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
GUS      GUS '(E)-N-[(5-carbamimidamido-2-hydroxyp' non-polymer        31  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GUS
#
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
 GUS           OXT    O    OC       -0.500      0.000    0.000    0.000
 GUS           C      C    C         0.000     -1.208   -0.317   -0.069
 GUS           O      O    OC       -0.500     -1.573   -1.225   -0.849
 GUS           CA     C    CH1       0.000     -2.223    0.390    0.791
 GUS           HA     H    H         0.000     -2.220    1.463    0.554
 GUS           CB     C    CH3       0.000     -1.867    0.192    2.266
 GUS           HBB    H    H         0.000     -1.870   -0.842    2.496
 GUS           HBA    H    H         0.000     -0.905    0.592    2.456
 GUS           HB     H    H         0.000     -2.580    0.689    2.873
 GUS           N      N    N         0.000     -3.555   -0.164    0.532
 GUS           CAL    C    C1        0.000     -4.499    0.602    0.090
 GUS           HAL    H    H         0.000     -4.307    1.647   -0.086
 GUS           CAI    C    CR6       0.000     -5.839    0.045   -0.170
 GUS           CAJ    C    CR6       0.000     -6.093   -1.315    0.057
 GUS           OAK    O    OH1       0.000     -5.105   -2.123    0.521
 GUS           HOAK   H    H         0.000     -4.621   -2.501   -0.226
 GUS           CAF    C    CR16      0.000     -7.352   -1.832   -0.196
 GUS           HAF    H    H         0.000     -7.548   -2.884   -0.026
 GUS           CAE    C    CR16      0.000     -8.359   -1.013   -0.666
 GUS           HAE    H    H         0.000     -9.342   -1.423   -0.861
 GUS           CAH    C    CR16      0.000     -6.860    0.869   -0.647
 GUS           HAH    H    H         0.000     -6.671    1.920   -0.825
 GUS           CAD    C    CR6       0.000     -8.117    0.338   -0.890
 GUS           NAC    N    NH1       0.000     -9.143    1.163   -1.367
 GUS           HNAC   H    H         0.000     -9.841    0.789   -1.995
 GUS           CAB    C    C         0.000     -9.201    2.483   -0.981
 GUS           NAG    N    NH2       0.000    -10.141    3.321   -1.536
 GUS           HNAB   H    H         0.000    -10.799    2.977   -2.233
 GUS           HNAG   H    H         0.000    -10.195    4.299   -1.259
 GUS           NAA    N    N         0.000     -8.367    2.938   -0.089
 GUS           HNAA   H    H         0.000     -8.397    3.858    0.190
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
 GUS      OXT    n/a    C      START
 GUS      C      OXT    CA     .
 GUS      O      C      .      .
 GUS      CA     C      N      .
 GUS      HA     CA     .      .
 GUS      CB     CA     HB     .
 GUS      HBB    CB     .      .
 GUS      HBA    CB     .      .
 GUS      HB     CB     .      .
 GUS      N      CA     CAL    .
 GUS      CAL    N      CAI    .
 GUS      HAL    CAL    .      .
 GUS      CAI    CAL    CAH    .
 GUS      CAJ    CAI    CAF    .
 GUS      OAK    CAJ    HOAK   .
 GUS      HOAK   OAK    .      .
 GUS      CAF    CAJ    CAE    .
 GUS      HAF    CAF    .      .
 GUS      CAE    CAF    HAE    .
 GUS      HAE    CAE    .      .
 GUS      CAH    CAI    CAD    .
 GUS      HAH    CAH    .      .
 GUS      CAD    CAH    NAC    .
 GUS      NAC    CAD    CAB    .
 GUS      HNAC   NAC    .      .
 GUS      CAB    NAC    NAA    .
 GUS      NAG    CAB    HNAG   .
 GUS      HNAB   NAG    .      .
 GUS      HNAG   NAG    .      .
 GUS      NAA    CAB    HNAA   .
 GUS      HNAA   NAA    .      END
 GUS      CAD    CAE    .    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
 GUS      O      C         deloc       1.250    0.020
 GUS      CA     C         single      1.500    0.020
 GUS      C      OXT       deloc       1.250    0.020
 GUS      N      CA        single      1.455    0.020
 GUS      CAL    N         double      1.260    0.020
 GUS      CB     CA        single      1.524    0.020
 GUS      NAA    CAB       double      1.260    0.020
 GUS      CAB    NAC       single      1.330    0.020
 GUS      NAG    CAB       single      1.332    0.020
 GUS      NAC    CAD       single      1.350    0.020
 GUS      CAD    CAE       double      1.390    0.020
 GUS      CAD    CAH       single      1.390    0.020
 GUS      CAE    CAF       single      1.390    0.020
 GUS      CAF    CAJ       double      1.390    0.020
 GUS      CAH    CAI       double      1.390    0.020
 GUS      CAJ    CAI       single      1.487    0.020
 GUS      CAI    CAL       single      1.480    0.020
 GUS      OAK    CAJ       single      1.362    0.020
 GUS      HA     CA        single      1.099    0.020
 GUS      HB     CB        single      1.059    0.020
 GUS      HBA    CB        single      1.059    0.020
 GUS      HBB    CB        single      1.059    0.020
 GUS      HNAA   NAA       single      0.954    0.020
 GUS      HNAC   NAC       single      1.010    0.020
 GUS      HAE    CAE       single      1.083    0.020
 GUS      HAF    CAF       single      1.083    0.020
 GUS      HNAG   NAG       single      1.010    0.020
 GUS      HNAB   NAG       single      1.010    0.020
 GUS      HAH    CAH       single      1.083    0.020
 GUS      HOAK   OAK       single      0.967    0.020
 GUS      HAL    CAL       single      1.077    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
 GUS      OXT    C      O       123.000    3.000
 GUS      OXT    C      CA      118.500    3.000
 GUS      O      C      CA      118.500    3.000
 GUS      C      CA     HA      108.810    3.000
 GUS      C      CA     CB      109.470    3.000
 GUS      C      CA     N       111.600    3.000
 GUS      HA     CA     CB      108.340    3.000
 GUS      HA     CA     N       109.470    3.000
 GUS      CB     CA     N       109.500    3.000
 GUS      CA     CB     HBB     109.470    3.000
 GUS      CA     CB     HBA     109.470    3.000
 GUS      CA     CB     HB      109.470    3.000
 GUS      HBB    CB     HBA     109.470    3.000
 GUS      HBB    CB     HB      109.470    3.000
 GUS      HBA    CB     HB      109.470    3.000
 GUS      CA     N      CAL     120.000    3.000
 GUS      N      CAL    HAL     120.000    3.000
 GUS      N      CAL    CAI     120.000    3.000
 GUS      HAL    CAL    CAI     120.000    3.000
 GUS      CAL    CAI    CAJ     120.000    3.000
 GUS      CAL    CAI    CAH     120.000    3.000
 GUS      CAJ    CAI    CAH     120.000    3.000
 GUS      CAI    CAJ    OAK     120.000    3.000
 GUS      CAI    CAJ    CAF     120.000    3.000
 GUS      OAK    CAJ    CAF     120.000    3.000
 GUS      CAJ    OAK    HOAK    109.470    3.000
 GUS      CAJ    CAF    HAF     120.000    3.000
 GUS      CAJ    CAF    CAE     120.000    3.000
 GUS      HAF    CAF    CAE     120.000    3.000
 GUS      CAF    CAE    HAE     120.000    3.000
 GUS      CAF    CAE    CAD     120.000    3.000
 GUS      HAE    CAE    CAD     120.000    3.000
 GUS      CAI    CAH    HAH     120.000    3.000
 GUS      CAI    CAH    CAD     120.000    3.000
 GUS      HAH    CAH    CAD     120.000    3.000
 GUS      CAH    CAD    NAC     120.000    3.000
 GUS      CAH    CAD    CAE     120.000    3.000
 GUS      NAC    CAD    CAE     120.000    3.000
 GUS      CAD    NAC    HNAC    120.000    3.000
 GUS      CAD    NAC    CAB     120.000    3.000
 GUS      HNAC   NAC    CAB     120.000    3.000
 GUS      NAC    CAB    NAG     120.000    3.000
 GUS      NAC    CAB    NAA     120.000    3.000
 GUS      NAG    CAB    NAA     120.000    3.000
 GUS      CAB    NAG    HNAB    120.000    3.000
 GUS      CAB    NAG    HNAG    120.000    3.000
 GUS      HNAB   NAG    HNAG    120.000    3.000
 GUS      CAB    NAA    HNAA    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
 GUS      var_1    OXT    C      CA     N       -179.694   20.000   3
 GUS      var_2    C      CA     CB     HB       179.997   20.000   3
 GUS      var_3    C      CA     N      CAL     -119.995   20.000   3
 GUS      CONST_1  CA     N      CAL    CAI     -179.983    0.000   0
 GUS      var_4    N      CAL    CAI    CAH     -179.987   20.000   1
 GUS      CONST_2  CAL    CAI    CAJ    CAF      180.000    0.000   0
 GUS      var_5    CAI    CAJ    OAK    HOAK     -89.739   20.000   1
 GUS      CONST_3  CAI    CAJ    CAF    CAE        0.000    0.000   0
 GUS      CONST_4  CAJ    CAF    CAE    CAD        0.000    0.000   0
 GUS      CONST_5  CAL    CAI    CAH    CAD      180.000    0.000   0
 GUS      CONST_6  CAI    CAH    CAD    NAC      180.000    0.000   0
 GUS      CONST_7  CAH    CAD    CAE    CAF        0.000    0.000   0
 GUS      var_6    CAH    CAD    NAC    CAB      -33.217   20.000   1
 GUS      CONST_8  CAD    NAC    CAB    NAA        0.000    0.000   0
 GUS      CONST_9  NAC    CAB    NAG    HNAG     180.000    0.000   0
 GUS      CONST_10 NAC    CAB    NAA    HNAA     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
 GUS      chir_01  CA     C      N      CB        negativ
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
 GUS      plan-1    C         0.020
 GUS      plan-1    O         0.020
 GUS      plan-1    CA        0.020
 GUS      plan-1    OXT       0.020
 GUS      plan-2    N         0.020
 GUS      plan-2    CA        0.020
 GUS      plan-2    CAL       0.020
 GUS      plan-2    CAI       0.020
 GUS      plan-2    HAL       0.020
 GUS      plan-3    NAA       0.020
 GUS      plan-3    CAB       0.020
 GUS      plan-3    HNAA      0.020
 GUS      plan-3    NAC       0.020
 GUS      plan-3    NAG       0.020
 GUS      plan-3    HNAC      0.020
 GUS      plan-3    HNAB      0.020
 GUS      plan-3    HNAG      0.020
 GUS      plan-4    NAC       0.020
 GUS      plan-4    CAB       0.020
 GUS      plan-4    CAD       0.020
 GUS      plan-4    HNAC      0.020
 GUS      plan-5    CAD       0.020
 GUS      plan-5    NAC       0.020
 GUS      plan-5    CAE       0.020
 GUS      plan-5    CAH       0.020
 GUS      plan-5    CAF       0.020
 GUS      plan-5    CAI       0.020
 GUS      plan-5    CAJ       0.020
 GUS      plan-5    HAE       0.020
 GUS      plan-5    HAF       0.020
 GUS      plan-5    HAH       0.020
 GUS      plan-5    CAL       0.020
 GUS      plan-5    OAK       0.020
 GUS      plan-5    HNAC      0.020
 GUS      plan-5    HAL       0.020
 GUS      plan-6    NAG       0.020
 GUS      plan-6    CAB       0.020
 GUS      plan-6    HNAG      0.020
 GUS      plan-6    HNAB      0.020
# ------------------------------------------------------
