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
SD3      SD3 'N-hydroxy-D-asparagine              ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SD3
#
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
 SD3           OXT    O    OC       -0.500      0.000    0.000    0.000
 SD3           C      C    C         0.000     -1.057   -0.406   -0.532
 SD3           O      O    OC       -0.500     -1.043   -1.428   -1.253
 SD3           CA     C    CH1       0.000     -2.349    0.335   -0.301
 SD3           HA     H    H         0.000     -2.924    0.370   -1.236
 SD3           N      N    NH2       0.000     -2.056    1.704    0.145
 SD3           HNA    H    H         0.000     -1.099    1.995    0.309
 SD3           HN     H    H         0.000     -2.808    2.367    0.292
 SD3           CB     C    CH2       0.000     -3.165   -0.387    0.774
 SD3           HB     H    H         0.000     -2.631   -0.344    1.725
 SD3           HBA    H    H         0.000     -3.305   -1.430    0.484
 SD3           CG     C    C         0.000     -4.508    0.281    0.919
 SD3           OD1    O    O         0.000     -4.785    1.240    0.230
 SD3           ND2    N    NH1       0.000     -5.400   -0.187    1.813
 SD3           HND2   H    H         0.000     -5.169   -0.986    2.386
 SD3           OAD    O    OH1       0.000     -6.662    0.440    1.949
 SD3           HOAD   H    H         0.000     -7.310    0.108    2.592
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
 SD3      OXT    n/a    C      START
 SD3      C      OXT    CA     .
 SD3      O      C      .      .
 SD3      CA     C      CB     .
 SD3      HA     CA     .      .
 SD3      N      CA     HN     .
 SD3      HNA    N      .      .
 SD3      HN     N      .      .
 SD3      CB     CA     CG     .
 SD3      HB     CB     .      .
 SD3      HBA    CB     .      .
 SD3      CG     CB     ND2    .
 SD3      OD1    CG     .      .
 SD3      ND2    CG     OAD    .
 SD3      HND2   ND2    .      .
 SD3      OAD    ND2    HOAD   .
 SD3      HOAD   OAD    .      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
 SD3      O      C         deloc       1.250    0.020
 SD3      CA     C         single      1.500    0.020
 SD3      C      OXT       deloc       1.250    0.020
 SD3      N      CA        single      1.450    0.020
 SD3      HN     N         single      1.010    0.020
 SD3      HNA    N         single      1.010    0.020
 SD3      CB     CA        single      1.524    0.020
 SD3      HA     CA        single      1.099    0.020
 SD3      CG     CB        single      1.510    0.020
 SD3      HB     CB        single      1.092    0.020
 SD3      HBA    CB        single      1.092    0.020
 SD3      OD1    CG        double      1.220    0.020
 SD3      ND2    CG        single      1.330    0.020
 SD3      OAD    ND2       single      1.392    0.020
 SD3      HOAD   OAD       single      0.967    0.020
 SD3      HND2   ND2       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
 SD3      OXT    C      O       123.000    3.000
 SD3      OXT    C      CA      118.500    3.000
 SD3      O      C      CA      118.500    3.000
 SD3      C      CA     HA      108.810    3.000
 SD3      C      CA     N       109.470    3.000
 SD3      C      CA     CB      109.470    3.000
 SD3      HA     CA     N       109.470    3.000
 SD3      HA     CA     CB      108.340    3.000
 SD3      N      CA     CB      109.470    3.000
 SD3      CA     N      HNA     120.000    3.000
 SD3      CA     N      HN      120.000    3.000
 SD3      HNA    N      HN      120.000    3.000
 SD3      CA     CB     HB      109.470    3.000
 SD3      CA     CB     HBA     109.470    3.000
 SD3      CA     CB     CG      109.470    3.000
 SD3      HB     CB     HBA     107.900    3.000
 SD3      HB     CB     CG      109.470    3.000
 SD3      HBA    CB     CG      109.470    3.000
 SD3      CB     CG     OD1     120.500    3.000
 SD3      CB     CG     ND2     116.500    3.000
 SD3      OD1    CG     ND2     123.000    3.000
 SD3      CG     ND2    HND2    120.000    3.000
 SD3      CG     ND2    OAD     120.000    3.000
 SD3      HND2   ND2    OAD     120.200    3.000
 SD3      ND2    OAD    HOAD    120.000    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
 SD3      var_1    OXT    C      CA     CB       -99.776   20.000   3
 SD3      var_2    C      CA     N      HN       176.073   20.000   1
 SD3      var_3    C      CA     CB     CG      -174.989   20.000   3
 SD3      var_4    CA     CB     CG     ND2     -179.986   20.000   3
 SD3      CONST_1  CB     CG     ND2    OAD      180.000    0.000   0
 SD3      var_5    CG     ND2    OAD    HOAD     179.975   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
 SD3      chir_01  CA     C      N      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
 SD3      plan-1    C         0.020
 SD3      plan-1    O         0.020
 SD3      plan-1    CA        0.020
 SD3      plan-1    OXT       0.020
 SD3      plan-2    N         0.020
 SD3      plan-2    CA        0.020
 SD3      plan-2    HN        0.020
 SD3      plan-2    HNA       0.020
 SD3      plan-3    CG        0.020
 SD3      plan-3    CB        0.020
 SD3      plan-3    OD1       0.020
 SD3      plan-3    ND2       0.020
 SD3      plan-3    HND2      0.020
 SD3      plan-4    ND2       0.020
 SD3      plan-4    CG        0.020
 SD3      plan-4    OAD       0.020
 SD3      plan-4    HND2      0.020
# ------------------------------------------------------
