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
BPU      BPU '7-bromopyrrolo[1,2-a]quinoxalin-4(5H' non-polymer        22  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BPU
#
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
 BPU           BRAB   BR   BR        0.000      0.000    0.000    0.000
 BPU           CAJ    C    CR6       0.000     -1.875    0.252    0.000
 BPU           CAD    C    CR16      0.000     -2.399    1.534    0.001
 BPU           HAD    H    H         0.000     -1.735    2.389    0.003
 BPU           CAH    C    CR16      0.000     -2.716   -0.843    0.001
 BPU           HAH    H    H         0.000     -2.302   -1.844    0.002
 BPU           CAL    C    CR66      0.000     -4.094   -0.662    0.001
 BPU           NAI    N    NR16      0.000     -4.937   -1.773    0.000
 BPU           HNAI   H    H         0.000     -4.529   -2.730   -0.001
 BPU           CAN    C    CR66      0.000     -4.620    0.629    0.000
 BPU           CAF    C    CR16      0.000     -3.766    1.724    0.000
 BPU           HAF    H    H         0.000     -4.173    2.728   -0.001
 BPU           NAO    N    NR56      0.000     -6.005    0.826    0.000
 BPU           CAG    C    CR15      0.000     -6.765    1.950    0.000
 BPU           HAG    H    H         0.000     -6.388    2.965    0.000
 BPU           CAC    C    CR15      0.000     -8.073    1.596    0.000
 BPU           HAC    H    H         0.000     -8.917    2.275    0.000
 BPU           CAM    C    CR56      0.000     -6.845   -0.268    0.000
 BPU           CAE    C    CR15      0.000     -8.142    0.199    0.000
 BPU           HAE    H    H         0.000     -9.043   -0.401    0.000
 BPU           CAK    C    CR6       0.000     -6.276   -1.616    0.000
 BPU           OAA    O    O         0.000     -7.006   -2.590    0.000
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
 BPU      BRAB   n/a    CAJ    START
 BPU      CAJ    BRAB   CAH    .
 BPU      CAD    CAJ    HAD    .
 BPU      HAD    CAD    .      .
 BPU      CAH    CAJ    CAL    .
 BPU      HAH    CAH    .      .
 BPU      CAL    CAH    CAN    .
 BPU      NAI    CAL    HNAI   .
 BPU      HNAI   NAI    .      .
 BPU      CAN    CAL    NAO    .
 BPU      CAF    CAN    HAF    .
 BPU      HAF    CAF    .      .
 BPU      NAO    CAN    CAM    .
 BPU      CAG    NAO    CAC    .
 BPU      HAG    CAG    .      .
 BPU      CAC    CAG    HAC    .
 BPU      HAC    CAC    .      .
 BPU      CAM    NAO    CAK    .
 BPU      CAE    CAM    HAE    .
 BPU      HAE    CAE    .      .
 BPU      CAK    CAM    OAA    .
 BPU      OAA    CAK    .      END
 BPU      CAC    CAE    .    ADD
 BPU      CAD    CAF    .    ADD
 BPU      NAI    CAK    .    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
 BPU      OAA    CAK       double      1.250    0.020
 BPU      CAJ    BRAB      single      1.890    0.020
 BPU      CAC    CAE       single      1.380    0.020
 BPU      CAC    CAG       double      1.380    0.020
 BPU      CAD    CAF       double      1.390    0.020
 BPU      CAD    CAJ       single      1.390    0.020
 BPU      CAE    CAM       double      1.440    0.020
 BPU      CAF    CAN       single      1.390    0.020
 BPU      CAG    NAO       single      1.337    0.020
 BPU      CAH    CAJ       double      1.390    0.020
 BPU      CAL    CAH       single      1.390    0.020
 BPU      NAI    CAK       single      1.337    0.020
 BPU      NAI    CAL       single      1.337    0.020
 BPU      CAK    CAM       single      1.490    0.020
 BPU      CAN    CAL       double      1.490    0.020
 BPU      CAM    NAO       single      1.337    0.020
 BPU      NAO    CAN       single      1.395    0.020
 BPU      HAC    CAC       single      1.083    0.020
 BPU      HAD    CAD       single      1.083    0.020
 BPU      HAE    CAE       single      1.083    0.020
 BPU      HAF    CAF       single      1.083    0.020
 BPU      HAG    CAG       single      1.083    0.020
 BPU      HAH    CAH       single      1.083    0.020
 BPU      HNAI   NAI       single      1.040    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
 BPU      BRAB   CAJ    CAD     120.000    3.000
 BPU      BRAB   CAJ    CAH     120.000    3.000
 BPU      CAD    CAJ    CAH     120.000    3.000
 BPU      CAJ    CAD    HAD     120.000    3.000
 BPU      CAJ    CAD    CAF     120.000    3.000
 BPU      HAD    CAD    CAF     120.000    3.000
 BPU      CAJ    CAH    HAH     120.000    3.000
 BPU      CAJ    CAH    CAL     120.000    3.000
 BPU      HAH    CAH    CAL     120.000    3.000
 BPU      CAH    CAL    NAI     120.000    3.000
 BPU      CAH    CAL    CAN     120.000    3.000
 BPU      NAI    CAL    CAN     120.000    3.000
 BPU      CAL    NAI    HNAI    120.000    3.000
 BPU      CAL    NAI    CAK     120.000    3.000
 BPU      HNAI   NAI    CAK     120.000    3.000
 BPU      CAL    CAN    CAF     120.000    3.000
 BPU      CAL    CAN    NAO     120.000    3.000
 BPU      CAF    CAN    NAO     120.000    3.000
 BPU      CAN    CAF    HAF     120.000    3.000
 BPU      CAN    CAF    CAD     120.000    3.000
 BPU      HAF    CAF    CAD     120.000    3.000
 BPU      CAN    NAO    CAG     120.000    3.000
 BPU      CAN    NAO    CAM     120.000    3.000
 BPU      CAG    NAO    CAM     108.000    3.000
 BPU      NAO    CAG    HAG     108.000    3.000
 BPU      NAO    CAG    CAC     108.000    3.000
 BPU      HAG    CAG    CAC     126.000    3.000
 BPU      CAG    CAC    HAC     126.000    3.000
 BPU      CAG    CAC    CAE     108.000    3.000
 BPU      HAC    CAC    CAE     126.000    3.000
 BPU      NAO    CAM    CAE     108.000    3.000
 BPU      NAO    CAM    CAK     120.000    3.000
 BPU      CAE    CAM    CAK     132.000    3.000
 BPU      CAM    CAE    HAE     108.000    3.000
 BPU      CAM    CAE    CAC     108.000    3.000
 BPU      HAE    CAE    CAC     126.000    3.000
 BPU      CAM    CAK    OAA     120.000    3.000
 BPU      CAM    CAK    NAI     120.000    3.000
 BPU      OAA    CAK    NAI     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
 BPU      CONST_1  BRAB   CAJ    CAD    CAF      180.000    0.000   0
 BPU      CONST_2  CAJ    CAD    CAF    CAN        0.000    0.000   0
 BPU      CONST_3  BRAB   CAJ    CAH    CAL      180.000    0.000   0
 BPU      CONST_4  CAJ    CAH    CAL    CAN        0.000    0.000   0
 BPU      CONST_5  CAH    CAL    NAI    CAK      180.000    0.000   0
 BPU      CONST_6  CAL    NAI    CAK    CAM        0.000    0.000   0
 BPU      CONST_7  CAH    CAL    CAN    NAO      180.000    0.000   0
 BPU      CONST_8  CAL    CAN    CAF    CAD        0.000    0.000   0
 BPU      CONST_9  CAL    CAN    NAO    CAM        0.000    0.000   0
 BPU      CONST_10 CAN    NAO    CAG    CAC      180.000    0.000   0
 BPU      CONST_11 NAO    CAG    CAC    CAE        0.000    0.000   0
 BPU      CONST_12 CAG    CAC    CAE    CAM        0.000    0.000   0
 BPU      CONST_13 CAN    NAO    CAM    CAK        0.000    0.000   0
 BPU      CONST_14 NAO    CAM    CAE    CAC        0.000    0.000   0
 BPU      CONST_15 NAO    CAM    CAK    OAA      180.000    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
 BPU      plan-1    CAC       0.020
 BPU      plan-1    CAE       0.020
 BPU      plan-1    CAG       0.020
 BPU      plan-1    HAC       0.020
 BPU      plan-1    CAM       0.020
 BPU      plan-1    HAE       0.020
 BPU      plan-1    NAO       0.020
 BPU      plan-1    HAG       0.020
 BPU      plan-1    NAI       0.020
 BPU      plan-1    CAK       0.020
 BPU      plan-1    CAL       0.020
 BPU      plan-1    HNAI      0.020
 BPU      plan-1    CAN       0.020
 BPU      plan-1    OAA       0.020
 BPU      plan-1    CAH       0.020
 BPU      plan-1    CAF       0.020
 BPU      plan-1    CAD       0.020
 BPU      plan-1    CAJ       0.020
 BPU      plan-1    HAD       0.020
 BPU      plan-1    HAF       0.020
 BPU      plan-1    HAH       0.020
 BPU      plan-1    BRAB      0.020
# ------------------------------------------------------
