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
CLG      CLG '2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO' peptide            38  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLG
#
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
 CLG           N      N    NH2       0.000      0.000    0.000    0.000
 CLG           HN1    H    H         0.000      0.968    0.059   -0.275
 CLG           HN2    H    H         0.000     -0.370   -0.856    0.383
 CLG           CA     C    CH1       0.000     -0.860    1.145   -0.155
 CLG           HA     H    H         0.000     -1.615    0.929   -0.923
 CLG           CB     C    CH2       0.000     -1.562    1.529    1.148
 CLG           HB2    H    H         0.000     -2.121    2.445    0.946
 CLG           HB3    H    H         0.000     -0.778    1.735    1.880
 CLG           CG     C    CH2       0.000     -2.513    0.460    1.703
 CLG           HG2    H    H         0.000     -1.919   -0.433    1.910
 CLG           HG3    H    H         0.000     -3.245    0.235    0.924
 CLG           CD     C    CH2       0.000     -3.240    0.899    2.978
 CLG           HD2    H    H         0.000     -3.843    1.776    2.730
 CLG           HD3    H    H         0.000     -2.482    1.176    3.713
 CLG           CE     C    CH2       0.000     -4.140   -0.194    3.558
 CLG           HE2    H    H         0.000     -4.583    0.184    4.482
 CLG           HE3    H    H         0.000     -3.519   -1.063    3.783
 CLG           NZ     N    NH1       0.000     -5.198   -0.576    2.632
 CLG           HNZ    H    H         0.000     -5.019   -1.324    1.976
 CLG           CH     C    C         0.000     -6.435    0.039    2.610
 CLG           OI     O    O         0.000     -6.790    0.958    3.344
 CLG           CI     C    CH2       0.000     -7.319   -0.563    1.549
 CLG           HI1    H    H         0.000     -7.460   -1.626    1.755
 CLG           HI2    H    H         0.000     -6.846   -0.443    0.572
 CLG           NJ     N    NH1       0.000     -8.624    0.116    1.550
 CLG           HNJ    H    H         0.000     -9.362   -0.246    2.137
 CLG           CK     C    C         0.000     -8.872    1.223    0.780
 CLG           OL     O    O         0.000     -8.081    1.777    0.020
 CLG           CL     C    CH2       0.000    -10.291    1.710    0.979
 CLG           HL1    H    H         0.000    -10.430    1.970    2.031
 CLG           HL2    H    H         0.000    -10.980    0.906    0.711
 CLG           OM     O    O2        0.000    -10.549    2.841    0.175
 CLG           NM     N    NH2       0.000    -11.926    3.255    0.416
 CLG           HNM2   H    H         0.000    -12.568    2.712    1.017
 CLG           HNM1   H    H         0.000    -12.326    4.111   -0.004
 CLG           C      C    C         0.000      0.021    2.284   -0.629
 CLG           O      O    OC       -0.500      1.204    2.480   -0.272
 CLG           OXT    O    OC       -0.500     -0.590    3.056   -1.402
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
 CLG      N      n/a    CA     START
 CLG      HN1    N      .      .
 CLG      HN2    N      .      .
 CLG      CA     N      C      .
 CLG      HA     CA     .      .
 CLG      CB     CA     CG     .
 CLG      HB2    CB     .      .
 CLG      HB3    CB     .      .
 CLG      CG     CB     CD     .
 CLG      HG2    CG     .      .
 CLG      HG3    CG     .      .
 CLG      CD     CG     CE     .
 CLG      HD2    CD     .      .
 CLG      HD3    CD     .      .
 CLG      CE     CD     NZ     .
 CLG      HE2    CE     .      .
 CLG      HE3    CE     .      .
 CLG      NZ     CE     CH     .
 CLG      HNZ    NZ     .      .
 CLG      CH     NZ     CI     .
 CLG      OI     CH     .      .
 CLG      CI     CH     NJ     .
 CLG      HI1    CI     .      .
 CLG      HI2    CI     .      .
 CLG      NJ     CI     CK     .
 CLG      HNJ    NJ     .      .
 CLG      CK     NJ     CL     .
 CLG      OL     CK     .      .
 CLG      CL     CK     OM     .
 CLG      HL1    CL     .      .
 CLG      HL2    CL     .      .
 CLG      OM     CL     NM     .
 CLG      NM     OM     HNM1   .
 CLG      HNM2   NM     .      .
 CLG      HNM1   NM     .      .
 CLG      C      CA     .      END
 CLG      O      C      .      .
 CLG      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
 CLG      CA     N         single      1.450    0.020
 CLG      CB     CA        single      1.524    0.020
 CLG      C      CA        single      1.500    0.020
 CLG      HA     CA        single      1.099    0.020
 CLG      CG     CB        single      1.524    0.020
 CLG      HB2    CB        single      1.092    0.020
 CLG      HB3    CB        single      1.092    0.020
 CLG      CD     CG        single      1.524    0.020
 CLG      HG2    CG        single      1.092    0.020
 CLG      HG3    CG        single      1.092    0.020
 CLG      CE     CD        single      1.524    0.020
 CLG      HD2    CD        single      1.092    0.020
 CLG      HD3    CD        single      1.092    0.020
 CLG      NZ     CE        single      1.450    0.020
 CLG      HE2    CE        single      1.092    0.020
 CLG      HE3    CE        single      1.092    0.020
 CLG      CH     NZ        single      1.330    0.020
 CLG      OI     CH        double      1.220    0.020
 CLG      CI     CH        single      1.510    0.020
 CLG      NJ     CI        single      1.450    0.020
 CLG      HI1    CI        single      1.092    0.020
 CLG      HI2    CI        single      1.092    0.020
 CLG      CK     NJ        single      1.330    0.020
 CLG      OL     CK        double      1.220    0.020
 CLG      CL     CK        single      1.510    0.020
 CLG      O      C         deloc       1.250    0.020
 CLG      OXT    C         deloc       1.250    0.020
 CLG      OM     CL        single      1.426    0.020
 CLG      HL1    CL        single      1.092    0.020
 CLG      HL2    CL        single      1.092    0.020
 CLG      NM     OM        single      1.335    0.020
 CLG      HN1    N         single      1.010    0.020
 CLG      HN2    N         single      1.010    0.020
 CLG      HNZ    NZ        single      1.010    0.020
 CLG      HNJ    NJ        single      1.010    0.020
 CLG      HNM1   NM        single      1.010    0.020
 CLG      HNM2   NM        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
 CLG      HN1    N      HN2     120.000    3.000
 CLG      HN1    N      CA      120.000    3.000
 CLG      HN2    N      CA      120.000    3.000
 CLG      N      CA     HA      109.470    3.000
 CLG      N      CA     CB      109.470    3.000
 CLG      N      CA     C       109.470    3.000
 CLG      HA     CA     CB      108.340    3.000
 CLG      HA     CA     C       108.810    3.000
 CLG      CB     CA     C       109.470    3.000
 CLG      CA     CB     HB2     109.470    3.000
 CLG      CA     CB     HB3     109.470    3.000
 CLG      CA     CB     CG      111.000    3.000
 CLG      HB2    CB     HB3     107.900    3.000
 CLG      HB2    CB     CG      109.470    3.000
 CLG      HB3    CB     CG      109.470    3.000
 CLG      CB     CG     HG2     109.470    3.000
 CLG      CB     CG     HG3     109.470    3.000
 CLG      CB     CG     CD      111.000    3.000
 CLG      HG2    CG     HG3     107.900    3.000
 CLG      HG2    CG     CD      109.470    3.000
 CLG      HG3    CG     CD      109.470    3.000
 CLG      CG     CD     HD2     109.470    3.000
 CLG      CG     CD     HD3     109.470    3.000
 CLG      CG     CD     CE      111.000    3.000
 CLG      HD2    CD     HD3     107.900    3.000
 CLG      HD2    CD     CE      109.470    3.000
 CLG      HD3    CD     CE      109.470    3.000
 CLG      CD     CE     HE2     109.470    3.000
 CLG      CD     CE     HE3     109.470    3.000
 CLG      CD     CE     NZ      112.000    3.000
 CLG      HE2    CE     HE3     107.900    3.000
 CLG      HE2    CE     NZ      109.470    3.000
 CLG      HE3    CE     NZ      109.470    3.000
 CLG      CE     NZ     HNZ     118.500    3.000
 CLG      CE     NZ     CH      121.500    3.000
 CLG      HNZ    NZ     CH      120.000    3.000
 CLG      NZ     CH     OI      123.000    3.000
 CLG      NZ     CH     CI      116.500    3.000
 CLG      OI     CH     CI      120.500    3.000
 CLG      CH     CI     HI1     109.470    3.000
 CLG      CH     CI     HI2     109.470    3.000
 CLG      CH     CI     NJ      111.600    3.000
 CLG      HI1    CI     HI2     107.900    3.000
 CLG      HI1    CI     NJ      109.470    3.000
 CLG      HI2    CI     NJ      109.470    3.000
 CLG      CI     NJ     HNJ     118.500    3.000
 CLG      CI     NJ     CK      121.500    3.000
 CLG      HNJ    NJ     CK      120.000    3.000
 CLG      NJ     CK     OL      123.000    3.000
 CLG      NJ     CK     CL      116.500    3.000
 CLG      OL     CK     CL      120.500    3.000
 CLG      CK     CL     HL1     109.470    3.000
 CLG      CK     CL     HL2     109.470    3.000
 CLG      CK     CL     OM      109.470    3.000
 CLG      HL1    CL     HL2     107.900    3.000
 CLG      HL1    CL     OM      109.470    3.000
 CLG      HL2    CL     OM      109.470    3.000
 CLG      CL     OM     NM      120.000    3.000
 CLG      OM     NM     HNM2    120.000    3.000
 CLG      OM     NM     HNM1    120.000    3.000
 CLG      HNM2   NM     HNM1    120.000    3.000
 CLG      CA     C      O       118.500    3.000
 CLG      CA     C      OXT     118.500    3.000
 CLG      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
 CLG      var_1    HN2    N      CA     C        175.000   20.000   1
 CLG      var_2    N      CA     CB     CG       -62.879   20.000   3
 CLG      var_3    CA     CB     CG     CD      -177.751   20.000   3
 CLG      var_4    CB     CG     CD     CE      -177.529   20.000   3
 CLG      var_5    CG     CD     CE     NZ       -61.656   20.000   3
 CLG      var_6    CD     CE     NZ     CH       -89.997   20.000   3
 CLG      CONST_1  CE     NZ     CH     CI       180.000    0.000   0
 CLG      var_7    NZ     CH     CI     NJ      -179.833   20.000   3
 CLG      var_8    CH     CI     NJ     CK        90.017   20.000   3
 CLG      CONST_2  CI     NJ     CK     CL       180.000    0.000   0
 CLG      var_9    NJ     CK     CL     OM      -179.378   20.000   3
 CLG      var_10   CK     CL     OM     NM       179.997   20.000   1
 CLG      var_11   CL     OM     NM     HNM1     175.000   20.000   1
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
 CLG      chir_01  CA     N      CB     C         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
 CLG      plan-1    N         0.020
 CLG      plan-1    CA        0.020
 CLG      plan-1    HN1       0.020
 CLG      plan-1    HN2       0.020
 CLG      plan-2    NZ        0.020
 CLG      plan-2    CE        0.020
 CLG      plan-2    CH        0.020
 CLG      plan-2    HNZ       0.020
 CLG      plan-3    CH        0.020
 CLG      plan-3    NZ        0.020
 CLG      plan-3    OI        0.020
 CLG      plan-3    CI        0.020
 CLG      plan-3    HNZ       0.020
 CLG      plan-4    NJ        0.020
 CLG      plan-4    CI        0.020
 CLG      plan-4    CK        0.020
 CLG      plan-4    HNJ       0.020
 CLG      plan-5    CK        0.020
 CLG      plan-5    NJ        0.020
 CLG      plan-5    OL        0.020
 CLG      plan-5    CL        0.020
 CLG      plan-5    HNJ       0.020
 CLG      plan-6    C         0.020
 CLG      plan-6    CA        0.020
 CLG      plan-6    O         0.020
 CLG      plan-6    OXT       0.020
 CLG      plan-7    NM        0.020
 CLG      plan-7    OM        0.020
 CLG      plan-7    HNM1      0.020
 CLG      plan-7    HNM2      0.020
# ------------------------------------------------------
