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
NDB      NDB 'N-(2-hydroxyethyl)-N,N-dimethyl-3-su' non-polymer        31  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDB
#
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
 NDB           OAF    O    OS        0.000      0.000    0.000    0.000
 NDB           SAM    S    ST        0.000     -0.606    0.558   -1.159
 NDB           OAC    O    OS        0.000     -0.749    1.963   -1.306
 NDB           OAD    O    OH1       0.000      0.318    0.152   -2.297
 NDB           H18    H    H         0.000      1.207    0.491   -2.298
 NDB           CAK    C    CH2       0.000     -2.172   -0.283   -1.525
 NDB           HAK    H    H         0.000     -2.007   -1.362   -1.553
 NDB           HAKA   H    H         0.000     -2.546    0.052   -2.494
 NDB           CAH    C    CH2       0.000     -3.196    0.050   -0.438
 NDB           HAH    H    H         0.000     -3.358    1.129   -0.410
 NDB           HAHA   H    H         0.000     -2.819   -0.286    0.531
 NDB           CAJ    C    CH2       0.000     -4.516   -0.659   -0.747
 NDB           HAJ    H    H         0.000     -4.351   -1.738   -0.776
 NDB           HAJA   H    H         0.000     -4.891   -0.323   -1.716
 NDB           NAL    N    NT        1.000     -5.499   -0.340    0.297
 NDB           CAA    C    CH3       0.000     -5.719    1.111    0.334
 NDB           HAAB   H    H         0.000     -6.220    1.415   -0.548
 NDB           HAAA   H    H         0.000     -6.310    1.357    1.178
 NDB           HAA    H    H         0.000     -4.786    1.608    0.400
 NDB           CAB    C    CH3       0.000     -4.994   -0.793    1.601
 NDB           HABB   H    H         0.000     -4.835   -1.839    1.574
 NDB           HABA   H    H         0.000     -4.080   -0.302    1.814
 NDB           HAB    H    H         0.000     -5.702   -0.562    2.353
 NDB           CAI    C    CH2       0.000     -6.766   -1.021    0.000
 NDB           HAI    H    H         0.000     -6.585   -2.091   -0.117
 NDB           HAIA   H    H         0.000     -7.186   -0.621   -0.926
 NDB           CAG    C    CH2       0.000     -7.751   -0.790    1.149
 NDB           HAG    H    H         0.000     -7.279   -1.071    2.093
 NDB           HAGA   H    H         0.000     -8.642   -1.402    0.993
 NDB           OAE    O    OH1       0.000     -8.119    0.590    1.191
 NDB           HOAE   H    H         0.000     -8.741    0.735    1.917
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
 NDB      OAF    n/a    SAM    START
 NDB      SAM    OAF    CAK    .
 NDB      OAC    SAM    .      .
 NDB      OAD    SAM    H18    .
 NDB      H18    OAD    .      .
 NDB      CAK    SAM    CAH    .
 NDB      HAK    CAK    .      .
 NDB      HAKA   CAK    .      .
 NDB      CAH    CAK    CAJ    .
 NDB      HAH    CAH    .      .
 NDB      HAHA   CAH    .      .
 NDB      CAJ    CAH    NAL    .
 NDB      HAJ    CAJ    .      .
 NDB      HAJA   CAJ    .      .
 NDB      NAL    CAJ    CAI    .
 NDB      CAA    NAL    HAA    .
 NDB      HAAB   CAA    .      .
 NDB      HAAA   CAA    .      .
 NDB      HAA    CAA    .      .
 NDB      CAB    NAL    HAB    .
 NDB      HABB   CAB    .      .
 NDB      HABA   CAB    .      .
 NDB      HAB    CAB    .      .
 NDB      CAI    NAL    CAG    .
 NDB      HAI    CAI    .      .
 NDB      HAIA   CAI    .      .
 NDB      CAG    CAI    OAE    .
 NDB      HAG    CAG    .      .
 NDB      HAGA   CAG    .      .
 NDB      OAE    CAG    HOAE   .
 NDB      HOAE   OAE    .      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
 NDB      CAA    NAL       single      1.469    0.020
 NDB      HAA    CAA       single      1.059    0.020
 NDB      HAAA   CAA       single      1.059    0.020
 NDB      HAAB   CAA       single      1.059    0.020
 NDB      CAB    NAL       single      1.469    0.020
 NDB      HAB    CAB       single      1.059    0.020
 NDB      HABA   CAB       single      1.059    0.020
 NDB      HABB   CAB       single      1.059    0.020
 NDB      OAC    SAM       double      1.436    0.020
 NDB      OAD    SAM       single      1.635    0.020
 NDB      OAE    CAG       single      1.432    0.020
 NDB      HOAE   OAE       single      0.967    0.020
 NDB      SAM    OAF       double      1.436    0.020
 NDB      CAG    CAI       single      1.524    0.020
 NDB      HAG    CAG       single      1.092    0.020
 NDB      HAGA   CAG       single      1.092    0.020
 NDB      CAJ    CAH       single      1.524    0.020
 NDB      CAH    CAK       single      1.524    0.020
 NDB      HAH    CAH       single      1.092    0.020
 NDB      HAHA   CAH       single      1.092    0.020
 NDB      CAI    NAL       single      1.469    0.020
 NDB      HAI    CAI       single      1.092    0.020
 NDB      HAIA   CAI       single      1.092    0.020
 NDB      NAL    CAJ       single      1.469    0.020
 NDB      HAJ    CAJ       single      1.092    0.020
 NDB      HAJA   CAJ       single      1.092    0.020
 NDB      CAK    SAM       single      1.662    0.020
 NDB      HAK    CAK       single      1.092    0.020
 NDB      HAKA   CAK       single      1.092    0.020
 NDB      H18    OAD       single      0.967    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
 NDB      OAF    SAM    OAC     109.500    3.000
 NDB      OAF    SAM    OAD     109.500    3.000
 NDB      OAF    SAM    CAK     109.500    3.000
 NDB      OAC    SAM    OAD     109.500    3.000
 NDB      OAC    SAM    CAK     109.500    3.000
 NDB      OAD    SAM    CAK     109.500    3.000
 NDB      SAM    OAD    H18     120.000    3.000
 NDB      SAM    CAK    HAK     109.500    3.000
 NDB      SAM    CAK    HAKA    109.500    3.000
 NDB      SAM    CAK    CAH     109.500    3.000
 NDB      HAK    CAK    HAKA    107.900    3.000
 NDB      HAK    CAK    CAH     109.470    3.000
 NDB      HAKA   CAK    CAH     109.470    3.000
 NDB      CAK    CAH    HAH     109.470    3.000
 NDB      CAK    CAH    HAHA    109.470    3.000
 NDB      CAK    CAH    CAJ     111.000    3.000
 NDB      HAH    CAH    HAHA    107.900    3.000
 NDB      HAH    CAH    CAJ     109.470    3.000
 NDB      HAHA   CAH    CAJ     109.470    3.000
 NDB      CAH    CAJ    HAJ     109.470    3.000
 NDB      CAH    CAJ    HAJA    109.470    3.000
 NDB      CAH    CAJ    NAL     109.470    3.000
 NDB      HAJ    CAJ    HAJA    107.900    3.000
 NDB      HAJ    CAJ    NAL     109.470    3.000
 NDB      HAJA   CAJ    NAL     109.470    3.000
 NDB      CAJ    NAL    CAA     109.470    3.000
 NDB      CAJ    NAL    CAB     109.470    3.000
 NDB      CAJ    NAL    CAI     109.470    3.000
 NDB      CAA    NAL    CAB     109.470    3.000
 NDB      CAA    NAL    CAI     109.470    3.000
 NDB      CAB    NAL    CAI     109.470    3.000
 NDB      NAL    CAA    HAAB    109.470    3.000
 NDB      NAL    CAA    HAAA    109.470    3.000
 NDB      NAL    CAA    HAA     109.470    3.000
 NDB      HAAB   CAA    HAAA    109.470    3.000
 NDB      HAAB   CAA    HAA     109.470    3.000
 NDB      HAAA   CAA    HAA     109.470    3.000
 NDB      NAL    CAB    HABB    109.470    3.000
 NDB      NAL    CAB    HABA    109.470    3.000
 NDB      NAL    CAB    HAB     109.470    3.000
 NDB      HABB   CAB    HABA    109.470    3.000
 NDB      HABB   CAB    HAB     109.470    3.000
 NDB      HABA   CAB    HAB     109.470    3.000
 NDB      NAL    CAI    HAI     109.470    3.000
 NDB      NAL    CAI    HAIA    109.470    3.000
 NDB      NAL    CAI    CAG     109.470    3.000
 NDB      HAI    CAI    HAIA    107.900    3.000
 NDB      HAI    CAI    CAG     109.470    3.000
 NDB      HAIA   CAI    CAG     109.470    3.000
 NDB      CAI    CAG    HAG     109.470    3.000
 NDB      CAI    CAG    HAGA    109.470    3.000
 NDB      CAI    CAG    OAE     109.470    3.000
 NDB      HAG    CAG    HAGA    107.900    3.000
 NDB      HAG    CAG    OAE     109.470    3.000
 NDB      HAGA   CAG    OAE     109.470    3.000
 NDB      CAG    OAE    HOAE    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
 NDB      var_1    OAF    SAM    OAD    H18      -63.965   20.000   1
 NDB      var_2    OAF    SAM    CAK    CAH       68.370   20.000   1
 NDB      var_3    SAM    CAK    CAH    CAJ      179.980   20.000   3
 NDB      var_4    CAK    CAH    CAJ    NAL      179.987   20.000   3
 NDB      var_5    CAH    CAJ    NAL    CAI     -179.990   20.000   1
 NDB      var_6    CAJ    NAL    CAA    HAA      -51.415   20.000   1
 NDB      var_7    CAJ    NAL    CAB    HAB      179.969   20.000   1
 NDB      var_8    CAJ    NAL    CAI    CAG      175.003   20.000   1
 NDB      var_9    NAL    CAI    CAG    OAE       67.376   20.000   3
 NDB      var_10   CAI    CAG    OAE    HOAE     179.988   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
 NDB      chir_01  NAL    CAA    CAB    CAI       negativ
 NDB      chir_02  SAM    OAC    OAD    OAF       negativ
# ------------------------------------------------------
