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
EJ5      EJ5 '4-[3-(2-amino-4-hydroxy-6-oxo-1,6-di' non-polymer        35  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EJ5
#
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
 EJ5           OAC    O    O         0.000      0.000    0.000    0.000
 EJ5           CAU    C    CR6       0.000     -0.135   -1.035    0.634
 EJ5           NAN    N    NR16      0.000      0.638   -1.284    1.711
 EJ5           HNAN   H    H         0.000      1.353   -0.591    2.009
 EJ5           CAP    C    CR6       0.000      0.482   -2.442    2.408
 EJ5           NAA    N    NH2       0.000      1.280   -2.684    3.495
 EJ5           HNAB   H    H         0.000      1.979   -2.007    3.777
 EJ5           HNAA   H    H         0.000      1.176   -3.542    4.024
 EJ5           NAM    N    NRD6      0.000     -0.419   -3.337    2.059
 EJ5           CAS    C    CR6       0.000     -1.216   -3.140    1.005
 EJ5           OAE    O    OH1       0.000     -2.135   -4.074    0.665
 EJ5           H14    H    H         0.000     -2.082   -4.815    1.283
 EJ5           CAT    C    CR6       0.000     -1.100   -1.978    0.261
 EJ5           CAL    C    CH2       0.000     -1.990   -1.737   -0.931
 EJ5           HAL    H    H         0.000     -2.333   -2.695   -1.327
 EJ5           H13    H    H         0.000     -1.428   -1.206   -1.702
 EJ5           CAJ    C    CH2       0.000     -3.196   -0.898   -0.505
 EJ5           HAJ    H    H         0.000     -2.851    0.059   -0.108
 EJ5           HAJA   H    H         0.000     -3.756   -1.431    0.266
 EJ5           CAK    C    CH2       0.000     -4.100   -0.653   -1.716
 EJ5           HAK    H    H         0.000     -4.443   -1.611   -2.112
 EJ5           HAKA   H    H         0.000     -3.538   -0.122   -2.487
 EJ5           CAQ    C    CR6       0.000     -5.287    0.174   -1.297
 EJ5           CAF    C    CR16      0.000     -5.222    1.554   -1.357
 EJ5           HAF    H    H         0.000     -4.318    2.038   -1.705
 EJ5           CAG    C    CR16      0.000     -6.436   -0.452   -0.844
 EJ5           HAG    H    H         0.000     -6.478   -1.533   -0.792
 EJ5           CAI    C    CR16      0.000     -7.527    0.299   -0.459
 EJ5           HAI    H    H         0.000     -8.426   -0.192   -0.108
 EJ5           CAR    C    CR6       0.000     -7.469    1.692   -0.522
 EJ5           CAH    C    CR16      0.000     -6.306    2.317   -0.974
 EJ5           HAH    H    H         0.000     -6.255    3.397   -1.025
 EJ5           CAO    C    C         0.000     -8.635    2.502   -0.111
 EJ5           OAD    O    OC       -0.500     -9.676    1.940    0.294
 EJ5           OAB    O    OC       -0.500     -8.581    3.751   -0.169
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
 EJ5      OAC    n/a    CAU    START
 EJ5      CAU    OAC    CAT    .
 EJ5      NAN    CAU    CAP    .
 EJ5      HNAN   NAN    .      .
 EJ5      CAP    NAN    NAM    .
 EJ5      NAA    CAP    HNAA   .
 EJ5      HNAB   NAA    .      .
 EJ5      HNAA   NAA    .      .
 EJ5      NAM    CAP    CAS    .
 EJ5      CAS    NAM    OAE    .
 EJ5      OAE    CAS    H14    .
 EJ5      H14    OAE    .      .
 EJ5      CAT    CAU    CAL    .
 EJ5      CAL    CAT    CAJ    .
 EJ5      HAL    CAL    .      .
 EJ5      H13    CAL    .      .
 EJ5      CAJ    CAL    CAK    .
 EJ5      HAJ    CAJ    .      .
 EJ5      HAJA   CAJ    .      .
 EJ5      CAK    CAJ    CAQ    .
 EJ5      HAK    CAK    .      .
 EJ5      HAKA   CAK    .      .
 EJ5      CAQ    CAK    CAG    .
 EJ5      CAF    CAQ    HAF    .
 EJ5      HAF    CAF    .      .
 EJ5      CAG    CAQ    CAI    .
 EJ5      HAG    CAG    .      .
 EJ5      CAI    CAG    CAR    .
 EJ5      HAI    CAI    .      .
 EJ5      CAR    CAI    CAO    .
 EJ5      CAH    CAR    HAH    .
 EJ5      HAH    CAH    .      .
 EJ5      CAO    CAR    OAB    .
 EJ5      OAD    CAO    .      .
 EJ5      OAB    CAO    .      END
 EJ5      CAF    CAH    .    ADD
 EJ5      CAT    CAS    .    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
 EJ5      CAF    CAH       single      1.390    0.020
 EJ5      HAF    CAF       single      1.083    0.020
 EJ5      CAH    CAR       double      1.390    0.020
 EJ5      HAH    CAH       single      1.083    0.020
 EJ5      CAO    CAR       single      1.500    0.020
 EJ5      OAD    CAO       deloc       1.250    0.020
 EJ5      OAB    CAO       deloc       1.250    0.020
 EJ5      CAR    CAI       single      1.390    0.020
 EJ5      CAI    CAG       double      1.390    0.020
 EJ5      HAG    CAG       single      1.083    0.020
 EJ5      CAF    CAQ       double      1.390    0.020
 EJ5      CAG    CAQ       single      1.390    0.020
 EJ5      CAQ    CAK       single      1.511    0.020
 EJ5      CAK    CAJ       single      1.524    0.020
 EJ5      HAK    CAK       single      1.092    0.020
 EJ5      HAKA   CAK       single      1.092    0.020
 EJ5      CAJ    CAL       single      1.524    0.020
 EJ5      HAJ    CAJ       single      1.092    0.020
 EJ5      HAJA   CAJ       single      1.092    0.020
 EJ5      CAL    CAT       single      1.511    0.020
 EJ5      HAL    CAL       single      1.092    0.020
 EJ5      CAT    CAU       single      1.487    0.020
 EJ5      CAT    CAS       double      1.487    0.020
 EJ5      CAS    NAM       single      1.350    0.020
 EJ5      OAE    CAS       single      1.362    0.020
 EJ5      NAM    CAP       double      1.350    0.020
 EJ5      CAP    NAN       single      1.337    0.020
 EJ5      NAA    CAP       single      1.355    0.020
 EJ5      HNAA   NAA       single      1.010    0.020
 EJ5      HNAB   NAA       single      1.010    0.020
 EJ5      NAN    CAU       single      1.337    0.020
 EJ5      CAU    OAC       double      1.250    0.020
 EJ5      HAI    CAI       single      1.083    0.020
 EJ5      H13    CAL       single      1.092    0.020
 EJ5      H14    OAE       single      0.967    0.020
 EJ5      HNAN   NAN       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
 EJ5      OAC    CAU    NAN     120.000    3.000
 EJ5      OAC    CAU    CAT     120.000    3.000
 EJ5      NAN    CAU    CAT     120.000    3.000
 EJ5      CAU    NAN    HNAN    120.000    3.000
 EJ5      CAU    NAN    CAP     120.000    3.000
 EJ5      HNAN   NAN    CAP     120.000    3.000
 EJ5      NAN    CAP    NAA     120.000    3.000
 EJ5      NAN    CAP    NAM     120.000    3.000
 EJ5      NAA    CAP    NAM     120.000    3.000
 EJ5      CAP    NAA    HNAB    120.000    3.000
 EJ5      CAP    NAA    HNAA    120.000    3.000
 EJ5      HNAB   NAA    HNAA    120.000    3.000
 EJ5      CAP    NAM    CAS     120.000    3.000
 EJ5      NAM    CAS    OAE     120.000    3.000
 EJ5      NAM    CAS    CAT     120.000    3.000
 EJ5      OAE    CAS    CAT     120.000    3.000
 EJ5      CAS    OAE    H14     109.470    3.000
 EJ5      CAU    CAT    CAL     120.000    3.000
 EJ5      CAU    CAT    CAS     120.000    3.000
 EJ5      CAL    CAT    CAS     120.000    3.000
 EJ5      CAT    CAL    HAL     109.470    3.000
 EJ5      CAT    CAL    H13     109.470    3.000
 EJ5      CAT    CAL    CAJ     109.470    3.000
 EJ5      HAL    CAL    H13     107.900    3.000
 EJ5      HAL    CAL    CAJ     109.470    3.000
 EJ5      H13    CAL    CAJ     109.470    3.000
 EJ5      CAL    CAJ    HAJ     109.470    3.000
 EJ5      CAL    CAJ    HAJA    109.470    3.000
 EJ5      CAL    CAJ    CAK     111.000    3.000
 EJ5      HAJ    CAJ    HAJA    107.900    3.000
 EJ5      HAJ    CAJ    CAK     109.470    3.000
 EJ5      HAJA   CAJ    CAK     109.470    3.000
 EJ5      CAJ    CAK    HAK     109.470    3.000
 EJ5      CAJ    CAK    HAKA    109.470    3.000
 EJ5      CAJ    CAK    CAQ     109.470    3.000
 EJ5      HAK    CAK    HAKA    107.900    3.000
 EJ5      HAK    CAK    CAQ     109.470    3.000
 EJ5      HAKA   CAK    CAQ     109.470    3.000
 EJ5      CAK    CAQ    CAF     120.000    3.000
 EJ5      CAK    CAQ    CAG     120.000    3.000
 EJ5      CAF    CAQ    CAG     120.000    3.000
 EJ5      CAQ    CAF    HAF     120.000    3.000
 EJ5      CAQ    CAF    CAH     120.000    3.000
 EJ5      HAF    CAF    CAH     120.000    3.000
 EJ5      CAQ    CAG    HAG     120.000    3.000
 EJ5      CAQ    CAG    CAI     120.000    3.000
 EJ5      HAG    CAG    CAI     120.000    3.000
 EJ5      CAG    CAI    HAI     120.000    3.000
 EJ5      CAG    CAI    CAR     120.000    3.000
 EJ5      HAI    CAI    CAR     120.000    3.000
 EJ5      CAI    CAR    CAH     120.000    3.000
 EJ5      CAI    CAR    CAO     120.000    3.000
 EJ5      CAH    CAR    CAO     120.000    3.000
 EJ5      CAR    CAH    HAH     120.000    3.000
 EJ5      CAR    CAH    CAF     120.000    3.000
 EJ5      HAH    CAH    CAF     120.000    3.000
 EJ5      CAR    CAO    OAD     120.000    3.000
 EJ5      CAR    CAO    OAB     120.000    3.000
 EJ5      OAD    CAO    OAB     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
 EJ5      CONST_1  OAC    CAU    NAN    CAP      180.000    0.000   0
 EJ5      CONST_2  CAU    NAN    CAP    NAM        0.000    0.000   0
 EJ5      CONST_3  NAN    CAP    NAA    HNAA     179.982    0.000   0
 EJ5      CONST_4  NAN    CAP    NAM    CAS        0.000    0.000   0
 EJ5      CONST_5  CAP    NAM    CAS    OAE      180.000    0.000   0
 EJ5      var_1    NAM    CAS    OAE    H14       -0.006   20.000   1
 EJ5      CONST_6  OAC    CAU    CAT    CAL        0.000    0.000   0
 EJ5      CONST_7  CAU    CAT    CAS    NAM        0.000    0.000   0
 EJ5      var_2    CAU    CAT    CAL    CAJ      -84.997   20.000   2
 EJ5      var_3    CAT    CAL    CAJ    CAK      179.987   20.000   3
 EJ5      var_4    CAL    CAJ    CAK    CAQ     -179.985   20.000   3
 EJ5      var_5    CAJ    CAK    CAQ    CAG      -89.539   20.000   2
 EJ5      CONST_8  CAK    CAQ    CAF    CAH      180.000    0.000   0
 EJ5      CONST_9  CAQ    CAF    CAH    CAR        0.000    0.000   0
 EJ5      CONST_10 CAK    CAQ    CAG    CAI      180.000    0.000   0
 EJ5      CONST_11 CAQ    CAG    CAI    CAR        0.000    0.000   0
 EJ5      CONST_12 CAG    CAI    CAR    CAO      180.000    0.000   0
 EJ5      CONST_13 CAI    CAR    CAH    CAF        0.000    0.000   0
 EJ5      var_6    CAI    CAR    CAO    OAB     -179.936   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
 EJ5      plan-1    CAF       0.020
 EJ5      plan-1    CAH       0.020
 EJ5      plan-1    CAQ       0.020
 EJ5      plan-1    HAF       0.020
 EJ5      plan-1    CAR       0.020
 EJ5      plan-1    CAI       0.020
 EJ5      plan-1    CAG       0.020
 EJ5      plan-1    HAH       0.020
 EJ5      plan-1    CAO       0.020
 EJ5      plan-1    HAI       0.020
 EJ5      plan-1    HAG       0.020
 EJ5      plan-1    CAK       0.020
 EJ5      plan-2    CAO       0.020
 EJ5      plan-2    CAR       0.020
 EJ5      plan-2    OAD       0.020
 EJ5      plan-2    OAB       0.020
 EJ5      plan-3    CAT       0.020
 EJ5      plan-3    CAL       0.020
 EJ5      plan-3    CAS       0.020
 EJ5      plan-3    CAU       0.020
 EJ5      plan-3    NAM       0.020
 EJ5      plan-3    CAP       0.020
 EJ5      plan-3    NAN       0.020
 EJ5      plan-3    OAE       0.020
 EJ5      plan-3    NAA       0.020
 EJ5      plan-3    HNAN      0.020
 EJ5      plan-3    OAC       0.020
 EJ5      plan-3    HNAB      0.020
 EJ5      plan-3    HNAA      0.020
 EJ5      plan-4    NAA       0.020
 EJ5      plan-4    CAP       0.020
 EJ5      plan-4    HNAA      0.020
 EJ5      plan-4    HNAB      0.020
# ------------------------------------------------------
