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
12Q      12Q '1-METHYLQUINOLIN-2(1H)-ONE          ' non-polymer        21  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_12Q
#
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
 12Q           OAL    O    O         0.000      0.000    0.000    0.000
 12Q           CAG    C    CR6       0.000     -1.183   -0.290    0.000
 12Q           NAC    N    NR6       0.000     -2.099    0.695    0.000
 12Q           CAH    C    CH3       0.000     -1.657    2.091    0.000
 12Q           HAH3   H    H         0.000     -2.025    2.579   -0.865
 12Q           HAH2   H    H         0.000     -2.027    2.579    0.864
 12Q           HAH1   H    H         0.000     -0.598    2.127    0.001
 12Q           CAJ    C    CR16      0.000     -1.559   -1.650    0.000
 12Q           HAJ    H    H         0.000     -0.798   -2.420    0.000
 12Q           CAE    C    CR16      0.000     -2.871   -1.997    0.000
 12Q           HAE    H    H         0.000     -3.168   -3.038    0.001
 12Q           CAB    C    CR66      0.000     -3.875   -0.932   -0.001
 12Q           CAA    C    CR66      0.000     -3.447    0.409    0.005
 12Q           CAF    C    CR16      0.000     -5.243   -1.227    0.000
 12Q           HAF    H    H         0.000     -5.577   -2.257    0.001
 12Q           CAK    C    CR16      0.000     -6.155   -0.210    0.000
 12Q           HAK    H    H         0.000     -7.213   -0.439    0.001
 12Q           CAI    C    CR16      0.000     -5.736    1.114   -0.001
 12Q           HAI    H    H         0.000     -6.473    1.908   -0.001
 12Q           CAD    C    CR16      0.000     -4.395    1.428   -0.002
 12Q           HAD    H    H         0.000     -4.079    2.464   -0.008
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
 12Q      OAL    n/a    CAG    START
 12Q      CAG    OAL    CAJ    .
 12Q      NAC    CAG    CAH    .
 12Q      CAH    NAC    HAH1   .
 12Q      HAH3   CAH    .      .
 12Q      HAH2   CAH    .      .
 12Q      HAH1   CAH    .      .
 12Q      CAJ    CAG    CAE    .
 12Q      HAJ    CAJ    .      .
 12Q      CAE    CAJ    CAB    .
 12Q      HAE    CAE    .      .
 12Q      CAB    CAE    CAF    .
 12Q      CAA    CAB    .      .
 12Q      CAF    CAB    CAK    .
 12Q      HAF    CAF    .      .
 12Q      CAK    CAF    CAI    .
 12Q      HAK    CAK    .      .
 12Q      CAI    CAK    CAD    .
 12Q      HAI    CAI    .      .
 12Q      CAD    CAI    HAD    .
 12Q      HAD    CAD    .      END
 12Q      NAC    CAA    .    ADD
 12Q      CAA    CAD    .    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
 12Q      CAH    NAC       single      1.465    0.020
 12Q      HAH1   CAH       single      1.059    0.020
 12Q      HAH2   CAH       single      1.059    0.020
 12Q      HAH3   CAH       single      1.059    0.020
 12Q      NAC    CAA       single      1.410    0.020
 12Q      NAC    CAG       single      1.410    0.020
 12Q      CAA    CAD       single      1.390    0.020
 12Q      CAA    CAB       double      1.490    0.020
 12Q      CAD    CAI       double      1.390    0.020
 12Q      HAD    CAD       single      1.083    0.020
 12Q      CAI    CAK       single      1.390    0.020
 12Q      HAI    CAI       single      1.083    0.020
 12Q      CAK    CAF       double      1.390    0.020
 12Q      HAK    CAK       single      1.083    0.020
 12Q      CAF    CAB       single      1.390    0.020
 12Q      HAF    CAF       single      1.083    0.020
 12Q      CAB    CAE       single      1.390    0.020
 12Q      CAE    CAJ       double      1.390    0.020
 12Q      HAE    CAE       single      1.083    0.020
 12Q      CAJ    CAG       single      1.390    0.020
 12Q      HAJ    CAJ       single      1.083    0.020
 12Q      CAG    OAL       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
 12Q      OAL    CAG    NAC     120.000    3.000
 12Q      OAL    CAG    CAJ     120.000    3.000
 12Q      NAC    CAG    CAJ     120.000    3.000
 12Q      CAG    NAC    CAH     120.000    3.000
 12Q      CAG    NAC    CAA     120.000    3.000
 12Q      CAH    NAC    CAA     120.000    3.000
 12Q      NAC    CAH    HAH3    109.470    3.000
 12Q      NAC    CAH    HAH2    109.470    3.000
 12Q      NAC    CAH    HAH1    109.470    3.000
 12Q      HAH3   CAH    HAH2    109.470    3.000
 12Q      HAH3   CAH    HAH1    109.470    3.000
 12Q      HAH2   CAH    HAH1    109.470    3.000
 12Q      CAG    CAJ    HAJ     120.000    3.000
 12Q      CAG    CAJ    CAE     120.000    3.000
 12Q      HAJ    CAJ    CAE     120.000    3.000
 12Q      CAJ    CAE    HAE     120.000    3.000
 12Q      CAJ    CAE    CAB     120.000    3.000
 12Q      HAE    CAE    CAB     120.000    3.000
 12Q      CAE    CAB    CAA     120.000    3.000
 12Q      CAE    CAB    CAF     120.000    3.000
 12Q      CAA    CAB    CAF     120.000    3.000
 12Q      CAB    CAA    NAC     120.000    3.000
 12Q      CAB    CAA    CAD     120.000    3.000
 12Q      NAC    CAA    CAD     120.000    3.000
 12Q      CAB    CAF    HAF     120.000    3.000
 12Q      CAB    CAF    CAK     120.000    3.000
 12Q      HAF    CAF    CAK     120.000    3.000
 12Q      CAF    CAK    HAK     120.000    3.000
 12Q      CAF    CAK    CAI     120.000    3.000
 12Q      HAK    CAK    CAI     120.000    3.000
 12Q      CAK    CAI    HAI     120.000    3.000
 12Q      CAK    CAI    CAD     120.000    3.000
 12Q      HAI    CAI    CAD     120.000    3.000
 12Q      CAI    CAD    HAD     120.000    3.000
 12Q      CAI    CAD    CAA     120.000    3.000
 12Q      HAD    CAD    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
 12Q      CONST_1  OAL    CAG    NAC    CAH        0.000    0.000   0
 12Q      CONST_2  CAG    NAC    CAA    CAB        0.000    0.000   0
 12Q      var_1    CAG    NAC    CAH    HAH1      -0.056   20.000   1
 12Q      CONST_3  OAL    CAG    CAJ    CAE      180.000    0.000   0
 12Q      CONST_4  CAG    CAJ    CAE    CAB        0.000    0.000   0
 12Q      CONST_5  CAJ    CAE    CAB    CAF      180.000    0.000   0
 12Q      CONST_6  CAE    CAB    CAA    NAC        0.000    0.000   0
 12Q      CONST_7  CAB    CAA    CAD    CAI        0.000    0.000   0
 12Q      CONST_8  CAE    CAB    CAF    CAK      180.000    0.000   0
 12Q      CONST_9  CAB    CAF    CAK    CAI        0.000    0.000   0
 12Q      CONST_10 CAF    CAK    CAI    CAD        0.000    0.000   0
 12Q      CONST_11 CAK    CAI    CAD    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
 12Q      plan-1    NAC       0.020
 12Q      plan-1    CAH       0.020
 12Q      plan-1    CAA       0.020
 12Q      plan-1    CAG       0.020
 12Q      plan-1    CAE       0.020
 12Q      plan-1    CAJ       0.020
 12Q      plan-1    CAD       0.020
 12Q      plan-1    CAB       0.020
 12Q      plan-1    CAI       0.020
 12Q      plan-1    CAK       0.020
 12Q      plan-1    CAF       0.020
 12Q      plan-1    HAD       0.020
 12Q      plan-1    HAI       0.020
 12Q      plan-1    HAK       0.020
 12Q      plan-1    HAF       0.020
 12Q      plan-1    HAE       0.020
 12Q      plan-1    HAJ       0.020
 12Q      plan-1    OAL       0.020
# ------------------------------------------------------
