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
SEN      SEN 'O-[N,N-dimethylphosphoramidate]-L-se' peptide            25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SEN
#
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
 SEN           N      N    NH2       0.000      0.000    0.000    0.000
 SEN           HN1    H    H         0.000      0.902    0.010    0.462
 SEN           HN2    H    H         0.000     -0.461   -0.886   -0.171
 SEN           CA     C    CH1       0.000     -0.633    1.258   -0.418
 SEN           HA     H    H         0.000     -0.704    1.286   -1.515
 SEN           CB     C    CH2       0.000     -2.036    1.349    0.186
 SEN           HB     H    H         0.000     -2.472    2.322   -0.050
 SEN           HBA    H    H         0.000     -1.973    1.233    1.270
 SEN           OG     O    O2        0.000     -2.857    0.313   -0.358
 SEN           P      P    P         0.000     -4.369    0.048    0.127
 SEN           O3     O    O         0.000     -4.387   -0.170    1.591
 SEN           O2     O    OH1       0.000     -5.282    1.323   -0.238
 SEN           HO2    H    H         0.000     -5.377    1.602   -1.159
 SEN           N1     N    NT        0.000     -4.976   -1.316   -0.651
 SEN           C2     C    CH3       0.000     -6.361   -1.583   -0.242
 SEN           H2B    H    H         0.000     -6.718   -2.444   -0.745
 SEN           H2A    H    H         0.000     -6.396   -1.745    0.803
 SEN           H2     H    H         0.000     -6.968   -0.751   -0.491
 SEN           C1     C    CH3       0.000     -4.121   -2.487   -0.405
 SEN           H1B    H    H         0.000     -4.536   -3.334   -0.885
 SEN           H1A    H    H         0.000     -3.152   -2.303   -0.790
 SEN           H1     H    H         0.000     -4.059   -2.666    0.637
 SEN           C      C    C         0.000      0.196    2.421    0.060
 SEN           O      O    OC       -0.500      1.010    2.266    0.997
 SEN           OXT    O    OC       -0.500      0.070    3.543   -0.478
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
 SEN      N      n/a    CA     START
 SEN      HN1    N      .      .
 SEN      HN2    N      .      .
 SEN      CA     N      C      .
 SEN      HA     CA     .      .
 SEN      CB     CA     OG     .
 SEN      HB     CB     .      .
 SEN      HBA    CB     .      .
 SEN      OG     CB     P      .
 SEN      P      OG     N1     .
 SEN      O3     P      .      .
 SEN      O2     P      HO2    .
 SEN      HO2    O2     .      .
 SEN      N1     P      C1     .
 SEN      C2     N1     H2     .
 SEN      H2B    C2     .      .
 SEN      H2A    C2     .      .
 SEN      H2     C2     .      .
 SEN      C1     N1     H1     .
 SEN      H1B    C1     .      .
 SEN      H1A    C1     .      .
 SEN      H1     C1     .      .
 SEN      C      CA     .      END
 SEN      O      C      .      .
 SEN      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
 SEN      CA     N         single      1.450    0.020
 SEN      CB     CA        single      1.524    0.020
 SEN      C      CA        single      1.500    0.020
 SEN      HA     CA        single      1.099    0.020
 SEN      O      C         deloc       1.250    0.020
 SEN      OXT    C         deloc       1.250    0.020
 SEN      OG     CB        single      1.426    0.020
 SEN      HB     CB        single      1.092    0.020
 SEN      HBA    CB        single      1.092    0.020
 SEN      P      OG        single      1.610    0.020
 SEN      N1     P         single      1.760    0.020
 SEN      O3     P         double      1.480    0.020
 SEN      O2     P         single      1.610    0.020
 SEN      HO2    O2        single      0.967    0.020
 SEN      C1     N1        single      1.469    0.020
 SEN      C2     N1        single      1.469    0.020
 SEN      H1     C1        single      1.059    0.020
 SEN      H1A    C1        single      1.059    0.020
 SEN      H1B    C1        single      1.059    0.020
 SEN      H2     C2        single      1.059    0.020
 SEN      H2A    C2        single      1.059    0.020
 SEN      H2B    C2        single      1.059    0.020
 SEN      HN1    N         single      1.010    0.020
 SEN      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
 SEN      HN1    N      HN2     120.000    3.000
 SEN      HN1    N      CA      120.000    3.000
 SEN      HN2    N      CA      120.000    3.000
 SEN      N      CA     HA      109.470    3.000
 SEN      N      CA     CB      109.470    3.000
 SEN      N      CA     C       109.470    3.000
 SEN      HA     CA     CB      108.340    3.000
 SEN      HA     CA     C       108.810    3.000
 SEN      CB     CA     C       109.470    3.000
 SEN      CA     CB     HB      109.470    3.000
 SEN      CA     CB     HBA     109.470    3.000
 SEN      CA     CB     OG      109.470    3.000
 SEN      HB     CB     HBA     107.900    3.000
 SEN      HB     CB     OG      109.470    3.000
 SEN      HBA    CB     OG      109.470    3.000
 SEN      CB     OG     P       120.500    3.000
 SEN      OG     P      O3      109.500    3.000
 SEN      OG     P      O2      109.500    3.000
 SEN      OG     P      N1      109.500    3.000
 SEN      O3     P      O2      109.500    3.000
 SEN      O3     P      N1      109.500    3.000
 SEN      O2     P      N1      109.500    3.000
 SEN      P      O2     HO2     120.000    3.000
 SEN      P      N1     C2      109.500    3.000
 SEN      P      N1     C1      109.500    3.000
 SEN      C2     N1     C1      109.470    3.000
 SEN      N1     C2     H2B     109.470    3.000
 SEN      N1     C2     H2A     109.470    3.000
 SEN      N1     C2     H2      109.470    3.000
 SEN      H2B    C2     H2A     109.470    3.000
 SEN      H2B    C2     H2      109.470    3.000
 SEN      H2A    C2     H2      109.470    3.000
 SEN      N1     C1     H1B     109.470    3.000
 SEN      N1     C1     H1A     109.470    3.000
 SEN      N1     C1     H1      109.470    3.000
 SEN      H1B    C1     H1A     109.470    3.000
 SEN      H1B    C1     H1      109.470    3.000
 SEN      H1A    C1     H1      109.470    3.000
 SEN      CA     C      O       118.500    3.000
 SEN      CA     C      OXT     118.500    3.000
 SEN      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
 SEN      var_1    HN2    N      CA     C        175.000   20.000   1
 SEN      var_2    N      CA     CB     OG       -64.992   20.000   3
 SEN      var_3    CA     CB     OG     P        175.859   20.000   1
 SEN      var_4    CB     OG     P      N1      -175.801   20.000   1
 SEN      var_5    OG     P      O2     HO2       60.012   20.000   1
 SEN      var_6    OG     P      N1     C1        56.625   20.000   1
 SEN      var_7    P      N1     C2     H2        59.962   20.000   1
 SEN      var_8    P      N1     C1     H1        58.677   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
 SEN      chir_01  CA     N      C      CB        positiv
 SEN      chir_02  N1     P      C1     C2        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
 SEN      plan-1    N         0.020
 SEN      plan-1    CA        0.020
 SEN      plan-1    HN1       0.020
 SEN      plan-1    HN2       0.020
 SEN      plan-2    C         0.020
 SEN      plan-2    CA        0.020
 SEN      plan-2    O         0.020
 SEN      plan-2    OXT       0.020
# ------------------------------------------------------
