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
ARV      ARV '5-N-ALLYL-ARGININE                  ' peptide            33  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARV
#
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
 ARV           N      N    NH2       0.000      0.000    0.000    0.000
 ARV           HN1    H    H         0.000     -0.311   -0.247   -0.931
 ARV           HN2    H    H         0.000     -0.631   -0.110    0.783
 ARV           CA     C    CH1       0.000      1.353    0.513    0.212
 ARV           HA     H    H         0.000      1.280    1.566    0.517
 ARV           CB     C    CH2       0.000      2.083   -0.263    1.319
 ARV           HB2    H    H         0.000      1.473   -0.176    2.221
 ARV           HB3    H    H         0.000      3.039    0.239    1.479
 ARV           CG     C    CH2       0.000      2.327   -1.747    1.004
 ARV           HG2    H    H         0.000      2.888   -1.804    0.069
 ARV           HG3    H    H         0.000      1.356   -2.228    0.875
 ARV           CD     C    CH2       0.000      3.106   -2.456    2.111
 ARV           HD2    H    H         0.000      4.076   -1.968    2.224
 ARV           HD3    H    H         0.000      3.256   -3.498    1.819
 ARV           NE     N    NH1       0.000      2.389   -2.403    3.363
 ARV           HNE    H    H         0.000      1.494   -1.937    3.386
 ARV           CZ     C    C         0.000      2.882   -2.973    4.556
 ARV           NH1    N    NH2       0.000      4.114   -3.625    4.565
 ARV           HH12   H    H         0.000      4.679   -3.702    3.716
 ARV           HH11   H    H         0.000      4.485   -4.043    5.421
 ARV           NH2    N    NH1       1.000      2.114   -2.872    5.721
 ARV           HNH2   H    H         0.000      2.469   -3.281    6.574
 ARV           C1     C    CH2       0.000      0.818   -2.195    5.751
 ARV           HC11   H    H         0.000      0.126   -2.685    5.064
 ARV           HC12   H    H         0.000      0.937   -1.149    5.461
 ARV           C2     C    C1        0.000      0.278   -2.270    7.140
 ARV           HC2    H    H         0.000      0.867   -1.845    7.935
 ARV           C3     C    C2        0.000     -0.894   -2.832    7.456
 ARV           HC32   H    H         0.000     -1.512   -3.274    6.687
 ARV           HC31   H    H         0.000     -1.232   -2.850    8.482
 ARV           C      C    C         0.000      2.096    0.449   -1.111
 ARV           O      O    OC       -0.500      1.646   -0.035   -2.173
 ARV           OXT    O    OC       -0.500      3.240    0.948   -1.029
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
 ARV      N      n/a    CA     START
 ARV      HN1    N      .      .
 ARV      HN2    N      .      .
 ARV      CA     N      C      .
 ARV      HA     CA     .      .
 ARV      CB     CA     CG     .
 ARV      HB2    CB     .      .
 ARV      HB3    CB     .      .
 ARV      CG     CB     CD     .
 ARV      HG2    CG     .      .
 ARV      HG3    CG     .      .
 ARV      CD     CG     NE     .
 ARV      HD2    CD     .      .
 ARV      HD3    CD     .      .
 ARV      NE     CD     CZ     .
 ARV      HNE    NE     .      .
 ARV      CZ     NE     NH2    .
 ARV      NH1    CZ     HH11   .
 ARV      HH12   NH1    .      .
 ARV      HH11   NH1    .      .
 ARV      NH2    CZ     C1     .
 ARV      HNH2   NH2    .      .
 ARV      C1     NH2    C2     .
 ARV      HC11   C1     .      .
 ARV      HC12   C1     .      .
 ARV      C2     C1     C3     .
 ARV      HC2    C2     .      .
 ARV      C3     C2     HC31   .
 ARV      HC32   C3     .      .
 ARV      HC31   C3     .      .
 ARV      C      CA     .      END
 ARV      O      C      .      .
 ARV      OXT    C      .      .
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
 ARV      CA     N         single      1.450    0.020
 ARV      C      CA        single      1.500    0.020
 ARV      CB     CA        single      1.524    0.020
 ARV      HA     CA        single      1.099    0.020
 ARV      O      C         deloc       1.250    0.020
 ARV      OXT    C         deloc       1.250    0.020
 ARV      CG     CB        single      1.524    0.020
 ARV      HB2    CB        single      1.092    0.020
 ARV      HB3    CB        single      1.092    0.020
 ARV      CD     CG        single      1.524    0.020
 ARV      HG2    CG        single      1.092    0.020
 ARV      HG3    CG        single      1.092    0.020
 ARV      NE     CD        single      1.450    0.020
 ARV      HD2    CD        single      1.092    0.020
 ARV      HD3    CD        single      1.092    0.020
 ARV      CZ     NE        single      1.330    0.020
 ARV      NH1    CZ        single      1.332    0.020
 ARV      NH2    CZ        double      1.330    0.020
 ARV      C1     NH2       single      1.450    0.020
 ARV      C2     C1        single      1.510    0.020
 ARV      HC11   C1        single      1.092    0.020
 ARV      HC12   C1        single      1.092    0.020
 ARV      C3     C2        double      1.320    0.020
 ARV      HC2    C2        single      1.077    0.020
 ARV      HC31   C3        single      1.077    0.020
 ARV      HC32   C3        single      1.077    0.020
 ARV      HN1    N         single      1.010    0.020
 ARV      HN2    N         single      1.010    0.020
 ARV      HNE    NE        single      1.010    0.020
 ARV      HH11   NH1       single      1.010    0.020
 ARV      HH12   NH1       single      1.010    0.020
 ARV      HNH2   NH2       single      1.010    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
 ARV      HN1    N      HN2     120.000    3.000
 ARV      HN1    N      CA      120.000    3.000
 ARV      HN2    N      CA      120.000    3.000
 ARV      N      CA     HA      109.470    3.000
 ARV      N      CA     CB      109.470    3.000
 ARV      N      CA     C       109.470    3.000
 ARV      HA     CA     CB      108.340    3.000
 ARV      HA     CA     C       108.810    3.000
 ARV      CB     CA     C       109.470    3.000
 ARV      CA     CB     HB2     109.470    3.000
 ARV      CA     CB     HB3     109.470    3.000
 ARV      CA     CB     CG      111.000    3.000
 ARV      HB2    CB     HB3     107.900    3.000
 ARV      HB2    CB     CG      109.470    3.000
 ARV      HB3    CB     CG      109.470    3.000
 ARV      CB     CG     HG2     109.470    3.000
 ARV      CB     CG     HG3     109.470    3.000
 ARV      CB     CG     CD      111.000    3.000
 ARV      HG2    CG     HG3     107.900    3.000
 ARV      HG2    CG     CD      109.470    3.000
 ARV      HG3    CG     CD      109.470    3.000
 ARV      CG     CD     HD2     109.470    3.000
 ARV      CG     CD     HD3     109.470    3.000
 ARV      CG     CD     NE      112.000    3.000
 ARV      HD2    CD     HD3     107.900    3.000
 ARV      HD2    CD     NE      109.470    3.000
 ARV      HD3    CD     NE      109.470    3.000
 ARV      CD     NE     HNE     118.500    3.000
 ARV      CD     NE     CZ      121.500    3.000
 ARV      HNE    NE     CZ      120.000    3.000
 ARV      NE     CZ     NH1     120.000    3.000
 ARV      NE     CZ     NH2     120.000    3.000
 ARV      NH1    CZ     NH2     120.000    3.000
 ARV      CZ     NH1    HH12    120.000    3.000
 ARV      CZ     NH1    HH11    120.000    3.000
 ARV      HH12   NH1    HH11    120.000    3.000
 ARV      CZ     NH2    HNH2    120.000    3.000
 ARV      CZ     NH2    C1      121.500    3.000
 ARV      HNH2   NH2    C1      118.500    3.000
 ARV      NH2    C1     HC11    109.470    3.000
 ARV      NH2    C1     HC12    109.470    3.000
 ARV      NH2    C1     C2      111.600    3.000
 ARV      HC11   C1     HC12    107.900    3.000
 ARV      HC11   C1     C2      109.470    3.000
 ARV      HC12   C1     C2      109.470    3.000
 ARV      C1     C2     HC2     120.000    3.000
 ARV      C1     C2     C3      120.000    3.000
 ARV      HC2    C2     C3      120.000    3.000
 ARV      C2     C3     HC32    120.000    3.000
 ARV      C2     C3     HC31    120.000    3.000
 ARV      HC32   C3     HC31    120.000    3.000
 ARV      CA     C      O       118.500    3.000
 ARV      CA     C      OXT     118.500    3.000
 ARV      O      C      OXT     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
 ARV      var_1    HN2    N      CA     C        175.000   20.000   1
 ARV      var_2    N      CA     CB     CG        63.803   20.000   3
 ARV      var_3    CA     CB     CG     CD       177.625   20.000   3
 ARV      var_4    CB     CG     CD     NE        60.220   20.000   3
 ARV      var_5    CG     CD     NE     CZ      -179.615   20.000   3
 ARV      CONST_1  CD     NE     CZ     NH2      180.000    0.000   0
 ARV      CONST_2  NE     CZ     NH1    HH11     180.000    0.000   0
 ARV      CONST_3  NE     CZ     NH2    C1         0.000    0.000   0
 ARV      var_6    CZ     NH2    C1     C2      -179.932   20.000   3
 ARV      var_7    NH2    C1     C2     C3      -121.388   20.000   1
 ARV      CONST_4  C1     C2     C3     HC31    -179.665    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
 ARV      chir_01  CA     N      C      CB        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
 ARV      plan-1    N         0.020
 ARV      plan-1    CA        0.020
 ARV      plan-1    HN1       0.020
 ARV      plan-1    HN2       0.020
 ARV      plan-2    C         0.020
 ARV      plan-2    CA        0.020
 ARV      plan-2    O         0.020
 ARV      plan-2    OXT       0.020
 ARV      plan-3    NE        0.020
 ARV      plan-3    CD        0.020
 ARV      plan-3    CZ        0.020
 ARV      plan-3    HNE       0.020
 ARV      plan-4    CZ        0.020
 ARV      plan-4    NE        0.020
 ARV      plan-4    NH1       0.020
 ARV      plan-4    NH2       0.020
 ARV      plan-4    C1        0.020
 ARV      plan-4    HNH2      0.020
 ARV      plan-4    HNE       0.020
 ARV      plan-4    HH12      0.020
 ARV      plan-4    HH11      0.020
 ARV      plan-5    NH1       0.020
 ARV      plan-5    CZ        0.020
 ARV      plan-5    HH11      0.020
 ARV      plan-5    HH12      0.020
 ARV      plan-6    C2        0.020
 ARV      plan-6    C1        0.020
 ARV      plan-6    C3        0.020
 ARV      plan-6    HC2       0.020
 ARV      plan-6    HC31      0.020
 ARV      plan-6    HC32      0.020
# ------------------------------------------------------
