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
DTB      DTB '6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)' non-polymer        32  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTB
#
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
 DTB           OI2    O    OC       -0.500      0.000    0.000    0.000
 DTB           C      C    C         0.000     -1.195    0.342   -0.141
 DTB           OI1    O    OC       -0.500     -1.532    1.045   -1.119
 DTB           CA     C    CH2       0.000     -2.228   -0.092    0.866
 DTB           HCA1   H    H         0.000     -1.958    0.291    1.852
 DTB           HCA2   H    H         0.000     -2.267   -1.183    0.899
 DTB           CB     C    CH2       0.000     -3.598    0.456    0.462
 DTB           HCB1   H    H         0.000     -3.865    0.072   -0.525
 DTB           HCB2   H    H         0.000     -3.556    1.547    0.428
 DTB           CG     C    CH2       0.000     -4.647    0.016    1.484
 DTB           HCG1   H    H         0.000     -4.378    0.400    2.470
 DTB           HCG2   H    H         0.000     -4.686   -1.075    1.518
 DTB           CD     C    CH2       0.000     -6.016    0.563    1.078
 DTB           HCD1   H    H         0.000     -6.284    0.179    0.092
 DTB           HCD2   H    H         0.000     -5.976    1.654    1.044
 DTB           CE     C    CH2       0.000     -7.064    0.122    2.101
 DTB           HCE1   H    H         0.000     -6.793    0.505    3.087
 DTB           HCE2   H    H         0.000     -7.103   -0.969    2.134
 DTB           CR     C    CH1       0.000     -8.434    0.672    1.697
 DTB           HCR    H    H         0.000     -8.420    1.770    1.681
 DTB           N2     N    NH1       0.000     -8.837    0.139    0.383
 DTB           HN2    H    H         0.000     -8.338    0.282   -0.484
 DTB           CS     C    CH1       0.000     -9.530    0.156    2.650
 DTB           HCS    H    H         0.000    -10.063    0.997    3.115
 DTB           CT     C    CH3       0.000     -8.924   -0.753    3.721
 DTB           HCT3   H    H         0.000     -8.425   -1.563    3.256
 DTB           HCT2   H    H         0.000     -8.233   -0.201    4.304
 DTB           HCT1   H    H         0.000     -9.694   -1.125    4.346
 DTB           N1     N    NH1       0.000    -10.432   -0.606    1.775
 DTB           HN1    H    H         0.000    -11.269   -1.086    2.073
 DTB           CN     C    C         0.000     -9.968   -0.563    0.520
 DTB           O      O    O         0.000    -10.523   -1.113   -0.411
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
 DTB      OI2    n/a    C      START
 DTB      C      OI2    CA     .
 DTB      OI1    C      .      .
 DTB      CA     C      CB     .
 DTB      HCA1   CA     .      .
 DTB      HCA2   CA     .      .
 DTB      CB     CA     CG     .
 DTB      HCB1   CB     .      .
 DTB      HCB2   CB     .      .
 DTB      CG     CB     CD     .
 DTB      HCG1   CG     .      .
 DTB      HCG2   CG     .      .
 DTB      CD     CG     CE     .
 DTB      HCD1   CD     .      .
 DTB      HCD2   CD     .      .
 DTB      CE     CD     CR     .
 DTB      HCE1   CE     .      .
 DTB      HCE2   CE     .      .
 DTB      CR     CE     CS     .
 DTB      HCR    CR     .      .
 DTB      N2     CR     HN2    .
 DTB      HN2    N2     .      .
 DTB      CS     CR     N1     .
 DTB      HCS    CS     .      .
 DTB      CT     CS     HCT1   .
 DTB      HCT3   CT     .      .
 DTB      HCT2   CT     .      .
 DTB      HCT1   CT     .      .
 DTB      N1     CS     CN     .
 DTB      HN1    N1     .      .
 DTB      CN     N1     O      .
 DTB      O      CN     .      END
 DTB      CN     N2     .    ADD
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
 DTB      O      CN        double      1.220    0.020
 DTB      CN     N2        single      1.330    0.020
 DTB      CN     N1        single      1.330    0.020
 DTB      N2     CR        single      1.450    0.020
 DTB      HN2    N2        single      1.010    0.020
 DTB      CS     CR        single      1.524    0.020
 DTB      CR     CE        single      1.524    0.020
 DTB      HCR    CR        single      1.099    0.020
 DTB      N1     CS        single      1.450    0.020
 DTB      CT     CS        single      1.524    0.020
 DTB      HCS    CS        single      1.099    0.020
 DTB      HN1    N1        single      1.010    0.020
 DTB      HCT1   CT        single      1.059    0.020
 DTB      HCT2   CT        single      1.059    0.020
 DTB      HCT3   CT        single      1.059    0.020
 DTB      CE     CD        single      1.524    0.020
 DTB      HCE1   CE        single      1.092    0.020
 DTB      HCE2   CE        single      1.092    0.020
 DTB      CD     CG        single      1.524    0.020
 DTB      HCD1   CD        single      1.092    0.020
 DTB      HCD2   CD        single      1.092    0.020
 DTB      CG     CB        single      1.524    0.020
 DTB      HCG1   CG        single      1.092    0.020
 DTB      HCG2   CG        single      1.092    0.020
 DTB      CB     CA        single      1.524    0.020
 DTB      HCB1   CB        single      1.092    0.020
 DTB      HCB2   CB        single      1.092    0.020
 DTB      CA     C         single      1.510    0.020
 DTB      HCA1   CA        single      1.092    0.020
 DTB      HCA2   CA        single      1.092    0.020
 DTB      OI1    C         deloc       1.250    0.020
 DTB      C      OI2       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
 DTB      OI2    C      OI1     123.000    3.000
 DTB      OI2    C      CA      118.500    3.000
 DTB      OI1    C      CA      118.500    3.000
 DTB      C      CA     HCA1    109.470    3.000
 DTB      C      CA     HCA2    109.470    3.000
 DTB      C      CA     CB      109.470    3.000
 DTB      HCA1   CA     HCA2    107.900    3.000
 DTB      HCA1   CA     CB      109.470    3.000
 DTB      HCA2   CA     CB      109.470    3.000
 DTB      CA     CB     HCB1    109.470    3.000
 DTB      CA     CB     HCB2    109.470    3.000
 DTB      CA     CB     CG      111.000    3.000
 DTB      HCB1   CB     HCB2    107.900    3.000
 DTB      HCB1   CB     CG      109.470    3.000
 DTB      HCB2   CB     CG      109.470    3.000
 DTB      CB     CG     HCG1    109.470    3.000
 DTB      CB     CG     HCG2    109.470    3.000
 DTB      CB     CG     CD      111.000    3.000
 DTB      HCG1   CG     HCG2    107.900    3.000
 DTB      HCG1   CG     CD      109.470    3.000
 DTB      HCG2   CG     CD      109.470    3.000
 DTB      CG     CD     HCD1    109.470    3.000
 DTB      CG     CD     HCD2    109.470    3.000
 DTB      CG     CD     CE      111.000    3.000
 DTB      HCD1   CD     HCD2    107.900    3.000
 DTB      HCD1   CD     CE      109.470    3.000
 DTB      HCD2   CD     CE      109.470    3.000
 DTB      CD     CE     HCE1    109.470    3.000
 DTB      CD     CE     HCE2    109.470    3.000
 DTB      CD     CE     CR      111.000    3.000
 DTB      HCE1   CE     HCE2    107.900    3.000
 DTB      HCE1   CE     CR      109.470    3.000
 DTB      HCE2   CE     CR      109.470    3.000
 DTB      CE     CR     HCR     108.340    3.000
 DTB      CE     CR     N2      110.000    3.000
 DTB      CE     CR     CS      111.000    3.000
 DTB      HCR    CR     N2      108.550    3.000
 DTB      HCR    CR     CS      108.340    3.000
 DTB      N2     CR     CS      110.000    3.000
 DTB      CR     N2     HN2     118.500    3.000
 DTB      CR     N2     CN      121.500    3.000
 DTB      HN2    N2     CN      120.000    3.000
 DTB      CR     CS     HCS     108.340    3.000
 DTB      CR     CS     CT      111.000    3.000
 DTB      CR     CS     N1      110.000    3.000
 DTB      HCS    CS     CT      108.340    3.000
 DTB      HCS    CS     N1      108.550    3.000
 DTB      CT     CS     N1      110.000    3.000
 DTB      CS     CT     HCT3    109.470    3.000
 DTB      CS     CT     HCT2    109.470    3.000
 DTB      CS     CT     HCT1    109.470    3.000
 DTB      HCT3   CT     HCT2    109.470    3.000
 DTB      HCT3   CT     HCT1    109.470    3.000
 DTB      HCT2   CT     HCT1    109.470    3.000
 DTB      CS     N1     HN1     118.500    3.000
 DTB      CS     N1     CN      121.500    3.000
 DTB      HN1    N1     CN      120.000    3.000
 DTB      N1     CN     O       123.000    3.000
 DTB      N1     CN     N2      120.000    3.000
 DTB      O      CN     N2      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
 DTB      var_1    OI2    C      CA     CB      -179.954   20.000   3
 DTB      var_2    C      CA     CB     CG      -179.966   20.000   3
 DTB      var_3    CA     CB     CG     CD      -179.951   20.000   3
 DTB      var_4    CB     CG     CD     CE       179.996   20.000   3
 DTB      var_5    CG     CD     CE     CR       179.919   20.000   3
 DTB      var_6    CD     CE     CR     CS       175.744   20.000   3
 DTB      var_7    CE     CR     N2     CN       120.000   20.000   3
 DTB      var_8    CE     CR     CS     N1      -120.000   20.000   3
 DTB      var_9    CR     CS     CT     HCT1    -178.009   20.000   3
 DTB      var_10   CR     CS     N1     CN         0.000   20.000   3
 DTB      CONST_1  CS     N1     CN     O        180.000    0.000   0
 DTB      CONST_2  N1     CN     N2     CR         0.000    0.000   0
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
 DTB      chir_01  CR     N2     CS     CE        negativ
 DTB      chir_02  CS     CR     N1     CT        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
 DTB      plan-1    CN        0.020
 DTB      plan-1    O         0.020
 DTB      plan-1    N2        0.020
 DTB      plan-1    N1        0.020
 DTB      plan-1    HN2       0.020
 DTB      plan-1    HN1       0.020
 DTB      plan-2    N2        0.020
 DTB      plan-2    CN        0.020
 DTB      plan-2    CR        0.020
 DTB      plan-2    HN2       0.020
 DTB      plan-3    N1        0.020
 DTB      plan-3    CN        0.020
 DTB      plan-3    CS        0.020
 DTB      plan-3    HN1       0.020
 DTB      plan-4    C         0.020
 DTB      plan-4    CA        0.020
 DTB      plan-4    OI1       0.020
 DTB      plan-4    OI2       0.020
# ------------------------------------------------------
