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
CDT      CDT '4-METHYLSULFANYL-2-UREIDO-BUTYRIC AC' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDT
#
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
 CDT           OXT    O    OC       -0.500      0.000    0.000    0.000
 CDT           C      C    C         0.000     -0.973    0.781   -0.096
 CDT           O      O    OC       -0.500     -0.900    1.783   -0.841
 CDT           CA     C    CH1       0.000     -2.233    0.513    0.685
 CDT           HA     H    H         0.000     -2.726    1.466    0.922
 CDT           N      N    NH1       0.000     -1.898   -0.184    1.928
 CDT           HN1    H    H         0.000     -1.871   -1.194    1.949
 CDT           CT     C    C         0.000     -1.624    0.520    3.043
 CDT           OT     O    O         0.000     -1.655    1.735    3.018
 CDT           NT     N    NH2       0.000     -1.316   -0.122    4.188
 CDT           HT2    H    H         0.000     -1.288   -1.134    4.215
 CDT           HT1    H    H         0.000     -1.109    0.404    5.029
 CDT           CB     C    CH2       0.000     -3.176   -0.354   -0.148
 CDT           HB1    H    H         0.000     -2.685   -1.301   -0.385
 CDT           HB2    H    H         0.000     -3.425    0.167   -1.075
 CDT           CG     C    CH2       0.000     -4.455   -0.626    0.644
 CDT           HG1    H    H         0.000     -4.944    0.321    0.880
 CDT           HG2    H    H         0.000     -4.204   -1.146    1.571
 CDT           SD     S    S2        0.000     -5.574   -1.656   -0.345
 CDT           CE     C    CH3       0.000     -6.964   -1.812    0.810
 CDT           HE3    H    H         0.000     -6.639   -2.275    1.709
 CDT           HE2    H    H         0.000     -7.356   -0.852    1.038
 CDT           HE1    H    H         0.000     -7.732   -2.404    0.376
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
 CDT      OXT    n/a    C      START
 CDT      C      OXT    CA     .
 CDT      O      C      .      .
 CDT      CA     C      CB     .
 CDT      HA     CA     .      .
 CDT      N      CA     CT     .
 CDT      HN1    N      .      .
 CDT      CT     N      NT     .
 CDT      OT     CT     .      .
 CDT      NT     CT     HT1    .
 CDT      HT2    NT     .      .
 CDT      HT1    NT     .      .
 CDT      CB     CA     CG     .
 CDT      HB1    CB     .      .
 CDT      HB2    CB     .      .
 CDT      CG     CB     SD     .
 CDT      HG1    CG     .      .
 CDT      HG2    CG     .      .
 CDT      SD     CG     CE     .
 CDT      CE     SD     HE1    .
 CDT      HE3    CE     .      .
 CDT      HE2    CE     .      .
 CDT      HE1    CE     .      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
 CDT      NT     CT        single      1.332    0.020
 CDT      HT1    NT        single      1.010    0.020
 CDT      HT2    NT        single      1.010    0.020
 CDT      OT     CT        double      1.220    0.020
 CDT      CT     N         single      1.330    0.020
 CDT      N      CA        single      1.450    0.020
 CDT      HN1    N         single      1.010    0.020
 CDT      CB     CA        single      1.524    0.020
 CDT      CA     C         single      1.500    0.020
 CDT      HA     CA        single      1.099    0.020
 CDT      CG     CB        single      1.524    0.020
 CDT      HB1    CB        single      1.092    0.020
 CDT      HB2    CB        single      1.092    0.020
 CDT      SD     CG        single      1.762    0.020
 CDT      HG1    CG        single      1.092    0.020
 CDT      HG2    CG        single      1.092    0.020
 CDT      CE     SD        single      1.762    0.020
 CDT      HE1    CE        single      1.059    0.020
 CDT      HE2    CE        single      1.059    0.020
 CDT      HE3    CE        single      1.059    0.020
 CDT      O      C         deloc       1.250    0.020
 CDT      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
 CDT      OXT    C      O       123.000    3.000
 CDT      OXT    C      CA      118.500    3.000
 CDT      O      C      CA      118.500    3.000
 CDT      C      CA     HA      108.810    3.000
 CDT      C      CA     N       111.600    3.000
 CDT      C      CA     CB      109.470    3.000
 CDT      HA     CA     N       108.550    3.000
 CDT      HA     CA     CB      108.340    3.000
 CDT      N      CA     CB      110.000    3.000
 CDT      CA     N      HN1     118.500    3.000
 CDT      CA     N      CT      121.500    3.000
 CDT      HN1    N      CT      120.000    3.000
 CDT      N      CT     OT      123.000    3.000
 CDT      N      CT     NT      120.000    3.000
 CDT      OT     CT     NT      123.000    3.000
 CDT      CT     NT     HT2     120.000    3.000
 CDT      CT     NT     HT1     120.000    3.000
 CDT      HT2    NT     HT1     120.000    3.000
 CDT      CA     CB     HB1     109.470    3.000
 CDT      CA     CB     HB2     109.470    3.000
 CDT      CA     CB     CG      111.000    3.000
 CDT      HB1    CB     HB2     107.900    3.000
 CDT      HB1    CB     CG      109.470    3.000
 CDT      HB2    CB     CG      109.470    3.000
 CDT      CB     CG     HG1     109.470    3.000
 CDT      CB     CG     HG2     109.470    3.000
 CDT      CB     CG     SD      109.500    3.000
 CDT      HG1    CG     HG2     107.900    3.000
 CDT      HG1    CG     SD      109.500    3.000
 CDT      HG2    CG     SD      109.500    3.000
 CDT      CG     SD     CE      100.046    3.000
 CDT      SD     CE     HE3     109.500    3.000
 CDT      SD     CE     HE2     109.500    3.000
 CDT      SD     CE     HE1     109.500    3.000
 CDT      HE3    CE     HE2     109.470    3.000
 CDT      HE3    CE     HE1     109.470    3.000
 CDT      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
 CDT      var_1    OXT    C      CA     CB       -90.046   20.000   3
 CDT      var_2    C      CA     N      CT        90.004   20.000   3
 CDT      CONST_1  CA     N      CT     NT       180.000    0.000   0
 CDT      CONST_2  N      CT     NT     HT1      180.000    0.000   0
 CDT      var_3    C      CA     CB     CG       179.990   20.000   3
 CDT      var_4    CA     CB     CG     SD      -179.978   20.000   3
 CDT      var_5    CB     CG     SD     CE      -179.965   20.000   1
 CDT      var_6    CG     SD     CE     HE1     -179.993   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
 CDT      chir_01  CA     N      CB     C         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
 CDT      plan-1    NT        0.020
 CDT      plan-1    CT        0.020
 CDT      plan-1    HT1       0.020
 CDT      plan-1    HT2       0.020
 CDT      plan-2    CT        0.020
 CDT      plan-2    NT        0.020
 CDT      plan-2    OT        0.020
 CDT      plan-2    N         0.020
 CDT      plan-2    HT2       0.020
 CDT      plan-2    HT1       0.020
 CDT      plan-2    HN1       0.020
 CDT      plan-3    N         0.020
 CDT      plan-3    CT        0.020
 CDT      plan-3    CA        0.020
 CDT      plan-3    HN1       0.020
 CDT      plan-4    C         0.020
 CDT      plan-4    CA        0.020
 CDT      plan-4    O         0.020
 CDT      plan-4    OXT       0.020
# ------------------------------------------------------
