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
ASZ      ASZ '2-(DIMETHYLAMINO)ETHANESULFONIC ACID' non-polymer        20   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASZ
#
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
 ASZ           OAE    O    OS        0.000      0.000    0.000    0.000
 ASZ           SAI    S    ST        0.000     -1.351   -0.351    0.263
 ASZ           OAC    O    OS        0.000     -1.888   -0.264    1.576
 ASZ           OAD    O    OH1       0.000     -1.427   -1.833   -0.076
 ASZ           HAD    H    H         0.000     -0.909   -2.440    0.442
 ASZ           CAG    C    CH2       0.000     -2.460    0.443   -0.933
 ASZ           HAG1   H    H         0.000     -3.470    0.047   -0.811
 ASZ           HAG2   H    H         0.000     -2.108    0.238   -1.946
 ASZ           CAF    C    CH2       0.000     -2.471    1.954   -0.692
 ASZ           HAF1   H    H         0.000     -1.460    2.349   -0.812
 ASZ           HAF2   H    H         0.000     -2.821    2.158    0.322
 ASZ           NAH    N    NT        0.000     -3.370    2.598   -1.661
 ASZ           CAA    C    CH3       0.000     -3.228    4.060   -1.619
 ASZ           HAA3   H    H         0.000     -3.884    4.498   -2.324
 ASZ           HAA2   H    H         0.000     -3.467    4.410   -0.648
 ASZ           HAA1   H    H         0.000     -2.230    4.324   -1.853
 ASZ           CAB    C    CH3       0.000     -4.764    2.198   -1.431
 ASZ           HAB3   H    H         0.000     -5.389    2.675   -2.140
 ASZ           HAB2   H    H         0.000     -4.851    1.148   -1.534
 ASZ           HAB1   H    H         0.000     -5.056    2.483   -0.454
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
 ASZ      OAE    n/a    SAI    START
 ASZ      SAI    OAE    CAG    .
 ASZ      OAC    SAI    .      .
 ASZ      OAD    SAI    HAD    .
 ASZ      HAD    OAD    .      .
 ASZ      CAG    SAI    CAF    .
 ASZ      HAG1   CAG    .      .
 ASZ      HAG2   CAG    .      .
 ASZ      CAF    CAG    NAH    .
 ASZ      HAF1   CAF    .      .
 ASZ      HAF2   CAF    .      .
 ASZ      NAH    CAF    CAB    .
 ASZ      CAA    NAH    HAA1   .
 ASZ      HAA3   CAA    .      .
 ASZ      HAA2   CAA    .      .
 ASZ      HAA1   CAA    .      .
 ASZ      CAB    NAH    HAB1   .
 ASZ      HAB3   CAB    .      .
 ASZ      HAB2   CAB    .      .
 ASZ      HAB1   CAB    .      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
 ASZ      OAC    SAI       double      1.436    0.020
 ASZ      SAI    OAE       double      1.436    0.020
 ASZ      OAD    SAI       single      1.635    0.020
 ASZ      CAG    SAI       single      1.662    0.020
 ASZ      CAF    CAG       single      1.524    0.020
 ASZ      NAH    CAF       single      1.469    0.020
 ASZ      CAB    NAH       single      1.469    0.020
 ASZ      CAA    NAH       single      1.469    0.020
 ASZ      HAD    OAD       single      0.967    0.020
 ASZ      HAG1   CAG       single      1.092    0.020
 ASZ      HAG2   CAG       single      1.092    0.020
 ASZ      HAF1   CAF       single      1.092    0.020
 ASZ      HAF2   CAF       single      1.092    0.020
 ASZ      HAB1   CAB       single      1.059    0.020
 ASZ      HAB2   CAB       single      1.059    0.020
 ASZ      HAB3   CAB       single      1.059    0.020
 ASZ      HAA1   CAA       single      1.059    0.020
 ASZ      HAA2   CAA       single      1.059    0.020
 ASZ      HAA3   CAA       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
 ASZ      OAE    SAI    OAC     109.500    3.000
 ASZ      OAE    SAI    OAD     109.500    3.000
 ASZ      OAE    SAI    CAG     109.500    3.000
 ASZ      OAC    SAI    OAD     109.500    3.000
 ASZ      OAC    SAI    CAG     109.500    3.000
 ASZ      OAD    SAI    CAG     109.500    3.000
 ASZ      SAI    OAD    HAD     120.000    3.000
 ASZ      SAI    CAG    HAG1    109.500    3.000
 ASZ      SAI    CAG    HAG2    109.500    3.000
 ASZ      SAI    CAG    CAF     109.500    3.000
 ASZ      HAG1   CAG    HAG2    107.900    3.000
 ASZ      HAG1   CAG    CAF     109.470    3.000
 ASZ      HAG2   CAG    CAF     109.470    3.000
 ASZ      CAG    CAF    HAF1    109.470    3.000
 ASZ      CAG    CAF    HAF2    109.470    3.000
 ASZ      CAG    CAF    NAH     109.470    3.000
 ASZ      HAF1   CAF    HAF2    107.900    3.000
 ASZ      HAF1   CAF    NAH     109.470    3.000
 ASZ      HAF2   CAF    NAH     109.470    3.000
 ASZ      CAF    NAH    CAA     109.470    3.000
 ASZ      CAF    NAH    CAB     109.470    3.000
 ASZ      CAA    NAH    CAB     109.470    3.000
 ASZ      NAH    CAA    HAA3    109.470    3.000
 ASZ      NAH    CAA    HAA2    109.470    3.000
 ASZ      NAH    CAA    HAA1    109.470    3.000
 ASZ      HAA3   CAA    HAA2    109.470    3.000
 ASZ      HAA3   CAA    HAA1    109.470    3.000
 ASZ      HAA2   CAA    HAA1    109.470    3.000
 ASZ      NAH    CAB    HAB3    109.470    3.000
 ASZ      NAH    CAB    HAB2    109.470    3.000
 ASZ      NAH    CAB    HAB1    109.470    3.000
 ASZ      HAB3   CAB    HAB2    109.470    3.000
 ASZ      HAB3   CAB    HAB1    109.470    3.000
 ASZ      HAB2   CAB    HAB1    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
 ASZ      var_1    OAE    SAI    OAD    HAD       63.912   20.000   1
 ASZ      var_2    OAE    SAI    CAG    CAF      -68.436   20.000   1
 ASZ      var_3    SAI    CAG    CAF    NAH     -179.982   20.000   3
 ASZ      var_4    CAG    CAF    NAH    CAB       66.088   20.000   1
 ASZ      var_5    CAF    NAH    CAA    HAA1      60.014   20.000   1
 ASZ      var_6    CAF    NAH    CAB    HAB1      59.965   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
 ASZ      chir_01  SAI    OAC    OAE    OAD       negativ
 ASZ      chir_02  NAH    CAF    CAB    CAA       negativ
# ------------------------------------------------------
