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
4BB      4BB '"4-tert-butyl-N'-[(1E)-(3,5-dibromo-' non-polymer        43  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4BB
#
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
 4BB           BRAH   BR   BR        0.000      0.000    0.000    0.000
 4BB           CAX    C    CR6       0.000     -1.654   -0.916    0.002
 4BB           CAU    C    CR6       0.000     -1.679   -2.304    0.002
 4BB           OAE    O    OH1       0.000     -0.513   -3.001    0.003
 4BB           HOAE   H    H         0.000     -0.236   -3.167   -0.908
 4BB           CAR    C    CR6       0.000     -2.892   -2.984    0.003
 4BB           BRAG   BR   BR        0.000     -2.913   -4.875    0.003
 4BB           CAN    C    CR16      0.000     -4.080   -2.283    0.002
 4BB           HAN    H    H         0.000     -5.023   -2.816    0.001
 4BB           CAV    C    CR6       0.000     -2.841   -0.203   -0.004
 4BB           OAF    O    OH1       0.000     -2.819    1.155   -0.010
 4BB           HOAF   H    H         0.000     -2.812    1.480    0.900
 4BB           CAT    C    CR6       0.000     -4.066   -0.886    0.002
 4BB           CAI    C    C1        0.000     -5.332   -0.135    0.001
 4BB           HAI    H    H         0.000     -6.271   -0.662    0.000
 4BB           NAO    N    N         0.000     -5.316    1.164    0.001
 4BB           NAP    N    NH1       0.000     -6.521    1.879    0.000
 4BB           HNAP   H    H         0.000     -7.402    1.385   -0.001
 4BB           CAQ    C    C         0.000     -6.504    3.227    0.000
 4BB           OAD    O    O         0.000     -5.445    3.822    0.000
 4BB           CAS    C    CR6       0.000     -7.775    3.982   -0.001
 4BB           CAK    C    CR16      0.000     -7.761    5.377   -0.001
 4BB           HAK    H    H         0.000     -6.819    5.911    0.000
 4BB           CAM    C    CR16      0.000     -8.951    6.075   -0.002
 4BB           HAM    H    H         0.000     -8.942    7.158   -0.002
 4BB           CAJ    C    CR16      0.000     -8.994    3.302    0.004
 4BB           HAJ    H    H         0.000     -9.012    2.219    0.009
 4BB           CAL    C    CR16      0.000    -10.177    4.012    0.003
 4BB           HAL    H    H         0.000    -11.123    3.486    0.007
 4BB           CAW    C    CR6       0.000    -10.157    5.395   -0.003
 4BB           CAY    C    CT        0.000    -11.452    6.164   -0.004
 4BB           CAC    C    CH3       0.000    -12.627    5.184   -0.005
 4BB           HACB   H    H         0.000    -12.579    4.574    0.859
 4BB           HACA   H    H         0.000    -13.538    5.724   -0.005
 4BB           HAC    H    H         0.000    -12.578    4.574   -0.870
 4BB           CAB    C    CH3       0.000    -11.524    7.045    1.245
 4BB           HABB   H    H         0.000    -11.476    6.437    2.111
 4BB           HABA   H    H         0.000    -10.711    7.725    1.247
 4BB           HAB    H    H         0.000    -12.434    7.587    1.245
 4BB           CAA    C    CH3       0.000    -11.521    7.045   -1.254
 4BB           HAAB   H    H         0.000    -11.472    6.436   -2.120
 4BB           HAAA   H    H         0.000    -12.432    7.586   -1.256
 4BB           HAA    H    H         0.000    -10.709    7.724   -1.255
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
 4BB      BRAH   n/a    CAX    START
 4BB      CAX    BRAH   CAV    .
 4BB      CAU    CAX    CAR    .
 4BB      OAE    CAU    HOAE   .
 4BB      HOAE   OAE    .      .
 4BB      CAR    CAU    CAN    .
 4BB      BRAG   CAR    .      .
 4BB      CAN    CAR    HAN    .
 4BB      HAN    CAN    .      .
 4BB      CAV    CAX    CAT    .
 4BB      OAF    CAV    HOAF   .
 4BB      HOAF   OAF    .      .
 4BB      CAT    CAV    CAI    .
 4BB      CAI    CAT    NAO    .
 4BB      HAI    CAI    .      .
 4BB      NAO    CAI    NAP    .
 4BB      NAP    NAO    CAQ    .
 4BB      HNAP   NAP    .      .
 4BB      CAQ    NAP    CAS    .
 4BB      OAD    CAQ    .      .
 4BB      CAS    CAQ    CAJ    .
 4BB      CAK    CAS    CAM    .
 4BB      HAK    CAK    .      .
 4BB      CAM    CAK    HAM    .
 4BB      HAM    CAM    .      .
 4BB      CAJ    CAS    CAL    .
 4BB      HAJ    CAJ    .      .
 4BB      CAL    CAJ    CAW    .
 4BB      HAL    CAL    .      .
 4BB      CAW    CAL    CAY    .
 4BB      CAY    CAW    CAA    .
 4BB      CAC    CAY    HAC    .
 4BB      HACB   CAC    .      .
 4BB      HACA   CAC    .      .
 4BB      HAC    CAC    .      .
 4BB      CAB    CAY    HAB    .
 4BB      HABB   CAB    .      .
 4BB      HABA   CAB    .      .
 4BB      HAB    CAB    .      .
 4BB      CAA    CAY    HAA    .
 4BB      HAAB   CAA    .      .
 4BB      HAAA   CAA    .      .
 4BB      HAA    CAA    .      END
 4BB      CAW    CAM    .    ADD
 4BB      CAT    CAN    .    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
 4BB      CAA    CAY       single      1.524    0.020
 4BB      CAB    CAY       single      1.524    0.020
 4BB      CAC    CAY       single      1.524    0.020
 4BB      CAY    CAW       single      1.500    0.020
 4BB      CAW    CAM       double      1.390    0.020
 4BB      CAW    CAL       single      1.390    0.020
 4BB      CAM    CAK       single      1.390    0.020
 4BB      CAK    CAS       double      1.390    0.020
 4BB      CAL    CAJ       double      1.390    0.020
 4BB      CAJ    CAS       single      1.390    0.020
 4BB      CAS    CAQ       single      1.500    0.020
 4BB      OAD    CAQ       double      1.220    0.020
 4BB      CAQ    NAP       single      1.330    0.020
 4BB      NAP    NAO       single      1.320    0.020
 4BB      NAO    CAI       double      1.260    0.020
 4BB      CAI    CAT       single      1.480    0.020
 4BB      CAT    CAN       double      1.390    0.020
 4BB      CAT    CAV       single      1.487    0.020
 4BB      CAN    CAR       single      1.390    0.020
 4BB      BRAG   CAR       single      1.890    0.020
 4BB      CAR    CAU       double      1.487    0.020
 4BB      OAE    CAU       single      1.362    0.020
 4BB      CAU    CAX       single      1.487    0.020
 4BB      CAX    BRAH      single      1.890    0.020
 4BB      CAV    CAX       double      1.487    0.020
 4BB      OAF    CAV       single      1.362    0.020
 4BB      HAA    CAA       single      1.059    0.020
 4BB      HAAA   CAA       single      1.059    0.020
 4BB      HAAB   CAA       single      1.059    0.020
 4BB      HAB    CAB       single      1.059    0.020
 4BB      HABA   CAB       single      1.059    0.020
 4BB      HABB   CAB       single      1.059    0.020
 4BB      HAC    CAC       single      1.059    0.020
 4BB      HACA   CAC       single      1.059    0.020
 4BB      HACB   CAC       single      1.059    0.020
 4BB      HAM    CAM       single      1.083    0.020
 4BB      HAK    CAK       single      1.083    0.020
 4BB      HAL    CAL       single      1.083    0.020
 4BB      HAJ    CAJ       single      1.083    0.020
 4BB      HNAP   NAP       single      1.010    0.020
 4BB      HAI    CAI       single      1.077    0.020
 4BB      HAN    CAN       single      1.083    0.020
 4BB      HOAE   OAE       single      0.967    0.020
 4BB      HOAF   OAF       single      0.967    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
 4BB      BRAH   CAX    CAU     120.000    3.000
 4BB      BRAH   CAX    CAV     120.000    3.000
 4BB      CAU    CAX    CAV     120.000    3.000
 4BB      CAX    CAU    OAE     120.000    3.000
 4BB      CAX    CAU    CAR     120.000    3.000
 4BB      OAE    CAU    CAR     120.000    3.000
 4BB      CAU    OAE    HOAE    109.470    3.000
 4BB      CAU    CAR    BRAG    120.000    3.000
 4BB      CAU    CAR    CAN     120.000    3.000
 4BB      BRAG   CAR    CAN     120.000    3.000
 4BB      CAR    CAN    HAN     120.000    3.000
 4BB      CAR    CAN    CAT     120.000    3.000
 4BB      HAN    CAN    CAT     120.000    3.000
 4BB      CAX    CAV    OAF     120.000    3.000
 4BB      CAX    CAV    CAT     120.000    3.000
 4BB      OAF    CAV    CAT     120.000    3.000
 4BB      CAV    OAF    HOAF    109.470    3.000
 4BB      CAV    CAT    CAI     120.000    3.000
 4BB      CAV    CAT    CAN     120.000    3.000
 4BB      CAI    CAT    CAN     120.000    3.000
 4BB      CAT    CAI    HAI     120.000    3.000
 4BB      CAT    CAI    NAO     120.000    3.000
 4BB      HAI    CAI    NAO     120.000    3.000
 4BB      CAI    NAO    NAP     120.000    3.000
 4BB      NAO    NAP    HNAP    120.000    3.000
 4BB      NAO    NAP    CAQ     120.000    3.000
 4BB      HNAP   NAP    CAQ     120.000    3.000
 4BB      NAP    CAQ    OAD     123.000    3.000
 4BB      NAP    CAQ    CAS     120.000    3.000
 4BB      OAD    CAQ    CAS     120.500    3.000
 4BB      CAQ    CAS    CAK     120.000    3.000
 4BB      CAQ    CAS    CAJ     120.000    3.000
 4BB      CAK    CAS    CAJ     120.000    3.000
 4BB      CAS    CAK    HAK     120.000    3.000
 4BB      CAS    CAK    CAM     120.000    3.000
 4BB      HAK    CAK    CAM     120.000    3.000
 4BB      CAK    CAM    HAM     120.000    3.000
 4BB      CAK    CAM    CAW     120.000    3.000
 4BB      HAM    CAM    CAW     120.000    3.000
 4BB      CAS    CAJ    HAJ     120.000    3.000
 4BB      CAS    CAJ    CAL     120.000    3.000
 4BB      HAJ    CAJ    CAL     120.000    3.000
 4BB      CAJ    CAL    HAL     120.000    3.000
 4BB      CAJ    CAL    CAW     120.000    3.000
 4BB      HAL    CAL    CAW     120.000    3.000
 4BB      CAL    CAW    CAY     120.000    3.000
 4BB      CAL    CAW    CAM     120.000    3.000
 4BB      CAY    CAW    CAM     120.000    3.000
 4BB      CAW    CAY    CAC     109.500    3.000
 4BB      CAW    CAY    CAB     109.500    3.000
 4BB      CAW    CAY    CAA     109.500    3.000
 4BB      CAC    CAY    CAB     111.000    3.000
 4BB      CAC    CAY    CAA     111.000    3.000
 4BB      CAB    CAY    CAA     111.000    3.000
 4BB      CAY    CAC    HACB    109.470    3.000
 4BB      CAY    CAC    HACA    109.470    3.000
 4BB      CAY    CAC    HAC     109.470    3.000
 4BB      HACB   CAC    HACA    109.470    3.000
 4BB      HACB   CAC    HAC     109.470    3.000
 4BB      HACA   CAC    HAC     109.470    3.000
 4BB      CAY    CAB    HABB    109.470    3.000
 4BB      CAY    CAB    HABA    109.470    3.000
 4BB      CAY    CAB    HAB     109.470    3.000
 4BB      HABB   CAB    HABA    109.470    3.000
 4BB      HABB   CAB    HAB     109.470    3.000
 4BB      HABA   CAB    HAB     109.470    3.000
 4BB      CAY    CAA    HAAB    109.470    3.000
 4BB      CAY    CAA    HAAA    109.470    3.000
 4BB      CAY    CAA    HAA     109.470    3.000
 4BB      HAAB   CAA    HAAA    109.470    3.000
 4BB      HAAB   CAA    HAA     109.470    3.000
 4BB      HAAA   CAA    HAA     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
 4BB      CONST_1  BRAH   CAX    CAU    CAR      180.000    0.000   0
 4BB      var_1    CAX    CAU    OAE    HOAE     -90.021   20.000   1
 4BB      CONST_2  CAX    CAU    CAR    CAN        0.000    0.000   0
 4BB      CONST_3  CAU    CAR    CAN    CAT        0.000    0.000   0
 4BB      CONST_4  BRAH   CAX    CAV    CAT      180.000    0.000   0
 4BB      var_2    CAX    CAV    OAF    HOAF     -89.793   20.000   1
 4BB      CONST_5  CAX    CAV    CAT    CAI      180.000    0.000   0
 4BB      CONST_6  CAV    CAT    CAN    CAR        0.000    0.000   0
 4BB      var_3    CAV    CAT    CAI    NAO       -0.328   20.000   1
 4BB      CONST_7  CAT    CAI    NAO    NAP      179.998    0.000   0
 4BB      var_4    CAI    NAO    NAP    CAQ      180.000   20.000   1
 4BB      CONST_8  NAO    NAP    CAQ    CAS      180.000    0.000   0
 4BB      var_5    NAP    CAQ    CAS    CAJ        0.282   20.000   1
 4BB      CONST_9  CAQ    CAS    CAK    CAM      180.000    0.000   0
 4BB      CONST_10 CAS    CAK    CAM    CAW        0.000    0.000   0
 4BB      CONST_11 CAQ    CAS    CAJ    CAL      180.000    0.000   0
 4BB      CONST_12 CAS    CAJ    CAL    CAW        0.000    0.000   0
 4BB      CONST_13 CAJ    CAL    CAW    CAY      180.000    0.000   0
 4BB      CONST_14 CAL    CAW    CAM    CAK        0.000    0.000   0
 4BB      var_6    CAL    CAW    CAY    CAA     -120.258   20.000   1
 4BB      var_7    CAW    CAY    CAC    HAC      -60.026   20.000   1
 4BB      var_8    CAW    CAY    CAB    HAB     -179.998   20.000   1
 4BB      var_9    CAW    CAY    CAA    HAA      -60.032   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
 4BB      chir_01  CAY    CAA    CAB    CAC       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
 4BB      plan-1    CAW       0.020
 4BB      plan-1    CAY       0.020
 4BB      plan-1    CAM       0.020
 4BB      plan-1    CAL       0.020
 4BB      plan-1    CAK       0.020
 4BB      plan-1    CAJ       0.020
 4BB      plan-1    CAS       0.020
 4BB      plan-1    HAM       0.020
 4BB      plan-1    HAK       0.020
 4BB      plan-1    HAL       0.020
 4BB      plan-1    HAJ       0.020
 4BB      plan-1    CAQ       0.020
 4BB      plan-2    CAQ       0.020
 4BB      plan-2    CAS       0.020
 4BB      plan-2    OAD       0.020
 4BB      plan-2    NAP       0.020
 4BB      plan-2    HNAP      0.020
 4BB      plan-3    NAP       0.020
 4BB      plan-3    CAQ       0.020
 4BB      plan-3    NAO       0.020
 4BB      plan-3    HNAP      0.020
 4BB      plan-4    NAO       0.020
 4BB      plan-4    NAP       0.020
 4BB      plan-4    CAI       0.020
 4BB      plan-4    CAT       0.020
 4BB      plan-4    HAI       0.020
 4BB      plan-4    HNAP      0.020
 4BB      plan-5    CAT       0.020
 4BB      plan-5    CAI       0.020
 4BB      plan-5    CAN       0.020
 4BB      plan-5    CAV       0.020
 4BB      plan-5    CAR       0.020
 4BB      plan-5    CAU       0.020
 4BB      plan-5    CAX       0.020
 4BB      plan-5    HAN       0.020
 4BB      plan-5    BRAG      0.020
 4BB      plan-5    OAE       0.020
 4BB      plan-5    BRAH      0.020
 4BB      plan-5    OAF       0.020
 4BB      plan-5    HAI       0.020
# ------------------------------------------------------
