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
SGR      SGR 'O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-S' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGR
#
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
 SGR           OXT    O    OC       -0.500      0.000    0.000    0.000
 SGR           C      C    C         0.000     -0.341   -1.042   -0.603
 SGR           O      O    OC       -0.500     -0.115   -2.189   -0.158
 SGR           CA     C    CH1       0.000     -1.094   -0.735   -1.881
 SGR           H1     H    H         0.000     -0.762    0.238   -2.269
 SGR           N      N    NH2       0.000     -0.757   -1.764   -2.835
 SGR           H2     H    H         0.000      0.095   -2.292   -2.725
 SGR           H      H    H         0.000     -1.375   -1.952   -3.610
 SGR           CB     C    CH2       0.000     -2.592   -0.680   -1.619
 SGR           HBC1   H    H         0.000     -2.936   -1.650   -1.252
 SGR           HBC2   H    H         0.000     -3.117   -0.436   -2.545
 SGR           OG     O    O2        0.000     -2.859    0.316   -0.647
 SGR           P1     P    P         0.000     -4.397    0.568   -0.193
 SGR           O5     O    O         0.000     -5.096   -0.678    0.274
 SGR           N4     N    NH2       0.000     -4.339    1.806    0.961
 SGR           H4N2   H    H         0.000     -4.824    2.664    0.782
 SGR           H4N1   H    H         0.000     -3.821    1.663    1.806
 SGR           O2     O    O2        0.000     -5.065    1.202   -1.530
 SGR           C3     C    CH3       0.000     -4.448    2.301   -2.179
 SGR           H3C3   H    H         0.000     -5.187    3.011   -2.444
 SGR           H3C2   H    H         0.000     -3.747    2.747   -1.524
 SGR           H3C1   H    H         0.000     -3.954    1.960   -3.050
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
 SGR      OXT    n/a    C      START
 SGR      C      OXT    CA     .
 SGR      O      C      .      .
 SGR      CA     C      CB     .
 SGR      H1     CA     .      .
 SGR      N      CA     H      .
 SGR      H2     N      .      .
 SGR      H      N      .      .
 SGR      CB     CA     OG     .
 SGR      HBC1   CB     .      .
 SGR      HBC2   CB     .      .
 SGR      OG     CB     P1     .
 SGR      P1     OG     O2     .
 SGR      O5     P1     .      .
 SGR      N4     P1     H4N1   .
 SGR      H4N2   N4     .      .
 SGR      H4N1   N4     .      .
 SGR      O2     P1     C3     .
 SGR      C3     O2     H3C1   .
 SGR      H3C3   C3     .      .
 SGR      H3C2   C3     .      .
 SGR      H3C1   C3     .      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
 SGR      H1     CA        single      1.099    0.020
 SGR      N      CA        single      1.450    0.020
 SGR      CA     C         single      1.500    0.020
 SGR      O      C         deloc       1.250    0.020
 SGR      CB     CA        single      1.524    0.020
 SGR      OG     CB        single      1.426    0.020
 SGR      P1     OG        single      1.610    0.020
 SGR      N4     P1        single      1.750    0.020
 SGR      O5     P1        double      1.480    0.020
 SGR      O2     P1        single      1.610    0.020
 SGR      C3     O2        single      1.426    0.020
 SGR      C      OXT       deloc       1.250    0.020
 SGR      H      N         single      1.010    0.020
 SGR      HBC1   CB        single      1.092    0.020
 SGR      HBC2   CB        single      1.092    0.020
 SGR      H4N1   N4        single      1.010    0.020
 SGR      H4N2   N4        single      1.010    0.020
 SGR      H3C1   C3        single      1.059    0.020
 SGR      H3C2   C3        single      1.059    0.020
 SGR      H3C3   C3        single      1.059    0.020
 SGR      H2     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
 SGR      OXT    C      O       123.000    3.000
 SGR      OXT    C      CA      118.500    3.000
 SGR      O      C      CA      118.500    3.000
 SGR      C      CA     H1      108.810    3.000
 SGR      C      CA     N       109.470    3.000
 SGR      C      CA     CB      109.470    3.000
 SGR      H1     CA     N       109.470    3.000
 SGR      H1     CA     CB      108.340    3.000
 SGR      N      CA     CB      109.470    3.000
 SGR      CA     N      H2      120.000    3.000
 SGR      CA     N      H       120.000    3.000
 SGR      H2     N      H       120.000    3.000
 SGR      CA     CB     HBC1    109.470    3.000
 SGR      CA     CB     HBC2    109.470    3.000
 SGR      CA     CB     OG      109.470    3.000
 SGR      HBC1   CB     HBC2    107.900    3.000
 SGR      HBC1   CB     OG      109.470    3.000
 SGR      HBC2   CB     OG      109.470    3.000
 SGR      CB     OG     P1      120.500    3.000
 SGR      OG     P1     O5      109.500    3.000
 SGR      OG     P1     N4      109.500    3.000
 SGR      OG     P1     O2      102.600    3.000
 SGR      O5     P1     N4      109.500    3.000
 SGR      O5     P1     O2      109.500    3.000
 SGR      N4     P1     O2      109.500    3.000
 SGR      P1     N4     H4N2    120.000    3.000
 SGR      P1     N4     H4N1    120.000    3.000
 SGR      H4N2   N4     H4N1    120.000    3.000
 SGR      P1     O2     C3      120.000    3.000
 SGR      O2     C3     H3C3    109.470    3.000
 SGR      O2     C3     H3C2    109.470    3.000
 SGR      O2     C3     H3C1    109.470    3.000
 SGR      H3C3   C3     H3C2    109.470    3.000
 SGR      H3C3   C3     H3C1    109.470    3.000
 SGR      H3C2   C3     H3C1    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
 SGR      var_1    OXT    C      CA     CB       -91.600   20.000   3
 SGR      var_2    C      CA     N      H        157.847   20.000   1
 SGR      var_3    C      CA     CB     OG        58.766   20.000   3
 SGR      var_4    CA     CB     OG     P1      -179.947   20.000   1
 SGR      var_5    CB     OG     P1     O2       -68.149   20.000   1
 SGR      var_6    OG     P1     N4     H4N1     -60.855   20.000   1
 SGR      var_7    OG     P1     O2     C3       -51.109   20.000   1
 SGR      var_8    P1     O2     C3     H3C1     103.782   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
 SGR      chir_01  CA     N      C      CB        positiv
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
 SGR      plan-1    N         0.020
 SGR      plan-1    CA        0.020
 SGR      plan-1    H         0.020
 SGR      plan-1    H2        0.020
 SGR      plan-2    C         0.020
 SGR      plan-2    CA        0.020
 SGR      plan-2    O         0.020
 SGR      plan-2    OXT       0.020
 SGR      plan-3    N4        0.020
 SGR      plan-3    P1        0.020
 SGR      plan-3    H4N1      0.020
 SGR      plan-3    H4N2      0.020
# ------------------------------------------------------
