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
DX8      DX8 '2-amino-6-(4-methoxyphenyl)-4-oxo-4,' non-polymer        32  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX8
#
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
 DX8           NAB    N    NS        0.000      0.000    0.000    0.000
 DX8           CAE    C    CSP       0.000     -1.136   -0.014   -0.004
 DX8           CAQ    C    CR5       0.000     -2.568   -0.034   -0.009
 DX8           CAU    C    CR56      0.000     -3.446   -0.748    0.929
 DX8           CAS    C    CR6       0.000     -3.224   -1.581    2.046
 DX8           OAD    O    O         0.000     -2.092   -1.836    2.421
 DX8           NAK    N    NR16      0.000     -4.299   -2.088    2.690
 DX8           HNAK   H    H         0.000     -4.166   -2.704    3.517
 DX8           CAN    C    CR6       0.000     -5.557   -1.792    2.258
 DX8           NAC    N    NH2       0.000     -6.631   -2.319    2.930
 DX8           HNAA   H    H         0.000     -6.487   -2.918    3.735
 DX8           HNAC   H    H         0.000     -7.575   -2.114    2.626
 DX8           NAJ    N    NRD6      0.000     -5.775   -1.018    1.220
 DX8           CAT    C    CR56      0.000     -4.759   -0.478    0.529
 DX8           NAL    N    NR15      0.000     -4.709    0.342   -0.564
 DX8           HNAL   H    H         0.000     -5.541    0.703   -1.072
 DX8           CAR    C    CR5       0.000     -3.409    0.620   -0.898
 DX8           CAP    C    CR6       0.000     -2.975    1.471   -2.021
 DX8           CAI    C    CR16      0.000     -3.601    2.700   -2.253
 DX8           HAI    H    H         0.000     -4.406    3.029   -1.609
 DX8           CAG    C    CR16      0.000     -3.191    3.491   -3.304
 DX8           HAG    H    H         0.000     -3.675    4.443   -3.484
 DX8           CAH    C    CR16      0.000     -1.940    1.048   -2.861
 DX8           HAH    H    H         0.000     -1.456    0.096   -2.687
 DX8           CAF    C    CR16      0.000     -1.537    1.847   -3.909
 DX8           HAF    H    H         0.000     -0.736    1.521   -4.560
 DX8           CAO    C    CR6       0.000     -2.158    3.070   -4.133
 DX8           OAM    O    O2        0.000     -1.758    3.854   -5.167
 DX8           CAA    C    CH3       0.000     -0.691    3.361   -5.980
 DX8           HAAB   H    H         0.000     -0.975    2.438   -6.415
 DX8           HAAA   H    H         0.000     -0.477    4.061   -6.746
 DX8           HAA    H    H         0.000      0.172    3.217   -5.382
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
 DX8      NAB    n/a    CAE    START
 DX8      CAE    NAB    CAQ    .
 DX8      CAQ    CAE    CAR    .
 DX8      CAU    CAQ    CAT    .
 DX8      CAS    CAU    NAK    .
 DX8      OAD    CAS    .      .
 DX8      NAK    CAS    CAN    .
 DX8      HNAK   NAK    .      .
 DX8      CAN    NAK    NAJ    .
 DX8      NAC    CAN    HNAC   .
 DX8      HNAA   NAC    .      .
 DX8      HNAC   NAC    .      .
 DX8      NAJ    CAN    .      .
 DX8      CAT    CAU    NAL    .
 DX8      NAL    CAT    HNAL   .
 DX8      HNAL   NAL    .      .
 DX8      CAR    CAQ    CAP    .
 DX8      CAP    CAR    CAH    .
 DX8      CAI    CAP    CAG    .
 DX8      HAI    CAI    .      .
 DX8      CAG    CAI    HAG    .
 DX8      HAG    CAG    .      .
 DX8      CAH    CAP    CAF    .
 DX8      HAH    CAH    .      .
 DX8      CAF    CAH    CAO    .
 DX8      HAF    CAF    .      .
 DX8      CAO    CAF    OAM    .
 DX8      OAM    CAO    CAA    .
 DX8      CAA    OAM    HAA    .
 DX8      HAAB   CAA    .      .
 DX8      HAAA   CAA    .      .
 DX8      HAA    CAA    .      END
 DX8      CAO    CAG    .    ADD
 DX8      CAR    NAL    .    ADD
 DX8      CAT    NAJ    .    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
 DX8      CAA    OAM       single      1.426    0.020
 DX8      OAM    CAO       single      1.370    0.020
 DX8      CAO    CAG       double      1.390    0.020
 DX8      CAO    CAF       single      1.390    0.020
 DX8      CAG    CAI       single      1.390    0.020
 DX8      CAI    CAP       double      1.390    0.020
 DX8      CAF    CAH       double      1.390    0.020
 DX8      CAH    CAP       single      1.390    0.020
 DX8      CAP    CAR       single      1.490    0.020
 DX8      CAR    NAL       single      1.340    0.020
 DX8      CAR    CAQ       double      1.490    0.020
 DX8      NAL    CAT       single      1.340    0.020
 DX8      CAT    NAJ       single      1.355    0.020
 DX8      CAT    CAU       double      1.490    0.020
 DX8      NAJ    CAN       double      1.350    0.020
 DX8      NAC    CAN       single      1.355    0.020
 DX8      CAN    NAK       single      1.337    0.020
 DX8      NAK    CAS       single      1.337    0.020
 DX8      OAD    CAS       double      1.250    0.020
 DX8      CAS    CAU       single      1.490    0.020
 DX8      CAU    CAQ       single      1.490    0.020
 DX8      CAQ    CAE       single      1.335    0.020
 DX8      CAE    NAB       triple      1.158    0.020
 DX8      HAA    CAA       single      1.059    0.020
 DX8      HAAA   CAA       single      1.059    0.020
 DX8      HAAB   CAA       single      1.059    0.020
 DX8      HAG    CAG       single      1.083    0.020
 DX8      HAI    CAI       single      1.083    0.020
 DX8      HAF    CAF       single      1.083    0.020
 DX8      HAH    CAH       single      1.083    0.020
 DX8      HNAL   NAL       single      1.040    0.020
 DX8      HNAC   NAC       single      1.010    0.020
 DX8      HNAA   NAC       single      1.010    0.020
 DX8      HNAK   NAK       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
 DX8      NAB    CAE    CAQ     180.000    3.000
 DX8      CAE    CAQ    CAU     108.000    3.000
 DX8      CAE    CAQ    CAR     108.000    3.000
 DX8      CAU    CAQ    CAR     108.000    3.000
 DX8      CAQ    CAU    CAS     132.000    3.000
 DX8      CAQ    CAU    CAT     108.000    3.000
 DX8      CAS    CAU    CAT     120.000    3.000
 DX8      CAU    CAS    OAD     120.000    3.000
 DX8      CAU    CAS    NAK     120.000    3.000
 DX8      OAD    CAS    NAK     120.000    3.000
 DX8      CAS    NAK    HNAK    120.000    3.000
 DX8      CAS    NAK    CAN     120.000    3.000
 DX8      HNAK   NAK    CAN     120.000    3.000
 DX8      NAK    CAN    NAC     120.000    3.000
 DX8      NAK    CAN    NAJ     120.000    3.000
 DX8      NAC    CAN    NAJ     120.000    3.000
 DX8      CAN    NAC    HNAA    120.000    3.000
 DX8      CAN    NAC    HNAC    120.000    3.000
 DX8      HNAA   NAC    HNAC    120.000    3.000
 DX8      CAN    NAJ    CAT     120.000    3.000
 DX8      CAU    CAT    NAL     108.000    3.000
 DX8      CAU    CAT    NAJ     120.000    3.000
 DX8      NAL    CAT    NAJ     132.000    3.000
 DX8      CAT    NAL    HNAL    126.000    3.000
 DX8      CAT    NAL    CAR     108.000    3.000
 DX8      HNAL   NAL    CAR     126.000    3.000
 DX8      CAQ    CAR    CAP     126.000    3.000
 DX8      CAQ    CAR    NAL     108.000    3.000
 DX8      CAP    CAR    NAL     108.000    3.000
 DX8      CAR    CAP    CAI     120.000    3.000
 DX8      CAR    CAP    CAH     120.000    3.000
 DX8      CAI    CAP    CAH     120.000    3.000
 DX8      CAP    CAI    HAI     120.000    3.000
 DX8      CAP    CAI    CAG     120.000    3.000
 DX8      HAI    CAI    CAG     120.000    3.000
 DX8      CAI    CAG    HAG     120.000    3.000
 DX8      CAI    CAG    CAO     120.000    3.000
 DX8      HAG    CAG    CAO     120.000    3.000
 DX8      CAP    CAH    HAH     120.000    3.000
 DX8      CAP    CAH    CAF     120.000    3.000
 DX8      HAH    CAH    CAF     120.000    3.000
 DX8      CAH    CAF    HAF     120.000    3.000
 DX8      CAH    CAF    CAO     120.000    3.000
 DX8      HAF    CAF    CAO     120.000    3.000
 DX8      CAF    CAO    OAM     120.000    3.000
 DX8      CAF    CAO    CAG     120.000    3.000
 DX8      OAM    CAO    CAG     120.000    3.000
 DX8      CAO    OAM    CAA     120.000    3.000
 DX8      OAM    CAA    HAAB    109.470    3.000
 DX8      OAM    CAA    HAAA    109.470    3.000
 DX8      OAM    CAA    HAA     109.470    3.000
 DX8      HAAB   CAA    HAAA    109.470    3.000
 DX8      HAAB   CAA    HAA     109.470    3.000
 DX8      HAAA   CAA    HAA     109.470    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
 DX8      var_1    NAB    CAE    CAQ    CAR     -148.955   20.000   1
 DX8      CONST_1  CAE    CAQ    CAU    CAT      180.000    0.000   0
 DX8      CONST_2  CAQ    CAU    CAS    NAK      180.000    0.000   0
 DX8      CONST_3  CAU    CAS    NAK    CAN        0.000    0.000   0
 DX8      CONST_4  CAS    NAK    CAN    NAJ        0.000    0.000   0
 DX8      CONST_5  NAK    CAN    NAC    HNAC    -179.940    0.000   0
 DX8      CONST_6  NAK    CAN    NAJ    CAT        0.000    0.000   0
 DX8      CONST_7  CAQ    CAU    CAT    NAL        0.000    0.000   0
 DX8      CONST_8  CAU    CAT    NAJ    CAN        0.000    0.000   0
 DX8      CONST_9  CAU    CAT    NAL    CAR        0.000    0.000   0
 DX8      CONST_10 CAE    CAQ    CAR    CAP        0.000    0.000   0
 DX8      CONST_11 CAQ    CAR    NAL    CAT        0.000    0.000   0
 DX8      var_2    CAQ    CAR    CAP    CAH       44.988   20.000   1
 DX8      CONST_12 CAR    CAP    CAI    CAG      180.000    0.000   0
 DX8      CONST_13 CAP    CAI    CAG    CAO        0.000    0.000   0
 DX8      CONST_14 CAR    CAP    CAH    CAF      180.000    0.000   0
 DX8      CONST_15 CAP    CAH    CAF    CAO        0.000    0.000   0
 DX8      CONST_16 CAH    CAF    CAO    OAM      180.000    0.000   0
 DX8      CONST_17 CAF    CAO    CAG    CAI        0.000    0.000   0
 DX8      var_3    CAF    CAO    OAM    CAA       -0.227   20.000   1
 DX8      var_4    CAO    OAM    CAA    HAA      -60.059   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
 DX8      plan-1    CAO       0.020
 DX8      plan-1    OAM       0.020
 DX8      plan-1    CAG       0.020
 DX8      plan-1    CAF       0.020
 DX8      plan-1    CAI       0.020
 DX8      plan-1    CAH       0.020
 DX8      plan-1    CAP       0.020
 DX8      plan-1    HAG       0.020
 DX8      plan-1    HAI       0.020
 DX8      plan-1    HAF       0.020
 DX8      plan-1    HAH       0.020
 DX8      plan-1    CAR       0.020
 DX8      plan-2    CAR       0.020
 DX8      plan-2    CAP       0.020
 DX8      plan-2    NAL       0.020
 DX8      plan-2    CAQ       0.020
 DX8      plan-2    CAT       0.020
 DX8      plan-2    HNAL      0.020
 DX8      plan-2    NAJ       0.020
 DX8      plan-2    CAU       0.020
 DX8      plan-2    CAN       0.020
 DX8      plan-2    NAK       0.020
 DX8      plan-2    CAS       0.020
 DX8      plan-2    NAC       0.020
 DX8      plan-2    HNAK      0.020
 DX8      plan-2    OAD       0.020
 DX8      plan-2    CAE       0.020
 DX8      plan-2    HNAA      0.020
 DX8      plan-2    HNAC      0.020
 DX8      plan-3    NAC       0.020
 DX8      plan-3    CAN       0.020
 DX8      plan-3    HNAC      0.020
 DX8      plan-3    HNAA      0.020
# ------------------------------------------------------
