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
CML      CML '(2S)-2-{[(2R)-2-amino-2-carboxyethyl' peptide            23  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CML
#
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
 CML           N      N    NH2       0.000      0.000    0.000    0.000
 CML           HN1    H    H         0.000      0.781   -0.472    0.441
 CML           HN2    H    H         0.000     -0.045    0.048   -1.011
 CML           CA     C    CH1       0.000     -1.056    0.609    0.819
 CML           HA     H    H         0.000     -1.047    1.699    0.677
 CML           CB     C    CH2       0.000     -2.416    0.050    0.396
 CML           HB1    H    H         0.000     -3.201    0.502    1.007
 CML           HB2    H    H         0.000     -2.424   -1.033    0.539
 CML           SG     S    S2        0.000     -2.711    0.434   -1.352
 CML           C2     C    CH1       0.000     -4.342   -0.297   -1.661
 CML           H2     H    H         0.000     -5.066    0.102   -0.936
 CML           C1     C    C         0.000     -4.258   -1.794   -1.514
 CML           O2     O    OC       -0.500     -3.637   -2.472   -2.363
 CML           O1     O    OC       -0.500     -4.809   -2.360   -0.544
 CML           C3     C    CH2       0.000     -4.796    0.052   -3.081
 CML           H31    H    H         0.000     -5.735   -0.462   -3.298
 CML           H32    H    H         0.000     -4.034   -0.267   -3.794
 CML           C4     C    C         0.000     -4.999    1.541   -3.191
 CML           O5     O    OC       -0.500     -4.794    2.275   -2.200
 CML           O4     O    OC       -0.500     -5.368    2.043   -4.276
 CML           C      C    C         0.000     -0.811    0.289    2.272
 CML           O      O    OC       -0.500     -0.079   -0.675    2.586
 CML           OXT    O    OC       -0.500     -1.341    0.989    3.163
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
 CML      N      n/a    CA     START
 CML      HN1    N      .      .
 CML      HN2    N      .      .
 CML      CA     N      C      .
 CML      HA     CA     .      .
 CML      CB     CA     SG     .
 CML      HB1    CB     .      .
 CML      HB2    CB     .      .
 CML      SG     CB     C2     .
 CML      C2     SG     C3     .
 CML      H2     C2     .      .
 CML      C1     C2     O1     .
 CML      O2     C1     .      .
 CML      O1     C1     .      .
 CML      C3     C2     C4     .
 CML      H31    C3     .      .
 CML      H32    C3     .      .
 CML      C4     C3     O4     .
 CML      O5     C4     .      .
 CML      O4     C4     .      .
 CML      C      CA     .      END
 CML      O      C      .      .
 CML      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
 CML      O      C         deloc       1.250    0.020
 CML      O1     C1        deloc       1.250    0.020
 CML      O2     C1        deloc       1.250    0.020
 CML      C1     C2        single      1.500    0.020
 CML      C2     SG        single      1.765    0.020
 CML      C3     C2        single      1.524    0.020
 CML      OXT    C         deloc       1.250    0.020
 CML      C      CA        single      1.500    0.020
 CML      SG     CB        single      1.762    0.020
 CML      CB     CA        single      1.524    0.020
 CML      C4     C3        single      1.510    0.020
 CML      CA     N         single      1.450    0.020
 CML      O5     C4        deloc       1.250    0.020
 CML      O4     C4        deloc       1.250    0.020
 CML      H31    C3        single      1.092    0.020
 CML      H32    C3        single      1.092    0.020
 CML      H2     C2        single      1.099    0.020
 CML      HB1    CB        single      1.092    0.020
 CML      HB2    CB        single      1.092    0.020
 CML      HA     CA        single      1.099    0.020
 CML      HN1    N         single      1.010    0.020
 CML      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
 CML      HN1    N      HN2     120.000    3.000
 CML      HN1    N      CA      120.000    3.000
 CML      HN2    N      CA      120.000    3.000
 CML      N      CA     HA      109.470    3.000
 CML      N      CA     CB      109.470    3.000
 CML      N      CA     C       109.470    3.000
 CML      HA     CA     CB      108.340    3.000
 CML      HA     CA     C       108.810    3.000
 CML      CB     CA     C       109.470    3.000
 CML      CA     CB     HB1     109.470    3.000
 CML      CA     CB     HB2     109.470    3.000
 CML      CA     CB     SG      109.500    3.000
 CML      HB1    CB     HB2     107.900    3.000
 CML      HB1    CB     SG      109.500    3.000
 CML      HB2    CB     SG      109.500    3.000
 CML      CB     SG     C2      102.987    3.000
 CML      SG     C2     H2      109.500    3.000
 CML      SG     C2     C1      109.500    3.000
 CML      SG     C2     C3      109.500    3.000
 CML      H2     C2     C1      108.810    3.000
 CML      H2     C2     C3      108.340    3.000
 CML      C1     C2     C3      109.470    3.000
 CML      C2     C1     O2      118.500    3.000
 CML      C2     C1     O1      118.500    3.000
 CML      O2     C1     O1      123.000    3.000
 CML      C2     C3     H31     109.470    3.000
 CML      C2     C3     H32     109.470    3.000
 CML      C2     C3     C4      109.470    3.000
 CML      H31    C3     H32     107.900    3.000
 CML      H31    C3     C4      109.470    3.000
 CML      H32    C3     C4      109.470    3.000
 CML      C3     C4     O5      118.500    3.000
 CML      C3     C4     O4      118.500    3.000
 CML      O5     C4     O4      123.000    3.000
 CML      CA     C      O       118.500    3.000
 CML      CA     C      OXT     118.500    3.000
 CML      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
 CML      var_1    HN2    N      CA     C        175.000   20.000   1
 CML      var_2    N      CA     CB     SG       -60.034   20.000   3
 CML      var_3    CA     CB     SG     C2      -179.993   20.000   1
 CML      var_4    CB     SG     C2     C3       174.990   20.000   1
 CML      var_5    SG     C2     C1     O1       110.018   20.000   3
 CML      var_6    SG     C2     C3     C4       -65.012   20.000   3
 CML      var_7    C2     C3     C4     O4       179.752   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
 CML      chir_01  C2     C3     C1     SG        negativ
 CML      chir_02  CA     CB     C      N         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
 CML      plan-1    C4        0.020
 CML      plan-1    O5        0.020
 CML      plan-1    O4        0.020
 CML      plan-1    C3        0.020
 CML      plan-2    C1        0.020
 CML      plan-2    C2        0.020
 CML      plan-2    O1        0.020
 CML      plan-2    O2        0.020
 CML      plan-3    C         0.020
 CML      plan-3    CA        0.020
 CML      plan-3    O         0.020
 CML      plan-3    OXT       0.020
 CML      plan-4    N         0.020
 CML      plan-4    CA        0.020
 CML      plan-4    HN1       0.020
 CML      plan-4    HN2       0.020
# ------------------------------------------------------
