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
CXM      CXM 'N-CARBOXYMETHIONINE                 ' M-peptide          22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CXM
#
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
 CXM           OXT    O    OC       -0.500      0.000    0.000    0.000
 CXM           C      C    C         0.000     -0.974   -0.779   -0.098
 CXM           O      O    OC       -0.500     -0.897   -1.786   -0.836
 CXM           CA     C    CH1       0.000     -2.240   -0.503    0.672
 CXM           HA     H    H         0.000     -2.737   -1.454    0.911
 CXM           N      N    NH1       0.000     -1.913    0.202    1.913
 CXM           H      H    H         0.000     -1.885    1.211    1.928
 CXM           CN     C    C         0.000     -1.648   -0.496    3.035
 CXM           ON2    O    OH1       0.000     -1.347    0.152    4.176
 CXM           HO2    H    H         0.000     -1.186   -0.490    4.882
 CXM           ON1    O    O         0.000     -1.682   -1.710    3.017
 CXM           CB     C    CH2       0.000     -3.174    0.361   -0.175
 CXM           HB2    H    H         0.000     -3.417   -0.165   -1.100
 CXM           HB3    H    H         0.000     -2.679    1.305   -0.414
 CXM           CG     C    CH2       0.000     -4.458    0.641    0.606
 CXM           HG2    H    H         0.000     -4.213    1.166    1.532
 CXM           HG3    H    H         0.000     -4.951   -0.304    0.845
 CXM           SD     S    S2        0.000     -5.567    1.667   -0.397
 CXM           CE     C    CH3       0.000     -6.965    1.835    0.746
 CXM           HE3    H    H         0.000     -7.362    0.877    0.978
 CXM           HE2    H    H         0.000     -6.646    2.303    1.644
 CXM           HE1    H    H         0.000     -7.729    2.425    0.302
#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
# CXM      OXT    n/a    C      START
# CXM      C      OXT    CA     .
# CXM      O      C      .      .
# CXM      CA     C      CB     .
# CXM      HA     CA     .      .
# CXM      N      CA     CN     .
# CXM      H      N      .      .
# CXM      CN     N      ON1    .
# CXM      ON2    CN     HO2    .
## CXM      HO2    ON2    .      .
# CXM      ON1    CN     .      .
# CXM      CB     CA     CG     .
# CXM      HB2    CB     .      .
# CXM      HB3    CB     .      .
# CXM      CG     CB     SD     .
# CXM      HG2    CG     .      .
# CXM      HG3    CG     .      .
# CXM      SD     CG     CE     .
# CXM      CE     SD     HE1    .
# CXM      HE3    CE     .      .
# CXM      HE2    CE     .      .
# CXM      HE1    CE     .      END
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
 CXM      N      CA        single      1.450    0.020
 CXM      CN     N         single      1.330    0.020
 CXM      H      N         single      1.010    0.020
 CXM      CB     CA        single      1.524    0.020
 CXM      CA     C         single      1.500    0.020
 CXM      HA     CA        single      1.099    0.020
 CXM      CG     CB        single      1.524    0.020
 CXM      HB2    CB        single      1.092    0.020
 CXM      HB3    CB        single      1.092    0.020
 CXM      SD     CG        single      1.762    0.020
 CXM      HG2    CG        single      1.092    0.020
 CXM      HG3    CG        single      1.092    0.020
 CXM      CE     SD        single      1.762    0.020
 CXM      HE1    CE        single      1.059    0.020
 CXM      HE2    CE        single      1.059    0.020
 CXM      HE3    CE        single      1.059    0.020
 CXM      O      C         deloc       1.250    0.020
 CXM      C      OXT       deloc       1.250    0.020
 CXM      ON1    CN        double      1.220    0.020
 CXM      ON2    CN        single      1.330    0.020
 CXM      HO2    ON2       single      0.967    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
 CXM      OXT    C      O       123.000    3.000
 CXM      OXT    C      CA      118.500    3.000
 CXM      O      C      CA      118.500    3.000
 CXM      C      CA     HA      108.810    3.000
 CXM      C      CA     N       111.600    3.000
 CXM      C      CA     CB      109.470    3.000
 CXM      HA     CA     N       108.550    3.000
 CXM      HA     CA     CB      108.340    3.000
 CXM      N      CA     CB      110.000    3.000
 CXM      CA     N      H       118.500    3.000
 CXM      CA     N      CN      121.500    3.000
 CXM      H      N      CN      120.000    3.000
 CXM      N      CN     ON2     120.000    3.000
 CXM      N      CN     ON1     123.000    3.000
 CXM      ON2    CN     ON1     119.000    3.000
 CXM      CN     ON2    HO2     109.470    3.000
 CXM      CA     CB     HB2     109.470    3.000
 CXM      CA     CB     HB3     109.470    3.000
 CXM      CA     CB     CG      111.000    3.000
 CXM      HB2    CB     HB3     107.900    3.000
 CXM      HB2    CB     CG      109.470    3.000
 CXM      HB3    CB     CG      109.470    3.000
 CXM      CB     CG     HG2     109.470    3.000
 CXM      CB     CG     HG3     109.470    3.000
 CXM      CB     CG     SD      109.500    3.000
 CXM      HG2    CG     HG3     107.900    3.000
 CXM      HG2    CG     SD      109.500    3.000
 CXM      HG3    CG     SD      109.500    3.000
 CXM      CG     SD     CE      100.087    3.000
 CXM      SD     CE     HE3     109.500    3.000
 CXM      SD     CE     HE2     109.500    3.000
 CXM      SD     CE     HE1     109.500    3.000
 CXM      HE3    CE     HE2     109.470    3.000
 CXM      HE3    CE     HE1     109.470    3.000
 CXM      HE2    CE     HE1     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
 CXM      var_1    OXT    C      CA     CB        90.029   20.000   3
 CXM      var_2    C      CA     N      CN       -89.947   20.000   3
 CXM      CONST_1  CA     N      CN     ON1        0.000    0.000   0
 CXM      var_3    N      CN     ON2    HO2      179.964   20.000   1
 CXM      var_4    C      CA     CB     CG      -179.994   20.000   3
 CXM      var_5    CA     CB     CG     SD       179.976   20.000   3
 CXM      var_6    CB     CG     SD     CE       179.995   20.000   1
 CXM      var_7    CG     SD     CE     HE1     -179.976   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
 CXM      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
 CXM      plan-1    N         0.020
 CXM      plan-1    CA        0.020
 CXM      plan-1    CN        0.020
 CXM      plan-1    H         0.020
 CXM      plan-2    C         0.020
 CXM      plan-2    CA        0.020
 CXM      plan-2    O         0.020
 CXM      plan-2    OXT       0.020
 CXM      plan-3    CN        0.020
 CXM      plan-3    N         0.020
 CXM      plan-3    ON1       0.020
 CXM      plan-3    ON2       0.020
 CXM      plan-3    H         0.020
# ------------------------------------------------------
