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
MEG      MEG '(2S,3S)-2-azanyl-3-methyl-pentanedio' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEG
#
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
 MEG           N      N    NH2       0.000      0.000    0.000    0.000
 MEG           HN1    H    H         0.000      0.827   -0.240   -0.534
 MEG           HN2    H    H         0.000     -0.169    0.968    0.247
 MEG           CA     C    CH1       0.000     -0.945   -1.046    0.412
 MEG           HA     H    H         0.000     -0.949   -1.124    1.509
 MEG           CB     C    CH1       0.000     -2.348   -0.687   -0.079
 MEG           HB     H    H         0.000     -2.344   -0.608   -1.175
 MEG           C1     C    CH3       0.000     -3.333   -1.776    0.351
 MEG           H13    H    H         0.000     -3.040   -2.704   -0.067
 MEG           H12    H    H         0.000     -3.338   -1.852    1.408
 MEG           H11    H    H         0.000     -4.306   -1.528    0.012
 MEG           CG     C    CH2       0.000     -2.774    0.652    0.527
 MEG           HG2    H    H         0.000     -2.023    1.411    0.295
 MEG           HG3    H    H         0.000     -2.862    0.549    1.610
 MEG           CD     C    C         0.000     -4.102    1.066   -0.051
 MEG           OE1    O    OC       -0.500     -4.673    0.337   -0.892
 MEG           OE2    O    OC       -0.500     -4.635    2.138    0.311
 MEG           C      C    C         0.000     -0.526   -2.365   -0.184
 MEG           O      O    OC       -0.500      0.235   -2.390   -1.177
 MEG           OXT    O    OC       -0.500     -0.940   -3.436    0.313
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
 MEG      N      n/a    CA     START
 MEG      HN1    N      .      .
 MEG      HN2    N      .      .
 MEG      CA     N      C      .
 MEG      HA     CA     .      .
 MEG      CB     CA     CG     .
 MEG      HB     CB     .      .
 MEG      C1     CB     H11    .
 MEG      H13    C1     .      .
 MEG      H12    C1     .      .
 MEG      H11    C1     .      .
 MEG      CG     CB     CD     .
 MEG      HG2    CG     .      .
 MEG      HG3    CG     .      .
 MEG      CD     CG     OE2    .
 MEG      OE1    CD     .      .
 MEG      OE2    CD     .      .
 MEG      C      CA     .      END
 MEG      O      C      .      .
 MEG      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
 MEG      CA     N         single      1.450    0.020
 MEG      CB     CA        single      1.524    0.020
 MEG      C      CA        single      1.500    0.020
 MEG      HA     CA        single      1.099    0.020
 MEG      CG     CB        single      1.524    0.020
 MEG      C1     CB        single      1.524    0.020
 MEG      HB     CB        single      1.099    0.020
 MEG      CD     CG        single      1.510    0.020
 MEG      HG2    CG        single      1.092    0.020
 MEG      HG3    CG        single      1.092    0.020
 MEG      OE1    CD        deloc       1.250    0.020
 MEG      OE2    CD        deloc       1.250    0.020
 MEG      O      C         deloc       1.250    0.020
 MEG      H11    C1        single      1.059    0.020
 MEG      H12    C1        single      1.059    0.020
 MEG      H13    C1        single      1.059    0.020
 MEG      OXT    C         deloc       1.250    0.020
 MEG      HN1    N         single      1.010    0.020
 MEG      HN2    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
 MEG      HN1    N      HN2     120.000    3.000
 MEG      HN1    N      CA      120.000    3.000
 MEG      HN2    N      CA      120.000    3.000
 MEG      N      CA     HA      109.470    3.000
 MEG      N      CA     CB      109.470    3.000
 MEG      N      CA     C       109.470    3.000
 MEG      HA     CA     CB      108.340    3.000
 MEG      HA     CA     C       108.810    3.000
 MEG      CB     CA     C       109.470    3.000
 MEG      CA     CB     HB      108.340    3.000
 MEG      CA     CB     C1      111.000    3.000
 MEG      CA     CB     CG      111.000    3.000
 MEG      HB     CB     C1      108.340    3.000
 MEG      HB     CB     CG      108.340    3.000
 MEG      C1     CB     CG      111.000    3.000
 MEG      CB     C1     H13     109.470    3.000
 MEG      CB     C1     H12     109.470    3.000
 MEG      CB     C1     H11     109.470    3.000
 MEG      H13    C1     H12     109.470    3.000
 MEG      H13    C1     H11     109.470    3.000
 MEG      H12    C1     H11     109.470    3.000
 MEG      CB     CG     HG2     109.470    3.000
 MEG      CB     CG     HG3     109.470    3.000
 MEG      CB     CG     CD      109.470    3.000
 MEG      HG2    CG     HG3     107.900    3.000
 MEG      HG2    CG     CD      109.470    3.000
 MEG      HG3    CG     CD      109.470    3.000
 MEG      CG     CD     OE1     118.500    3.000
 MEG      CG     CD     OE2     118.500    3.000
 MEG      OE1    CD     OE2     123.000    3.000
 MEG      CA     C      O       118.500    3.000
 MEG      CA     C      OXT     118.500    3.000
 MEG      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
 MEG      var_1    HN2    N      CA     C        175.000   20.000   1
 MEG      var_2    N      CA     CB     CG       -60.023   20.000   3
 MEG      var_3    CA     CB     C1     H11      179.983   20.000   3
 MEG      var_4    CA     CB     CG     CD       175.031   20.000   3
 MEG      var_5    CB     CG     CD     OE2      179.993   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
 MEG      chir_01  CA     N      CB     C         negativ
 MEG      chir_02  CB     CA     CG     C1        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
 MEG      plan-1    N         0.020
 MEG      plan-1    CA        0.020
 MEG      plan-1    HN1       0.020
 MEG      plan-1    HN2       0.020
 MEG      plan-2    CD        0.020
 MEG      plan-2    CG        0.020
 MEG      plan-2    OE1       0.020
 MEG      plan-2    OE2       0.020
 MEG      plan-3    C         0.020
 MEG      plan-3    CA        0.020
 MEG      plan-3    O         0.020
 MEG      plan-3    OXT       0.020
# ------------------------------------------------------
