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
SAN      SAN 'SULFANILAMIDE                       ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAN
#
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
 SAN           O2     O    OS        0.000      0.000    0.000    0.000
 SAN           S      S    ST        0.000     -0.647    0.369    1.210
 SAN           O1     O    OS        0.000     -0.288   -0.086    2.507
 SAN           N2     N    NH2       0.000     -0.570    2.021    1.275
 SAN           HN22   H    H         0.000     -1.413    2.587    1.198
 SAN           HN21   H    H         0.000      0.323    2.498    1.394
 SAN           C4     C    CR6       0.000     -2.342   -0.070    1.000
 SAN           C3     C    CR16      0.000     -2.866   -0.201   -0.271
 SAN           H3     H    H         0.000     -2.237   -0.034   -1.136
 SAN           C2     C    CR16      0.000     -4.193   -0.547   -0.439
 SAN           H2     H    H         0.000     -4.605   -0.650   -1.436
 SAN           C5     C    CR16      0.000     -3.139   -0.283    2.108
 SAN           H5     H    H         0.000     -2.723   -0.184    3.102
 SAN           C6     C    CR16      0.000     -4.468   -0.624    1.948
 SAN           H6     H    H         0.000     -5.095   -0.783    2.816
 SAN           C1     C    CR6       0.000     -4.999   -0.761    0.671
 SAN           N1     N    NH2       0.000     -6.342   -1.110    0.505
 SAN           HN12   H    H         0.000     -6.743   -1.210   -0.425
 SAN           HN11   H    H         0.000     -6.942   -1.270    1.312
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
 SAN      O2     n/a    S      START
 SAN      S      O2     C4     .
 SAN      O1     S      .      .
 SAN      N2     S      HN21   .
 SAN      HN22   N2     .      .
 SAN      HN21   N2     .      .
 SAN      C4     S      C5     .
 SAN      C3     C4     C2     .
 SAN      H3     C3     .      .
 SAN      C2     C3     H2     .
 SAN      H2     C2     .      .
 SAN      C5     C4     C6     .
 SAN      H5     C5     .      .
 SAN      C6     C5     C1     .
 SAN      H6     C6     .      .
 SAN      C1     C6     N1     .
 SAN      N1     C1     HN11   .
 SAN      HN12   N1     .      .
 SAN      HN11   N1     .      END
 SAN      C1     C2     .    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
 SAN      N1     C1        single      1.355    0.020
 SAN      C1     C2        double      1.390    0.020
 SAN      C1     C6        single      1.390    0.020
 SAN      HN11   N1        single      1.010    0.020
 SAN      HN12   N1        single      1.010    0.020
 SAN      C2     C3        single      1.390    0.020
 SAN      H2     C2        single      1.083    0.020
 SAN      C3     C4        double      1.390    0.020
 SAN      H3     C3        single      1.083    0.020
 SAN      C5     C4        single      1.390    0.020
 SAN      C4     S         single      1.595    0.020
 SAN      C6     C5        double      1.390    0.020
 SAN      H5     C5        single      1.083    0.020
 SAN      H6     C6        single      1.083    0.020
 SAN      N2     S         single      1.600    0.020
 SAN      O1     S         double      1.436    0.020
 SAN      S      O2        double      1.436    0.020
 SAN      HN21   N2        single      1.010    0.020
 SAN      HN22   N2        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
 SAN      O2     S      O1      109.500    3.000
 SAN      O2     S      N2      109.500    3.000
 SAN      O2     S      C4      109.500    3.000
 SAN      O1     S      N2      109.500    3.000
 SAN      O1     S      C4      109.500    3.000
 SAN      N2     S      C4      109.500    3.000
 SAN      S      N2     HN22    120.000    3.000
 SAN      S      N2     HN21    120.000    3.000
 SAN      HN22   N2     HN21    120.000    3.000
 SAN      S      C4     C3      120.000    3.000
 SAN      S      C4     C5      120.000    3.000
 SAN      C3     C4     C5      120.000    3.000
 SAN      C4     C3     H3      120.000    3.000
 SAN      C4     C3     C2      120.000    3.000
 SAN      H3     C3     C2      120.000    3.000
 SAN      C3     C2     H2      120.000    3.000
 SAN      C3     C2     C1      120.000    3.000
 SAN      H2     C2     C1      120.000    3.000
 SAN      C4     C5     H5      120.000    3.000
 SAN      C4     C5     C6      120.000    3.000
 SAN      H5     C5     C6      120.000    3.000
 SAN      C5     C6     H6      120.000    3.000
 SAN      C5     C6     C1      120.000    3.000
 SAN      H6     C6     C1      120.000    3.000
 SAN      C6     C1     N1      120.000    3.000
 SAN      C6     C1     C2      120.000    3.000
 SAN      N1     C1     C2      120.000    3.000
 SAN      C1     N1     HN12    120.000    3.000
 SAN      C1     N1     HN11    120.000    3.000
 SAN      HN12   N1     HN11    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
 SAN      var_1    O2     S      N2     HN21     -67.400   20.000   1
 SAN      var_2    O2     S      C4     C5       157.351   20.000   1
 SAN      CONST_1  S      C4     C3     C2       180.000    0.000   0
 SAN      CONST_2  C4     C3     C2     C1         0.000    0.000   0
 SAN      CONST_3  S      C4     C5     C6       180.000    0.000   0
 SAN      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 SAN      CONST_5  C5     C6     C1     N1       180.000    0.000   0
 SAN      CONST_6  C6     C1     C2     C3         0.000    0.000   0
 SAN      CONST_7  C6     C1     N1     HN11      -0.225    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
 SAN      chir_01  S      C4     N2     O1        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
 SAN      plan-1    C1        0.020
 SAN      plan-1    N1        0.020
 SAN      plan-1    C2        0.020
 SAN      plan-1    C6        0.020
 SAN      plan-1    C3        0.020
 SAN      plan-1    C4        0.020
 SAN      plan-1    C5        0.020
 SAN      plan-1    H2        0.020
 SAN      plan-1    H3        0.020
 SAN      plan-1    S         0.020
 SAN      plan-1    H5        0.020
 SAN      plan-1    H6        0.020
 SAN      plan-1    HN12      0.020
 SAN      plan-1    HN11      0.020
 SAN      plan-2    N1        0.020
 SAN      plan-2    C1        0.020
 SAN      plan-2    HN11      0.020
 SAN      plan-2    HN12      0.020
 SAN      plan-3    N2        0.020
 SAN      plan-3    S         0.020
 SAN      plan-3    HN21      0.020
 SAN      plan-3    HN22      0.020
# ------------------------------------------------------
