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
GHW      GHW '"N-({4-[(2-amino-6-methyl-4-oxo-3,4-' non-polymer        47  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GHW
#
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
 GHW           OAC    O    OC       -0.500      0.000    0.000    0.000
 GHW           CAV    C    C         0.000     -0.779    0.744   -0.636
 GHW           OXT    O    OC       -0.500     -0.437    1.914   -0.917
 GHW           CAN    C    CH2       0.000     -2.130    0.231   -1.065
 GHW           HAN    H    H         0.000     -2.207    0.275   -2.154
 GHW           HANA   H    H         0.000     -2.912    0.849   -0.621
 GHW           CBG    C    CH2       0.000     -2.296   -1.217   -0.600
 GHW           HBG    H    H         0.000     -2.217   -1.260    0.489
 GHW           HBGA   H    H         0.000     -1.513   -1.834   -1.045
 GHW           CAP    C    CH1       0.000     -3.667   -1.738   -1.035
 GHW           HAP    H    H         0.000     -3.779   -1.612   -2.120
 GHW           CAW    C    C         0.000     -3.783   -3.200   -0.685
 GHW           OAD    O    OC       -0.500     -2.978   -4.026   -1.171
 GHW           OAG    O    OC       -0.500     -4.685   -3.588    0.091
 GHW           NAS    N    NH1       0.000     -4.717   -0.986   -0.344
 GHW           HNAS   H    H         0.000     -4.521   -0.541    0.541
 GHW           CAX    C    C         0.000     -5.945   -0.887   -0.890
 GHW           OAE    O    O         0.000     -6.182   -1.421   -1.956
 GHW           CBA    C    CR6       0.000     -7.002   -0.130   -0.195
 GHW           CAL    C    CR16      0.000     -6.734    0.481    1.035
 GHW           HAL    H    H         0.000     -5.749    0.398    1.477
 GHW           CAJ    C    CR16      0.000     -7.715    1.182    1.676
 GHW           HAJ    H    H         0.000     -7.507    1.655    2.628
 GHW           CAK    C    CR16      0.000     -8.277   -0.025   -0.761
 GHW           HAK    H    H         0.000     -8.489   -0.500   -1.710
 GHW           CAI    C    CR16      0.000     -9.255    0.676   -0.114
 GHW           HAI    H    H         0.000    -10.242    0.757   -0.552
 GHW           CAZ    C    CR6       0.000     -8.983    1.288    1.108
 GHW           SAT    S    S2        0.000    -10.246    2.193    1.939
 GHW           C1     C    CR5       0.000    -11.624    2.040    0.851
 GHW           C5     C    CR56      0.000    -12.584    0.954    0.949
 GHW           C3     C    CR5       0.000    -11.867    2.908   -0.120
 GHW           C13    C    CH3       0.000    -11.014    4.114   -0.416
 GHW           H13B   H    H         0.000    -10.990    4.747    0.433
 GHW           H13A   H    H         0.000    -10.030    3.802   -0.652
 GHW           H13    H    H         0.000    -11.423    4.642   -1.238
 GHW           S4     S    S2        0.000    -13.308    2.471   -1.017
 GHW           C4     C    CR56      0.000    -13.583    1.049   -0.019
 GHW           N3     N    NRD6      0.000    -14.553    0.113   -0.070
 GHW           C2     C    CR6       0.000    -14.587   -0.887    0.777
 GHW           N2     N    NH2       0.000    -15.600   -1.808    0.683
 GHW           HN2A   H    H         0.000    -16.312   -1.714   -0.031
 GHW           HN2    H    H         0.000    -15.641   -2.589    1.327
 GHW           N1     N    NR16      0.000    -13.639   -1.035    1.746
 GHW           HN1    H    H         0.000    -13.690   -1.841    2.402
 GHW           C6     C    CR6       0.000    -12.636   -0.143    1.858
 GHW           O6     O    O         0.000    -11.786   -0.272    2.722
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
 GHW      OAC    n/a    CAV    START
 GHW      CAV    OAC    CAN    .
 GHW      OXT    CAV    .      .
 GHW      CAN    CAV    CBG    .
 GHW      HAN    CAN    .      .
 GHW      HANA   CAN    .      .
 GHW      CBG    CAN    CAP    .
 GHW      HBG    CBG    .      .
 GHW      HBGA   CBG    .      .
 GHW      CAP    CBG    NAS    .
 GHW      HAP    CAP    .      .
 GHW      CAW    CAP    OAG    .
 GHW      OAD    CAW    .      .
 GHW      OAG    CAW    .      .
 GHW      NAS    CAP    CAX    .
 GHW      HNAS   NAS    .      .
 GHW      CAX    NAS    CBA    .
 GHW      OAE    CAX    .      .
 GHW      CBA    CAX    CAK    .
 GHW      CAL    CBA    CAJ    .
 GHW      HAL    CAL    .      .
 GHW      CAJ    CAL    HAJ    .
 GHW      HAJ    CAJ    .      .
 GHW      CAK    CBA    CAI    .
 GHW      HAK    CAK    .      .
 GHW      CAI    CAK    CAZ    .
 GHW      HAI    CAI    .      .
 GHW      CAZ    CAI    SAT    .
 GHW      SAT    CAZ    C1     .
 GHW      C1     SAT    C3     .
 GHW      C5     C1     .      .
 GHW      C3     C1     S4     .
 GHW      C13    C3     H13    .
 GHW      H13B   C13    .      .
 GHW      H13A   C13    .      .
 GHW      H13    C13    .      .
 GHW      S4     C3     C4     .
 GHW      C4     S4     N3     .
 GHW      N3     C4     C2     .
 GHW      C2     N3     N1     .
 GHW      N2     C2     HN2    .
 GHW      HN2A   N2     .      .
 GHW      HN2    N2     .      .
 GHW      N1     C2     C6     .
 GHW      HN1    N1     .      .
 GHW      C6     N1     O6     .
 GHW      O6     C6     .      END
 GHW      C4     C5     .    ADD
 GHW      C5     C6     .    ADD
 GHW      CAZ    CAJ    .    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
 GHW      N3     C4        single      1.355    0.020
 GHW      C4     C5        double      1.490    0.020
 GHW      C4     S4        single      1.695    0.020
 GHW      C5     C6        single      1.490    0.020
 GHW      C5     C1        single      1.490    0.020
 GHW      C6     N1        single      1.337    0.020
 GHW      O6     C6        double      1.250    0.020
 GHW      C13    C3        single      1.506    0.020
 GHW      H13    C13       single      1.059    0.020
 GHW      H13A   C13       single      1.059    0.020
 GHW      H13B   C13       single      1.059    0.020
 GHW      N1     C2        single      1.337    0.020
 GHW      HN1    N1        single      1.040    0.020
 GHW      N2     C2        single      1.355    0.020
 GHW      HN2    N2        single      1.010    0.020
 GHW      HN2A   N2        single      1.010    0.020
 GHW      S4     C3        single      1.745    0.020
 GHW      C3     C1        double      1.490    0.020
 GHW      C2     N3        double      1.350    0.020
 GHW      C1     SAT       single      1.745    0.020
 GHW      SAT    CAZ       single      1.695    0.020
 GHW      CAZ    CAI       double      1.390    0.020
 GHW      CAZ    CAJ       single      1.390    0.020
 GHW      CAJ    CAL       double      1.390    0.020
 GHW      HAJ    CAJ       single      1.083    0.020
 GHW      CAL    CBA       single      1.390    0.020
 GHW      HAL    CAL       single      1.083    0.020
 GHW      CAI    CAK       single      1.390    0.020
 GHW      HAI    CAI       single      1.083    0.020
 GHW      CAK    CBA       double      1.390    0.020
 GHW      HAK    CAK       single      1.083    0.020
 GHW      CBA    CAX       single      1.500    0.020
 GHW      CAX    NAS       single      1.330    0.020
 GHW      OAE    CAX       double      1.220    0.020
 GHW      NAS    CAP       single      1.450    0.020
 GHW      HNAS   NAS       single      1.010    0.020
 GHW      CAP    CBG       single      1.524    0.020
 GHW      CAW    CAP       single      1.500    0.020
 GHW      HAP    CAP       single      1.099    0.020
 GHW      OAG    CAW       deloc       1.250    0.020
 GHW      OAD    CAW       deloc       1.250    0.020
 GHW      CBG    CAN       single      1.524    0.020
 GHW      HBG    CBG       single      1.092    0.020
 GHW      HBGA   CBG       single      1.092    0.020
 GHW      CAN    CAV       single      1.510    0.020
 GHW      HAN    CAN       single      1.092    0.020
 GHW      HANA   CAN       single      1.092    0.020
 GHW      CAV    OAC       deloc       1.250    0.020
 GHW      OXT    CAV       deloc       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
 GHW      OAC    CAV    OXT     123.000    3.000
 GHW      OAC    CAV    CAN     118.500    3.000
 GHW      OXT    CAV    CAN     118.500    3.000
 GHW      CAV    CAN    HAN     109.470    3.000
 GHW      CAV    CAN    HANA    109.470    3.000
 GHW      CAV    CAN    CBG     109.470    3.000
 GHW      HAN    CAN    HANA    107.900    3.000
 GHW      HAN    CAN    CBG     109.470    3.000
 GHW      HANA   CAN    CBG     109.470    3.000
 GHW      CAN    CBG    HBG     109.470    3.000
 GHW      CAN    CBG    HBGA    109.470    3.000
 GHW      CAN    CBG    CAP     111.000    3.000
 GHW      HBG    CBG    HBGA    107.900    3.000
 GHW      HBG    CBG    CAP     109.470    3.000
 GHW      HBGA   CBG    CAP     109.470    3.000
 GHW      CBG    CAP    HAP     108.340    3.000
 GHW      CBG    CAP    CAW     109.470    3.000
 GHW      CBG    CAP    NAS     110.000    3.000
 GHW      HAP    CAP    CAW     108.810    3.000
 GHW      HAP    CAP    NAS     108.550    3.000
 GHW      CAW    CAP    NAS     111.600    3.000
 GHW      CAP    CAW    OAD     118.500    3.000
 GHW      CAP    CAW    OAG     118.500    3.000
 GHW      OAD    CAW    OAG     123.000    3.000
 GHW      CAP    NAS    HNAS    118.500    3.000
 GHW      CAP    NAS    CAX     121.500    3.000
 GHW      HNAS   NAS    CAX     120.000    3.000
 GHW      NAS    CAX    OAE     123.000    3.000
 GHW      NAS    CAX    CBA     120.000    3.000
 GHW      OAE    CAX    CBA     120.500    3.000
 GHW      CAX    CBA    CAL     120.000    3.000
 GHW      CAX    CBA    CAK     120.000    3.000
 GHW      CAL    CBA    CAK     120.000    3.000
 GHW      CBA    CAL    HAL     120.000    3.000
 GHW      CBA    CAL    CAJ     120.000    3.000
 GHW      HAL    CAL    CAJ     120.000    3.000
 GHW      CAL    CAJ    HAJ     120.000    3.000
 GHW      CAL    CAJ    CAZ     120.000    3.000
 GHW      HAJ    CAJ    CAZ     120.000    3.000
 GHW      CBA    CAK    HAK     120.000    3.000
 GHW      CBA    CAK    CAI     120.000    3.000
 GHW      HAK    CAK    CAI     120.000    3.000
 GHW      CAK    CAI    HAI     120.000    3.000
 GHW      CAK    CAI    CAZ     120.000    3.000
 GHW      HAI    CAI    CAZ     120.000    3.000
 GHW      CAI    CAZ    SAT     120.000    3.000
 GHW      CAI    CAZ    CAJ     120.000    3.000
 GHW      SAT    CAZ    CAJ     120.000    3.000
 GHW      CAZ    SAT    C1      103.006    3.000
 GHW      SAT    C1     C5      108.000    3.000
 GHW      SAT    C1     C3      108.000    3.000
 GHW      C5     C1     C3      108.000    3.000
 GHW      C1     C5     C4      108.000    3.000
 GHW      C1     C5     C6      132.000    3.000
 GHW      C4     C5     C6      120.000    3.000
 GHW      C1     C3     C13     126.000    3.000
 GHW      C1     C3     S4      108.000    3.000
 GHW      C13    C3     S4      108.000    3.000
 GHW      C3     C13    H13B    109.470    3.000
 GHW      C3     C13    H13A    109.470    3.000
 GHW      C3     C13    H13     109.470    3.000
 GHW      H13B   C13    H13A    109.470    3.000
 GHW      H13B   C13    H13     109.470    3.000
 GHW      H13A   C13    H13     109.470    3.000
 GHW      C3     S4     C4       92.289    3.000
 GHW      S4     C4     N3      120.000    3.000
 GHW      S4     C4     C5      120.000    3.000
 GHW      N3     C4     C5      120.000    3.000
 GHW      C4     N3     C2      120.000    3.000
 GHW      N3     C2     N2      120.000    3.000
 GHW      N3     C2     N1      120.000    3.000
 GHW      N2     C2     N1      120.000    3.000
 GHW      C2     N2     HN2A    120.000    3.000
 GHW      C2     N2     HN2     120.000    3.000
 GHW      HN2A   N2     HN2     120.000    3.000
 GHW      C2     N1     HN1     120.000    3.000
 GHW      C2     N1     C6      120.000    3.000
 GHW      HN1    N1     C6      120.000    3.000
 GHW      N1     C6     O6      120.000    3.000
 GHW      N1     C6     C5      120.000    3.000
 GHW      O6     C6     C5      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
 GHW      var_1    OAC    CAV    CAN    CBG        0.020   20.000   3
 GHW      var_2    CAV    CAN    CBG    CAP      179.981   20.000   3
 GHW      var_3    CAN    CBG    CAP    NAS      -64.979   20.000   3
 GHW      var_4    CBG    CAP    CAW    OAG      120.039   20.000   3
 GHW      var_5    CBG    CAP    NAS    CAX      155.016   20.000   3
 GHW      CONST_1  CAP    NAS    CAX    CBA      180.000    0.000   0
 GHW      var_6    NAS    CAX    CBA    CAK      179.969   20.000   1
 GHW      CONST_2  CAX    CBA    CAL    CAJ      180.000    0.000   0
 GHW      CONST_3  CBA    CAL    CAJ    CAZ        0.000    0.000   0
 GHW      CONST_4  CAX    CBA    CAK    CAI      180.000    0.000   0
 GHW      CONST_5  CBA    CAK    CAI    CAZ        0.000    0.000   0
 GHW      CONST_6  CAK    CAI    CAZ    SAT      180.000    0.000   0
 GHW      CONST_7  CAI    CAZ    CAJ    CAL        0.000    0.000   0
 GHW      var_7    CAI    CAZ    SAT    C1        -0.246   20.000   1
 GHW      var_8    CAZ    SAT    C1     C3       -90.051   20.000   1
 GHW      CONST_8  SAT    C1     C5     C4       180.000    0.000   0
 GHW      CONST_9  C1     C5     C6     N1       180.000    0.000   0
 GHW      CONST_10 SAT    C1     C3     S4       180.000    0.000   0
 GHW      var_9    C1     C3     C13    H13      179.996   20.000   1
 GHW      CONST_11 C1     C3     S4     C4         0.000    0.000   0
 GHW      CONST_12 C3     S4     C4     N3       180.000    0.000   0
 GHW      CONST_13 S4     C4     C5     C1         0.000    0.000   0
 GHW      CONST_14 S4     C4     N3     C2       180.000    0.000   0
 GHW      CONST_15 C4     N3     C2     N1         0.000    0.000   0
 GHW      CONST_16 N3     C2     N2     HN2      179.822    0.000   0
 GHW      CONST_17 N3     C2     N1     C6         0.000    0.000   0
 GHW      CONST_18 C2     N1     C6     O6       180.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GHW      chir_01  CAP    NAS    CAW    CBG       positiv
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
 GHW      plan-1    C4        0.020
 GHW      plan-1    C5        0.020
 GHW      plan-1    N3        0.020
 GHW      plan-1    S4        0.020
 GHW      plan-1    C3        0.020
 GHW      plan-1    C1        0.020
 GHW      plan-1    C6        0.020
 GHW      plan-1    N1        0.020
 GHW      plan-1    O6        0.020
 GHW      plan-1    C2        0.020
 GHW      plan-1    HN1       0.020
 GHW      plan-1    C13       0.020
 GHW      plan-1    N2        0.020
 GHW      plan-1    SAT       0.020
 GHW      plan-1    HN2A      0.020
 GHW      plan-1    HN2       0.020
 GHW      plan-2    N2        0.020
 GHW      plan-2    C2        0.020
 GHW      plan-2    HN2       0.020
 GHW      plan-2    HN2A      0.020
 GHW      plan-3    CAZ       0.020
 GHW      plan-3    SAT       0.020
 GHW      plan-3    CAJ       0.020
 GHW      plan-3    CAI       0.020
 GHW      plan-3    CAL       0.020
 GHW      plan-3    CAK       0.020
 GHW      plan-3    CBA       0.020
 GHW      plan-3    HAJ       0.020
 GHW      plan-3    HAL       0.020
 GHW      plan-3    HAI       0.020
 GHW      plan-3    HAK       0.020
 GHW      plan-3    CAX       0.020
 GHW      plan-4    CAX       0.020
 GHW      plan-4    CBA       0.020
 GHW      plan-4    OAE       0.020
 GHW      plan-4    NAS       0.020
 GHW      plan-4    HNAS      0.020
 GHW      plan-5    NAS       0.020
 GHW      plan-5    CAX       0.020
 GHW      plan-5    CAP       0.020
 GHW      plan-5    HNAS      0.020
 GHW      plan-6    CAW       0.020
 GHW      plan-6    CAP       0.020
 GHW      plan-6    OAG       0.020
 GHW      plan-6    OAD       0.020
 GHW      plan-7    CAV       0.020
 GHW      plan-7    CAN       0.020
 GHW      plan-7    OXT       0.020
 GHW      plan-7    OAC       0.020
# ------------------------------------------------------
