000
 BCL     H43     C4      H42       109.470    3.000
 BCL     H43     C4      H41       109.470    3.000
 BCL     H42     C4      H41       109.470    3.000
 BCL     C3      C5      H51       109.470    3.000
 BCL     C3      C5      H52       109.470    3.000
 BCL     H51     C5      H52       107.900    3.000
 BCL     H51     C5      C6        109.470    3.000
 BCL     H52     C5      C6        109.470    3.000
 BCL     C5      C6      H61       109.470    3.000
 BCL     C5      C6      H62       109.470    3.000
 BCL     H61     C6      H62       107.900    3.000
 BCL     H61     C6      C7        109.470    3.000
 BCL     H62     C6      C7        109.470    3.000
 BCL     C6      C7      H71       109.470    3.000
 BCL     C6      C7      H72       109.470    3.000
 BCL     H71     C7      H72       107.900    3.000
 BCL     H71     C7      C8        109.470    3.000
 BCL     H72     C7      C8        109.470    3.000
 BCL     C7      C8      H8        108.340    3.000
 BCL     H8      C8      C9        108.340    3.000
 BCL     H8      C8      C10       108.340    3.000
 BCL     C8      C9      H93       109.470    3.000
 BCL     C8      C9      H92       109.470    3.000
 BCL     C8      C9      H91       109.470    3.000
 BCL     H93     C9      H92       109.470    3.000
 BCL     H93     C9      H91       109.470    3.000
 BCL     H92     C9      H91       109.470    3.000
 BCL     C8      C10     H101      109.470    3.000
 BCL     C8      C10     H102      109.470    3.000
 BCL     H101    C10     H102      107.900    3.000
 BCL     H101    C10     C11       109.470    3.000
 BCL     H102    C10     C11       109.470    3.000
 BCL     C10     C11     H111      109.470    3.000
 BCL     C10     C11     H112      109.470    3.000
 BCL     H111    C11     H112      107.900    3.000
 BCL     H111    C11     C12       109.470    3.000
 BCL     H112    C11     C12       109.470    3.000
 BCL     C11     C12     H121      109.470    3.000
 BCL     C11     C12     H122      109.470    3.000
 BCL     H121    C12     H122      107.900    3.000
 BCL     H121    C12     C13       109.470    3.000
 BCL     H122    C12     C13       109.470    3.000
 BCL     C12     C13     H13       108.340    3.000
 BCL     H13     C13     C14       108.340    3.000
 BCL     H13     C13     C15       108.340    3.000
 BCL     C13     C14     H143      109.470    3.000
 BCL     C13     C14     H142      109.470    3.000
 BCL     C13     C14     H141      109.470    3.000
 BCL     H143    C14     H142      109.470    3.000
 BCL     H143    C14     H141      109.470    3.000
 BCL     H142    C14     H141      109.470    3.000
 BCL     C13     C15     H151      109.470    3.000
 BCL     C13     C15     H152      109.470    3.000
 BCL     H151    C15     H152      107.900    3.000
 BCL     H151    C15     C16       109.470    3.000
 BCL     H152    C15     C16       109.470    3.000
 BCL     C15     C16     H161      109.470    3.000
 BCL     C15     C16     H162      109.470    3.000
 BCL     H161    C16     H162      107.900    3.000
 BCL     H161    C16     C17       109.470    3.000
 BCL     H162    C16     C17       109.470    3.000
 BCL     C16     C17     H171      109.470    3.000
 BCL     C16     C17     H172      109.470    3.000
 BCL     H171    C17     H172      107.900    3.000
 BCL     H171    C17     C18       109.470    3.000
 BCL     H172    C17     C18       109.470    3.000
 BCL     C17     C18     H18       108.340    3.000
 BCL     H18     C18     C20       108.340    3.000
 BCL     H18     C18     C19       108.340    3.000
 BCL     C18     C20     H203      109.470    3.000
 BCL     C18     C20     H202      109.470    3.000
 BCL     C18     C20     H201      109.470    3.000
 BCL     H203    C20     H202      109.470    3.000
 BCL     H203    C20     H201      109.470    3.000
 BCL     H202    C20     H201      109.470    3.000
 BCL     C18     C19     H193      109.470    3.000
 BCL     C18     C19     H192      109.470    3.000
 BCL     C18     C19     H191      109.470    3.000
 BCL     H193    C19     H192      109.470    3.000
 BCL     H193    C19     H191      109.470    3.000
 BCL     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
 BCL     tor_0001    C2B     C3B     CAB     OBB        -5.000   18.000    2
 BCL     tor_0002    C2C     C3C     CAC     CBC        60.000   17.000    3
 BCL     tor_0003    CHA     CBD     CGD     O2D        60.000   20.000    2
 BCL     tor_0004    CBD     CGD     O2D     CED       180.000    5.000    1
 BCL     tor_0005    C1A     C2A     CAA     CBA        60.000   10.000    3
 BCL     tor_0006    C2A     CAA     CBA     CGA        60.000   16.000    3
 BCL     tor_0007    CAA     CBA     CGA     O2A        30.000   21.000    6
 BCL     tor_0008    CBA     CGA     O2A     C1        180.000    6.000    1
 BCL     tor_0009    CGA     O2A     C1      C2        180.000  180.000    1
 BCL     tor_0010    O2A     C1      C2      C3         30.000   25.000    6
 BCL     tor_0011    C1      C2      C3      C5        180.000    8.000    1
 BCL     tor_0012    C2      C3      C5      C6         30.000   25.000    6
 BCL     tor_0013    C3      C5      C6      C7         60.000    9.000    3
 BCL     tor_0014    C5      C6      C7      C8         60.000   15.000    3
 BCL     tor_0015    C6      C7      C8      C10        60.000   15.000    3
 BCL     tor_0016    C7      C8      C10     C11        60.000   15.000    3
 BCL     tor_0017    C8      C10     C11     C12        60.000   15.000    3
 BCL     tor_0018    C10     C11     C12     C13        60.000   15.000    3
 BCL     tor_0019    C11     C12     C13     C15        60.000   15.000    3
 BCL     tor_0020    C12     C13     C15     C16        60.000   15.000    3
 BCL     tor_0021    C13     C15     C16     C17        60.000   15.000    3
 BCL     tor_0022    C15     C16     C17     C18        60.000   15.000    3
 BCL     tor_0023    C16     C17     C18     C20        60.000   15.000    3
 BCL     tor_0024    CGD     O2D     CED     HED1       60.000   20.000    1
 BCL     tor_0025    C3D     C2D     CMD     HMD1       60.000   20.000    1
 BCL     tor_0026    C3C     CAC     CBC     HBC1       60.000   20.000    1
 BCL     tor_0027    C3C     C2C     CMC     HMC1       60.000   20.000    1
 BCL     tor_0028    C3B     CAB     CBB     HBB1       60.000   20.000    1
 BCL     tor_0029    C1B     C2B     CMB     HMB1       60.000   20.000    1
 BCL     tor_0030    C4A     C3A     CMA     HMA1       60.000   20.000    1
 BCL     tor_0031    C2      C3      C4      H41        60.000   20.000    1
 BCL     tor_0032    C7      C8      C9      H91        60.000   20.000    1
 BCL     tor_0033    C12     C13     C14     H141       60.000   20.000    1
 BCL     tor_0034    C17     C18     C19     H191       60.000   20.000    1
 BCL     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
 BCL     chir_0001    C2A     C1A     CAA     C3A     negativ
 BCL     chir_0002    C3A     CMA     C2A     C4A     negativ
 BCL     chir_0003    CBD     CGD     CAD     CHA     negativ
 BCL     chir_0004    C2C     C1C     C3C     CMC     negativ
 BCL     chir_0005    C3C     CAC     C4C     C2C     negativ
 BCL     chir_0006    C8      C9      C7      C10     negativ
 BCL     chir_0007    C13     C14     C12     C15     negativ
 BCL     chir_0008    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
 BCL     plan_0001    CGA        0.030
 BCL     plan_0001    CBA        0.030
 BCL     plan_0001    O1A        0.030
 BCL     plan_0001    O2A        0.030
 BCL     plan_0001    C1         0.030
 BCL     plan_0002    C1         0.015
 BCL     plan_0002    C2         0.015
 BCL     plan_0002    C3         0.015
 BCL     plan_0002    C4         0.015
 BCL     plan_0002    C5         0.015
 BCL     plan_0003    CHA        0.032
 BCL     plan_0003    C1A        0.032
 BCL     plan_0003    NA         0.032
 BCL     plan_0003    C4A        0.032
 BCL     plan_0003    CHB        0.032
 BCL     plan_0004    CHB        0.030
 BCL     plan_0004    C1B        0.030
 BCL     plan_0004    C2B        0.030
 BCL     plan_0004    C3B        0.030
 BCL     plan_0004    C4B        0.030
 BCL     plan_0004    NB         0.030
 BCL     plan_0004    CHC        0.030
 BCL     plan_0005    CHC        0.031
 BCL     plan_0005    C1C        0.031
 BCL     plan_0005    NC         0.031
 BCL     plan_0005    C4C        0.031
 BCL     plan_0005    CHD        0.031
 BCL     plan_0006    CHD        0.022
 BCL     plan_0006    C1D        0.022
 BCL     plan_0006    C2D        0.022
 BCL     plan_0006    C3D        0.022
 BCL     plan_0006    C4D        0.022
 BCL     plan_0006    ND         0.022
 BCL     plan_0006    CHA        0.022
 BCL     plan_0007    C2B        0.011
 BCL     plan_0007    C1B        0.011
 BCL     plan_0007    CMB        0.011
 BCL     plan_0007    C3B        0.011
 BCL     plan_0008    C3B        0.016
 BCL     plan_0008    C2B        0.016
 BCL     plan_0008    CAB        0.016
 BCL     plan_0008    C4B        0.016
 BCL     plan_0009    C2D        0.010
 BCL     plan_0009    C1D        0.010
 BCL     plan_0009    CMD        0.010
 BCL     plan_0009    C3D        0.010
 BCL     plan_0010    CAD        0.005
 BCL     plan_0010    OBD        0.005
 BCL     plan_0010    CBD        0.005
 BCL     plan_0010    C3D        0.005
 BCL     plan_0011    CAB        0.009
 BCL     plan_0011    C3B        0.009
 BCL     plan_0011    OBB        0.009
 BCL     plan_0011    CBB        0.009
 BCL     plan_0012    CGD        0.008
 BCL     plan_0012    O1D        0.008
 BCL     plan_0012    O2D        0.008
 BCL     plan_0012    CBD        0.008
