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
AME      AME 'N-ACETYLMETHIONINE                  ' non-polymer        24  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AME
#
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
 AME           OXT    O    OC       -0.500      0.000    0.000    0.000
 AME           C      C    C         0.000     -1.157    0.047   -0.474
 AME           O      O    OC       -0.500     -1.325    0.275   -1.692
 AME           CA     C    CH1       0.000     -2.348   -0.170    0.423
 AME           HA     H    H         0.000     -2.354    0.592    1.215
 AME           N      N    NH1       0.000     -3.578   -0.065   -0.366
 AME           HN1    H    H         0.000     -4.011   -0.898   -0.739
 AME           CT1    C    C         0.000     -4.133    1.142   -0.593
 AME           OT     O    O         0.000     -3.613    2.142   -0.144
 AME           CT2    C    CH3       0.000     -5.398    1.250   -1.404
 AME           HT21   H    H         0.000     -6.238    1.184   -0.761
 AME           HT22   H    H         0.000     -5.416    2.180   -1.911
 AME           HT23   H    H         0.000     -5.434    0.462   -2.111
 AME           CB     C    CH2       0.000     -2.264   -1.561    1.054
 AME           HB2    H    H         0.000     -1.306   -1.670    1.567
 AME           HB1    H    H         0.000     -2.347   -2.320    0.273
 AME           CG     C    CH2       0.000     -3.405   -1.735    2.059
 AME           HG2    H    H         0.000     -4.362   -1.624    1.545
 AME           HG1    H    H         0.000     -3.322   -0.974    2.838
 AME           SD     S    S2        0.000     -3.305   -3.384    2.808
 AME           CE     C    CH3       0.000     -4.735   -3.311    3.922
 AME           HE1    H    H         0.000     -4.827   -4.224    4.457
 AME           HE2    H    H         0.000     -4.614   -2.516    4.617
 AME           HE3    H    H         0.000     -5.623   -3.148    3.363
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
 AME      OXT    n/a    C      START
 AME      C      OXT    CA     .
 AME      O      C      .      .
 AME      CA     C      CB     .
 AME      HA     CA     .      .
 AME      N      CA     CT1    .
 AME      HN1    N      .      .
 AME      CT1    N      CT2    .
 AME      OT     CT1    .      .
 AME      CT2    CT1    HT23   .
 AME      HT21   CT2    .      .
 AME      HT22   CT2    .      .
 AME      HT23   CT2    .      .
 AME      CB     CA     CG     .
 AME      HB2    CB     .      .
 AME      HB1    CB     .      .
 AME      CG     CB     SD     .
 AME      HG2    CG     .      .
 AME      HG1    CG     .      .
 AME      SD     CG     CE     .
 AME      CE     SD     HE3    .
 AME      HE1    CE     .      .
 AME      HE2    CE     .      .
 AME      HE3    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
 AME      CT2    CT1       single      1.500    0.020
 AME      HT23   CT2       single      1.059    0.020
 AME      HT22   CT2       single      1.059    0.020
 AME      HT21   CT2       single      1.059    0.020
 AME      OT     CT1       double      1.220    0.020
 AME      CT1    N         single      1.330    0.020
 AME      CG     CB        single      1.524    0.020
 AME      CB     CA        single      1.524    0.020
 AME      HB2    CB        single      1.092    0.020
 AME      HB1    CB        single      1.092    0.020
 AME      SD     CG        single      1.762    0.020
 AME      HG2    CG        single      1.092    0.020
 AME      HG1    CG        single      1.092    0.020
 AME      CE     SD        single      1.762    0.020
 AME      HE3    CE        single      1.059    0.020
 AME      HE2    CE        single      1.059    0.020
 AME      HE1    CE        single      1.059    0.020
 AME      O      C         deloc       1.250    0.020
 AME      C      OXT       deloc       1.250    0.020
 AME      CA     C         single      1.500    0.020
 AME      N      CA        single      1.450    0.020
 AME      HN1    N         single      1.010    0.020
 AME      HA     CA        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
 AME      OXT    C      O       123.000    3.000
 AME      OXT    C      CA      118.500    3.000
 AME      O      C      CA      118.500    3.000
 AME      C      CA     HA      108.810    3.000
 AME      C      CA     N       111.600    3.000
 AME      C      CA     CB      109.470    3.000
 AME      HA     CA     N       108.550    3.000
 AME      HA     CA     CB      108.340    3.000
 AME      N      CA     CB      110.000    3.000
 AME      CA     N      HN1     118.500    3.000
 AME      CA     N      CT1     121.500    3.000
 AME      HN1    N      CT1     120.000    3.000
 AME      N      CT1    OT      123.000    3.000
 AME      N      CT1    CT2     116.500    3.000
 AME      OT     CT1    CT2     123.000    3.000
 AME      CT1    CT2    HT21    109.470    3.000
 AME      CT1    CT2    HT22    109.470    3.000
 AME      CT1    CT2    HT23    109.470    3.000
 AME      HT21   CT2    HT22    109.470    3.000
 AME      HT21   CT2    HT23    109.470    3.000
 AME      HT22   CT2    HT23    109.470    3.000
 AME      CA     CB     HB2     109.470    3.000
 AME      CA     CB     HB1     109.470    3.000
 AME      CA     CB     CG      111.000    3.000
 AME      HB2    CB     HB1     107.900    3.000
 AME      HB2    CB     CG      109.470    3.000
 AME      HB1    CB     CG      109.470    3.000
 AME      CB     CG     HG2     109.470    3.000
 AME      CB     CG     HG1     109.470    3.000
 AME      CB     CG     SD      109.500    3.000
 AME      HG2    CG     HG1     107.900    3.000
 AME      HG2    CG     SD      109.500    3.000
 AME      HG1    CG     SD      109.500    3.000
 AME      CG     SD     CE       99.965    3.000
 AME      SD     CE     HE1     109.500    3.000
 AME      SD     CE     HE2     109.500    3.000
 AME      SD     CE     HE3     109.500    3.000
 AME      HE1    CE     HE2     109.470    3.000
 AME      HE1    CE     HE3     109.470    3.000
 AME      HE2    CE     HE3     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
 AME      var_1    OXT    C      CA     CB       -60.025   20.000   3
 AME      var_2    C      CA     N      CT1      -85.025   20.000   3
 AME      CONST_1  CA     N      CT1    CT2      180.000    0.000   0
 AME      var_3    N      CT1    CT2    HT23     -29.948   20.000   1
 AME      var_4    C      CA     CB     CG       175.000   20.000   3
 AME      var_5    CA     CB     CG     SD      -179.971   20.000   3
 AME      var_6    CB     CG     SD     CE       179.984   20.000   1
 AME      var_7    CG     SD     CE     HE3       60.049   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
 AME      chir_01  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
 AME      plan-1    CT1       0.020
 AME      plan-1    CT2       0.020
 AME      plan-1    OT        0.020
 AME      plan-1    N         0.020
 AME      plan-1    HN1       0.020
 AME      plan-2    C         0.020
 AME      plan-2    O         0.020
 AME      plan-2    OXT       0.020
 AME      plan-2    CA        0.020
 AME      plan-3    N         0.020
 AME      plan-3    CT1       0.020
 AME      plan-3    CA        0.020
 AME      plan-3    HN1       0.020
# ------------------------------------------------------
