File: LBV.cif

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# Created using JLigand 1.0.25
# and
# dictionary  5.33    ( 13/01/2012 )
# libcheck    5.2.0   ( 12/12/2011 )
# refmac      5.7.12  ( 23/01/2012 )
#
# Authors: Andrey Lebedev, Paul Young, Alexei Vagin, Garib Murshudov
# E-mail: andrey.lebedev@stfc.ac.uk
#

global_
_lib_name         mon_lib
_lib_version      5.33
_lib_update       13/01/2012

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
LBV      LBV '.                                   ' .                  84  43 .

data_comp_LBV

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
 LBV           O_D    O    O         0.000     -0.833    5.341    0.164
 LBV           C4D    C    CR5       0.000     -0.280    4.658   -0.772
 LBV           C3D    C    CR5       0.000      0.492    5.286   -1.857
 LBV           CAD    C    C1        0.000      0.920    6.713   -1.852
 LBV           HAD1   H    H         0.000      0.545    7.348   -1.067
 LBV           CBD    C    C2        0.000      1.663    7.267   -2.794
 LBV           HBD2   H    H         0.000      1.914    8.311   -2.722
 LBV           HBD1   H    H         0.000      2.045    6.691   -3.614
 LBV           C2D    C    CR5       0.000      0.858    4.129   -2.715
 LBV           CMD    C    CH3       0.000      1.692    4.084   -3.972
 LBV           HMD3   H    H         0.000      2.163    3.138   -4.046
 LBV           HMD2   H    H         0.000      1.076    4.245   -4.818
 LBV           HMD1   H    H         0.000      2.447    4.821   -3.934
 LBV           N_D    N    NR15      0.000     -0.531    3.360   -0.974
 LBV           HAG    H    H         0.000     -1.103    2.754   -0.353
 LBV           C1D    C    CR5       0.000      0.138    2.963   -2.087
 LBV           CHD    C    CH2       0.000      0.146    1.550   -2.637
 LBV           HHD1   H    H         0.000     -0.886    1.220   -2.773
 LBV           HHD    H    H         0.000      0.623    1.535   -3.616
 LBV           C4C    C    CR5       0.000      0.845    0.594   -1.690
 LBV           C3C    C    CR5       0.000      1.960   -0.318   -2.072
 LBV           CMC    C    CH3       0.000      2.559   -0.473   -3.448
 LBV           HMC3   H    H         0.000      2.074   -1.264   -3.958
 LBV           HMC2   H    H         0.000      3.589   -0.700   -3.355
 LBV           HMC1   H    H         0.000      2.449    0.425   -3.996
 LBV           C2C    C    CR5       0.000      2.250   -1.070   -0.945
 LBV           CAC    C    CH2       0.000      3.329   -2.125   -0.801
 LBV           HAC1   H    H         0.000      4.301   -1.673   -1.019
 LBV           HAC2   H    H         0.000      3.359   -2.494    0.225
 LBV           CBC    C    CH2       0.000      3.099   -3.300   -1.752
 LBV           HBC1   H    H         0.000      3.095   -2.955   -2.787
 LBV           HBC2   H    H         0.000      2.122   -3.748   -1.545
 LBV           CGC    C    C         0.000      4.178   -4.352   -1.591
 LBV           O2C    O    O         0.000      4.133   -5.370   -2.263
 LBV           O1C    O    OH1       0.000      5.186   -4.201   -0.732
 LBV           HO1C   H    H         0.000      4.858   -4.281    0.176
 LBV           N_C    N    NR15      0.000      0.545    0.382   -0.394
 LBV           HAF    H    H         0.000     -0.185    0.892    0.142
 LBV           C1C    C    CR5       0.000      1.306   -0.607    0.113
 LBV           CHC    C    CH2       0.000      1.336   -1.023    1.566
 LBV           HHC1   H    H         0.000      2.209   -1.649    1.745
 LBV           HHC    H    H         0.000      1.459   -0.125    2.176
 LBV           C4B    C    CR5       0.000      0.106   -1.764    2.050
 LBV           C3B    C    CR5       0.000     -0.373   -1.729    3.461
 LBV           C2B    C    CR5       0.000     -1.457   -2.587    3.514
 LBV           CMB    C    CH3       0.000     -2.331   -2.911    4.702
 LBV           HMB3   H    H         0.000     -3.330   -2.635    4.486
 LBV           HMB2   H    H         0.000     -2.001   -2.389    5.560
 LBV           HMB1   H    H         0.000     -2.290   -3.953    4.890
 LBV           CAB    C    CH2       0.000      0.236   -0.948    4.609
 LBV           HAB1   H    H         0.000      0.289    0.106    4.328
 LBV           HAB2   H    H         0.000     -0.394   -1.014    5.497
 LBV           CBB    C    CH2       0.000      1.645   -1.442    4.938
 LBV           HBB1   H    H         0.000      2.116   -0.738    5.629
 LBV           HBB2   H    H         0.000      2.254   -1.467    4.034
 LBV           CGB    C    C         0.000      1.636   -2.820    5.568
 LBV           O2B    O    OH1       0.000      2.787   -3.461    5.765
 LBV           HO2B   H    H         0.000      2.625   -4.323    6.174
 LBV           O1B    O    O         0.000      0.595   -3.362    5.911
 LBV           N_B    N    NR15      0.000     -0.668   -2.624    1.349
 LBV           HAE    H    H         0.000     -0.549   -2.846    0.340
 LBV           C1B    C    CR5       0.000     -1.589   -3.187    2.160
 LBV           CHB    C    CH2       0.000     -2.746   -4.091    1.796
 LBV           HHB1   H    H         0.000     -2.516   -5.116    2.092
 LBV           HHB    H    H         0.000     -3.604   -3.783    2.403
 LBV           C4A    C    CH1       0.000     -3.167   -4.045    0.330
 LBV           N_A    N    NH1       0.000     -4.043   -3.065   -0.296
 LBV           HAD    H    H         0.000     -4.106   -2.100    0.009
 LBV           C1A    C    C         0.000     -4.731   -3.592   -1.322
 LBV           O_A    O    O         0.000     -5.530   -2.994   -2.028
 LBV           C3A    C    C         0.000     -3.227   -5.251   -0.575
 LBV           C2A    C    CH1       0.000     -4.402   -5.065   -1.497
 LBV           H2A    H    H         0.000     -5.246   -5.681   -1.144
 LBV           CMA    C    CH3       0.000     -4.094   -5.420   -2.954
 LBV           HMA3   H    H         0.000     -3.958   -6.471   -3.043
 LBV           HMA2   H    H         0.000     -3.211   -4.919   -3.263
 LBV           HMA1   H    H         0.000     -4.902   -5.122   -3.574
 LBV           CAA    C    C1        0.000     -2.381   -6.304   -0.617
 LBV           HAA1   H    H         0.000     -2.560   -7.088   -1.337
 LBV           CBA    C    CH3       0.000     -1.196   -6.453    0.314
 LBV           HBA3   H    H         0.000     -1.523   -6.785    1.267
 LBV           HBA2   H    H         0.000     -0.702   -5.518    0.414
 LBV           HBA1   H    H         0.000     -0.522   -7.165   -0.088
 LBV           H4A    H    H         0.000     -4.086   -4.438    0.791

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
 LBV      O_D    C4D       double      1.285    0.020
 LBV      C4D    C3D       single      1.490    0.020
 LBV      C4D    N_D       single      1.340    0.020
 LBV      C3D    CAD       single      1.483    0.020
 LBV      C3D    C2D       deloc       1.490    0.020
 LBV      CAD    HAD1      single      1.077    0.020
 LBV      CAD    CBD       double      1.320    0.020
 LBV      CBD    HBD2      single      1.077    0.020
 LBV      CBD    HBD1      single      1.077    0.020
 LBV      C2D    CMD       single      1.506    0.020
 LBV      C2D    C1D       double      1.490    0.020
 LBV      CMD    HMD3      single      1.059    0.020
 LBV      CMD    HMD2      single      1.059    0.020
 LBV      CMD    HMD1      single      1.059    0.020
 LBV      N_D    HAG       single      1.040    0.020
 LBV      N_D    C1D       single      1.340    0.020
 LBV      C1D    CHD       single      1.510    0.020
 LBV      CHD    HHD1      single      1.092    0.020
 LBV      CHD    HHD       single      1.092    0.020
 LBV      CHD    C4C       single      1.510    0.020
 LBV      C4C    C3C       deloc       1.490    0.020
 LBV      C4C    N_C       single      1.340    0.020
 LBV      C3C    CMC       single      1.506    0.020
 LBV      C3C    C2C       aromatic    1.390    0.020
 LBV      CMC    HMC3      single      1.059    0.020
 LBV      CMC    HMC2      single      1.059    0.020
 LBV      CMC    HMC1      single      1.059    0.020
 LBV      C2C    CAC       single      1.510    0.020
 LBV      C2C    C1C       double      1.490    0.020
 LBV      CAC    HAC1      single      1.092    0.020
 LBV      CAC    HAC2      single      1.092    0.020
 LBV      CAC    CBC       single      1.524    0.020
 LBV      CBC    HBC1      single      1.092    0.020
 LBV      CBC    HBC2      single      1.092    0.020
 LBV      CBC    CGC       single      1.510    0.020
 LBV      CGC    O2C       double      1.220    0.020
 LBV      CGC    O1C       single      1.330    0.020
 LBV      O1C    HO1C      single      0.967    0.020
 LBV      N_C    HAF       single      1.040    0.020
 LBV      N_C    C1C       single      1.340    0.020
 LBV      C1C    CHC       single      1.510    0.020
 LBV      CHC    HHC1      single      1.092    0.020
 LBV      CHC    HHC       single      1.092    0.020
 LBV      CHC    C4B       single      1.510    0.020
 LBV      C4B    C3B       deloc       1.490    0.020
 LBV      C4B    N_B       single      1.340    0.020
 LBV      C3B    C2B       aromatic    1.390    0.020
 LBV      C3B    CAB       single      1.510    0.020
 LBV      C2B    CMB       single      1.506    0.020
 LBV      C2B    C1B       double      1.490    0.020
 LBV      CMB    HMB3      single      1.059    0.020
 LBV      CMB    HMB2      single      1.059    0.020
 LBV      CMB    HMB1      single      1.059    0.020
 LBV      CAB    HAB1      single      1.092    0.020
 LBV      CAB    HAB2      single      1.092    0.020
 LBV      CAB    CBB       single      1.524    0.020
 LBV      CBB    HBB1      single      1.092    0.020
 LBV      CBB    HBB2      single      1.092    0.020
 LBV      CBB    CGB       single      1.510    0.020
 LBV      CGB    O2B       single      1.330    0.020
 LBV      CGB    O1B       double      1.220    0.020
 LBV      O2B    HO2B      single      0.967    0.020
 LBV      N_B    HAE       single      1.040    0.020
 LBV      N_B    C1B       single      1.340    0.020
 LBV      C1B    CHB       single      1.510    0.020
 LBV      CHB    HHB1      single      1.092    0.020
 LBV      CHB    HHB       single      1.092    0.020
 LBV      CHB    C4A       single      1.524    0.020
 LBV      C4A    N_A       single      1.450    0.020
 LBV      C4A    C3A       single      1.500    0.020
 LBV      C4A    H4A       single      1.099    0.020
 LBV      N_A    HAD       single      1.010    0.020
 LBV      N_A    C1A       single      1.330    0.020
 LBV      C1A    O_A       double      1.220    0.020
 LBV      C1A    C2A       single      1.500    0.020
 LBV      C3A    C2A       single      1.500    0.020
 LBV      C3A    CAA       double      1.340    0.020
 LBV      C2A    H2A       single      1.099    0.020
 LBV      C2A    CMA       single      1.524    0.020
 LBV      CMA    HMA3      single      1.059    0.020
 LBV      CMA    HMA2      single      1.059    0.020
 LBV      CMA    HMA1      single      1.059    0.020
 LBV      CAA    HAA1      single      1.077    0.020
 LBV      CAA    CBA       single      1.510    0.020
 LBV      CBA    HBA3      single      1.059    0.020
 LBV      CBA    HBA2      single      1.059    0.020
 LBV      CBA    HBA1      single      1.059    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
 LBV      O_D    C4D    C3D     108.000    3.000
 LBV      O_D    C4D    N_D     108.000    3.000
 LBV      C4D    C3D    CAD     117.000    3.000
 LBV      C4D    C3D    C2D     108.000    3.000
 LBV      C4D    N_D    HAG     126.000    3.000
 LBV      C4D    N_D    C1D     108.000    3.000
 LBV      C3D    C4D    N_D     108.000    3.000
 LBV      C3D    CAD    HAD1    120.000    3.000
 LBV      C3D    CAD    CBD     120.000    3.000
 LBV      C3D    C2D    CMD     126.000    3.000
 LBV      C3D    C2D    C1D     108.000    3.000
 LBV      CAD    C3D    C2D     117.000    3.000
 LBV      CAD    CBD    HBD2    120.000    3.000
 LBV      CAD    CBD    HBD1    120.000    3.000
 LBV      HAD1   CAD    CBD     120.000    3.000
 LBV      HBD2   CBD    HBD1    120.000    3.000
 LBV      C2D    CMD    HMD3    109.470    3.000
 LBV      C2D    CMD    HMD2    109.470    3.000
 LBV      C2D    CMD    HMD1    109.470    3.000
 LBV      C2D    C1D    N_D     108.000    3.000
 LBV      C2D    C1D    CHD     126.000    3.000
 LBV      CMD    C2D    C1D     126.000    3.000
 LBV      HMD3   CMD    HMD2    109.470    3.000
 LBV      HMD3   CMD    HMD1    109.470    3.000
 LBV      HMD2   CMD    HMD1    109.470    3.000
 LBV      N_D    C1D    CHD     126.000    3.000
 LBV      HAG    N_D    C1D     126.000    3.000
 LBV      C1D    CHD    HHD1    109.470    3.000
 LBV      C1D    CHD    HHD     109.470    3.000
 LBV      C1D    CHD    C4C     109.500    3.000
 LBV      CHD    C4C    C3C     126.000    3.000
 LBV      CHD    C4C    N_C     126.000    3.000
 LBV      HHD1   CHD    HHD     107.900    3.000
 LBV      HHD1   CHD    C4C     109.470    3.000
 LBV      HHD    CHD    C4C     109.470    3.000
 LBV      C4C    C3C    CMC     126.000    3.000
 LBV      C4C    C3C    C2C     108.000    3.000
 LBV      C4C    N_C    HAF     126.000    3.000
 LBV      C4C    N_C    C1C     108.000    3.000
 LBV      C3C    C4C    N_C     108.000    3.000
 LBV      C3C    CMC    HMC3    109.470    3.000
 LBV      C3C    CMC    HMC2    109.470    3.000
 LBV      C3C    CMC    HMC1    109.470    3.000
 LBV      C3C    C2C    CAC     126.000    3.000
 LBV      C3C    C2C    C1C     108.000    3.000
 LBV      CMC    C3C    C2C     126.000    3.000
 LBV      HMC3   CMC    HMC2    109.470    3.000
 LBV      HMC3   CMC    HMC1    109.470    3.000
 LBV      HMC2   CMC    HMC1    109.470    3.000
 LBV      C2C    CAC    HAC1    109.470    3.000
 LBV      C2C    CAC    HAC2    109.470    3.000
 LBV      C2C    CAC    CBC     109.470    3.000
 LBV      C2C    C1C    N_C     108.000    3.000
 LBV      C2C    C1C    CHC     126.000    3.000
 LBV      CAC    C2C    C1C     126.000    3.000
 LBV      CAC    CBC    HBC1    109.470    3.000
 LBV      CAC    CBC    HBC2    109.470    3.000
 LBV      CAC    CBC    CGC     109.470    3.000
 LBV      HAC1   CAC    HAC2    107.900    3.000
 LBV      HAC1   CAC    CBC     109.470    3.000
 LBV      HAC2   CAC    CBC     109.470    3.000
 LBV      CBC    CGC    O2C     120.500    3.000
 LBV      CBC    CGC    O1C     120.500    3.000
 LBV      HBC1   CBC    HBC2    107.900    3.000
 LBV      HBC1   CBC    CGC     109.470    3.000
 LBV      HBC2   CBC    CGC     109.470    3.000
 LBV      CGC    O1C    HO1C    109.470    3.000
 LBV      O2C    CGC    O1C     119.000    3.000
 LBV      N_C    C1C    CHC     126.000    3.000
 LBV      HAF    N_C    C1C     126.000    3.000
 LBV      C1C    CHC    HHC1    109.470    3.000
 LBV      C1C    CHC    HHC     109.470    3.000
 LBV      C1C    CHC    C4B     109.500    3.000
 LBV      CHC    C4B    C3B     126.000    3.000
 LBV      CHC    C4B    N_B     126.000    3.000
 LBV      HHC1   CHC    HHC     107.900    3.000
 LBV      HHC1   CHC    C4B     109.470    3.000
 LBV      HHC    CHC    C4B     109.470    3.000
 LBV      C4B    C3B    C2B     108.000    3.000
 LBV      C4B    C3B    CAB     126.000    3.000
 LBV      C4B    N_B    HAE     126.000    3.000
 LBV      C4B    N_B    C1B     108.000    3.000
 LBV      C3B    C4B    N_B     108.000    3.000
 LBV      C3B    C2B    CMB     126.000    3.000
 LBV      C3B    C2B    C1B     108.000    3.000
 LBV      C3B    CAB    HAB1    109.470    3.000
 LBV      C3B    CAB    HAB2    109.470    3.000
 LBV      C3B    CAB    CBB     109.470    3.000
 LBV      C2B    C3B    CAB     126.000    3.000
 LBV      C2B    CMB    HMB3    109.470    3.000
 LBV      C2B    CMB    HMB2    109.470    3.000
 LBV      C2B    CMB    HMB1    109.470    3.000
 LBV      C2B    C1B    N_B     108.000    3.000
 LBV      C2B    C1B    CHB     126.000    3.000
 LBV      CMB    C2B    C1B     126.000    3.000
 LBV      HMB3   CMB    HMB2    109.470    3.000
 LBV      HMB3   CMB    HMB1    109.470    3.000
 LBV      HMB2   CMB    HMB1    109.470    3.000
 LBV      CAB    CBB    HBB1    109.470    3.000
 LBV      CAB    CBB    HBB2    109.470    3.000
 LBV      CAB    CBB    CGB     109.470    3.000
 LBV      HAB1   CAB    HAB2    107.900    3.000
 LBV      HAB1   CAB    CBB     109.470    3.000
 LBV      HAB2   CAB    CBB     109.470    3.000
 LBV      CBB    CGB    O2B     120.500    3.000
 LBV      CBB    CGB    O1B     120.500    3.000
 LBV      HBB1   CBB    HBB2    107.900    3.000
 LBV      HBB1   CBB    CGB     109.470    3.000
 LBV      HBB2   CBB    CGB     109.470    3.000
 LBV      CGB    O2B    HO2B    109.470    3.000
 LBV      O2B    CGB    O1B     119.000    3.000
 LBV      N_B    C1B    CHB     126.000    3.000
 LBV      HAE    N_B    C1B     126.000    3.000
 LBV      C1B    CHB    HHB1    109.470    3.000
 LBV      C1B    CHB    HHB     109.470    3.000
 LBV      C1B    CHB    C4A     109.470    3.000
 LBV      CHB    C4A    N_A     110.000    3.000
 LBV      CHB    C4A    C3A     109.470    3.000
 LBV      CHB    C4A    H4A     108.340    3.000
 LBV      HHB1   CHB    HHB     107.900    3.000
 LBV      HHB1   CHB    C4A     109.470    3.000
 LBV      HHB    CHB    C4A     109.470    3.000
 LBV      C4A    N_A    HAD     118.500    3.000
 LBV      C4A    N_A    C1A     121.500    3.000
 LBV      C4A    C3A    C2A     120.000    3.000
 LBV      C4A    C3A    CAA     120.000    3.000
 LBV      N_A    C4A    C3A     111.600    3.000
 LBV      N_A    C4A    H4A     108.550    3.000
 LBV      N_A    C1A    O_A     123.000    3.000
 LBV      N_A    C1A    C2A     116.500    3.000
 LBV      HAD    N_A    C1A     120.000    3.000
 LBV      C1A    C2A    C3A     111.000    3.000
 LBV      C1A    C2A    H2A     108.810    3.000
 LBV      C1A    C2A    CMA     109.470    3.000
 LBV      O_A    C1A    C2A     120.500    3.000
 LBV      C3A    C4A    H4A     108.810    3.000
 LBV      C3A    C2A    H2A     108.810    3.000
 LBV      C3A    C2A    CMA     109.470    3.000
 LBV      C3A    CAA    HAA1    120.000    3.000
 LBV      C3A    CAA    CBA     120.500    3.000
 LBV      C2A    C3A    CAA     120.000    3.000
 LBV      C2A    CMA    HMA3    109.470    3.000
 LBV      C2A    CMA    HMA2    109.470    3.000
 LBV      C2A    CMA    HMA1    109.470    3.000
 LBV      H2A    C2A    CMA     108.340    3.000
 LBV      HMA3   CMA    HMA2    109.470    3.000
 LBV      HMA3   CMA    HMA1    109.470    3.000
 LBV      HMA2   CMA    HMA1    109.470    3.000
 LBV      CAA    CBA    HBA3    109.470    3.000
 LBV      CAA    CBA    HBA2    109.470    3.000
 LBV      CAA    CBA    HBA1    109.470    3.000
 LBV      HAA1   CAA    CBA     120.000    3.000
 LBV      HBA3   CBA    HBA2    109.470    3.000
 LBV      HBA3   CBA    HBA1    109.470    3.000
 LBV      HBA2   CBA    HBA1    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
 LBV      CONST_13 O_D    C4D    N_D    C1D        0.000    0.000   0
 LBV      CONST_12 C4D    N_D    C1D    CHD        0.000    0.000   0
 LBV      CONST_17 C3D    CAD    CBD    HBD2     180.000    0.000   0
 LBV      CONST_15 C3D    C2D    C1D    CHD        0.000    0.000   0
 LBV      CONST_16 CAD    C3D    C2D    C1D        0.000    0.000   0
 LBV      var_25   CBD    CAD    C3D    C2D      180.000   20.000   3
 LBV      CONST_14 C2D    C3D    C4D    N_D        0.000    0.000   0
 LBV      var_23   C2D    C1D    CHD    C4C        0.000   20.000   2
 LBV      var_24   HMD3   CMD    C2D    C1D      180.000   20.000   3
 LBV      var_22   C1D    CHD    C4C    N_C        0.000   20.000   2
 LBV      CONST_10 CHD    C4C    N_C    C1C        0.000    0.000   0
 LBV      CONST_9  C4C    N_C    C1C    CHC        0.000    0.000   0
 LBV      CONST_7  C3C    C2C    C1C    CHC        0.000    0.000   0
 LBV      CONST_8  CMC    C3C    C2C    C1C        0.000    0.000   0
 LBV      var_21   HMC3   CMC    C3C    C2C      180.000   20.000   3
 LBV      CONST_11 C2C    C3C    C4C    N_C        0.000    0.000   0
 LBV      var_18   C2C    CAC    CBC    CGC      180.000   20.000   3
 LBV      var_19   CAC    CBC    CGC    O2C      180.000   20.000   3
 LBV      var_17   CBC    CAC    C2C    C1C        0.000   20.000   2
 LBV      var_20   CBC    CGC    O1C    HO1C     180.000   20.000   3
 LBV      var_16   N_C    C1C    CHC    C4B        0.000   20.000   2
 LBV      var_15   C1C    CHC    C4B    N_B        0.000   20.000   2
 LBV      CONST_5  CHC    C4B    N_B    C1B        0.000    0.000   0
 LBV      CONST_4  C4B    N_B    C1B    CHB        0.000    0.000   0
 LBV      CONST_2  C3B    C2B    C1B    CHB        0.000    0.000   0
 LBV      var_12   C3B    CAB    CBB    CGB      180.000   20.000   3
 LBV      CONST_6  C2B    C3B    C4B    N_B        0.000    0.000   0
 LBV      var_11   C2B    C3B    CAB    CBB        0.000   20.000   2
 LBV      var_10   HMB3   CMB    C2B    C1B      180.000   20.000   3
 LBV      CONST_3  CAB    C3B    C2B    C1B        0.000    0.000   0
 LBV      var_13   CAB    CBB    CGB    O2B      180.000   20.000   3
 LBV      var_14   CBB    CGB    O2B    HO2B     180.000   20.000   3
 LBV      var_9    N_B    C1B    CHB    C4A        0.000   20.000   2
 LBV      var_8    C1B    CHB    C4A    C3A      180.000   20.000   3
 LBV      var_6    CHB    C4A    C3A    C2A      180.000   20.000   3
 LBV      var_1    C4A    N_A    C1A    O_A      180.000   20.000   2
 LBV      var_4    C4A    C3A    C2A    C1A      180.000   20.000   3
 LBV      var_7    C1A    N_A    C4A    C3A        0.000   20.000   3
 LBV      var_3    C1A    C2A    CMA    HMA3     180.000   20.000   3
 LBV      var_2    O_A    C1A    C2A    C3A      180.000   20.000   3
 LBV      var_5    C3A    CAA    CBA    HBA3     180.000   20.000   3
 LBV      CONST_1  C2A    C3A    CAA    CBA      180.000    0.000   0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 LBV      chir_02  C4A    CHB    N_A    C3A       both
 LBV      chir_01  C2A    C1A    C3A    CMA       positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LBV      plan-4    CBC       0.020
 LBV      plan-4    CGC       0.020
 LBV      plan-4    O2C       0.020
 LBV      plan-4    O1C       0.020
 LBV      plan-6    CBB       0.020
 LBV      plan-6    CGB       0.020
 LBV      plan-6    O2B       0.020
 LBV      plan-6    O1B       0.020
 LBV      plan-7    C4A       0.020
 LBV      plan-7    N_A       0.020
 LBV      plan-7    HAD       0.020
 LBV      plan-7    C1A       0.020
 LBV      plan-8    N_A       0.020
 LBV      plan-8    HAD       0.020
 LBV      plan-8    C1A       0.020
 LBV      plan-8    O_A       0.020
 LBV      plan-8    C2A       0.020
 LBV      plan-2    C3D       0.020
 LBV      plan-2    CAD       0.020
 LBV      plan-2    HAD1      0.020
 LBV      plan-2    CBD       0.020
 LBV      plan-2    HBD2      0.020
 LBV      plan-2    HBD1      0.020
 LBV      plan-9    C4A       0.020
 LBV      plan-9    C3A       0.020
 LBV      plan-9    C2A       0.020
 LBV      plan-9    CAA       0.020
 LBV      plan-9    HAA1      0.020
 LBV      plan-9    CBA       0.020
 LBV      plan-3    CHD       0.020
 LBV      plan-3    C4C       0.020
 LBV      plan-3    C3C       0.020
 LBV      plan-3    CMC       0.020
 LBV      plan-3    C2C       0.020
 LBV      plan-3    CAC       0.020
 LBV      plan-3    N_C       0.020
 LBV      plan-3    HAF       0.020
 LBV      plan-3    C1C       0.020
 LBV      plan-3    CHC       0.020
 LBV      plan-5    CHC       0.020
 LBV      plan-5    C4B       0.020
 LBV      plan-5    C3B       0.020
 LBV      plan-5    C2B       0.020
 LBV      plan-5    CMB       0.020
 LBV      plan-5    CAB       0.020
 LBV      plan-5    N_B       0.020
 LBV      plan-5    HAE       0.020
 LBV      plan-5    C1B       0.020
 LBV      plan-5    CHB       0.020
 LBV      plan-1    O_D       0.020
 LBV      plan-1    C4D       0.020
 LBV      plan-1    C3D       0.020
 LBV      plan-1    CAD       0.020
 LBV      plan-1    HAD1      0.020
 LBV      plan-1    C2D       0.020
 LBV      plan-1    CMD       0.020
 LBV      plan-1    N_D       0.020
 LBV      plan-1    HAG       0.020
 LBV      plan-1    C1D       0.020
 LBV      plan-1    CHD       0.020