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
GIO      GIO 'CYCLO-(GLYCINE-L-PROLINE) INHIBITOR ' non-polymer        21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GIO
#
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
 GIO           O      O    O         0.000      0.000    0.000    0.000
 GIO           C      C    C         0.000     -1.024   -0.158   -0.629
 GIO           CA     C    CH2       0.000     -0.993   -0.436   -2.116
 GIO           HAC1   H    H         0.000     -0.988   -1.516   -2.281
 GIO           HAC2   H    H         0.000     -0.090    0.001   -2.546
 GIO           N      N    NH1       0.000     -2.171    0.150   -2.753
 GIO           H      H    H         0.000     -2.085    0.538   -3.682
 GIO           CP     C    C         0.000     -3.366    0.185   -2.134
 GIO           OP     O    O         0.000     -4.332    0.652   -2.700
 GIO           NP     N    N         0.000     -2.229   -0.098   -0.027
 GIO           CAP    C    CH1       0.000     -3.500   -0.360   -0.735
 GIO           HAP    H    H         0.000     -3.738   -1.432   -0.744
 GIO           CDP    C    CH2       0.000     -2.546    0.274    1.367
 GIO           HDP1   H    H         0.000     -2.158    1.269    1.594
 GIO           HDP2   H    H         0.000     -2.117   -0.450    2.063
 GIO           CGP    C    CH2       0.000     -4.084    0.275    1.504
 GIO           HGP1   H    H         0.000     -4.450    1.107    2.110
 GIO           HGP2   H    H         0.000     -4.469   -0.664    1.908
 GIO           CBP    C    CH2       0.000     -4.568    0.447    0.039
 GIO           HBP2   H    H         0.000     -4.558    1.485   -0.300
 GIO           HBP1   H    H         0.000     -5.554    0.016   -0.143
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
 GIO      O      n/a    C      START
 GIO      C      O      NP     .
 GIO      CA     C      N      .
 GIO      HAC1   CA     .      .
 GIO      HAC2   CA     .      .
 GIO      N      CA     CP     .
 GIO      H      N      .      .
 GIO      CP     N      OP     .
 GIO      OP     CP     .      .
 GIO      NP     C      CDP    .
 GIO      CAP    NP     HAP    .
 GIO      HAP    CAP    .      .
 GIO      CDP    NP     CGP    .
 GIO      HDP1   CDP    .      .
 GIO      HDP2   CDP    .      .
 GIO      CGP    CDP    CBP    .
 GIO      HGP1   CGP    .      .
 GIO      HGP2   CGP    .      .
 GIO      CBP    CGP    HBP1   .
 GIO      HBP2   CBP    .      .
 GIO      HBP1   CBP    .      END
 GIO      CP     CAP    .    ADD
 GIO      CAP    CBP    .    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
 GIO      OP     CP        double      1.220    0.020
 GIO      CP     CAP       single      1.500    0.020
 GIO      CP     N         single      1.330    0.020
 GIO      CAP    CBP       single      1.524    0.020
 GIO      CAP    NP        single      1.455    0.020
 GIO      HAP    CAP       single      1.099    0.020
 GIO      CBP    CGP       single      1.524    0.020
 GIO      HBP1   CBP       single      1.092    0.020
 GIO      HBP2   CBP       single      1.092    0.020
 GIO      CGP    CDP       single      1.524    0.020
 GIO      HGP1   CGP       single      1.092    0.020
 GIO      HGP2   CGP       single      1.092    0.020
 GIO      CDP    NP        single      1.455    0.020
 GIO      HDP1   CDP       single      1.092    0.020
 GIO      HDP2   CDP       single      1.092    0.020
 GIO      NP     C         single      1.330    0.020
 GIO      C      O         double      1.220    0.020
 GIO      CA     C         single      1.510    0.020
 GIO      N      CA        single      1.450    0.020
 GIO      HAC1   CA        single      1.092    0.020
 GIO      HAC2   CA        single      1.092    0.020
 GIO      H      N         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
 GIO      O      C      CA      120.500    3.000
 GIO      O      C      NP      123.000    3.000
 GIO      CA     C      NP      116.500    3.000
 GIO      C      CA     HAC1    109.470    3.000
 GIO      C      CA     HAC2    109.470    3.000
 GIO      C      CA     N       111.600    3.000
 GIO      HAC1   CA     HAC2    107.900    3.000
 GIO      HAC1   CA     N       109.470    3.000
 GIO      HAC2   CA     N       109.470    3.000
 GIO      CA     N      H       118.500    3.000
 GIO      CA     N      CP      121.500    3.000
 GIO      H      N      CP      120.000    3.000
 GIO      N      CP     OP      123.000    3.000
 GIO      N      CP     CAP     116.500    3.000
 GIO      OP     CP     CAP     120.500    3.000
 GIO      C      NP     CAP     121.000    3.000
 GIO      C      NP     CDP     127.000    3.000
 GIO      CAP    NP     CDP     112.000    3.000
 GIO      NP     CAP    HAP     109.470    3.000
 GIO      NP     CAP    CP      111.600    3.000
 GIO      NP     CAP    CBP     105.000    3.000
 GIO      CP     CAP    CBP     109.470    3.000
 GIO      HAP    CAP    CP      108.810    3.000
 GIO      HAP    CAP    CBP     108.340    3.000
 GIO      NP     CDP    HDP1    109.470    3.000
 GIO      NP     CDP    HDP2    109.470    3.000
 GIO      NP     CDP    CGP     105.000    3.000
 GIO      HDP1   CDP    HDP2    107.900    3.000
 GIO      HDP1   CDP    CGP     109.470    3.000
 GIO      HDP2   CDP    CGP     109.470    3.000
 GIO      CDP    CGP    HGP1    109.470    3.000
 GIO      CDP    CGP    HGP2    109.470    3.000
 GIO      CDP    CGP    CBP     111.000    3.000
 GIO      HGP1   CGP    HGP2    107.900    3.000
 GIO      HGP1   CGP    CBP     109.470    3.000
 GIO      HGP2   CGP    CBP     109.470    3.000
 GIO      CGP    CBP    HBP2    109.470    3.000
 GIO      CGP    CBP    HBP1    109.470    3.000
 GIO      CGP    CBP    CAP     111.000    3.000
 GIO      HBP2   CBP    HBP1    107.900    3.000
 GIO      HBP2   CBP    CAP     109.470    3.000
 GIO      HBP1   CBP    CAP     109.470    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
 GIO      var_1    O      C      CA     N       -150.000   20.000   3
 GIO      var_2    C      CA     N      CP       -30.000   20.000   3
 GIO      CONST_1  CA     N      CP     OP       180.000    0.000   0
 GIO      var_3    N      CP     CAP    NP        30.000   20.000   3
 GIO      CONST_2  O      C      NP     CDP        0.000    0.000   0
 GIO      var_4    C      NP     CAP    CP       -30.000   20.000   3
 GIO      var_5    NP     CAP    CBP    CGP      -30.000   20.000   3
 GIO      var_6    C      NP     CDP    CGP      180.000   20.000   1
 GIO      var_7    NP     CDP    CGP    CBP      -30.000   20.000   3
 GIO      var_8    CDP    CGP    CBP    CAP       30.000   20.000   3
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
 GIO      chir_01  CAP    CP     CBP    NP        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
 GIO      plan-1    CP        0.020
 GIO      plan-1    OP        0.020
 GIO      plan-1    CAP       0.020
 GIO      plan-1    N         0.020
 GIO      plan-1    H         0.020
 GIO      plan-2    NP        0.020
 GIO      plan-2    CAP       0.020
 GIO      plan-2    CDP       0.020
 GIO      plan-2    C         0.020
 GIO      plan-3    C         0.020
 GIO      plan-3    NP        0.020
 GIO      plan-3    O         0.020
 GIO      plan-3    CA        0.020
 GIO      plan-4    N         0.020
 GIO      plan-4    CP        0.020
 GIO      plan-4    CA        0.020
 GIO      plan-4    H         0.020
# ------------------------------------------------------
