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
D1X      D1X '2,6-dioxo-1,2,3,6-tetrahydropyridine' non-polymer        15  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D1X
#
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
 D1X           OAD    O    O         0.000      0.000    0.000    0.000
 D1X           CAI    C    CR6       0.000     -1.111   -0.492   -0.001
 D1X           NAG    N    NR16      0.000     -1.224   -1.827    0.000
 D1X           HNAG   H    H         0.000     -0.360   -2.406    0.003
 D1X           CAK    C    CR6       0.000     -2.421   -2.443   -0.004
 D1X           OAB    O    O         0.000     -2.487   -3.654   -0.003
 D1X           CAF    C    CH2       0.000     -3.681   -1.608   -0.001
 D1X           HAF    H    H         0.000     -4.227   -1.918    0.892
 D1X           HAFA   H    H         0.000     -4.232   -1.919   -0.890
 D1X           CAJ    C    CR6       0.000     -3.527   -0.102   -0.002
 D1X           CAE    C    CR16      0.000     -2.279    0.404   -0.005
 D1X           HAE    H    H         0.000     -2.134    1.477   -0.010
 D1X           CAH    C    C         0.000     -4.707    0.783    0.001
 D1X           OAA    O    OC       -0.500     -5.857    0.292    0.004
 D1X           OAC    O    OC       -0.500     -4.557    2.025    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
 D1X      OAD    n/a    CAI    START
 D1X      CAI    OAD    NAG    .
 D1X      NAG    CAI    CAK    .
 D1X      HNAG   NAG    .      .
 D1X      CAK    NAG    CAF    .
 D1X      OAB    CAK    .      .
 D1X      CAF    CAK    CAJ    .
 D1X      HAF    CAF    .      .
 D1X      HAFA   CAF    .      .
 D1X      CAJ    CAF    CAH    .
 D1X      CAE    CAJ    HAE    .
 D1X      HAE    CAE    .      .
 D1X      CAH    CAJ    OAC    .
 D1X      OAA    CAH    .      .
 D1X      OAC    CAH    .      END
 D1X      CAE    CAI    .    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
 D1X      OAA    CAH       deloc       1.250    0.020
 D1X      OAB    CAK       double      1.250    0.020
 D1X      OAC    CAH       deloc       1.250    0.020
 D1X      CAI    OAD       double      1.250    0.020
 D1X      CAE    CAI       single      1.390    0.020
 D1X      CAE    CAJ       double      1.390    0.020
 D1X      HAE    CAE       single      1.083    0.020
 D1X      CAF    CAK       single      1.511    0.020
 D1X      CAJ    CAF       single      1.511    0.020
 D1X      HAF    CAF       single      1.092    0.020
 D1X      HAFA   CAF       single      1.092    0.020
 D1X      CAK    NAG       single      1.337    0.020
 D1X      NAG    CAI       single      1.337    0.020
 D1X      HNAG   NAG       single      1.040    0.020
 D1X      CAH    CAJ       single      1.500    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
 D1X      OAD    CAI    NAG     120.000    3.000
 D1X      OAD    CAI    CAE     120.000    3.000
 D1X      NAG    CAI    CAE     120.000    3.000
 D1X      CAI    NAG    HNAG    120.000    3.000
 D1X      CAI    NAG    CAK     120.000    3.000
 D1X      HNAG   NAG    CAK     120.000    3.000
 D1X      NAG    CAK    OAB     120.000    3.000
 D1X      NAG    CAK    CAF     120.000    3.000
 D1X      OAB    CAK    CAF     120.000    3.000
 D1X      CAK    CAF    HAF     109.470    3.000
 D1X      CAK    CAF    HAFA    109.470    3.000
 D1X      CAK    CAF    CAJ     109.470    3.000
 D1X      HAF    CAF    HAFA    107.900    3.000
 D1X      HAF    CAF    CAJ     109.470    3.000
 D1X      HAFA   CAF    CAJ     109.470    3.000
 D1X      CAF    CAJ    CAE     120.000    3.000
 D1X      CAF    CAJ    CAH     120.000    3.000
 D1X      CAE    CAJ    CAH     120.000    3.000
 D1X      CAJ    CAE    HAE     120.000    3.000
 D1X      CAJ    CAE    CAI     120.000    3.000
 D1X      HAE    CAE    CAI     120.000    3.000
 D1X      CAJ    CAH    OAA     120.000    3.000
 D1X      CAJ    CAH    OAC     120.000    3.000
 D1X      OAA    CAH    OAC     123.000    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
 D1X      CONST_1  OAD    CAI    NAG    CAK      180.000    0.000   0
 D1X      CONST_2  CAI    NAG    CAK    CAF        0.000    0.000   0
 D1X      CONST_3  NAG    CAK    CAF    CAJ        0.000    0.000   0
 D1X      CONST_4  CAK    CAF    CAJ    CAH      180.000    0.000   0
 D1X      CONST_5  CAF    CAJ    CAE    CAI        0.000    0.000   0
 D1X      CONST_6  CAJ    CAE    CAI    OAD      180.000    0.000   0
 D1X      var_1    CAF    CAJ    CAH    OAC      179.963   20.000   1
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
 D1X      plan-1    CAE       0.020
 D1X      plan-1    CAI       0.020
 D1X      plan-1    CAJ       0.020
 D1X      plan-1    HAE       0.020
 D1X      plan-1    CAF       0.020
 D1X      plan-1    NAG       0.020
 D1X      plan-1    CAK       0.020
 D1X      plan-1    HNAG      0.020
 D1X      plan-1    OAD       0.020
 D1X      plan-1    CAH       0.020
 D1X      plan-1    OAB       0.020
 D1X      plan-2    CAH       0.020
 D1X      plan-2    OAA       0.020
 D1X      plan-2    OAC       0.020
 D1X      plan-2    CAJ       0.020
# ------------------------------------------------------
