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
MCL      MCL 'NZ-(1-CARBOXYETHYL)-LYSINE          ' peptide            31  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCL
#
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
 MCL           N      N    NH2       0.000      0.000    0.000    0.000
 MCL           HN1    H    H         0.000      0.966    0.066   -0.280
 MCL           HN2    H    H         0.000     -0.352   -0.848    0.417
 MCL           CA     C    CH1       0.000     -0.882    1.122   -0.197
 MCL           HA     H    H         0.000     -1.636    0.862   -0.953
 MCL           CB     C    CH2       0.000     -1.588    1.544    1.094
 MCL           HB2    H    H         0.000     -2.164    2.442    0.859
 MCL           HB3    H    H         0.000     -0.805    1.793    1.814
 MCL           CG     C    CH2       0.000     -2.517    0.480    1.692
 MCL           HG2    H    H         0.000     -1.905   -0.392    1.932
 MCL           HG3    H    H         0.000     -3.246    0.212    0.925
 MCL           CD     C    CH2       0.000     -3.248    0.956    2.952
 MCL           HD2    H    H         0.000     -3.867    1.811    2.673
 MCL           HD3    H    H         0.000     -2.493    1.276    3.673
 MCL           CE     C    CH2       0.000     -4.127   -0.129    3.578
 MCL           HE2    H    H         0.000     -3.494   -0.989    3.808
 MCL           HE3    H    H         0.000     -4.882   -0.421    2.845
 MCL           NZ     N    NH1       0.000     -4.782    0.335    4.794
 MCL           HNZ    H    H         0.000     -4.669    1.258    5.189
 MCL           CX1    C    CH1       0.000     -5.620   -0.711    5.365
 MCL           HX1    H    H         0.000     -5.002   -1.590    5.594
 MCL           C1     C    CH3       0.000     -6.261   -0.196    6.643
 MCL           H13    H    H         0.000     -5.505    0.107    7.319
 MCL           H12    H    H         0.000     -6.885    0.629    6.416
 MCL           H11    H    H         0.000     -6.839   -0.967    7.082
 MCL           CX2    C    C         0.000     -6.652   -1.078    4.330
 MCL           O1     O    OC       -0.500     -6.499   -2.263    3.959
 MCL           O2     O    OC       -0.500     -7.539   -0.324    3.871
 MCL           C      C    C         0.000     -0.023    2.257   -0.719
 MCL           O      O    OC       -0.500      1.157    2.488   -0.373
 MCL           OXT    O    OC       -0.500     -0.650    2.987   -1.518
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
 MCL      N      n/a    CA     START
 MCL      HN1    N      .      .
 MCL      HN2    N      .      .
 MCL      CA     N      C      .
 MCL      HA     CA     .      .
 MCL      CB     CA     CG     .
 MCL      HB2    CB     .      .
 MCL      HB3    CB     .      .
 MCL      CG     CB     CD     .
 MCL      HG2    CG     .      .
 MCL      HG3    CG     .      .
 MCL      CD     CG     CE     .
 MCL      HD2    CD     .      .
 MCL      HD3    CD     .      .
 MCL      CE     CD     NZ     .
 MCL      HE2    CE     .      .
 MCL      HE3    CE     .      .
 MCL      NZ     CE     CX1    .
 MCL      HNZ    NZ     .      .
 MCL      CX1    NZ     CX2    .
 MCL      HX1    CX1    .      .
 MCL      C1     CX1    H11    .
 MCL      H13    C1     .      .
 MCL      H12    C1     .      .
 MCL      H11    C1     .      .
 MCL      CX2    CX1    O2     .
 MCL      O1     CX2    .      .
 MCL      O2     CX2    .      .
 MCL      C      CA     .      END
 MCL      O      C      .      .
 MCL      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
 MCL      CA     N         single      1.450    0.020
 MCL      CB     CA        single      1.524    0.020
 MCL      C      CA        single      1.500    0.020
 MCL      HA     CA        single      1.099    0.020
 MCL      CG     CB        single      1.524    0.020
 MCL      HB2    CB        single      1.092    0.020
 MCL      HB3    CB        single      1.092    0.020
 MCL      CD     CG        single      1.524    0.020
 MCL      HG2    CG        single      1.092    0.020
 MCL      HG3    CG        single      1.092    0.020
 MCL      CE     CD        single      1.524    0.020
 MCL      HD2    CD        single      1.092    0.020
 MCL      HD3    CD        single      1.092    0.020
 MCL      NZ     CE        single      1.450    0.020
 MCL      HE2    CE        single      1.092    0.020
 MCL      HE3    CE        single      1.092    0.020
 MCL      CX1    NZ        single      1.450    0.020
 MCL      C1     CX1       single      1.524    0.020
 MCL      CX2    CX1       single      1.500    0.020
 MCL      HX1    CX1       single      1.099    0.020
 MCL      H11    C1        single      1.059    0.020
 MCL      H12    C1        single      1.059    0.020
 MCL      H13    C1        single      1.059    0.020
 MCL      O1     CX2       deloc       1.250    0.020
 MCL      O2     CX2       deloc       1.250    0.020
 MCL      O      C         deloc       1.250    0.020
 MCL      OXT    C         deloc       1.250    0.020
 MCL      HN1    N         single      1.010    0.020
 MCL      HN2    N         single      1.010    0.020
 MCL      HNZ    NZ        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
 MCL      HN1    N      HN2     120.000    3.000
 MCL      HN1    N      CA      120.000    3.000
 MCL      HN2    N      CA      120.000    3.000
 MCL      N      CA     HA      109.470    3.000
 MCL      N      CA     CB      109.470    3.000
 MCL      N      CA     C       109.470    3.000
 MCL      HA     CA     CB      108.340    3.000
 MCL      HA     CA     C       108.810    3.000
 MCL      CB     CA     C       109.470    3.000
 MCL      CA     CB     HB2     109.470    3.000
 MCL      CA     CB     HB3     109.470    3.000
 MCL      CA     CB     CG      111.000    3.000
 MCL      HB2    CB     HB3     107.900    3.000
 MCL      HB2    CB     CG      109.470    3.000
 MCL      HB3    CB     CG      109.470    3.000
 MCL      CB     CG     HG2     109.470    3.000
 MCL      CB     CG     HG3     109.470    3.000
 MCL      CB     CG     CD      111.000    3.000
 MCL      HG2    CG     HG3     107.900    3.000
 MCL      HG2    CG     CD      109.470    3.000
 MCL      HG3    CG     CD      109.470    3.000
 MCL      CG     CD     HD2     109.470    3.000
 MCL      CG     CD     HD3     109.470    3.000
 MCL      CG     CD     CE      111.000    3.000
 MCL      HD2    CD     HD3     107.900    3.000
 MCL      HD2    CD     CE      109.470    3.000
 MCL      HD3    CD     CE      109.470    3.000
 MCL      CD     CE     HE2     109.470    3.000
 MCL      CD     CE     HE3     109.470    3.000
 MCL      CD     CE     NZ      112.000    3.000
 MCL      HE2    CE     HE3     107.900    3.000
 MCL      HE2    CE     NZ      109.470    3.000
 MCL      HE3    CE     NZ      109.470    3.000
 MCL      CE     NZ     HNZ     118.500    3.000
 MCL      CE     NZ     CX1     120.000    3.000
 MCL      HNZ    NZ     CX1     118.500    3.000
 MCL      NZ     CX1    HX1     108.550    3.000
 MCL      NZ     CX1    C1      110.000    3.000
 MCL      NZ     CX1    CX2     111.600    3.000
 MCL      HX1    CX1    C1      108.340    3.000
 MCL      HX1    CX1    CX2     108.810    3.000
 MCL      C1     CX1    CX2     109.470    3.000
 MCL      CX1    C1     H13     109.470    3.000
 MCL      CX1    C1     H12     109.470    3.000
 MCL      CX1    C1     H11     109.470    3.000
 MCL      H13    C1     H12     109.470    3.000
 MCL      H13    C1     H11     109.470    3.000
 MCL      H12    C1     H11     109.470    3.000
 MCL      CX1    CX2    O1      118.500    3.000
 MCL      CX1    CX2    O2      118.500    3.000
 MCL      O1     CX2    O2      123.000    3.000
 MCL      CA     C      O       118.500    3.000
 MCL      CA     C      OXT     118.500    3.000
 MCL      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
 MCL      var_1    HN2    N      CA     C        175.000   20.000   1
 MCL      var_2    N      CA     CB     CG       -62.958   20.000   3
 MCL      var_3    CA     CB     CG     CD      -177.726   20.000   3
 MCL      var_4    CB     CG     CD     CE      -177.548   20.000   3
 MCL      var_5    CG     CD     CE     NZ       178.358   20.000   3
 MCL      var_6    CD     CE     NZ     CX1      179.554   20.000   3
 MCL      var_7    CE     NZ     CX1    CX2      -59.642   20.000   3
 MCL      var_8    NZ     CX1    C1     H11     -177.687   20.000   3
 MCL      var_9    NZ     CX1    CX2    O2       -63.295   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
 MCL      chir_01  CA     N      CB     C         negativ
 MCL      chir_02  CX1    NZ     C1     CX2       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
 MCL      plan-1    N         0.020
 MCL      plan-1    CA        0.020
 MCL      plan-1    HN1       0.020
 MCL      plan-1    HN2       0.020
 MCL      plan-2    NZ        0.020
 MCL      plan-2    CE        0.020
 MCL      plan-2    CX1       0.020
 MCL      plan-2    HNZ       0.020
 MCL      plan-3    CX2       0.020
 MCL      plan-3    CX1       0.020
 MCL      plan-3    O1        0.020
 MCL      plan-3    O2        0.020
 MCL      plan-4    C         0.020
 MCL      plan-4    CA        0.020
 MCL      plan-4    O         0.020
 MCL      plan-4    OXT       0.020
# ------------------------------------------------------
