File: DBV.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
DBV      DBV '15,16-DIHYDROBILIVERDIN             ' non-polymer        77  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBV
#
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
 DBV           OD     O    O         0.000      0.000    0.000    0.000
 DBV           C4D    C    CR5       0.000     -0.843   -0.856    0.191
 DBV           ND     N    NR15      0.000     -2.172   -0.655    0.144
 DBV           HND    H    H         0.000     -2.649    0.247   -0.054
 DBV           C3D    C    CR5       0.000     -0.558   -2.267    0.507
 DBV           CAD    C    C1        0.000      0.791   -2.857    0.639
 DBV           HAD1   H    H         0.000      0.901   -3.903    0.872
 DBV           CBD    C    C2        0.000      1.865   -2.099    0.472
 DBV           HBD2   H    H         0.000      1.757   -1.051    0.239
 DBV           HBD1   H    H         0.000      2.850   -2.527    0.569
 DBV           C2D    C    CR5       0.000     -1.714   -2.934    0.653
 DBV           CMD    C    CH3       0.000     -1.872   -4.397    0.980
 DBV           HMD3   H    H         0.000     -2.408   -4.500    1.888
 DBV           HMD2   H    H         0.000     -2.404   -4.877    0.200
 DBV           HMD1   H    H         0.000     -0.917   -4.841    1.081
 DBV           C1D    C    CH1       0.000     -2.826   -1.938    0.422
 DBV           H1D1   H    H         0.000     -3.440   -2.246   -0.436
 DBV           CHC    C    CH2       0.000     -3.693   -1.826    1.679
 DBV           HHC1   H    H         0.000     -3.064   -1.561    2.532
 DBV           HHC2   H    H         0.000     -4.180   -2.784    1.871
 DBV           C4C    C    CR5       0.000     -4.738   -0.761    1.474
 DBV           NC     N    NRD5      0.000     -4.947   -0.103    0.356
 DBV           C3C    C    CR5       0.000     -5.646   -0.321    2.442
 DBV           CMC    C    CH3       0.000     -5.751   -0.815    3.862
 DBV           HMC3   H    H         0.000     -5.582   -0.010    4.529
 DBV           HMC2   H    H         0.000     -6.718   -1.214    4.027
 DBV           HMC1   H    H         0.000     -5.025   -1.568    4.028
 DBV           C2C    C    CR5       0.000     -6.415    0.647    1.860
 DBV           CAC    C    CH2       0.000     -7.533    1.423    2.510
 DBV           HAC1   H    H         0.000     -8.003    0.808    3.279
 DBV           HAC2   H    H         0.000     -8.275    1.691    1.755
 DBV           CBC    C    CH2       0.000     -6.967    2.694    3.146
 DBV           HBC1   H    H         0.000     -6.496    3.308    2.376
 DBV           HBC2   H    H         0.000     -6.225    2.424    3.900
 DBV           CGC    C    C         0.000     -8.085    3.470    3.794
 DBV           O2C    O    OC       -0.500     -7.839    4.549    4.377
 DBV           O1C    O    OC       -0.500     -9.257    3.036    3.749
 DBV           C1C    C    CR5       0.000     -5.959    0.772    0.529
 DBV           CHB    C    C1        0.000     -6.466    1.645   -0.438
 DBV           HHB1   H    H         0.000     -7.201    2.384   -0.164
 DBV           C4B    C    CR5       0.000     -6.019    1.560   -1.763
 DBV           NB     N    NR15      0.000     -5.071    0.682   -2.243
 DBV           HNB    H    H         0.000     -4.563   -0.031   -1.683
 DBV           C3B    C    CR5       0.000     -6.460    2.345   -2.830
 DBV           CAB    C    CH2       0.000     -7.495    3.438   -2.764
 DBV           HAB1   H    H         0.000     -7.270    4.197   -3.516
 DBV           HAB2   H    H         0.000     -7.480    3.894   -1.772
 DBV           CBB    C    CH2       0.000     -8.880    2.847   -3.034
 DBV           HBB1   H    H         0.000     -9.103    2.087   -2.282
 DBV           HBB2   H    H         0.000     -8.893    2.390   -4.026
 DBV           CGB    C    C         0.000     -9.915    3.940   -2.968
 DBV           O2B    O    OC       -0.500    -11.122    3.671   -3.161
 DBV           O1B    O    OC       -0.500     -9.568    5.116   -2.721
 DBV           C2B    C    CR5       0.000     -5.767    1.943   -3.957
 DBV           CMB    C    CH3       0.000     -5.916    2.516   -5.343
 DBV           HMB3   H    H         0.000     -6.188    3.537   -5.276
 DBV           HMB2   H    H         0.000     -4.996    2.430   -5.862
 DBV           HMB1   H    H         0.000     -6.667    1.984   -5.867
 DBV           C1B    C    CR5       0.000     -4.911    0.909   -3.584
 DBV           CHA    C    C1        0.000     -4.029    0.213   -4.442
 DBV           HHA1   H    H         0.000     -3.758    0.637   -5.394
 DBV           C4A    C    CR5       0.000     -3.520   -0.994   -4.064
 DBV           NA     N    NR15      0.000     -3.890   -1.737   -2.952
 DBV           HNA    H    H         0.000     -4.613   -1.462   -2.256
 DBV           C3A    C    CR5       0.000     -2.474   -1.765   -4.758
 DBV           CAA    C    C1        0.000     -1.769   -1.386   -5.994
 DBV           HAA1   H    H         0.000     -1.395   -0.383   -6.114
 DBV           CBA    C    C2        0.000     -1.593   -2.282   -6.961
 DBV           HBA2   H    H         0.000     -2.039   -3.261   -6.881
 DBV           HBA1   H    H         0.000     -1.003   -2.033   -7.830
 DBV           C2A    C    CR5       0.000     -2.286   -2.914   -4.011
 DBV           CMA    C    CH3       0.000     -1.311   -4.020   -4.320
 DBV           HMA3   H    H         0.000     -1.535   -4.433   -5.269
 DBV           HMA2   H    H         0.000     -0.326   -3.630   -4.328
 DBV           HMA1   H    H         0.000     -1.386   -4.774   -3.580
 DBV           C1A    C    CR5       0.000     -3.167   -2.869   -2.917
 DBV           OA     O    O         0.000     -3.261   -3.732   -2.060
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
 DBV      OD     n/a    C4D    START
 DBV      C4D    OD     C3D    .
 DBV      ND     C4D    HND    .
 DBV      HND    ND     .      .
 DBV      C3D    C4D    C2D    .
 DBV      CAD    C3D    CBD    .
 DBV      HAD1   CAD    .      .
 DBV      CBD    CAD    HBD1   .
 DBV      HBD2   CBD    .      .
 DBV      HBD1   CBD    .      .
 DBV      C2D    C3D    C1D    .
 DBV      CMD    C2D    HMD1   .
 DBV      HMD3   CMD    .      .
 DBV      HMD2   CMD    .      .
 DBV      HMD1   CMD    .      .
 DBV      C1D    C2D    CHC    .
 DBV      H1D1   C1D    .      .
 DBV      CHC    C1D    C4C    .
 DBV      HHC1   CHC    .      .
 DBV      HHC2   CHC    .      .
 DBV      C4C    CHC    C3C    .
 DBV      NC     C4C    .      .
 DBV      C3C    C4C    C2C    .
 DBV      CMC    C3C    HMC1   .
 DBV      HMC3   CMC    .      .
 DBV      HMC2   CMC    .      .
 DBV      HMC1   CMC    .      .
 DBV      C2C    C3C    C1C    .
 DBV      CAC    C2C    CBC    .
 DBV      HAC1   CAC    .      .
 DBV      HAC2   CAC    .      .
 DBV      CBC    CAC    CGC    .
 DBV      HBC1   CBC    .      .
 DBV      HBC2   CBC    .      .
 DBV      CGC    CBC    O1C    .
 DBV      O2C    CGC    .      .
 DBV      O1C    CGC    .      .
 DBV      C1C    C2C    CHB    .
 DBV      CHB    C1C    C4B    .
 DBV      HHB1   CHB    .      .
 DBV      C4B    CHB    C3B    .
 DBV      NB     C4B    HNB    .
 DBV      HNB    NB     .      .
 DBV      C3B    C4B    C2B    .
 DBV      CAB    C3B    CBB    .
 DBV      HAB1   CAB    .      .
 DBV      HAB2   CAB    .      .
 DBV      CBB    CAB    CGB    .
 DBV      HBB1   CBB    .      .
 DBV      HBB2   CBB    .      .
 DBV      CGB    CBB    O1B    .
 DBV      O2B    CGB    .      .
 DBV      O1B    CGB    .      .
 DBV      C2B    C3B    C1B    .
 DBV      CMB    C2B    HMB1   .
 DBV      HMB3   CMB    .      .
 DBV      HMB2   CMB    .      .
 DBV      HMB1   CMB    .      .
 DBV      C1B    C2B    CHA    .
 DBV      CHA    C1B    C4A    .
 DBV      HHA1   CHA    .      .
 DBV      C4A    CHA    C3A    .
 DBV      NA     C4A    HNA    .
 DBV      HNA    NA     .      .
 DBV      C3A    C4A    C2A    .
 DBV      CAA    C3A    CBA    .
 DBV      HAA1   CAA    .      .
 DBV      CBA    CAA    HBA1   .
 DBV      HBA2   CBA    .      .
 DBV      HBA1   CBA    .      .
 DBV      C2A    C3A    C1A    .
 DBV      CMA    C2A    HMA1   .
 DBV      HMA3   CMA    .      .
 DBV      HMA2   CMA    .      .
 DBV      HMA1   CMA    .      .
 DBV      C1A    C2A    OA     .
 DBV      OA     C1A    .      END
 DBV      NA     C1A    .    ADD
 DBV      NB     C1B    .    ADD
 DBV      NC     C1C    .    ADD
 DBV      ND     C1D    .    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
 DBV      NA     C1A       single      1.340    0.020
 DBV      NA     C4A       single      1.340    0.020
 DBV      HNA    NA        single      1.040    0.020
 DBV      C1A    C2A       single      1.490    0.020
 DBV      OA     C1A       double      1.285    0.020
 DBV      C2A    C3A       double      1.490    0.020
 DBV      CMA    C2A       single      1.506    0.020
 DBV      C3A    C4A       single      1.490    0.020
 DBV      CAA    C3A       single      1.483    0.020
 DBV      C4A    CHA       double      1.483    0.020
 DBV      HMA1   CMA       single      1.059    0.020
 DBV      HMA2   CMA       single      1.059    0.020
 DBV      HMA3   CMA       single      1.059    0.020
 DBV      CBA    CAA       double      1.320    0.020
 DBV      HBA1   CBA       single      1.077    0.020
 DBV      HBA2   CBA       single      1.077    0.020
 DBV      CHA    C1B       single      1.483    0.020
 DBV      HHA1   CHA       single      1.077    0.020
 DBV      HAA1   CAA       single      1.077    0.020
 DBV      NB     C1B       single      1.340    0.020
 DBV      NB     C4B       single      1.340    0.020
 DBV      HNB    NB        single      1.040    0.020
 DBV      C1B    C2B       double      1.490    0.020
 DBV      C2B    C3B       single      1.490    0.020
 DBV      CMB    C2B       single      1.506    0.020
 DBV      C3B    C4B       double      1.490    0.020
 DBV      CAB    C3B       single      1.510    0.020
 DBV      C4B    CHB       single      1.483    0.020
 DBV      CHB    C1C       double      1.483    0.020
 DBV      HHB1   CHB       single      1.077    0.020
 DBV      HMB1   CMB       single      1.059    0.020
 DBV      HMB2   CMB       single      1.059    0.020
 DBV      HMB3   CMB       single      1.059    0.020
 DBV      CBB    CAB       single      1.524    0.020
 DBV      HAB1   CAB       single      1.092    0.020
 DBV      HAB2   CAB       single      1.092    0.020
 DBV      CGB    CBB       single      1.510    0.020
 DBV      HBB1   CBB       single      1.092    0.020
 DBV      HBB2   CBB       single      1.092    0.020
 DBV      O1B    CGB       deloc       1.250    0.020
 DBV      O2B    CGB       deloc       1.250    0.020
 DBV      C4C    CHC       single      1.510    0.020
 DBV      CHC    C1D       single      1.524    0.020
 DBV      HHC1   CHC       single      1.092    0.020
 DBV      HHC2   CHC       single      1.092    0.020
 DBV      NC     C1C       single      1.350    0.020
 DBV      NC     C4C       double      1.350    0.020
 DBV      C1C    C2C       single      1.490    0.020
 DBV      C2C    C3C       double      1.490    0.020
 DBV      CAC    C2C       single      1.510    0.020
 DBV      C3C    C4C       single      1.490    0.020
 DBV      CMC    C3C       single      1.506    0.020
 DBV      HMC1   CMC       single      1.059    0.020
 DBV      HMC2   CMC       single      1.059    0.020
 DBV      HMC3   CMC       single      1.059    0.020
 DBV      CBC    CAC       single      1.524    0.020
 DBV      HAC1   CAC       single      1.092    0.020
 DBV      HAC2   CAC       single      1.092    0.020
 DBV      CGC    CBC       single      1.510    0.020
 DBV      HBC1   CBC       single      1.092    0.020
 DBV      HBC2   CBC       single      1.092    0.020
 DBV      O1C    CGC       deloc       1.250    0.020
 DBV      O2C    CGC       deloc       1.250    0.020
 DBV      ND     C1D       single      1.465    0.020
 DBV      ND     C4D       single      1.340    0.020
 DBV      HND    ND        single      1.040    0.020
 DBV      C1D    C2D       single      1.480    0.020
 DBV      H1D1   C1D       single      1.099    0.020
 DBV      C2D    C3D       double      1.490    0.020
 DBV      CMD    C2D       single      1.506    0.020
 DBV      C3D    C4D       single      1.490    0.020
 DBV      CAD    C3D       single      1.483    0.020
 DBV      C4D    OD        double      1.285    0.020
 DBV      HMD1   CMD       single      1.059    0.020
 DBV      HMD2   CMD       single      1.059    0.020
 DBV      HMD3   CMD       single      1.059    0.020
 DBV      CBD    CAD       double      1.320    0.020
 DBV      HAD1   CAD       single      1.077    0.020
 DBV      HBD1   CBD       single      1.077    0.020
 DBV      HBD2   CBD       single      1.077    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
 DBV      OD     C4D    ND      108.000    3.000
 DBV      OD     C4D    C3D     108.000    3.000
 DBV      ND     C4D    C3D     108.000    3.000
 DBV      C4D    ND     HND     126.000    3.000
 DBV      C4D    ND     C1D     108.000    3.000
 DBV      HND    ND     C1D     108.000    3.000
 DBV      C4D    C3D    CAD     117.000    3.000
 DBV      C4D    C3D    C2D     108.000    3.000
 DBV      CAD    C3D    C2D     117.000    3.000
 DBV      C3D    CAD    HAD1    120.000    3.000
 DBV      C3D    CAD    CBD     120.000    3.000
 DBV      HAD1   CAD    CBD     120.000    3.000
 DBV      CAD    CBD    HBD2    120.000    3.000
 DBV      CAD    CBD    HBD1    120.000    3.000
 DBV      HBD2   CBD    HBD1    120.000    3.000
 DBV      C3D    C2D    CMD     126.000    3.000
 DBV      C3D    C2D    C1D     126.000    3.000
 DBV      CMD    C2D    C1D     108.000    3.000
 DBV      C2D    CMD    HMD3    109.470    3.000
 DBV      C2D    CMD    HMD2    109.470    3.000
 DBV      C2D    CMD    HMD1    109.470    3.000
 DBV      HMD3   CMD    HMD2    109.470    3.000
 DBV      HMD3   CMD    HMD1    109.470    3.000
 DBV      HMD2   CMD    HMD1    109.470    3.000
 DBV      C2D    C1D    H1D1    109.470    3.000
 DBV      C2D    C1D    CHC     109.470    3.000
 DBV      C2D    C1D    ND      109.500    3.000
 DBV      H1D1   C1D    CHC     108.340    3.000
 DBV      H1D1   C1D    ND      109.500    3.000
 DBV      CHC    C1D    ND      109.500    3.000
 DBV      C1D    CHC    HHC1    109.470    3.000
 DBV      C1D    CHC    HHC2    109.470    3.000
 DBV      C1D    CHC    C4C     109.470    3.000
 DBV      HHC1   CHC    HHC2    107.900    3.000
 DBV      HHC1   CHC    C4C     109.470    3.000
 DBV      HHC2   CHC    C4C     109.470    3.000
 DBV      CHC    C4C    NC      126.000    3.000
 DBV      CHC    C4C    C3C     126.000    3.000
 DBV      NC     C4C    C3C     108.000    3.000
 DBV      C4C    NC     C1C     108.000    3.000
 DBV      C4C    C3C    CMC     126.000    3.000
 DBV      C4C    C3C    C2C     108.000    3.000
 DBV      CMC    C3C    C2C     126.000    3.000
 DBV      C3C    CMC    HMC3    109.470    3.000
 DBV      C3C    CMC    HMC2    109.470    3.000
 DBV      C3C    CMC    HMC1    109.470    3.000
 DBV      HMC3   CMC    HMC2    109.470    3.000
 DBV      HMC3   CMC    HMC1    109.470    3.000
 DBV      HMC2   CMC    HMC1    109.470    3.000
 DBV      C3C    C2C    CAC     126.000    3.000
 DBV      C3C    C2C    C1C     108.000    3.000
 DBV      CAC    C2C    C1C     126.000    3.000
 DBV      C2C    CAC    HAC1    109.470    3.000
 DBV      C2C    CAC    HAC2    109.470    3.000
 DBV      C2C    CAC    CBC     109.470    3.000
 DBV      HAC1   CAC    HAC2    107.900    3.000
 DBV      HAC1   CAC    CBC     109.470    3.000
 DBV      HAC2   CAC    CBC     109.470    3.000
 DBV      CAC    CBC    HBC1    109.470    3.000
 DBV      CAC    CBC    HBC2    109.470    3.000
 DBV      CAC    CBC    CGC     109.470    3.000
 DBV      HBC1   CBC    HBC2    107.900    3.000
 DBV      HBC1   CBC    CGC     109.470    3.000
 DBV      HBC2   CBC    CGC     109.470    3.000
 DBV      CBC    CGC    O2C     118.500    3.000
 DBV      CBC    CGC    O1C     118.500    3.000
 DBV      O2C    CGC    O1C     123.000    3.000
 DBV      C2C    C1C    CHB     117.000    3.000
 DBV      C2C    C1C    NC      108.000    3.000
 DBV      CHB    C1C    NC      108.000    3.000
 DBV      C1C    CHB    HHB1    120.000    3.000
 DBV      C1C    CHB    C4B     120.000    3.000
 DBV      HHB1   CHB    C4B     120.000    3.000
 DBV      CHB    C4B    NB      108.000    3.000
 DBV      CHB    C4B    C3B     117.000    3.000
 DBV      NB     C4B    C3B     108.000    3.000
 DBV      C4B    NB     HNB     126.000    3.000
 DBV      C4B    NB     C1B     108.000    3.000
 DBV      HNB    NB     C1B     126.000    3.000
 DBV      C4B    C3B    CAB     126.000    3.000
 DBV      C4B    C3B    C2B     108.000    3.000
 DBV      CAB    C3B    C2B     126.000    3.000
 DBV      C3B    CAB    HAB1    109.470    3.000
 DBV      C3B    CAB    HAB2    109.470    3.000
 DBV      C3B    CAB    CBB     109.470    3.000
 DBV      HAB1   CAB    HAB2    107.900    3.000
 DBV      HAB1   CAB    CBB     109.470    3.000
 DBV      HAB2   CAB    CBB     109.470    3.000
 DBV      CAB    CBB    HBB1    109.470    3.000
 DBV      CAB    CBB    HBB2    109.470    3.000
 DBV      CAB    CBB    CGB     109.470    3.000
 DBV      HBB1   CBB    HBB2    107.900    3.000
 DBV      HBB1   CBB    CGB     109.470    3.000
 DBV      HBB2   CBB    CGB     109.470    3.000
 DBV      CBB    CGB    O2B     118.500    3.000
 DBV      CBB    CGB    O1B     118.500    3.000
 DBV      O2B    CGB    O1B     123.000    3.000
 DBV      C3B    C2B    CMB     126.000    3.000
 DBV      C3B    C2B    C1B     108.000    3.000
 DBV      CMB    C2B    C1B     126.000    3.000
 DBV      C2B    CMB    HMB3    109.470    3.000
 DBV      C2B    CMB    HMB2    109.470    3.000
 DBV      C2B    CMB    HMB1    109.470    3.000
 DBV      HMB3   CMB    HMB2    109.470    3.000
 DBV      HMB3   CMB    HMB1    109.470    3.000
 DBV      HMB2   CMB    HMB1    109.470    3.000
 DBV      C2B    C1B    CHA     117.000    3.000
 DBV      C2B    C1B    NB      108.000    3.000
 DBV      CHA    C1B    NB      108.000    3.000
 DBV      C1B    CHA    HHA1    120.000    3.000
 DBV      C1B    CHA    C4A     120.000    3.000
 DBV      HHA1   CHA    C4A     120.000    3.000
 DBV      CHA    C4A    NA      108.000    3.000
 DBV      CHA    C4A    C3A     117.000    3.000
 DBV      NA     C4A    C3A     108.000    3.000
 DBV      C4A    NA     HNA     126.000    3.000
 DBV      C4A    NA     C1A     108.000    3.000
 DBV      HNA    NA     C1A     126.000    3.000
 DBV      C4A    C3A    CAA     117.000    3.000
 DBV      C4A    C3A    C2A     108.000    3.000
 DBV      CAA    C3A    C2A     117.000    3.000
 DBV      C3A    CAA    HAA1    120.000    3.000
 DBV      C3A    CAA    CBA     120.000    3.000
 DBV      HAA1   CAA    CBA     120.000    3.000
 DBV      CAA    CBA    HBA2    120.000    3.000
 DBV      CAA    CBA    HBA1    120.000    3.000
 DBV      HBA2   CBA    HBA1    120.000    3.000
 DBV      C3A    C2A    CMA     126.000    3.000
 DBV      C3A    C2A    C1A     108.000    3.000
 DBV      CMA    C2A    C1A     126.000    3.000
 DBV      C2A    CMA    HMA3    109.470    3.000
 DBV      C2A    CMA    HMA2    109.470    3.000
 DBV      C2A    CMA    HMA1    109.470    3.000
 DBV      HMA3   CMA    HMA2    109.470    3.000
 DBV      HMA3   CMA    HMA1    109.470    3.000
 DBV      HMA2   CMA    HMA1    109.470    3.000
 DBV      C2A    C1A    OA      108.000    3.000
 DBV      C2A    C1A    NA      108.000    3.000
 DBV      OA     C1A    NA      108.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 DBV      CONST_1  OD     C4D    ND     C1D      180.000    0.000   0
 DBV      CONST_2  C4D    ND     C1D    C2D        0.000    0.000   0
 DBV      CONST_3  OD     C4D    C3D    C2D      180.000    0.000   0
 DBV      var_1    C4D    C3D    CAD    CBD        0.075   20.000   1
 DBV      CONST_4  C3D    CAD    CBD    HBD1     179.993    0.000   0
 DBV      CONST_5  C4D    C3D    C2D    C1D        0.000    0.000   0
 DBV      var_2    C3D    C2D    CMD    HMD1      -0.004   20.000   1
 DBV      CONST_6  C3D    C2D    C1D    CHC     -120.000    0.000   0
 DBV      var_3    C2D    C1D    CHC    C4C      176.005   20.000   3
 DBV      var_4    C1D    CHC    C4C    C3C     -175.394   20.000   2
 DBV      CONST_7  CHC    C4C    NC     C1C      180.000    0.000   0
 DBV      CONST_8  C4C    NC     C1C    C2C        0.000    0.000   0
 DBV      CONST_9  CHC    C4C    C3C    C2C      180.000    0.000   0
 DBV      var_5    C4C    C3C    CMC    HMC1      -0.462   20.000   1
 DBV      CONST_10 C4C    C3C    C2C    C1C        0.000    0.000   0
 DBV      var_6    C3C    C2C    CAC    CBC       90.353   20.000   2
 DBV      var_7    C2C    CAC    CBC    CGC      179.971   20.000   3
 DBV      var_8    CAC    CBC    CGC    O1C       -0.076   20.000   3
 DBV      CONST_11 C3C    C2C    C1C    CHB      180.000    0.000   0
 DBV      CONST_12 C2C    C1C    CHB    C4B     -172.843    0.000   0
 DBV      var_9    C1C    CHB    C4B    C3B      178.536   20.000   1
 DBV      CONST_13 CHB    C4B    NB     C1B      180.000    0.000   0
 DBV      CONST_14 C4B    NB     C1B    C2B        0.000    0.000   0
 DBV      CONST_15 CHB    C4B    C3B    C2B      180.000    0.000   0
 DBV      var_10   C4B    C3B    CAB    CBB      -90.392   20.000   2
 DBV      var_11   C3B    CAB    CBB    CGB      180.000   20.000   3
 DBV      var_12   CAB    CBB    CGB    O1B       -0.040   20.000   3
 DBV      CONST_16 C4B    C3B    C2B    C1B        0.000    0.000   0
 DBV      var_13   C3B    C2B    CMB    HMB1     -89.773   20.000   1
 DBV      CONST_17 C3B    C2B    C1B    CHA      180.000    0.000   0
 DBV      var_14   C2B    C1B    CHA    C4A     -162.046   20.000   1
 DBV      CONST_18 C1B    CHA    C4A    C3A     -172.125    0.000   0
 DBV      CONST_19 CHA    C4A    NA     C1A      180.000    0.000   0
 DBV      CONST_20 C4A    NA     C1A    C2A        0.000    0.000   0
 DBV      CONST_21 CHA    C4A    C3A    C2A      180.000    0.000   0
 DBV      var_15   C4A    C3A    CAA    CBA     -134.911   20.000   1
 DBV      CONST_22 C3A    CAA    CBA    HBA1    -174.713    0.000   0
 DBV      CONST_23 C4A    C3A    C2A    C1A        0.000    0.000   0
 DBV      var_16   C3A    C2A    CMA    HMA1    -179.719   20.000   1
 DBV      CONST_24 C3A    C2A    C1A    OA       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
 DBV      chir_01  C1D    CHC    ND     C2D       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
 DBV      plan-1    NA        0.020
 DBV      plan-1    C1A       0.020
 DBV      plan-1    C4A       0.020
 DBV      plan-1    HNA       0.020
 DBV      plan-1    C2A       0.020
 DBV      plan-1    C3A       0.020
 DBV      plan-1    OA        0.020
 DBV      plan-1    CMA       0.020
 DBV      plan-1    CAA       0.020
 DBV      plan-1    CHA       0.020
 DBV      plan-1    C1B       0.020
 DBV      plan-1    HHA1      0.020
 DBV      plan-1    HAA1      0.020
 DBV      plan-2    CBA       0.020
 DBV      plan-2    CAA       0.020
 DBV      plan-2    HBA1      0.020
 DBV      plan-2    HBA2      0.020
 DBV      plan-2    C3A       0.020
 DBV      plan-2    HAA1      0.020
 DBV      plan-3    NB        0.020
 DBV      plan-3    C1B       0.020
 DBV      plan-3    C4B       0.020
 DBV      plan-3    HNB       0.020
 DBV      plan-3    C2B       0.020
 DBV      plan-3    C3B       0.020
 DBV      plan-3    CHA       0.020
 DBV      plan-3    CMB       0.020
 DBV      plan-3    CAB       0.020
 DBV      plan-3    CHB       0.020
 DBV      plan-3    HHA1      0.020
 DBV      plan-3    HHB1      0.020
 DBV      plan-4    CHB       0.020
 DBV      plan-4    C4B       0.020
 DBV      plan-4    C1C       0.020
 DBV      plan-4    HHB1      0.020
 DBV      plan-4    NC        0.020
 DBV      plan-4    C2C       0.020
 DBV      plan-4    C3C       0.020
 DBV      plan-4    CAC       0.020
 DBV      plan-4    C4C       0.020
 DBV      plan-4    CMC       0.020
 DBV      plan-4    CHC       0.020
 DBV      plan-5    CGB       0.020
 DBV      plan-5    CBB       0.020
 DBV      plan-5    O1B       0.020
 DBV      plan-5    O2B       0.020
 DBV      plan-6    CGC       0.020
 DBV      plan-6    CBC       0.020
 DBV      plan-6    O1C       0.020
 DBV      plan-6    O2C       0.020
 DBV      plan-7    ND        0.020
 DBV      plan-7    C1D       0.020
 DBV      plan-7    C4D       0.020
 DBV      plan-7    HND       0.020
 DBV      plan-7    C2D       0.020
 DBV      plan-7    C3D       0.020
 DBV      plan-7    CMD       0.020
 DBV      plan-7    CAD       0.020
 DBV      plan-7    OD        0.020
 DBV      plan-7    HAD1      0.020
 DBV      plan-8    CAD       0.020
 DBV      plan-8    C3D       0.020
 DBV      plan-8    CBD       0.020
 DBV      plan-8    HAD1      0.020
 DBV      plan-8    HBD1      0.020
 DBV      plan-8    HBD2      0.020
# ------------------------------------------------------