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
18N      18N '1H-benzo[de]isoquinoline-1,3(2H)-dio' non-polymer        22  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_18N
#
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
 18N           OAA    O    O         0.000      0.000    0.000    0.000
 18N           CAJ    C    CR6       0.000     -1.102    0.514    0.002
 18N           CAM    C    CR66      0.000     -2.303   -0.333    0.001
 18N           NAI    N    NR16      0.000     -1.214    1.856    0.005
 18N           HNAI   H    H         0.000     -0.348    2.431    0.010
 18N           CAK    C    CR6       0.000     -2.408    2.480    0.002
 18N           OAB    O    O         0.000     -2.453    3.696    0.001
 18N           CAN    C    CR66      0.000     -3.654    1.702    0.002
 18N           CAO    C    CR66      0.000     -3.573    0.290    0.003
 18N           CAH    C    CR16      0.000     -4.904    2.304   -0.001
 18N           HAH    H    H         0.000     -4.983    3.384   -0.001
 18N           CAD    C    CR16      0.000     -6.054    1.524   -0.003
 18N           HAD    H    H         0.000     -7.022    2.010   -0.005
 18N           CAF    C    CR16      0.000     -5.995    0.160   -0.001
 18N           HAF    H    H         0.000     -6.908   -0.422   -0.002
 18N           CAL    C    CR66      0.000     -4.748   -0.489    0.001
 18N           CAE    C    CR16      0.000     -4.633   -1.891    0.000
 18N           HAE    H    H         0.000     -5.524   -2.507    0.000
 18N           CAC    C    CR16      0.000     -3.399   -2.475   -0.002
 18N           HAC    H    H         0.000     -3.327   -3.556   -0.003
 18N           CAG    C    CR16      0.000     -2.234   -1.718   -0.002
 18N           HAG    H    H         0.000     -1.269   -2.211   -0.004
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
 18N      OAA    n/a    CAJ    START
 18N      CAJ    OAA    NAI    .
 18N      CAM    CAJ    .      .
 18N      NAI    CAJ    CAK    .
 18N      HNAI   NAI    .      .
 18N      CAK    NAI    CAN    .
 18N      OAB    CAK    .      .
 18N      CAN    CAK    CAH    .
 18N      CAO    CAN    .      .
 18N      CAH    CAN    CAD    .
 18N      HAH    CAH    .      .
 18N      CAD    CAH    CAF    .
 18N      HAD    CAD    .      .
 18N      CAF    CAD    CAL    .
 18N      HAF    CAF    .      .
 18N      CAL    CAF    CAE    .
 18N      CAE    CAL    CAC    .
 18N      HAE    CAE    .      .
 18N      CAC    CAE    CAG    .
 18N      HAC    CAC    .      .
 18N      CAG    CAC    HAG    .
 18N      HAG    CAG    .      END
 18N      CAO    CAM    .    ADD
 18N      CAO    CAL    .    ADD
 18N      CAM    CAG    .    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
 18N      CAO    CAM       double      1.490    0.020
 18N      CAO    CAL       single      1.490    0.020
 18N      CAO    CAN       single      1.490    0.020
 18N      CAM    CAG       single      1.390    0.020
 18N      CAM    CAJ       single      1.490    0.020
 18N      CAG    CAC       double      1.390    0.020
 18N      HAG    CAG       single      1.083    0.020
 18N      CAC    CAE       single      1.390    0.020
 18N      HAC    CAC       single      1.083    0.020
 18N      CAE    CAL       double      1.390    0.020
 18N      HAE    CAE       single      1.083    0.020
 18N      CAL    CAF       single      1.390    0.020
 18N      CAF    CAD       double      1.390    0.020
 18N      HAF    CAF       single      1.083    0.020
 18N      CAD    CAH       single      1.390    0.020
 18N      HAD    CAD       single      1.083    0.020
 18N      CAH    CAN       double      1.390    0.020
 18N      HAH    CAH       single      1.083    0.020
 18N      CAN    CAK       single      1.490    0.020
 18N      CAK    NAI       single      1.337    0.020
 18N      OAB    CAK       double      1.250    0.020
 18N      NAI    CAJ       single      1.337    0.020
 18N      HNAI   NAI       single      1.040    0.020
 18N      CAJ    OAA       double      1.250    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
 18N      OAA    CAJ    CAM     120.000    3.000
 18N      OAA    CAJ    NAI     120.000    3.000
 18N      CAM    CAJ    NAI     120.000    3.000
 18N      CAJ    CAM    CAO     120.000    3.000
 18N      CAJ    CAM    CAG     120.000    3.000
 18N      CAO    CAM    CAG     120.000    3.000
 18N      CAJ    NAI    HNAI    120.000    3.000
 18N      CAJ    NAI    CAK     120.000    3.000
 18N      HNAI   NAI    CAK     120.000    3.000
 18N      NAI    CAK    OAB     120.000    3.000
 18N      NAI    CAK    CAN     120.000    3.000
 18N      OAB    CAK    CAN     120.000    3.000
 18N      CAK    CAN    CAO     120.000    3.000
 18N      CAK    CAN    CAH     120.000    3.000
 18N      CAO    CAN    CAH     120.000    3.000
 18N      CAN    CAO    CAM     120.000    3.000
 18N      CAN    CAO    CAL     120.000    3.000
 18N      CAM    CAO    CAL     120.000    3.000
 18N      CAN    CAH    HAH     120.000    3.000
 18N      CAN    CAH    CAD     120.000    3.000
 18N      HAH    CAH    CAD     120.000    3.000
 18N      CAH    CAD    HAD     120.000    3.000
 18N      CAH    CAD    CAF     120.000    3.000
 18N      HAD    CAD    CAF     120.000    3.000
 18N      CAD    CAF    HAF     120.000    3.000
 18N      CAD    CAF    CAL     120.000    3.000
 18N      HAF    CAF    CAL     120.000    3.000
 18N      CAF    CAL    CAE     120.000    3.000
 18N      CAF    CAL    CAO     120.000    3.000
 18N      CAE    CAL    CAO     120.000    3.000
 18N      CAL    CAE    HAE     120.000    3.000
 18N      CAL    CAE    CAC     120.000    3.000
 18N      HAE    CAE    CAC     120.000    3.000
 18N      CAE    CAC    HAC     120.000    3.000
 18N      CAE    CAC    CAG     120.000    3.000
 18N      HAC    CAC    CAG     120.000    3.000
 18N      CAC    CAG    HAG     120.000    3.000
 18N      CAC    CAG    CAM     120.000    3.000
 18N      HAG    CAG    CAM     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
 18N      CONST_1  OAA    CAJ    CAM    CAO      180.000    0.000   0
 18N      CONST_2  CAJ    CAM    CAG    CAC      180.000    0.000   0
 18N      CONST_3  OAA    CAJ    NAI    CAK      180.000    0.000   0
 18N      CONST_4  CAJ    NAI    CAK    CAN        0.000    0.000   0
 18N      CONST_5  NAI    CAK    CAN    CAH      180.000    0.000   0
 18N      CONST_6  CAK    CAN    CAO    CAM        0.000    0.000   0
 18N      CONST_7  CAN    CAO    CAM    CAJ        0.000    0.000   0
 18N      CONST_8  CAN    CAO    CAL    CAF        0.000    0.000   0
 18N      CONST_9  CAK    CAN    CAH    CAD      180.000    0.000   0
 18N      CONST_10 CAN    CAH    CAD    CAF        0.000    0.000   0
 18N      CONST_11 CAH    CAD    CAF    CAL        0.000    0.000   0
 18N      CONST_12 CAD    CAF    CAL    CAE      180.000    0.000   0
 18N      CONST_13 CAF    CAL    CAE    CAC      180.000    0.000   0
 18N      CONST_14 CAL    CAE    CAC    CAG        0.000    0.000   0
 18N      CONST_15 CAE    CAC    CAG    CAM        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
 18N      plan-1    CAO       0.020
 18N      plan-1    CAM       0.020
 18N      plan-1    CAL       0.020
 18N      plan-1    CAN       0.020
 18N      plan-1    CAF       0.020
 18N      plan-1    CAD       0.020
 18N      plan-1    CAH       0.020
 18N      plan-1    CAG       0.020
 18N      plan-1    CAJ       0.020
 18N      plan-1    CAK       0.020
 18N      plan-1    NAI       0.020
 18N      plan-1    CAC       0.020
 18N      plan-1    HAG       0.020
 18N      plan-1    CAE       0.020
 18N      plan-1    HAC       0.020
 18N      plan-1    HAE       0.020
 18N      plan-1    HAF       0.020
 18N      plan-1    HAD       0.020
 18N      plan-1    HAH       0.020
 18N      plan-1    OAB       0.020
 18N      plan-1    HNAI      0.020
 18N      plan-1    OAA       0.020
# ------------------------------------------------------
