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
1DR      1DR '1,10-dihydropyrrolo[2,3-a]carbazole-' non-polymer        28  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1DR
#
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
 1DR           OAR    O    O         0.000      0.000    0.000    0.000
 1DR           CAQ    C    C1        0.000     -1.071    0.573    0.001
 1DR           HAQ    H    H         0.000     -1.106    1.649    0.001
 1DR           CAN    C    CR5       0.000     -2.275   -0.176    0.001
 1DR           CAO    C    CR15      0.000     -2.395   -1.550    0.000
 1DR           HAO    H    H         0.000     -1.569   -2.249   -0.001
 1DR           NAP    N    NR15      0.000     -3.699   -1.887    0.001
 1DR           HNAP   H    H         0.000     -4.057   -2.864    0.001
 1DR           CAM    C    CR56      0.000     -4.494   -0.759    0.002
 1DR           CAH    C    CR56      0.000     -5.882   -0.571    0.000
 1DR           NAI    N    NR15      0.000     -6.942   -1.461    0.004
 1DR           HNAI   H    H         0.000     -6.848   -2.497    0.010
 1DR           CAA    C    CR56      0.000     -8.142   -0.775   -0.001
 1DR           CAL    C    CR56      0.000     -3.651    0.358    0.002
 1DR           CAK    C    CR16      0.000     -4.184    1.650    0.002
 1DR           HAK    H    H         0.000     -3.523    2.508    0.002
 1DR           CAJ    C    CR16      0.000     -5.534    1.833    0.001
 1DR           HAJ    H    H         0.000     -5.942    2.836    0.001
 1DR           CAG    C    CR56      0.000     -6.395    0.730    0.001
 1DR           CAF    C    CR56      0.000     -7.864    0.600    0.000
 1DR           CAE    C    CR16      0.000     -8.907    1.523   -0.002
 1DR           HAE    H    H         0.000     -8.693    2.585   -0.002
 1DR           CAD    C    CR16      0.000    -10.213    1.081   -0.002
 1DR           HAD    H    H         0.000    -11.025    1.796   -0.002
 1DR           CAC    C    CR16      0.000    -10.489   -0.278   -0.002
 1DR           HAC    H    H         0.000    -11.518   -0.617   -0.002
 1DR           CAB    C    CR16      0.000     -9.466   -1.202   -0.002
 1DR           HAB    H    H         0.000     -9.693   -2.261   -0.002
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
 1DR      OAR    n/a    CAQ    START
 1DR      CAQ    OAR    CAN    .
 1DR      HAQ    CAQ    .      .
 1DR      CAN    CAQ    CAL    .
 1DR      CAO    CAN    NAP    .
 1DR      HAO    CAO    .      .
 1DR      NAP    CAO    CAM    .
 1DR      HNAP   NAP    .      .
 1DR      CAM    NAP    CAH    .
 1DR      CAH    CAM    NAI    .
 1DR      NAI    CAH    CAA    .
 1DR      HNAI   NAI    .      .
 1DR      CAA    NAI    .      .
 1DR      CAL    CAN    CAK    .
 1DR      CAK    CAL    CAJ    .
 1DR      HAK    CAK    .      .
 1DR      CAJ    CAK    CAG    .
 1DR      HAJ    CAJ    .      .
 1DR      CAG    CAJ    CAF    .
 1DR      CAF    CAG    CAE    .
 1DR      CAE    CAF    CAD    .
 1DR      HAE    CAE    .      .
 1DR      CAD    CAE    CAC    .
 1DR      HAD    CAD    .      .
 1DR      CAC    CAD    CAB    .
 1DR      HAC    CAC    .      .
 1DR      CAB    CAC    HAB    .
 1DR      HAB    CAB    .      END
 1DR      CAA    CAB    .    ADD
 1DR      CAA    CAF    .    ADD
 1DR      CAG    CAH    .    ADD
 1DR      CAL    CAM    .    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
 1DR      CAA    CAB       double      1.390    0.020
 1DR      CAA    CAF       single      1.490    0.020
 1DR      CAA    NAI       single      1.340    0.020
 1DR      CAB    CAC       single      1.390    0.020
 1DR      CAC    CAD       double      1.390    0.020
 1DR      CAD    CAE       single      1.390    0.020
 1DR      CAE    CAF       double      1.390    0.020
 1DR      CAF    CAG       single      1.490    0.020
 1DR      CAG    CAH       double      1.490    0.020
 1DR      CAG    CAJ       single      1.390    0.020
 1DR      NAI    CAH       single      1.340    0.020
 1DR      CAH    CAM       single      1.490    0.020
 1DR      CAJ    CAK       double      1.390    0.020
 1DR      CAK    CAL       single      1.390    0.020
 1DR      CAL    CAM       double      1.490    0.020
 1DR      CAL    CAN       single      1.490    0.020
 1DR      CAM    NAP       single      1.340    0.020
 1DR      CAO    CAN       double      1.387    0.020
 1DR      CAN    CAQ       single      1.483    0.020
 1DR      NAP    CAO       single      1.350    0.020
 1DR      CAQ    OAR       double      1.220    0.020
 1DR      HAB    CAB       single      1.083    0.020
 1DR      HAC    CAC       single      1.083    0.020
 1DR      HAD    CAD       single      1.083    0.020
 1DR      HAE    CAE       single      1.083    0.020
 1DR      HNAI   NAI       single      1.040    0.020
 1DR      HAJ    CAJ       single      1.083    0.020
 1DR      HAK    CAK       single      1.083    0.020
 1DR      HAO    CAO       single      1.083    0.020
 1DR      HNAP   NAP       single      1.040    0.020
 1DR      HAQ    CAQ       single      1.077    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
 1DR      OAR    CAQ    HAQ     123.000    3.000
 1DR      OAR    CAQ    CAN     120.000    3.000
 1DR      HAQ    CAQ    CAN     120.000    3.000
 1DR      CAQ    CAN    CAO     108.000    3.000
 1DR      CAQ    CAN    CAL     108.000    3.000
 1DR      CAO    CAN    CAL     108.000    3.000
 1DR      CAN    CAO    HAO     126.000    3.000
 1DR      CAN    CAO    NAP     108.000    3.000
 1DR      HAO    CAO    NAP     126.000    3.000
 1DR      CAO    NAP    HNAP    126.000    3.000
 1DR      CAO    NAP    CAM     108.000    3.000
 1DR      HNAP   NAP    CAM     126.000    3.000
 1DR      NAP    CAM    CAH     108.000    3.000
 1DR      NAP    CAM    CAL     108.000    3.000
 1DR      CAH    CAM    CAL     120.000    3.000
 1DR      CAM    CAH    NAI     108.000    3.000
 1DR      CAM    CAH    CAG     120.000    3.000
 1DR      NAI    CAH    CAG     108.000    3.000
 1DR      CAH    NAI    HNAI    126.000    3.000
 1DR      CAH    NAI    CAA     108.000    3.000
 1DR      HNAI   NAI    CAA     126.000    3.000
 1DR      NAI    CAA    CAB     132.000    3.000
 1DR      NAI    CAA    CAF     108.000    3.000
 1DR      CAB    CAA    CAF     120.000    3.000
 1DR      CAN    CAL    CAK     126.000    3.000
 1DR      CAN    CAL    CAM     108.000    3.000
 1DR      CAK    CAL    CAM     120.000    3.000
 1DR      CAL    CAK    HAK     120.000    3.000
 1DR      CAL    CAK    CAJ     120.000    3.000
 1DR      HAK    CAK    CAJ     120.000    3.000
 1DR      CAK    CAJ    HAJ     120.000    3.000
 1DR      CAK    CAJ    CAG     120.000    3.000
 1DR      HAJ    CAJ    CAG     120.000    3.000
 1DR      CAJ    CAG    CAF     120.000    3.000
 1DR      CAJ    CAG    CAH     120.000    3.000
 1DR      CAF    CAG    CAH     120.000    3.000
 1DR      CAG    CAF    CAE     120.000    3.000
 1DR      CAG    CAF    CAA     120.000    3.000
 1DR      CAE    CAF    CAA     120.000    3.000
 1DR      CAF    CAE    HAE     120.000    3.000
 1DR      CAF    CAE    CAD     120.000    3.000
 1DR      HAE    CAE    CAD     120.000    3.000
 1DR      CAE    CAD    HAD     120.000    3.000
 1DR      CAE    CAD    CAC     120.000    3.000
 1DR      HAD    CAD    CAC     120.000    3.000
 1DR      CAD    CAC    HAC     120.000    3.000
 1DR      CAD    CAC    CAB     120.000    3.000
 1DR      HAC    CAC    CAB     120.000    3.000
 1DR      CAC    CAB    HAB     120.000    3.000
 1DR      CAC    CAB    CAA     120.000    3.000
 1DR      HAB    CAB    CAA     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
 1DR      var_1    OAR    CAQ    CAN    CAL     -179.987   20.000   1
 1DR      CONST_1  CAQ    CAN    CAO    NAP      180.000    0.000   0
 1DR      CONST_2  CAN    CAO    NAP    CAM        0.000    0.000   0
 1DR      CONST_3  CAO    NAP    CAM    CAH      180.000    0.000   0
 1DR      CONST_4  NAP    CAM    CAH    NAI        0.000    0.000   0
 1DR      CONST_5  CAM    CAH    NAI    CAA      180.000    0.000   0
 1DR      CONST_6  CAH    NAI    CAA    CAB      180.000    0.000   0
 1DR      CONST_7  NAI    CAA    CAB    CAC      180.000    0.000   0
 1DR      CONST_8  NAI    CAA    CAF    CAG        0.000    0.000   0
 1DR      CONST_9  CAQ    CAN    CAL    CAK        0.000    0.000   0
 1DR      CONST_10 CAN    CAL    CAM    NAP        0.000    0.000   0
 1DR      CONST_11 CAN    CAL    CAK    CAJ      180.000    0.000   0
 1DR      CONST_12 CAL    CAK    CAJ    CAG        0.000    0.000   0
 1DR      CONST_13 CAK    CAJ    CAG    CAF      180.000    0.000   0
 1DR      CONST_14 CAJ    CAG    CAH    CAM        0.000    0.000   0
 1DR      CONST_15 CAJ    CAG    CAF    CAE        0.000    0.000   0
 1DR      CONST_16 CAG    CAF    CAE    CAD      180.000    0.000   0
 1DR      CONST_17 CAF    CAE    CAD    CAC        0.000    0.000   0
 1DR      CONST_18 CAE    CAD    CAC    CAB        0.000    0.000   0
 1DR      CONST_19 CAD    CAC    CAB    CAA        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
 1DR      plan-1    CAA       0.020
 1DR      plan-1    CAB       0.020
 1DR      plan-1    CAF       0.020
 1DR      plan-1    NAI       0.020
 1DR      plan-1    CAC       0.020
 1DR      plan-1    HAB       0.020
 1DR      plan-1    CAD       0.020
 1DR      plan-1    CAE       0.020
 1DR      plan-1    HAC       0.020
 1DR      plan-1    HAD       0.020
 1DR      plan-1    HAE       0.020
 1DR      plan-1    CAG       0.020
 1DR      plan-1    CAH       0.020
 1DR      plan-1    CAJ       0.020
 1DR      plan-1    CAK       0.020
 1DR      plan-1    CAM       0.020
 1DR      plan-1    HNAI      0.020
 1DR      plan-1    HAJ       0.020
 1DR      plan-1    CAL       0.020
 1DR      plan-1    HAK       0.020
 1DR      plan-1    CAN       0.020
 1DR      plan-1    CAO       0.020
 1DR      plan-1    NAP       0.020
 1DR      plan-1    CAQ       0.020
 1DR      plan-1    HAO       0.020
 1DR      plan-1    HNAP      0.020
 1DR      plan-1    HAQ       0.020
 1DR      plan-2    CAQ       0.020
 1DR      plan-2    CAN       0.020
 1DR      plan-2    OAR       0.020
 1DR      plan-2    HAQ       0.020
# ------------------------------------------------------
