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
MND      MND 'N-methyl-D-asparagine               ' peptide            19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MND
#
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
 MND           N      N    NH2       0.000      0.000    0.000    0.000
 MND           HN1    H    H         0.000      0.366    0.536   -0.778
 MND           HN2    H    H         0.000      0.625   -0.595    0.531
 MND           CA     C    CH1       0.000     -1.423    0.085    0.355
 MND           HA     H    H         0.000     -1.521    0.366    1.412
 MND           CB     C    CH2       0.000     -2.087   -1.275    0.126
 MND           HB2    H    H         0.000     -1.913   -1.595   -0.904
 MND           HB3    H    H         0.000     -3.161   -1.189    0.303
 MND           CG     C    C         0.000     -1.499   -2.287    1.074
 MND           OD1    O    O         0.000     -0.634   -1.955    1.857
 MND           ND2    N    NH1       0.000     -1.935   -3.563    1.053
 MND           HND2   H    H         0.000     -2.656   -3.839    0.402
 MND           CE2    C    CH3       0.000     -1.363   -4.548    1.975
 MND           HE23   H    H         0.000     -1.531   -4.239    2.975
 MND           HE22   H    H         0.000     -1.821   -5.491    1.818
 MND           HE21   H    H         0.000     -0.320   -4.632    1.804
 MND           C      C    C         0.000     -2.095    1.124   -0.506
 MND           O      O    OC       -0.500     -1.565    1.481   -1.582
 MND           OXT    O    OC       -0.500     -3.181    1.628   -0.145
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
 MND      N      n/a    CA     START
 MND      HN1    N      .      .
 MND      HN2    N      .      .
 MND      CA     N      C      .
 MND      HA     CA     .      .
 MND      CB     CA     CG     .
 MND      HB2    CB     .      .
 MND      HB3    CB     .      .
 MND      CG     CB     ND2    .
 MND      OD1    CG     .      .
 MND      ND2    CG     CE2    .
 MND      HND2   ND2    .      .
 MND      CE2    ND2    HE21   .
 MND      HE23   CE2    .      .
 MND      HE22   CE2    .      .
 MND      HE21   CE2    .      .
 MND      C      CA     .      END
 MND      O      C      .      .
 MND      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
 MND      CA     N         single      1.450    0.020
 MND      CB     CA        single      1.524    0.020
 MND      C      CA        single      1.500    0.020
 MND      CG     CB        single      1.510    0.020
 MND      OD1    CG        double      1.220    0.020
 MND      ND2    CG        single      1.330    0.020
 MND      CE2    ND2       single      1.450    0.020
 MND      O      C         deloc       1.250    0.020
 MND      OXT    C         deloc       1.250    0.020
 MND      HA     CA        single      1.099    0.020
 MND      HB2    CB        single      1.092    0.020
 MND      HB3    CB        single      1.092    0.020
 MND      HE21   CE2       single      1.059    0.020
 MND      HE22   CE2       single      1.059    0.020
 MND      HE23   CE2       single      1.059    0.020
 MND      HN1    N         single      1.010    0.020
 MND      HN2    N         single      1.010    0.020
 MND      HND2   ND2       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
 MND      HN1    N      HN2     120.000    3.000
 MND      HN1    N      CA      120.000    3.000
 MND      HN2    N      CA      120.000    3.000
 MND      N      CA     HA      109.470    3.000
 MND      N      CA     CB      109.470    3.000
 MND      N      CA     C       109.470    3.000
 MND      HA     CA     CB      108.340    3.000
 MND      HA     CA     C       108.810    3.000
 MND      CB     CA     C       109.470    3.000
 MND      CA     CB     HB2     109.470    3.000
 MND      CA     CB     HB3     109.470    3.000
 MND      CA     CB     CG      109.470    3.000
 MND      HB2    CB     HB3     107.900    3.000
 MND      HB2    CB     CG      109.470    3.000
 MND      HB3    CB     CG      109.470    3.000
 MND      CB     CG     OD1     120.500    3.000
 MND      CB     CG     ND2     116.500    3.000
 MND      OD1    CG     ND2     123.000    3.000
 MND      CG     ND2    HND2    120.000    3.000
 MND      CG     ND2    CE2     121.500    3.000
 MND      HND2   ND2    CE2     118.500    3.000
 MND      ND2    CE2    HE23    109.470    3.000
 MND      ND2    CE2    HE22    109.470    3.000
 MND      ND2    CE2    HE21    109.470    3.000
 MND      HE23   CE2    HE22    109.470    3.000
 MND      HE23   CE2    HE21    109.470    3.000
 MND      HE22   CE2    HE21    109.470    3.000
 MND      CA     C      O       118.500    3.000
 MND      CA     C      OXT     118.500    3.000
 MND      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
 MND      var_1    HN2    N      CA     C        175.000   20.000   1
 MND      var_2    N      CA     CB     CG        65.000   20.000   3
 MND      var_3    CA     CB     CG     ND2      179.968   20.000   3
 MND      CONST_1  CB     CG     ND2    CE2      180.000    0.000   0
 MND      var_4    CG     ND2    CE2    HE21     -59.932   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
 MND      chir_01  CA     N      CB     C         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
 MND      plan-1    N         0.020
 MND      plan-1    CA        0.020
 MND      plan-1    HN1       0.020
 MND      plan-1    HN2       0.020
 MND      plan-2    CG        0.020
 MND      plan-2    CB        0.020
 MND      plan-2    OD1       0.020
 MND      plan-2    ND2       0.020
 MND      plan-2    HND2      0.020
 MND      plan-3    ND2       0.020
 MND      plan-3    CG        0.020
 MND      plan-3    CE2       0.020
 MND      plan-3    HND2      0.020
 MND      plan-4    C         0.020
 MND      plan-4    CA        0.020
 MND      plan-4    O         0.020
 MND      plan-4    OXT       0.020
# ------------------------------------------------------
