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
12B      12B 'BENZO[CD]INDOL-2(1H)-ONE            ' non-polymer        20  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_12B
#
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
 12B           OAL    O    O         0.000      0.000    0.000    0.000
 12B           CAG    C    CR5       0.000     -1.172    0.328    0.001
 12B           NAE    N    NR15      0.000     -1.646    1.601    0.000
 12B           HAE    H    H         0.000     -1.053    2.456   -0.001
 12B           CAB    C    CR56      0.000     -3.036    1.599    0.000
 12B           CAC    C    CR56      0.000     -2.323   -0.584   -0.006
 12B           CAA    C    CR56      0.000     -3.437    0.267    0.001
 12B           CAH    C    CR16      0.000     -2.579   -1.944    0.002
 12B           HAH    H    H         0.000     -1.759   -2.651    0.009
 12B           CAM    C    CR16      0.000     -3.897   -2.399    0.001
 12B           HAM    H    H         0.000     -4.073   -3.468    0.001
 12B           CAI    C    CR16      0.000     -4.978   -1.560    0.001
 12B           HAI    H    H         0.000     -5.985   -1.960    0.001
 12B           CAD    C    CR66      0.000     -4.762   -0.171    0.001
 12B           CAJ    C    CR16      0.000     -5.762    0.816    0.002
 12B           HAJ    H    H         0.000     -6.810    0.543    0.002
 12B           CAK    C    CR16      0.000     -5.380    2.131    0.002
 12B           HAK    H    H         0.000     -6.152    2.890    0.002
 12B           CAF    C    CR16      0.000     -4.048    2.541    0.001
 12B           HAF    H    H         0.000     -3.806    3.597    0.001
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
 12B      OAL    n/a    CAG    START
 12B      CAG    OAL    CAC    .
 12B      NAE    CAG    CAB    .
 12B      HAE    NAE    .      .
 12B      CAB    NAE    .      .
 12B      CAC    CAG    CAH    .
 12B      CAA    CAC    .      .
 12B      CAH    CAC    CAM    .
 12B      HAH    CAH    .      .
 12B      CAM    CAH    CAI    .
 12B      HAM    CAM    .      .
 12B      CAI    CAM    CAD    .
 12B      HAI    CAI    .      .
 12B      CAD    CAI    CAJ    .
 12B      CAJ    CAD    CAK    .
 12B      HAJ    CAJ    .      .
 12B      CAK    CAJ    CAF    .
 12B      HAK    CAK    .      .
 12B      CAF    CAK    HAF    .
 12B      HAF    CAF    .      END
 12B      CAA    CAB    .    ADD
 12B      CAA    CAD    .    ADD
 12B      CAB    CAF    .    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
 12B      CAA    CAB       single      1.490    0.020
 12B      CAA    CAD       double      1.390    0.020
 12B      CAA    CAC       single      1.490    0.020
 12B      CAB    CAF       double      1.390    0.020
 12B      CAB    NAE       single      1.340    0.020
 12B      CAF    CAK       single      1.390    0.020
 12B      HAF    CAF       single      1.083    0.020
 12B      CAK    CAJ       double      1.390    0.020
 12B      HAK    CAK       single      1.083    0.020
 12B      CAJ    CAD       single      1.390    0.020
 12B      HAJ    CAJ       single      1.083    0.020
 12B      CAD    CAI       single      1.390    0.020
 12B      CAI    CAM       double      1.390    0.020
 12B      HAI    CAI       single      1.083    0.020
 12B      CAM    CAH       single      1.390    0.020
 12B      HAM    CAM       single      1.083    0.020
 12B      CAH    CAC       double      1.390    0.020
 12B      HAH    CAH       single      1.083    0.020
 12B      CAC    CAG       single      1.490    0.020
 12B      CAG    OAL       double      1.285    0.020
 12B      NAE    CAG       single      1.340    0.020
 12B      HAE    NAE       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
 12B      OAL    CAG    NAE     108.000    3.000
 12B      OAL    CAG    CAC     108.000    3.000
 12B      NAE    CAG    CAC     108.000    3.000
 12B      CAG    NAE    HAE     126.000    3.000
 12B      CAG    NAE    CAB     108.000    3.000
 12B      HAE    NAE    CAB     126.000    3.000
 12B      NAE    CAB    CAA     108.000    3.000
 12B      NAE    CAB    CAF     132.000    3.000
 12B      CAA    CAB    CAF     120.000    3.000
 12B      CAG    CAC    CAA     108.000    3.000
 12B      CAG    CAC    CAH     126.000    3.000
 12B      CAA    CAC    CAH     120.000    3.000
 12B      CAC    CAA    CAB     120.000    3.000
 12B      CAC    CAA    CAD     120.000    3.000
 12B      CAB    CAA    CAD     120.000    3.000
 12B      CAC    CAH    HAH     120.000    3.000
 12B      CAC    CAH    CAM     120.000    3.000
 12B      HAH    CAH    CAM     120.000    3.000
 12B      CAH    CAM    HAM     120.000    3.000
 12B      CAH    CAM    CAI     120.000    3.000
 12B      HAM    CAM    CAI     120.000    3.000
 12B      CAM    CAI    HAI     120.000    3.000
 12B      CAM    CAI    CAD     120.000    3.000
 12B      HAI    CAI    CAD     120.000    3.000
 12B      CAI    CAD    CAJ     120.000    3.000
 12B      CAI    CAD    CAA     120.000    3.000
 12B      CAJ    CAD    CAA     120.000    3.000
 12B      CAD    CAJ    HAJ     120.000    3.000
 12B      CAD    CAJ    CAK     120.000    3.000
 12B      HAJ    CAJ    CAK     120.000    3.000
 12B      CAJ    CAK    HAK     120.000    3.000
 12B      CAJ    CAK    CAF     120.000    3.000
 12B      HAK    CAK    CAF     120.000    3.000
 12B      CAK    CAF    HAF     120.000    3.000
 12B      CAK    CAF    CAB     120.000    3.000
 12B      HAF    CAF    CAB     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
 12B      CONST_1  OAL    CAG    NAE    CAB      180.000    0.000   0
 12B      CONST_2  CAG    NAE    CAB    CAA        0.000    0.000   0
 12B      CONST_3  NAE    CAB    CAF    CAK      180.000    0.000   0
 12B      CONST_4  OAL    CAG    CAC    CAH        0.000    0.000   0
 12B      CONST_5  CAG    CAC    CAA    CAB        0.000    0.000   0
 12B      CONST_6  CAC    CAA    CAB    NAE        0.000    0.000   0
 12B      CONST_7  CAC    CAA    CAD    CAI        0.000    0.000   0
 12B      CONST_8  CAG    CAC    CAH    CAM      180.000    0.000   0
 12B      CONST_9  CAC    CAH    CAM    CAI        0.000    0.000   0
 12B      CONST_10 CAH    CAM    CAI    CAD        0.000    0.000   0
 12B      CONST_11 CAM    CAI    CAD    CAJ      180.000    0.000   0
 12B      CONST_12 CAI    CAD    CAJ    CAK      180.000    0.000   0
 12B      CONST_13 CAD    CAJ    CAK    CAF        0.000    0.000   0
 12B      CONST_14 CAJ    CAK    CAF    CAB        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
 12B      plan-1    CAA       0.020
 12B      plan-1    CAB       0.020
 12B      plan-1    CAD       0.020
 12B      plan-1    CAC       0.020
 12B      plan-1    CAI       0.020
 12B      plan-1    CAM       0.020
 12B      plan-1    CAH       0.020
 12B      plan-1    CAF       0.020
 12B      plan-1    NAE       0.020
 12B      plan-1    CAG       0.020
 12B      plan-1    CAK       0.020
 12B      plan-1    HAF       0.020
 12B      plan-1    CAJ       0.020
 12B      plan-1    HAK       0.020
 12B      plan-1    HAJ       0.020
 12B      plan-1    HAI       0.020
 12B      plan-1    HAM       0.020
 12B      plan-1    HAH       0.020
 12B      plan-1    OAL       0.020
 12B      plan-1    HAE       0.020
# ------------------------------------------------------
