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
ATQ      ATQ '2-AMINOTHIAZOLINE                   ' non-polymer        12   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATQ
#
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
 ATQ           N2     N    NH2       0.000      0.000    0.000    0.000
 ATQ           HN21   H    H         0.000      0.761    0.002   -0.676
 ATQ           HN22   H    H         0.000      0.233   -0.001    0.991
 ATQ           C2     C    C         0.000     -1.311   -0.001   -0.415
 ATQ           S3     S    S2        0.000     -1.905    0.001   -2.094
 ATQ           C4     C    CH2       0.000     -3.709   -0.003   -1.761
 ATQ           H41    H    H         0.000     -4.222   -0.897   -2.122
 ATQ           H42    H    H         0.000     -4.228    0.885   -2.126
 ATQ           C5     C    CH2       0.000     -3.701    0.001   -0.217
 ATQ           H52    H    H         0.000     -4.236   -0.889    0.120
 ATQ           H51    H    H         0.000     -4.235    0.893    0.116
 ATQ           N1     N    N         0.000     -2.367    0.001    0.336
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
 ATQ      N2     n/a    C2     START
 ATQ      HN21   N2     .      .
 ATQ      HN22   N2     .      .
 ATQ      C2     N2     S3     .
 ATQ      S3     C2     C4     .
 ATQ      C4     S3     C5     .
 ATQ      H41    C4     .      .
 ATQ      H42    C4     .      .
 ATQ      C5     C4     N1     .
 ATQ      H52    C5     .      .
 ATQ      H51    C5     .      .
 ATQ      N1     C5     .      END
 ATQ      N1     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
 ATQ      N1     C2        double      1.260    0.020
 ATQ      N1     C5        single      1.455    0.020
 ATQ      S3     C2        single      1.665    0.020
 ATQ      C2     N2        single      1.332    0.020
 ATQ      C4     S3        single      1.762    0.020
 ATQ      C5     C4        single      1.524    0.020
 ATQ      H41    C4        single      1.092    0.020
 ATQ      H42    C4        single      1.092    0.020
 ATQ      H51    C5        single      1.092    0.020
 ATQ      H52    C5        single      1.092    0.020
 ATQ      HN21   N2        single      1.010    0.020
 ATQ      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
 ATQ      HN21   N2     HN22    120.000    3.000
 ATQ      HN21   N2     C2      120.000    3.000
 ATQ      HN22   N2     C2      120.000    3.000
 ATQ      N2     C2     S3      120.000    3.000
 ATQ      N2     C2     N1      120.000    3.000
 ATQ      S3     C2     N1      120.000    3.000
 ATQ      C2     S3     C4       99.024    3.000
 ATQ      S3     C4     H41     109.500    3.000
 ATQ      S3     C4     H42     109.500    3.000
 ATQ      S3     C4     C5      109.500    3.000
 ATQ      H41    C4     H42     107.900    3.000
 ATQ      H41    C4     C5      109.470    3.000
 ATQ      H42    C4     C5      109.470    3.000
 ATQ      C4     C5     H52     109.470    3.000
 ATQ      C4     C5     H51     109.470    3.000
 ATQ      C4     C5     N1      105.000    3.000
 ATQ      H52    C5     H51     107.900    3.000
 ATQ      H52    C5     N1      109.470    3.000
 ATQ      H51    C5     N1      109.470    3.000
 ATQ      C5     N1     C2      127.000    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
 ATQ      CONST_1  HN22   N2     C2     S3       180.000    0.000   0
 ATQ      var_1    N2     C2     S3     C4       180.000   20.000   1
 ATQ      var_2    C2     S3     C4     C5         0.000   20.000   1
 ATQ      var_3    S3     C4     C5     N1         0.000   20.000   3
 ATQ      var_4    C4     C5     N1     C2         0.000   20.000   1
 ATQ      CONST_2  C5     N1     C2     N2       180.000    0.000   0
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
 ATQ      plan-1    N1        0.020
 ATQ      plan-1    C2        0.020
 ATQ      plan-1    C5        0.020
 ATQ      plan-2    C2        0.020
 ATQ      plan-2    N1        0.020
 ATQ      plan-2    S3        0.020
 ATQ      plan-2    N2        0.020
 ATQ      plan-2    HN21      0.020
 ATQ      plan-2    HN22      0.020
 ATQ      plan-3    N2        0.020
 ATQ      plan-3    C2        0.020
 ATQ      plan-3    HN21      0.020
 ATQ      plan-3    HN22      0.020
# ------------------------------------------------------
