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
DX7      DX7 '2-amino-4-oxo-6-phenyl-4,7-dihydro-3' non-polymer        28  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX7
#
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
 DX7           NAA    N    NS        0.000      0.000    0.000    0.000
 DX7           CAD    C    CSP       0.000     -1.061   -0.022   -0.404
 DX7           CAO    C    CR5       0.000     -2.399   -0.049   -0.916
 DX7           CAS    C    CR56      0.000     -3.605   -0.510   -0.214
 DX7           CAQ    C    CR6       0.000     -3.856   -1.037    1.070
 DX7           OAC    O    O         0.000     -2.951   -1.185    1.874
 DX7           NAK    N    NR16      0.000     -5.127   -1.371    1.387
 DX7           HNAK   H    H         0.000     -5.342   -1.762    2.327
 DX7           CAM    C    CR6       0.000     -6.127   -1.199    0.477
 DX7           NAB    N    NH2       0.000     -7.407   -1.547    0.824
 DX7           HNAA   H    H         0.000     -7.603   -1.925    1.743
 DX7           HNAB   H    H         0.000     -8.166   -1.428    0.163
 DX7           NAJ    N    NRD6      0.000     -5.903   -0.710   -0.722
 DX7           CAR    C    CR56      0.000     -4.670   -0.354   -1.110
 DX7           NAL    N    NR15      0.000     -4.173    0.167   -2.272
 DX7           HNAL   H    H         0.000     -4.743    0.387   -3.113
 DX7           CAP    C    CR5       0.000     -2.819    0.359   -2.174
 DX7           CAN    C    CR6       0.000     -1.951    0.904   -3.234
 DX7           CAH    C    CR16      0.000     -2.349    2.032   -3.956
 DX7           HAH    H    H         0.000     -3.296    2.509   -3.739
 DX7           CAI    C    CR16      0.000     -0.726    0.294   -3.522
 DX7           HAI    H    H         0.000     -0.412   -0.581   -2.967
 DX7           CAG    C    CR16      0.000      0.080    0.810   -4.514
 DX7           HAG    H    H         0.000      1.030    0.339   -4.736
 DX7           CAE    C    CR16      0.000     -0.320    1.928   -5.226
 DX7           HAE    H    H         0.000      0.318    2.327   -6.004
 DX7           CAF    C    CR16      0.000     -1.531    2.537   -4.947
 DX7           HAF    H    H         0.000     -1.838    3.411   -5.507
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
 DX7      NAA    n/a    CAD    START
 DX7      CAD    NAA    CAO    .
 DX7      CAO    CAD    CAP    .
 DX7      CAS    CAO    CAR    .
 DX7      CAQ    CAS    NAK    .
 DX7      OAC    CAQ    .      .
 DX7      NAK    CAQ    CAM    .
 DX7      HNAK   NAK    .      .
 DX7      CAM    NAK    NAJ    .
 DX7      NAB    CAM    HNAB   .
 DX7      HNAA   NAB    .      .
 DX7      HNAB   NAB    .      .
 DX7      NAJ    CAM    .      .
 DX7      CAR    CAS    NAL    .
 DX7      NAL    CAR    HNAL   .
 DX7      HNAL   NAL    .      .
 DX7      CAP    CAO    CAN    .
 DX7      CAN    CAP    CAI    .
 DX7      CAH    CAN    HAH    .
 DX7      HAH    CAH    .      .
 DX7      CAI    CAN    CAG    .
 DX7      HAI    CAI    .      .
 DX7      CAG    CAI    CAE    .
 DX7      HAG    CAG    .      .
 DX7      CAE    CAG    CAF    .
 DX7      HAE    CAE    .      .
 DX7      CAF    CAE    HAF    .
 DX7      HAF    CAF    .      END
 DX7      CAH    CAF    .    ADD
 DX7      CAP    NAL    .    ADD
 DX7      CAR    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
 DX7      CAH    CAF       double      1.390    0.020
 DX7      CAH    CAN       single      1.390    0.020
 DX7      CAF    CAE       single      1.390    0.020
 DX7      CAE    CAG       double      1.390    0.020
 DX7      CAG    CAI       single      1.390    0.020
 DX7      CAI    CAN       double      1.390    0.020
 DX7      CAN    CAP       single      1.490    0.020
 DX7      CAP    NAL       single      1.340    0.020
 DX7      CAP    CAO       double      1.490    0.020
 DX7      NAL    CAR       single      1.340    0.020
 DX7      CAR    NAJ       single      1.355    0.020
 DX7      CAR    CAS       double      1.490    0.020
 DX7      NAJ    CAM       double      1.350    0.020
 DX7      NAB    CAM       single      1.355    0.020
 DX7      CAM    NAK       single      1.337    0.020
 DX7      NAK    CAQ       single      1.337    0.020
 DX7      OAC    CAQ       double      1.250    0.020
 DX7      CAQ    CAS       single      1.490    0.020
 DX7      CAS    CAO       single      1.490    0.020
 DX7      CAO    CAD       single      1.335    0.020
 DX7      CAD    NAA       triple      1.158    0.020
 DX7      HAH    CAH       single      1.083    0.020
 DX7      HAF    CAF       single      1.083    0.020
 DX7      HAE    CAE       single      1.083    0.020
 DX7      HAG    CAG       single      1.083    0.020
 DX7      HAI    CAI       single      1.083    0.020
 DX7      HNAL   NAL       single      1.040    0.020
 DX7      HNAB   NAB       single      1.010    0.020
 DX7      HNAA   NAB       single      1.010    0.020
 DX7      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
 DX7      NAA    CAD    CAO     180.000    3.000
 DX7      CAD    CAO    CAS     108.000    3.000
 DX7      CAD    CAO    CAP     108.000    3.000
 DX7      CAS    CAO    CAP     108.000    3.000
 DX7      CAO    CAS    CAQ     132.000    3.000
 DX7      CAO    CAS    CAR     108.000    3.000
 DX7      CAQ    CAS    CAR     120.000    3.000
 DX7      CAS    CAQ    OAC     120.000    3.000
 DX7      CAS    CAQ    NAK     120.000    3.000
 DX7      OAC    CAQ    NAK     120.000    3.000
 DX7      CAQ    NAK    HNAK    120.000    3.000
 DX7      CAQ    NAK    CAM     120.000    3.000
 DX7      HNAK   NAK    CAM     120.000    3.000
 DX7      NAK    CAM    NAB     120.000    3.000
 DX7      NAK    CAM    NAJ     120.000    3.000
 DX7      NAB    CAM    NAJ     120.000    3.000
 DX7      CAM    NAB    HNAA    120.000    3.000
 DX7      CAM    NAB    HNAB    120.000    3.000
 DX7      HNAA   NAB    HNAB    120.000    3.000
 DX7      CAM    NAJ    CAR     120.000    3.000
 DX7      CAS    CAR    NAL     108.000    3.000
 DX7      CAS    CAR    NAJ     120.000    3.000
 DX7      NAL    CAR    NAJ     132.000    3.000
 DX7      CAR    NAL    HNAL    126.000    3.000
 DX7      CAR    NAL    CAP     108.000    3.000
 DX7      HNAL   NAL    CAP     126.000    3.000
 DX7      CAO    CAP    CAN     126.000    3.000
 DX7      CAO    CAP    NAL     108.000    3.000
 DX7      CAN    CAP    NAL     108.000    3.000
 DX7      CAP    CAN    CAH     120.000    3.000
 DX7      CAP    CAN    CAI     120.000    3.000
 DX7      CAH    CAN    CAI     120.000    3.000
 DX7      CAN    CAH    HAH     120.000    3.000
 DX7      CAN    CAH    CAF     120.000    3.000
 DX7      HAH    CAH    CAF     120.000    3.000
 DX7      CAN    CAI    HAI     120.000    3.000
 DX7      CAN    CAI    CAG     120.000    3.000
 DX7      HAI    CAI    CAG     120.000    3.000
 DX7      CAI    CAG    HAG     120.000    3.000
 DX7      CAI    CAG    CAE     120.000    3.000
 DX7      HAG    CAG    CAE     120.000    3.000
 DX7      CAG    CAE    HAE     120.000    3.000
 DX7      CAG    CAE    CAF     120.000    3.000
 DX7      HAE    CAE    CAF     120.000    3.000
 DX7      CAE    CAF    HAF     120.000    3.000
 DX7      CAE    CAF    CAH     120.000    3.000
 DX7      HAF    CAF    CAH     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
 DX7      var_1    NAA    CAD    CAO    CAP       -0.074   20.000   1
 DX7      CONST_1  CAD    CAO    CAS    CAR      180.000    0.000   0
 DX7      CONST_2  CAO    CAS    CAQ    NAK      180.000    0.000   0
 DX7      CONST_3  CAS    CAQ    NAK    CAM        0.000    0.000   0
 DX7      CONST_4  CAQ    NAK    CAM    NAJ        0.000    0.000   0
 DX7      CONST_5  NAK    CAM    NAB    HNAB    -179.912    0.000   0
 DX7      CONST_6  NAK    CAM    NAJ    CAR        0.000    0.000   0
 DX7      CONST_7  CAO    CAS    CAR    NAL        0.000    0.000   0
 DX7      CONST_8  CAS    CAR    NAJ    CAM        0.000    0.000   0
 DX7      CONST_9  CAS    CAR    NAL    CAP        0.000    0.000   0
 DX7      CONST_10 CAD    CAO    CAP    CAN        0.000    0.000   0
 DX7      CONST_11 CAO    CAP    NAL    CAR        0.000    0.000   0
 DX7      var_2    CAO    CAP    CAN    CAI       44.742   20.000   1
 DX7      CONST_12 CAP    CAN    CAH    CAF      180.000    0.000   0
 DX7      CONST_13 CAN    CAH    CAF    CAE        0.000    0.000   0
 DX7      CONST_14 CAP    CAN    CAI    CAG      180.000    0.000   0
 DX7      CONST_15 CAN    CAI    CAG    CAE        0.000    0.000   0
 DX7      CONST_16 CAI    CAG    CAE    CAF        0.000    0.000   0
 DX7      CONST_17 CAG    CAE    CAF    CAH        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
 DX7      plan-1    CAH       0.020
 DX7      plan-1    CAF       0.020
 DX7      plan-1    CAN       0.020
 DX7      plan-1    HAH       0.020
 DX7      plan-1    CAE       0.020
 DX7      plan-1    CAG       0.020
 DX7      plan-1    CAI       0.020
 DX7      plan-1    HAF       0.020
 DX7      plan-1    HAE       0.020
 DX7      plan-1    HAG       0.020
 DX7      plan-1    HAI       0.020
 DX7      plan-1    CAP       0.020
 DX7      plan-2    CAP       0.020
 DX7      plan-2    CAN       0.020
 DX7      plan-2    NAL       0.020
 DX7      plan-2    CAO       0.020
 DX7      plan-2    CAR       0.020
 DX7      plan-2    HNAL      0.020
 DX7      plan-2    NAJ       0.020
 DX7      plan-2    CAS       0.020
 DX7      plan-2    CAM       0.020
 DX7      plan-2    NAK       0.020
 DX7      plan-2    CAQ       0.020
 DX7      plan-2    NAB       0.020
 DX7      plan-2    HNAK      0.020
 DX7      plan-2    OAC       0.020
 DX7      plan-2    CAD       0.020
 DX7      plan-2    HNAA      0.020
 DX7      plan-2    HNAB      0.020
 DX7      plan-3    NAB       0.020
 DX7      plan-3    CAM       0.020
 DX7      plan-3    HNAB      0.020
 DX7      plan-3    HNAA      0.020
# ------------------------------------------------------
