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
MP8      MP8 '(4R)-4-methyl-L-proline             ' P-peptide          19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MP8
#
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
 MP8           OXT    O    OC       -0.500      0.000    0.000    0.000
 MP8           C      C    C         0.000     -1.189   -0.343    0.181
 MP8           O      O    OC       -0.500     -1.468   -1.202    1.047
 MP8           CA     C    CH1       0.000     -2.288    0.282   -0.640
 MP8           HA     H    H         0.000     -1.961    0.414   -1.681
 MP8           CB     C    CH2       0.000     -2.710    1.636   -0.031
 MP8           HB     H    H         0.000     -2.238    2.474   -0.548
 MP8           HBA    H    H         0.000     -2.477    1.688    1.034
 MP8           CG     C    CH1       0.000     -4.239    1.704   -0.228
 MP8           HG     H    H         0.000     -4.747    1.770    0.744
 MP8           CE     C    CH3       0.000     -4.609    2.903   -1.105
 MP8           HEB    H    H         0.000     -5.660    2.938   -1.232
 MP8           HEA    H    H         0.000     -4.281    3.796   -0.640
 MP8           HE     H    H         0.000     -4.143    2.807   -2.051
 MP8           CD     C    CH2       0.000     -4.611    0.385   -0.939
 MP8           HD     H    H         0.000     -4.651    0.506   -2.024
 MP8           HDA    H    H         0.000     -5.563   -0.014   -0.583
 MP8           N      N    NH1       0.000     -3.515   -0.553   -0.585
 MP8           H2     H    H         0.000     -3.588   -1.534   -0.358
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
 MP8      OXT    n/a    C      START
 MP8      C      OXT    CA     .
 MP8      O      C      .      .
 MP8      CA     C      CB     .
 MP8      HA     CA     .      .
 MP8      CB     CA     CG     .
 MP8      HB     CB     .      .
 MP8      HBA    CB     .      .
 MP8      CG     CB     CD     .
 MP8      HG     CG     .      .
 MP8      CE     CG     HE     .
 MP8      HEB    CE     .      .
 MP8      HEA    CE     .      .
 MP8      HE     CE     .      .
 MP8      CD     CG     N      .
 MP8      HD     CD     .      .
 MP8      HDA    CD     .      .
 MP8      N      CD     H2     .
 MP8      H2     N      .      END
 MP8      N      CA     .    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
 MP8      O      C         deloc       1.250    0.020
 MP8      CA     C         single      1.500    0.020
 MP8      C      OXT       deloc       1.250    0.020
 MP8      N      CA        single      1.450    0.020
 MP8      N      CD        single      1.450    0.020
 MP8      H2     N         single      1.010    0.020
 MP8      CB     CA        single      1.524    0.020
 MP8      HA     CA        single      1.099    0.020
 MP8      CG     CB        single      1.524    0.020
 MP8      HB     CB        single      1.092    0.020
 MP8      HBA    CB        single      1.092    0.020
 MP8      CD     CG        single      1.524    0.020
 MP8      HD     CD        single      1.092    0.020
 MP8      HDA    CD        single      1.092    0.020
 MP8      CE     CG        single      1.524    0.020
 MP8      HE     CE        single      1.059    0.020
 MP8      HEA    CE        single      1.059    0.020
 MP8      HEB    CE        single      1.059    0.020
 MP8      HG     CG        single      1.099    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
 MP8      OXT    C      O       123.000    3.000
 MP8      OXT    C      CA      118.500    3.000
 MP8      O      C      CA      118.500    3.000
 MP8      C      CA     HA      108.810    3.000
 MP8      C      CA     CB      109.470    3.000
 MP8      C      CA     N       111.600    3.000
 MP8      HA     CA     CB      108.340    3.000
 MP8      HA     CA     N       108.550    3.000
 MP8      CB     CA     N       110.000    3.000
 MP8      CA     CB     HB      109.470    3.000
 MP8      CA     CB     HBA     109.470    3.000
 MP8      CA     CB     CG      111.000    3.000
 MP8      HB     CB     HBA     107.900    3.000
 MP8      HB     CB     CG      109.470    3.000
 MP8      HBA    CB     CG      109.470    3.000
 MP8      CB     CG     HG      108.340    3.000
 MP8      CB     CG     CE      111.000    3.000
 MP8      CB     CG     CD      109.470    3.000
 MP8      HG     CG     CE      108.340    3.000
 MP8      HG     CG     CD      108.340    3.000
 MP8      CE     CG     CD      111.000    3.000
 MP8      CG     CE     HEB     109.470    3.000
 MP8      CG     CE     HEA     109.470    3.000
 MP8      CG     CE     HE      109.470    3.000
 MP8      HEB    CE     HEA     109.470    3.000
 MP8      HEB    CE     HE      109.470    3.000
 MP8      HEA    CE     HE      109.470    3.000
 MP8      CG     CD     HD      109.470    3.000
 MP8      CG     CD     HDA     109.470    3.000
 MP8      CG     CD     N       110.000    3.000
 MP8      HD     CD     HDA     107.900    3.000
 MP8      HD     CD     N       109.470    3.000
 MP8      HDA    CD     N       109.470    3.000
 MP8      CD     N      H2      118.500    3.000
 MP8      CD     N      CA      120.000    3.000
 MP8      H2     N      CA      118.500    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
 MP8      var_1    OXT    C      CA     CB       -83.085   20.000   3
 MP8      var_2    C      CA     CB     CG      -150.000   20.000   3
 MP8      var_3    CA     CB     CG     CD         0.000   20.000   3
 MP8      var_4    CB     CG     CE     HE        59.992   20.000   3
 MP8      var_5    CB     CG     CD     N         30.000   20.000   3
 MP8      var_6    CG     CD     N      CA       -30.000   20.000   3
 MP8      var_7    CD     N      CA     C        150.000   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
 MP8      chir_01  CA     C      N      CB        negativ
 MP8      chir_02  CG     CB     CD     CE        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
 MP8      plan-1    C         0.020
 MP8      plan-1    O         0.020
 MP8      plan-1    CA        0.020
 MP8      plan-1    OXT       0.020
 MP8      plan-2    N         0.020
 MP8      plan-2    CA        0.020
 MP8      plan-2    CD        0.020
 MP8      plan-2    H2        0.020
# ------------------------------------------------------
