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
BRK      BRK '{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IM' non-polymer        42  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BRK
#
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
 BRK           OAD    O    O         0.000      0.000    0.000    0.000
 BRK           CAR    C    C         0.000     -1.173    0.324   -0.092
 BRK           CAW    C    CR6       0.000     -1.536    1.752   -0.210
 BRK           CAL    C    CR16      0.000     -0.569    2.740   -0.010
 BRK           HAL    H    H         0.000      0.449    2.461    0.230
 BRK           CAJ    C    CR16      0.000     -0.913    4.069   -0.121
 BRK           HAJ    H    H         0.000     -0.164    4.836    0.034
 BRK           CAK    C    CR16      0.000     -2.847    2.116   -0.526
 BRK           HAK    H    H         0.000     -3.598    1.353   -0.690
 BRK           CAI    C    CR16      0.000     -3.184    3.448   -0.628
 BRK           HAI    H    H         0.000     -4.202    3.731   -0.864
 BRK           CAU    C    CR6       0.000     -2.220    4.428   -0.430
 BRK           OAP    O    O2        0.000     -2.554    5.740   -0.537
 BRK           CAB    C    CH3       0.000     -3.945    5.786   -0.858
 BRK           HAB3   H    H         0.000     -4.502    5.319   -0.087
 BRK           HAB2   H    H         0.000     -4.253    6.795   -0.954
 BRK           HAB1   H    H         0.000     -4.114    5.278   -1.772
 BRK           CAY    C    CR5       0.000     -2.178   -0.661   -0.085
 BRK           CAV    C    CR5       0.000     -2.052   -2.041   -0.135
 BRK           NAC    N    NH2       0.000     -0.809   -2.625   -0.202
 BRK           HAC2   H    H         0.000      0.022   -2.052   -0.291
 BRK           HAC1   H    H         0.000     -0.714   -3.633   -0.162
 BRK           NAM    N    NR15      0.000     -3.162   -2.800   -0.117
 BRK           HAM    H    H         0.000     -3.091   -3.836   -0.154
 BRK           CAX    C    CR5       0.000     -4.397   -2.189   -0.050
 BRK           SAQ    S    S2        0.000     -3.952   -0.459   -0.019
 BRK           NAN    N    N         0.000     -5.594   -2.738   -0.022
 BRK           CAS    C    CR6       0.000     -6.709   -1.945    0.046
 BRK           CAF    C    CR16      0.000     -6.752   -0.873    0.938
 BRK           HAF    H    H         0.000     -5.905   -0.667    1.581
 BRK           CAH    C    CR16      0.000     -7.875   -0.074    1.000
 BRK           HAH    H    H         0.000     -7.906    0.763    1.686
 BRK           CAT    C    CR6       0.000     -8.966   -0.343    0.185
 BRK           OAO    O    O2        0.000    -10.074    0.443    0.254
 BRK           CAA    C    CH3       0.000     -9.813    1.438    1.245
 BRK           HAA3   H    H         0.000     -9.627    0.969    2.176
 BRK           HAA2   H    H         0.000     -8.965    2.007    0.961
 BRK           HAA1   H    H         0.000    -10.653    2.078    1.334
 BRK           CAG    C    CR16      0.000     -8.928   -1.408   -0.703
 BRK           HAG    H    H         0.000     -9.781   -1.612   -1.339
 BRK           CAE    C    CR16      0.000     -7.807   -2.209   -0.776
 BRK           HAE    H    H         0.000     -7.778   -3.040   -1.470
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
 BRK      OAD    n/a    CAR    START
 BRK      CAR    OAD    CAY    .
 BRK      CAW    CAR    CAK    .
 BRK      CAL    CAW    CAJ    .
 BRK      HAL    CAL    .      .
 BRK      CAJ    CAL    HAJ    .
 BRK      HAJ    CAJ    .      .
 BRK      CAK    CAW    CAI    .
 BRK      HAK    CAK    .      .
 BRK      CAI    CAK    CAU    .
 BRK      HAI    CAI    .      .
 BRK      CAU    CAI    OAP    .
 BRK      OAP    CAU    CAB    .
 BRK      CAB    OAP    HAB1   .
 BRK      HAB3   CAB    .      .
 BRK      HAB2   CAB    .      .
 BRK      HAB1   CAB    .      .
 BRK      CAY    CAR    CAV    .
 BRK      CAV    CAY    NAM    .
 BRK      NAC    CAV    HAC1   .
 BRK      HAC2   NAC    .      .
 BRK      HAC1   NAC    .      .
 BRK      NAM    CAV    CAX    .
 BRK      HAM    NAM    .      .
 BRK      CAX    NAM    NAN    .
 BRK      SAQ    CAX    .      .
 BRK      NAN    CAX    CAS    .
 BRK      CAS    NAN    CAF    .
 BRK      CAF    CAS    CAH    .
 BRK      HAF    CAF    .      .
 BRK      CAH    CAF    CAT    .
 BRK      HAH    CAH    .      .
 BRK      CAT    CAH    CAG    .
 BRK      OAO    CAT    CAA    .
 BRK      CAA    OAO    HAA1   .
 BRK      HAA3   CAA    .      .
 BRK      HAA2   CAA    .      .
 BRK      HAA1   CAA    .      .
 BRK      CAG    CAT    CAE    .
 BRK      HAG    CAG    .      .
 BRK      CAE    CAG    HAE    .
 BRK      HAE    CAE    .      END
 BRK      CAU    CAJ    .    ADD
 BRK      CAY    SAQ    .    ADD
 BRK      CAS    CAE    .    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
 BRK      CAB    OAP       single      1.426    0.020
 BRK      HAB1   CAB       single      1.059    0.020
 BRK      HAB2   CAB       single      1.059    0.020
 BRK      HAB3   CAB       single      1.059    0.020
 BRK      OAP    CAU       single      1.370    0.020
 BRK      CAU    CAJ       double      1.390    0.020
 BRK      CAU    CAI       single      1.390    0.020
 BRK      CAJ    CAL       single      1.390    0.020
 BRK      HAJ    CAJ       single      1.083    0.020
 BRK      CAL    CAW       double      1.390    0.020
 BRK      HAL    CAL       single      1.083    0.020
 BRK      CAI    CAK       double      1.390    0.020
 BRK      HAI    CAI       single      1.083    0.020
 BRK      CAK    CAW       single      1.390    0.020
 BRK      HAK    CAK       single      1.083    0.020
 BRK      CAW    CAR       single      1.500    0.020
 BRK      CAR    OAD       double      1.220    0.020
 BRK      CAY    CAR       single      1.490    0.020
 BRK      CAY    SAQ       single      1.745    0.020
 BRK      CAV    CAY       double      1.490    0.020
 BRK      SAQ    CAX       single      1.745    0.020
 BRK      NAC    CAV       single      1.355    0.020
 BRK      NAM    CAV       single      1.340    0.020
 BRK      HAC1   NAC       single      1.010    0.020
 BRK      HAC2   NAC       single      1.010    0.020
 BRK      CAX    NAM       single      1.340    0.020
 BRK      HAM    NAM       single      1.040    0.020
 BRK      NAN    CAX       double      1.365    0.020
 BRK      CAS    NAN       single      1.400    0.020
 BRK      CAS    CAE       double      1.390    0.020
 BRK      CAF    CAS       single      1.390    0.020
 BRK      CAE    CAG       single      1.390    0.020
 BRK      HAE    CAE       single      1.083    0.020
 BRK      CAG    CAT       double      1.390    0.020
 BRK      HAG    CAG       single      1.083    0.020
 BRK      OAO    CAT       single      1.370    0.020
 BRK      CAT    CAH       single      1.390    0.020
 BRK      CAA    OAO       single      1.426    0.020
 BRK      HAA1   CAA       single      1.059    0.020
 BRK      HAA2   CAA       single      1.059    0.020
 BRK      HAA3   CAA       single      1.059    0.020
 BRK      CAH    CAF       double      1.390    0.020
 BRK      HAH    CAH       single      1.083    0.020
 BRK      HAF    CAF       single      1.083    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
 BRK      OAD    CAR    CAW     120.500    3.000
 BRK      OAD    CAR    CAY     120.500    3.000
 BRK      CAW    CAR    CAY     120.000    3.000
 BRK      CAR    CAW    CAL     120.000    3.000
 BRK      CAR    CAW    CAK     120.000    3.000
 BRK      CAL    CAW    CAK     120.000    3.000
 BRK      CAW    CAL    HAL     120.000    3.000
 BRK      CAW    CAL    CAJ     120.000    3.000
 BRK      HAL    CAL    CAJ     120.000    3.000
 BRK      CAL    CAJ    HAJ     120.000    3.000
 BRK      CAL    CAJ    CAU     120.000    3.000
 BRK      HAJ    CAJ    CAU     120.000    3.000
 BRK      CAW    CAK    HAK     120.000    3.000
 BRK      CAW    CAK    CAI     120.000    3.000
 BRK      HAK    CAK    CAI     120.000    3.000
 BRK      CAK    CAI    HAI     120.000    3.000
 BRK      CAK    CAI    CAU     120.000    3.000
 BRK      HAI    CAI    CAU     120.000    3.000
 BRK      CAI    CAU    OAP     120.000    3.000
 BRK      CAI    CAU    CAJ     120.000    3.000
 BRK      OAP    CAU    CAJ     120.000    3.000
 BRK      CAU    OAP    CAB     120.000    3.000
 BRK      OAP    CAB    HAB3    109.470    3.000
 BRK      OAP    CAB    HAB2    109.470    3.000
 BRK      OAP    CAB    HAB1    109.470    3.000
 BRK      HAB3   CAB    HAB2    109.470    3.000
 BRK      HAB3   CAB    HAB1    109.470    3.000
 BRK      HAB2   CAB    HAB1    109.470    3.000
 BRK      CAR    CAY    CAV     117.000    3.000
 BRK      CAR    CAY    SAQ     108.000    3.000
 BRK      CAV    CAY    SAQ     108.000    3.000
 BRK      CAY    CAV    NAC     108.000    3.000
 BRK      CAY    CAV    NAM     108.000    3.000
 BRK      NAC    CAV    NAM     108.000    3.000
 BRK      CAV    NAC    HAC2    120.000    3.000
 BRK      CAV    NAC    HAC1    120.000    3.000
 BRK      HAC2   NAC    HAC1    120.000    3.000
 BRK      CAV    NAM    HAM     126.000    3.000
 BRK      CAV    NAM    CAX     108.000    3.000
 BRK      HAM    NAM    CAX     126.000    3.000
 BRK      NAM    CAX    SAQ     108.000    3.000
 BRK      NAM    CAX    NAN     108.000    3.000
 BRK      SAQ    CAX    NAN     108.000    3.000
 BRK      CAX    SAQ    CAY      97.897    3.000
 BRK      CAX    NAN    CAS     120.000    3.000
 BRK      NAN    CAS    CAF     120.000    3.000
 BRK      NAN    CAS    CAE     120.000    3.000
 BRK      CAF    CAS    CAE     120.000    3.000
 BRK      CAS    CAF    HAF     120.000    3.000
 BRK      CAS    CAF    CAH     120.000    3.000
 BRK      HAF    CAF    CAH     120.000    3.000
 BRK      CAF    CAH    HAH     120.000    3.000
 BRK      CAF    CAH    CAT     120.000    3.000
 BRK      HAH    CAH    CAT     120.000    3.000
 BRK      CAH    CAT    OAO     120.000    3.000
 BRK      CAH    CAT    CAG     120.000    3.000
 BRK      OAO    CAT    CAG     120.000    3.000
 BRK      CAT    OAO    CAA     120.000    3.000
 BRK      OAO    CAA    HAA3    109.470    3.000
 BRK      OAO    CAA    HAA2    109.470    3.000
 BRK      OAO    CAA    HAA1    109.470    3.000
 BRK      HAA3   CAA    HAA2    109.470    3.000
 BRK      HAA3   CAA    HAA1    109.470    3.000
 BRK      HAA2   CAA    HAA1    109.470    3.000
 BRK      CAT    CAG    HAG     120.000    3.000
 BRK      CAT    CAG    CAE     120.000    3.000
 BRK      HAG    CAG    CAE     120.000    3.000
 BRK      CAG    CAE    HAE     120.000    3.000
 BRK      CAG    CAE    CAS     120.000    3.000
 BRK      HAE    CAE    CAS     120.000    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
 BRK      var_1    OAD    CAR    CAW    CAK      169.869   20.000   1
 BRK      CONST_1  CAR    CAW    CAL    CAJ      180.000    0.000   0
 BRK      CONST_2  CAW    CAL    CAJ    CAU        0.000    0.000   0
 BRK      CONST_3  CAR    CAW    CAK    CAI      180.000    0.000   0
 BRK      CONST_4  CAW    CAK    CAI    CAU        0.000    0.000   0
 BRK      CONST_5  CAK    CAI    CAU    OAP      180.000    0.000   0
 BRK      CONST_6  CAI    CAU    CAJ    CAL        0.000    0.000   0
 BRK      var_2    CAI    CAU    OAP    CAB       -0.034   20.000   1
 BRK      var_3    CAU    OAP    CAB    HAB1     -59.919   20.000   1
 BRK      var_4    OAD    CAR    CAY    CAV       -7.987   20.000   1
 BRK      CONST_7  CAR    CAY    SAQ    CAX      180.000    0.000   0
 BRK      CONST_8  CAR    CAY    CAV    NAM      180.000    0.000   0
 BRK      CONST_9  CAY    CAV    NAC    HAC1     175.040    0.000   0
 BRK      CONST_10 CAY    CAV    NAM    CAX        0.000    0.000   0
 BRK      CONST_11 CAV    NAM    CAX    NAN      180.000    0.000   0
 BRK      CONST_12 NAM    CAX    SAQ    CAY        0.000    0.000   0
 BRK      CONST_13 NAM    CAX    NAN    CAS     -179.983    0.000   0
 BRK      var_5    CAX    NAN    CAS    CAF      -45.017   20.000   1
 BRK      CONST_14 NAN    CAS    CAE    CAG      180.000    0.000   0
 BRK      CONST_15 NAN    CAS    CAF    CAH      180.000    0.000   0
 BRK      CONST_16 CAS    CAF    CAH    CAT        0.000    0.000   0
 BRK      CONST_17 CAF    CAH    CAT    CAG        0.000    0.000   0
 BRK      var_6    CAH    CAT    OAO    CAA       -0.279   20.000   1
 BRK      var_7    CAT    OAO    CAA    HAA1    -179.984   20.000   1
 BRK      CONST_18 CAH    CAT    CAG    CAE        0.000    0.000   0
 BRK      CONST_19 CAT    CAG    CAE    CAS        0.000    0.000   0
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
 BRK      plan-1    CAU       0.020
 BRK      plan-1    OAP       0.020
 BRK      plan-1    CAJ       0.020
 BRK      plan-1    CAI       0.020
 BRK      plan-1    CAL       0.020
 BRK      plan-1    CAK       0.020
 BRK      plan-1    CAW       0.020
 BRK      plan-1    HAJ       0.020
 BRK      plan-1    HAL       0.020
 BRK      plan-1    HAI       0.020
 BRK      plan-1    HAK       0.020
 BRK      plan-1    CAR       0.020
 BRK      plan-2    CAR       0.020
 BRK      plan-2    CAW       0.020
 BRK      plan-2    OAD       0.020
 BRK      plan-2    CAY       0.020
 BRK      plan-3    CAY       0.020
 BRK      plan-3    CAR       0.020
 BRK      plan-3    SAQ       0.020
 BRK      plan-3    CAV       0.020
 BRK      plan-3    NAM       0.020
 BRK      plan-3    CAX       0.020
 BRK      plan-3    NAC       0.020
 BRK      plan-3    HAM       0.020
 BRK      plan-3    NAN       0.020
 BRK      plan-3    CAS       0.020
 BRK      plan-3    HAC2      0.020
 BRK      plan-3    HAC1      0.020
 BRK      plan-4    NAC       0.020
 BRK      plan-4    CAV       0.020
 BRK      plan-4    HAC1      0.020
 BRK      plan-4    HAC2      0.020
 BRK      plan-5    CAS       0.020
 BRK      plan-5    NAN       0.020
 BRK      plan-5    CAE       0.020
 BRK      plan-5    CAF       0.020
 BRK      plan-5    CAG       0.020
 BRK      plan-5    CAT       0.020
 BRK      plan-5    CAH       0.020
 BRK      plan-5    HAE       0.020
 BRK      plan-5    HAG       0.020
 BRK      plan-5    OAO       0.020
 BRK      plan-5    HAH       0.020
 BRK      plan-5    HAF       0.020
# ------------------------------------------------------
