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
FME      FME 'N-FORMYLMETHIONINE                  ' peptide          21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FME
#
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
 FME           OXT    O    OC       -0.500      0.000    0.000    0.000
 FME           C      C    C         0.000     -0.919   -0.841    0.117
 FME           O      O    OC       -0.500     -0.854   -1.929   -0.496
 FME           CA     C    CH1       0.000     -2.107   -0.542    0.997
 FME           HA     H    H         0.000     -2.503   -1.481    1.408
 FME           N      N    NH1       0.000     -1.692    0.335    2.093
 FME           H      H    H         0.000     -1.736    1.338    1.982
 FME           CN     C    C1        0.000     -1.252   -0.195    3.251
 FME           HCN    H    H         0.000     -0.946    0.450    4.057
 FME           O1     O    O         0.000     -1.199   -1.399    3.386
 FME           CB     C    CH2       0.000     -3.191    0.151    0.172
 FME           HB2    H    H         0.000     -3.498   -0.503   -0.647
 FME           HB3    H    H         0.000     -2.796    1.083   -0.238
 FME           CG     C    CH2       0.000     -4.395    0.454    1.063
 FME           HG2    H    H         0.000     -4.085    1.107    1.881
 FME           HG3    H    H         0.000     -4.787   -0.480    1.473
 FME           SD     S    S2        0.000     -5.683    1.275    0.085
 FME           CE     C    CH3       0.000     -6.949    1.508    1.362
 FME           HE3    H    H         0.000     -7.245    0.567    1.757
 FME           HE2    H    H         0.000     -6.565    2.107    2.151
 FME           HE1    H    H         0.000     -7.800    1.990    0.947
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
 FME      N      n/a    CA   START
 FME      OXT    CA      .     . 
# FME      C      OXT    CA     .
 FME      O      C      .      .
 FME      HA     CA     .      .
# FME      N      CA     CN     .
 FME      H      N      .      .
 FME      CN     N      O1     .
 FME      HCN    CN     .      .
 FME      O1     CN     .      .
 FME      CB     CA     CG     .
 FME      HB2    CB     .      .
 FME      HB3    CB     .      .
 FME      CG     CB     SD     .
 FME      HG2    CG     .      .
 FME      HG3    CG     .      .
 FME      SD     CG     CE     .
 FME      CE     SD     HE1    .
 FME      HE3    CE     .      .
 FME      HE2    CE     .      .
 FME      HE1    CE     .      .  
 FME      CA     N      .      .
 FME      C      CA      .     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
 FME      CN     N         single      1.330    0.020
 FME      N      CA        single      1.450    0.020
 FME      H      N         single      1.010    0.020
 FME      O1     CN        double      1.220    0.020
 FME      HCN    CN        single      1.077    0.020
 FME      CB     CA        single      1.524    0.020
 FME      CA     C         single      1.500    0.020
 FME      HA     CA        single      1.099    0.020
 FME      CG     CB        single      1.524    0.020
 FME      HB2    CB        single      1.092    0.020
 FME      HB3    CB        single      1.092    0.020
 FME      SD     CG        single      1.762    0.020
 FME      HG2    CG        single      1.092    0.020
 FME      HG3    CG        single      1.092    0.020
 FME      CE     SD        single      1.762    0.020
 FME      HE1    CE        single      1.059    0.020
 FME      HE2    CE        single      1.059    0.020
 FME      HE3    CE        single      1.059    0.020
 FME      O      C         deloc       1.250    0.020
 FME      C      OXT       deloc       1.250    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
 FME      OXT    C      O       123.000    3.000
 FME      OXT    C      CA      118.500    3.000
 FME      O      C      CA      118.500    3.000
 FME      C      CA     HA      108.810    3.000
 FME      C      CA     N       111.600    3.000
 FME      C      CA     CB      109.470    3.000
 FME      HA     CA     N       108.550    3.000
 FME      HA     CA     CB      108.340    3.000
 FME      N      CA     CB      110.000    3.000
 FME      CA     N      H       118.500    3.000
 FME      CA     N      CN      120.000    3.000
 FME      H      N      CN      120.000    3.000
 FME      N      CN     HCN     120.000    3.000
 FME      N      CN     O1      120.000    3.000
 FME      HCN    CN     O1      123.000    3.000
 FME      CA     CB     HB2     109.470    3.000
 FME      CA     CB     HB3     109.470    3.000
 FME      CA     CB     CG      111.000    3.000
 FME      HB2    CB     HB3     107.900    3.000
 FME      HB2    CB     CG      109.470    3.000
 FME      HB3    CB     CG      109.470    3.000
 FME      CB     CG     HG2     109.470    3.000
 FME      CB     CG     HG3     109.470    3.000
 FME      CB     CG     SD      109.500    3.000
 FME      HG2    CG     HG3     107.900    3.000
 FME      HG2    CG     SD      109.500    3.000
 FME      HG3    CG     SD      109.500    3.000
 FME      CG     SD     CE      100.044    3.000
 FME      SD     CE     HE3     109.500    3.000
 FME      SD     CE     HE2     109.500    3.000
 FME      SD     CE     HE1     109.500    3.000
 FME      HE3    CE     HE2     109.470    3.000
 FME      HE3    CE     HE1     109.470    3.000
 FME      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
 FME      var_1    OXT    C      CA     CB        89.972   20.000   3
 FME      var_2    C      CA     N      CN       -89.990   20.000   3
 FME      var_3    CA     N      CN     O1        -0.036   20.000   1
 FME      var_4    C      CA     CB     CG       180.000   20.000   3
 FME      var_5    CA     CB     CG     SD      -179.946   20.000   3
 FME      var_6    CB     CG     SD     CE      -179.958   20.000   1
 FME      var_7    CG     SD     CE     HE1     -179.949   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
 FME      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
 FME      plan-1    N         0.020
 FME      plan-1    CN        0.020
 FME      plan-1    CA        0.020
 FME      plan-1    H         0.020
 FME      plan-1    HCN       0.020
 FME      plan-2    CN        0.020
 FME      plan-2    N         0.020
 FME      plan-2    O1        0.020
 FME      plan-2    HCN       0.020
 FME      plan-2    H         0.020
 FME      plan-3    C         0.020
 FME      plan-3    CA        0.020
 FME      plan-3    O         0.020
 FME      plan-3    OXT       0.020
# ------------------------------------------------------
