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
B2M      B2M '"6-bromo-N'-[(1Z)-(3,5-dichloro-2-hy' non-polymer        38  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B2M
#
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
 B2M           CLAE   CL   CL        0.000      0.000    0.000    0.000
 B2M           CAU    C    CR6       0.000     -1.669    0.004    0.478
 B2M           CAJ    C    CR16      0.000     -2.225    1.140    1.036
 B2M           HAJ    H    H         0.000     -1.617    2.026    1.172
 B2M           CAS    C    CR6       0.000     -3.555    1.152    1.421
 B2M           CLAD   CL   CL        0.000     -4.241    2.587    2.119
 B2M           CAL    C    CR16      0.000     -4.339    0.029    1.251
 B2M           HAL    H    H         0.000     -5.379    0.042    1.554
 B2M           CAV    C    CR6       0.000     -2.440   -1.135    0.306
 B2M           OAC    O    OH1       0.000     -1.893   -2.254   -0.237
 B2M           HOAC   H    H         0.000     -1.928   -2.194   -1.201
 B2M           CAW    C    CR6       0.000     -3.789   -1.125    0.689
 B2M           CAG    C    C1        0.000     -4.620   -2.329    0.506
 B2M           HAG    H    H         0.000     -4.162   -3.304    0.505
 B2M           NAN    N    N         0.000     -5.903   -2.213    0.345
 B2M           NAP    N    NH1       0.000     -6.472   -0.951    0.137
 B2M           HNAP   H    H         0.000     -5.878   -0.142    0.022
 B2M           CAQ    C    C         0.000     -7.812   -0.815    0.089
 B2M           OAB    O    O         0.000     -8.528   -1.770    0.317
 B2M           CAX    C    CR6       0.000     -8.411    0.496   -0.240
 B2M           CAK    C    CR16      0.000     -7.621    1.630   -0.387
 B2M           HAK    H    H         0.000     -6.548    1.566   -0.261
 B2M           CAZ    C    CR66      0.000     -9.811    0.638   -0.417
 B2M           CAM    C    CR16      0.000    -10.677   -0.454   -0.286
 B2M           HAM    H    H         0.000    -10.284   -1.435   -0.049
 B2M           CAT    C    CR6       0.000    -12.018   -0.277   -0.459
 B2M           BRAF   BR   BR        0.000    -13.186   -1.753   -0.284
 B2M           CAH    C    CR16      0.000    -12.538    0.981   -0.764
 B2M           HAH    H    H         0.000    -13.606    1.098   -0.895
 B2M           CAI    C    CR16      0.000    -11.725    2.064   -0.898
 B2M           HAI    H    H         0.000    -12.145    3.033   -1.135
 B2M           CAY    C    CR66      0.000    -10.335    1.918   -0.727
 B2M           NAO    N    NRD6      0.000     -9.515    2.963   -0.853
 B2M           CAR    C    CR6       0.000     -8.218    2.848   -0.698
 B2M           CAA    C    CH3       0.000     -7.351    4.071   -0.854
 B2M           HAAB   H    H         0.000     -7.901    4.932   -0.575
 B2M           HAAA   H    H         0.000     -6.498    3.981   -0.233
 B2M           HAA    H    H         0.000     -7.044    4.160   -1.863
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
 B2M      CLAE   n/a    CAU    START
 B2M      CAU    CLAE   CAV    .
 B2M      CAJ    CAU    CAS    .
 B2M      HAJ    CAJ    .      .
 B2M      CAS    CAJ    CAL    .
 B2M      CLAD   CAS    .      .
 B2M      CAL    CAS    HAL    .
 B2M      HAL    CAL    .      .
 B2M      CAV    CAU    CAW    .
 B2M      OAC    CAV    HOAC   .
 B2M      HOAC   OAC    .      .
 B2M      CAW    CAV    CAG    .
 B2M      CAG    CAW    NAN    .
 B2M      HAG    CAG    .      .
 B2M      NAN    CAG    NAP    .
 B2M      NAP    NAN    CAQ    .
 B2M      HNAP   NAP    .      .
 B2M      CAQ    NAP    CAX    .
 B2M      OAB    CAQ    .      .
 B2M      CAX    CAQ    CAZ    .
 B2M      CAK    CAX    HAK    .
 B2M      HAK    CAK    .      .
 B2M      CAZ    CAX    CAY    .
 B2M      CAM    CAZ    CAT    .
 B2M      HAM    CAM    .      .
 B2M      CAT    CAM    CAH    .
 B2M      BRAF   CAT    .      .
 B2M      CAH    CAT    CAI    .
 B2M      HAH    CAH    .      .
 B2M      CAI    CAH    HAI    .
 B2M      HAI    CAI    .      .
 B2M      CAY    CAZ    NAO    .
 B2M      NAO    CAY    CAR    .
 B2M      CAR    NAO    CAA    .
 B2M      CAA    CAR    HAA    .
 B2M      HAAB   CAA    .      .
 B2M      HAAA   CAA    .      .
 B2M      HAA    CAA    .      END
 B2M      CAR    CAK    .    ADD
 B2M      CAY    CAI    .    ADD
 B2M      CAW    CAL    .    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
 B2M      CAA    CAR       single      1.506    0.020
 B2M      CAR    CAK       double      1.390    0.020
 B2M      CAR    NAO       single      1.350    0.020
 B2M      CAK    CAX       single      1.390    0.020
 B2M      NAO    CAY       double      1.350    0.020
 B2M      CAY    CAI       single      1.390    0.020
 B2M      CAY    CAZ       single      1.490    0.020
 B2M      CAI    CAH       double      1.390    0.020
 B2M      CAH    CAT       single      1.390    0.020
 B2M      BRAF   CAT       single      1.890    0.020
 B2M      CAT    CAM       double      1.390    0.020
 B2M      CAM    CAZ       single      1.390    0.020
 B2M      CAZ    CAX       double      1.490    0.020
 B2M      CAX    CAQ       single      1.500    0.020
 B2M      OAB    CAQ       double      1.220    0.020
 B2M      CAQ    NAP       single      1.330    0.020
 B2M      NAP    NAN       single      1.320    0.020
 B2M      NAN    CAG       double      1.260    0.020
 B2M      CAG    CAW       single      1.480    0.020
 B2M      CAW    CAL       double      1.390    0.020
 B2M      CAW    CAV       single      1.487    0.020
 B2M      CAL    CAS       single      1.390    0.020
 B2M      CLAD   CAS       single      1.795    0.020
 B2M      CAS    CAJ       double      1.390    0.020
 B2M      CAJ    CAU       single      1.390    0.020
 B2M      CAU    CLAE      single      1.795    0.020
 B2M      CAV    CAU       double      1.487    0.020
 B2M      OAC    CAV       single      1.362    0.020
 B2M      HAA    CAA       single      1.059    0.020
 B2M      HAAA   CAA       single      1.059    0.020
 B2M      HAAB   CAA       single      1.059    0.020
 B2M      HAK    CAK       single      1.083    0.020
 B2M      HAI    CAI       single      1.083    0.020
 B2M      HAH    CAH       single      1.083    0.020
 B2M      HAM    CAM       single      1.083    0.020
 B2M      HNAP   NAP       single      1.010    0.020
 B2M      HAG    CAG       single      1.077    0.020
 B2M      HAL    CAL       single      1.083    0.020
 B2M      HAJ    CAJ       single      1.083    0.020
 B2M      HOAC   OAC       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
 B2M      CLAE   CAU    CAJ     120.000    3.000
 B2M      CLAE   CAU    CAV     120.000    3.000
 B2M      CAJ    CAU    CAV     120.000    3.000
 B2M      CAU    CAJ    HAJ     120.000    3.000
 B2M      CAU    CAJ    CAS     120.000    3.000
 B2M      HAJ    CAJ    CAS     120.000    3.000
 B2M      CAJ    CAS    CLAD    120.000    3.000
 B2M      CAJ    CAS    CAL     120.000    3.000
 B2M      CLAD   CAS    CAL     120.000    3.000
 B2M      CAS    CAL    HAL     120.000    3.000
 B2M      CAS    CAL    CAW     120.000    3.000
 B2M      HAL    CAL    CAW     120.000    3.000
 B2M      CAU    CAV    OAC     120.000    3.000
 B2M      CAU    CAV    CAW     120.000    3.000
 B2M      OAC    CAV    CAW     120.000    3.000
 B2M      CAV    OAC    HOAC    109.470    3.000
 B2M      CAV    CAW    CAG     120.000    3.000
 B2M      CAV    CAW    CAL     120.000    3.000
 B2M      CAG    CAW    CAL     120.000    3.000
 B2M      CAW    CAG    HAG     120.000    3.000
 B2M      CAW    CAG    NAN     120.000    3.000
 B2M      HAG    CAG    NAN     120.000    3.000
 B2M      CAG    NAN    NAP     120.000    3.000
 B2M      NAN    NAP    HNAP    120.000    3.000
 B2M      NAN    NAP    CAQ     120.000    3.000
 B2M      HNAP   NAP    CAQ     120.000    3.000
 B2M      NAP    CAQ    OAB     123.000    3.000
 B2M      NAP    CAQ    CAX     120.000    3.000
 B2M      OAB    CAQ    CAX     120.500    3.000
 B2M      CAQ    CAX    CAK     120.000    3.000
 B2M      CAQ    CAX    CAZ     120.000    3.000
 B2M      CAK    CAX    CAZ     120.000    3.000
 B2M      CAX    CAK    HAK     120.000    3.000
 B2M      CAX    CAK    CAR     120.000    3.000
 B2M      HAK    CAK    CAR     120.000    3.000
 B2M      CAX    CAZ    CAM     120.000    3.000
 B2M      CAX    CAZ    CAY     120.000    3.000
 B2M      CAM    CAZ    CAY     120.000    3.000
 B2M      CAZ    CAM    HAM     120.000    3.000
 B2M      CAZ    CAM    CAT     120.000    3.000
 B2M      HAM    CAM    CAT     120.000    3.000
 B2M      CAM    CAT    BRAF    120.000    3.000
 B2M      CAM    CAT    CAH     120.000    3.000
 B2M      BRAF   CAT    CAH     120.000    3.000
 B2M      CAT    CAH    HAH     120.000    3.000
 B2M      CAT    CAH    CAI     120.000    3.000
 B2M      HAH    CAH    CAI     120.000    3.000
 B2M      CAH    CAI    HAI     120.000    3.000
 B2M      CAH    CAI    CAY     120.000    3.000
 B2M      HAI    CAI    CAY     120.000    3.000
 B2M      CAZ    CAY    NAO     120.000    3.000
 B2M      CAZ    CAY    CAI     120.000    3.000
 B2M      NAO    CAY    CAI     120.000    3.000
 B2M      CAY    NAO    CAR     120.000    3.000
 B2M      NAO    CAR    CAA     120.000    3.000
 B2M      NAO    CAR    CAK     120.000    3.000
 B2M      CAA    CAR    CAK     120.000    3.000
 B2M      CAR    CAA    HAAB    109.470    3.000
 B2M      CAR    CAA    HAAA    109.470    3.000
 B2M      CAR    CAA    HAA     109.470    3.000
 B2M      HAAB   CAA    HAAA    109.470    3.000
 B2M      HAAB   CAA    HAA     109.470    3.000
 B2M      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
 B2M      CONST_1  CLAE   CAU    CAJ    CAS      180.000    0.000   0
 B2M      CONST_2  CAU    CAJ    CAS    CAL        0.000    0.000   0
 B2M      CONST_3  CAJ    CAS    CAL    CAW        0.000    0.000   0
 B2M      CONST_4  CLAE   CAU    CAV    CAW      180.000    0.000   0
 B2M      var_1    CAU    CAV    OAC    HOAC     -84.818   20.000   1
 B2M      CONST_5  CAU    CAV    CAW    CAG      180.000    0.000   0
 B2M      CONST_6  CAV    CAW    CAL    CAS        0.000    0.000   0
 B2M      var_2    CAV    CAW    CAG    NAN     -152.862   20.000   1
 B2M      CONST_7  CAW    CAG    NAN    NAP        9.994    0.000   0
 B2M      var_3    CAG    NAN    NAP    CAQ     -174.088   20.000   1
 B2M      CONST_8  NAN    NAP    CAQ    CAX      180.000    0.000   0
 B2M      var_4    NAP    CAQ    CAX    CAZ      174.148   20.000   1
 B2M      CONST_9  CAQ    CAX    CAK    CAR      180.000    0.000   0
 B2M      CONST_10 CAQ    CAX    CAZ    CAY      180.000    0.000   0
 B2M      CONST_11 CAX    CAZ    CAM    CAT      180.000    0.000   0
 B2M      CONST_12 CAZ    CAM    CAT    CAH        0.000    0.000   0
 B2M      CONST_13 CAM    CAT    CAH    CAI        0.000    0.000   0
 B2M      CONST_14 CAT    CAH    CAI    CAY        0.000    0.000   0
 B2M      CONST_15 CAX    CAZ    CAY    NAO        0.000    0.000   0
 B2M      CONST_16 CAZ    CAY    CAI    CAH        0.000    0.000   0
 B2M      CONST_17 CAZ    CAY    NAO    CAR        0.000    0.000   0
 B2M      CONST_18 CAY    NAO    CAR    CAA      180.000    0.000   0
 B2M      CONST_19 NAO    CAR    CAK    CAX        0.000    0.000   0
 B2M      var_5    NAO    CAR    CAA    HAA      -90.321   20.000   1
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
 B2M      plan-1    CAR       0.020
 B2M      plan-1    CAA       0.020
 B2M      plan-1    CAK       0.020
 B2M      plan-1    NAO       0.020
 B2M      plan-1    CAX       0.020
 B2M      plan-1    HAK       0.020
 B2M      plan-1    CAY       0.020
 B2M      plan-1    CAI       0.020
 B2M      plan-1    CAZ       0.020
 B2M      plan-1    CAH       0.020
 B2M      plan-1    CAT       0.020
 B2M      plan-1    CAM       0.020
 B2M      plan-1    HAI       0.020
 B2M      plan-1    HAH       0.020
 B2M      plan-1    BRAF      0.020
 B2M      plan-1    HAM       0.020
 B2M      plan-1    CAQ       0.020
 B2M      plan-2    CAQ       0.020
 B2M      plan-2    CAX       0.020
 B2M      plan-2    OAB       0.020
 B2M      plan-2    NAP       0.020
 B2M      plan-2    HNAP      0.020
 B2M      plan-3    NAP       0.020
 B2M      plan-3    CAQ       0.020
 B2M      plan-3    NAN       0.020
 B2M      plan-3    HNAP      0.020
 B2M      plan-4    NAN       0.020
 B2M      plan-4    NAP       0.020
 B2M      plan-4    CAG       0.020
 B2M      plan-4    CAW       0.020
 B2M      plan-4    HAG       0.020
 B2M      plan-4    HNAP      0.020
 B2M      plan-5    CAW       0.020
 B2M      plan-5    CAG       0.020
 B2M      plan-5    CAL       0.020
 B2M      plan-5    CAV       0.020
 B2M      plan-5    CAS       0.020
 B2M      plan-5    CAJ       0.020
 B2M      plan-5    CAU       0.020
 B2M      plan-5    HAL       0.020
 B2M      plan-5    CLAD      0.020
 B2M      plan-5    HAJ       0.020
 B2M      plan-5    CLAE      0.020
 B2M      plan-5    OAC       0.020
 B2M      plan-5    HAG       0.020
# ------------------------------------------------------
