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
SGX      SGX 'O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-S' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGX
#
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
 SGX           OXT    O    OC       -0.500      0.000    0.000    0.000
 SGX           C      C    C         0.000      0.188   -0.765    0.972
 SGX           O      O    OC       -0.500      1.326   -1.033    1.415
 SGX           CA     C    CH1       0.000     -1.116   -1.265    1.559
 SGX           H1     H    H         0.000     -1.880   -1.289    0.769
 SGX           N      N    NH2       0.000     -0.887   -2.608    2.033
 SGX           H2     H    H         0.000     -0.124   -3.151    1.656
 SGX           H      H    H         0.000     -1.489   -3.001    2.740
 SGX           CB     C    CH2       0.000     -1.585   -0.347    2.677
 SGX           HA1    H    H         0.000     -0.841   -0.334    3.476
 SGX           HB2    H    H         0.000     -2.536   -0.709    3.073
 SGX           OG     O    O2        0.000     -1.754    0.964    2.165
 SGX           P2     P    P         0.000     -2.252    2.135    3.171
 SGX           O1     O    O         0.000     -3.528    1.796    3.892
 SGX           N3     N    NH2       0.000     -2.340    3.539    2.230
 SGX           H3N2   H    H         0.000     -2.245    3.467    1.235
 SGX           H3N1   H    H         0.000     -2.485    4.422    2.681
 SGX           O2     O    O2        0.000     -0.995    2.325    4.180
 SGX           C1     C    CH3       0.000      0.310    2.519    3.659
 SGX           H1C3   H    H         0.000      0.996    1.925    4.203
 SGX           H1C2   H    H         0.000      0.326    2.237    2.640
 SGX           H1C1   H    H         0.000      0.575    3.540    3.749
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
 SGX      OXT    n/a    C      START
 SGX      C      OXT    CA     .
 SGX      O      C      .      .
 SGX      CA     C      CB     .
 SGX      H1     CA     .      .
 SGX      N      CA     H      .
 SGX      H2     N      .      .
 SGX      H      N      .      .
 SGX      CB     CA     OG     .
 SGX      HA1    CB     .      .
 SGX      HB2    CB     .      .
 SGX      OG     CB     P2     .
 SGX      P2     OG     O2     .
 SGX      O1     P2     .      .
 SGX      N3     P2     H3N1   .
 SGX      H3N2   N3     .      .
 SGX      H3N1   N3     .      .
 SGX      O2     P2     C1     .
 SGX      C1     O2     H1C1   .
 SGX      H1C3   C1     .      .
 SGX      H1C2   C1     .      .
 SGX      H1C1   C1     .      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
 SGX      H1     CA        single      1.099    0.020
 SGX      H2     N         single      1.010    0.020
 SGX      N      CA        single      1.450    0.020
 SGX      CA     C         single      1.500    0.020
 SGX      O      C         deloc       1.250    0.020
 SGX      CB     CA        single      1.524    0.020
 SGX      OG     CB        single      1.426    0.020
 SGX      P2     OG        single      1.610    0.020
 SGX      O1     P2        double      1.480    0.020
 SGX      N3     P2        single      1.750    0.020
 SGX      O2     P2        single      1.610    0.020
 SGX      C1     O2        single      1.426    0.020
 SGX      C      OXT       deloc       1.250    0.020
 SGX      H      N         single      1.010    0.020
 SGX      HA1    CB        single      1.092    0.020
 SGX      HB2    CB        single      1.092    0.020
 SGX      H3N1   N3        single      1.010    0.020
 SGX      H3N2   N3        single      1.010    0.020
 SGX      H1C1   C1        single      1.059    0.020
 SGX      H1C2   C1        single      1.059    0.020
 SGX      H1C3   C1        single      1.059    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
 SGX      OXT    C      O       123.000    3.000
 SGX      OXT    C      CA      118.500    3.000
 SGX      O      C      CA      118.500    3.000
 SGX      C      CA     H1      108.810    3.000
 SGX      C      CA     N       109.470    3.000
 SGX      C      CA     CB      109.470    3.000
 SGX      H1     CA     N       109.470    3.000
 SGX      H1     CA     CB      108.340    3.000
 SGX      N      CA     CB      109.470    3.000
 SGX      CA     N      H2      120.000    3.000
 SGX      CA     N      H       120.000    3.000
 SGX      H2     N      H       120.000    3.000
 SGX      CA     CB     HA1     109.470    3.000
 SGX      CA     CB     HB2     109.470    3.000
 SGX      CA     CB     OG      109.470    3.000
 SGX      HA1    CB     HB2     107.900    3.000
 SGX      HA1    CB     OG      109.470    3.000
 SGX      HB2    CB     OG      109.470    3.000
 SGX      CB     OG     P2      120.500    3.000
 SGX      OG     P2     O1      109.500    3.000
 SGX      OG     P2     N3      109.500    3.000
 SGX      OG     P2     O2      102.600    3.000
 SGX      O1     P2     N3      109.500    3.000
 SGX      O1     P2     O2      109.500    3.000
 SGX      N3     P2     O2      109.500    3.000
 SGX      P2     N3     H3N2    120.000    3.000
 SGX      P2     N3     H3N1    120.000    3.000
 SGX      H3N2   N3     H3N1    120.000    3.000
 SGX      P2     O2     C1      120.000    3.000
 SGX      O2     C1     H1C3    109.470    3.000
 SGX      O2     C1     H1C2    109.470    3.000
 SGX      O2     C1     H1C1    109.470    3.000
 SGX      H1C3   C1     H1C2    109.470    3.000
 SGX      H1C3   C1     H1C1    109.470    3.000
 SGX      H1C2   C1     H1C1    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
 SGX      var_1    OXT    C      CA     CB       -91.576   20.000   3
 SGX      var_2    C      CA     N      H        157.778   20.000   1
 SGX      var_3    C      CA     CB     OG        58.740   20.000   3
 SGX      var_4    CA     CB     OG     P2      -179.987   20.000   1
 SGX      var_5    CB     OG     P2     O2        67.987   20.000   1
 SGX      var_6    OG     P2     N3     H3N1    -170.145   20.000   1
 SGX      var_7    OG     P2     O2     C1        51.204   20.000   1
 SGX      var_8    P2     O2     C1     H1C1     103.728   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
 SGX      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
 SGX      plan-1    N         0.020
 SGX      plan-1    CA        0.020
 SGX      plan-1    H         0.020
 SGX      plan-1    H2        0.020
 SGX      plan-2    C         0.020
 SGX      plan-2    CA        0.020
 SGX      plan-2    O         0.020
 SGX      plan-2    OXT       0.020
 SGX      plan-3    N3        0.020
 SGX      plan-3    P2        0.020
 SGX      plan-3    H3N1      0.020
 SGX      plan-3    H3N2      0.020
# ------------------------------------------------------
