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
AD6      AD6 '4-[(5-bromo-1,3-thiazol-2-yl)amino]-' non-polymer        27  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD6
#
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
 AD6           BR     BR   BR        0.000      0.000    0.000    0.000
 AD6           CAN    C    CR5       0.000      0.855   -1.527   -0.721
 AD6           CAH    C    CR15      0.000      2.172   -1.755   -0.632
 AD6           HAH    H    H         0.000      2.862   -1.077   -0.146
 AD6           SAL    S    S2        0.000      0.128   -2.737   -1.521
 AD6           CAQ    C    CR5       0.000      1.557   -3.610   -1.771
 AD6           NAI    N    NRD5      0.000      2.551   -2.913   -1.208
 AD6           NAK    N    NH1       0.000      1.777   -4.807   -2.369
 AD6           HAK    H    H         0.000      2.663   -5.254   -2.179
 AD6           CAO    C    CR6       0.000      0.931   -5.464   -3.196
 AD6           CAD    C    CR16      0.000      1.505   -6.401   -4.058
 AD6           HAD    H    H         0.000      2.576   -6.559   -4.040
 AD6           CAF    C    CR16      0.000      0.710   -7.138   -4.943
 AD6           HAF    H    H         0.000      1.173   -7.863   -5.601
 AD6           CAP    C    CR6       0.000     -0.675   -6.947   -4.986
 AD6           CAG    C    CR16      0.000     -1.253   -6.012   -4.120
 AD6           HAG    H    H         0.000     -2.324   -5.853   -4.138
 AD6           CAE    C    CR16      0.000     -0.457   -5.281   -3.228
 AD6           HAE    H    H         0.000     -0.919   -4.568   -2.558
 AD6           CAM    C    C         0.000     -1.468   -7.678   -5.886
 AD6           OAB    O    O         0.000     -1.173   -8.834   -6.205
 AD6           NAJ    N    NH1       0.000     -2.542   -7.014   -6.370
 AD6           HAJ    H    H         0.000     -2.731   -6.065   -6.082
 AD6           CAA    C    CH3       0.000     -3.434   -7.700   -7.327
 AD6           HAA3   H    H         0.000     -2.953   -8.564   -7.710
 AD6           HAA2   H    H         0.000     -4.331   -7.988   -6.839
 AD6           HAA1   H    H         0.000     -3.669   -7.047   -8.130
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
 AD6      BR     n/a    CAN    START
 AD6      CAN    BR     SAL    .
 AD6      CAH    CAN    HAH    .
 AD6      HAH    CAH    .      .
 AD6      SAL    CAN    CAQ    .
 AD6      CAQ    SAL    NAK    .
 AD6      NAI    CAQ    .      .
 AD6      NAK    CAQ    CAO    .
 AD6      HAK    NAK    .      .
 AD6      CAO    NAK    CAD    .
 AD6      CAD    CAO    CAF    .
 AD6      HAD    CAD    .      .
 AD6      CAF    CAD    CAP    .
 AD6      HAF    CAF    .      .
 AD6      CAP    CAF    CAM    .
 AD6      CAG    CAP    CAE    .
 AD6      HAG    CAG    .      .
 AD6      CAE    CAG    HAE    .
 AD6      HAE    CAE    .      .
 AD6      CAM    CAP    NAJ    .
 AD6      OAB    CAM    .      .
 AD6      NAJ    CAM    CAA    .
 AD6      HAJ    NAJ    .      .
 AD6      CAA    NAJ    HAA1   .
 AD6      HAA3   CAA    .      .
 AD6      HAA2   CAA    .      .
 AD6      HAA1   CAA    .      END
 AD6      NAI    CAH    .    ADD
 AD6      CAO    CAE    .    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
 AD6      NAI    CAH       single      1.350    0.020
 AD6      NAI    CAQ       double      1.350    0.020
 AD6      CAH    CAN       double      1.387    0.020
 AD6      SAL    CAN       single      1.745    0.020
 AD6      CAN    BR        single      1.995    0.020
 AD6      CAQ    SAL       single      1.745    0.020
 AD6      NAK    CAQ       single      1.350    0.020
 AD6      CAO    NAK       single      1.350    0.020
 AD6      CAO    CAE       single      1.390    0.020
 AD6      CAD    CAO       double      1.390    0.020
 AD6      CAE    CAG       double      1.390    0.020
 AD6      CAG    CAP       single      1.390    0.020
 AD6      CAF    CAD       single      1.390    0.020
 AD6      CAP    CAF       double      1.390    0.020
 AD6      CAM    CAP       single      1.500    0.020
 AD6      OAB    CAM       double      1.220    0.020
 AD6      NAJ    CAM       single      1.330    0.020
 AD6      CAA    NAJ       single      1.450    0.020
 AD6      HAH    CAH       single      1.083    0.020
 AD6      HAK    NAK       single      1.010    0.020
 AD6      HAE    CAE       single      1.083    0.020
 AD6      HAD    CAD       single      1.083    0.020
 AD6      HAG    CAG       single      1.083    0.020
 AD6      HAF    CAF       single      1.083    0.020
 AD6      HAJ    NAJ       single      1.010    0.020
 AD6      HAA1   CAA       single      1.059    0.020
 AD6      HAA2   CAA       single      1.059    0.020
 AD6      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
 AD6      BR     CAN    CAH     108.000    3.000
 AD6      BR     CAN    SAL     108.000    3.000
 AD6      CAH    CAN    SAL     108.000    3.000
 AD6      CAN    CAH    HAH     126.000    3.000
 AD6      CAN    CAH    NAI     108.000    3.000
 AD6      HAH    CAH    NAI     126.000    3.000
 AD6      CAN    SAL    CAQ      94.523    3.000
 AD6      SAL    CAQ    NAI     108.000    3.000
 AD6      SAL    CAQ    NAK     108.000    3.000
 AD6      NAI    CAQ    NAK     108.000    3.000
 AD6      CAQ    NAI    CAH     108.000    3.000
 AD6      CAQ    NAK    HAK     120.000    3.000
 AD6      CAQ    NAK    CAO     120.000    3.000
 AD6      HAK    NAK    CAO     120.000    3.000
 AD6      NAK    CAO    CAD     120.000    3.000
 AD6      NAK    CAO    CAE     120.000    3.000
 AD6      CAD    CAO    CAE     120.000    3.000
 AD6      CAO    CAD    HAD     120.000    3.000
 AD6      CAO    CAD    CAF     120.000    3.000
 AD6      HAD    CAD    CAF     120.000    3.000
 AD6      CAD    CAF    HAF     120.000    3.000
 AD6      CAD    CAF    CAP     120.000    3.000
 AD6      HAF    CAF    CAP     120.000    3.000
 AD6      CAF    CAP    CAG     120.000    3.000
 AD6      CAF    CAP    CAM     120.000    3.000
 AD6      CAG    CAP    CAM     120.000    3.000
 AD6      CAP    CAG    HAG     120.000    3.000
 AD6      CAP    CAG    CAE     120.000    3.000
 AD6      HAG    CAG    CAE     120.000    3.000
 AD6      CAG    CAE    HAE     120.000    3.000
 AD6      CAG    CAE    CAO     120.000    3.000
 AD6      HAE    CAE    CAO     120.000    3.000
 AD6      CAP    CAM    OAB     120.500    3.000
 AD6      CAP    CAM    NAJ     120.000    3.000
 AD6      OAB    CAM    NAJ     123.000    3.000
 AD6      CAM    NAJ    HAJ     120.000    3.000
 AD6      CAM    NAJ    CAA     121.500    3.000
 AD6      HAJ    NAJ    CAA     118.500    3.000
 AD6      NAJ    CAA    HAA3    109.470    3.000
 AD6      NAJ    CAA    HAA2    109.470    3.000
 AD6      NAJ    CAA    HAA1    109.470    3.000
 AD6      HAA3   CAA    HAA2    109.470    3.000
 AD6      HAA3   CAA    HAA1    109.470    3.000
 AD6      HAA2   CAA    HAA1    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
 AD6      CONST_1  BR     CAN    CAH    NAI      180.000    0.000   0
 AD6      CONST_2  BR     CAN    SAL    CAQ      180.000    0.000   0
 AD6      CONST_3  CAN    SAL    CAQ    NAK      180.000    0.000   0
 AD6      CONST_4  SAL    CAQ    NAI    CAH        0.000    0.000   0
 AD6      CONST_5  CAQ    NAI    CAH    CAN        0.000    0.000   0
 AD6      var_1    SAL    CAQ    NAK    CAO       16.743   20.000   1
 AD6      var_2    CAQ    NAK    CAO    CAD      157.838   20.000   1
 AD6      CONST_6  NAK    CAO    CAE    CAG      180.000    0.000   0
 AD6      CONST_7  NAK    CAO    CAD    CAF      180.000    0.000   0
 AD6      CONST_8  CAO    CAD    CAF    CAP        0.000    0.000   0
 AD6      CONST_9  CAD    CAF    CAP    CAM      180.000    0.000   0
 AD6      CONST_10 CAF    CAP    CAG    CAE        0.000    0.000   0
 AD6      CONST_11 CAP    CAG    CAE    CAO        0.000    0.000   0
 AD6      var_3    CAF    CAP    CAM    NAJ     -146.377   20.000   1
 AD6      CONST_12 CAP    CAM    NAJ    CAA      180.000    0.000   0
 AD6      var_4    CAM    NAJ    CAA    HAA1    -135.241   20.000   1
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
 AD6      plan-1    NAI       0.020
 AD6      plan-1    CAH       0.020
 AD6      plan-1    CAQ       0.020
 AD6      plan-1    CAN       0.020
 AD6      plan-1    SAL       0.020
 AD6      plan-1    HAH       0.020
 AD6      plan-1    BR        0.020
 AD6      plan-1    NAK       0.020
 AD6      plan-1    HAK       0.020
 AD6      plan-2    NAK       0.020
 AD6      plan-2    CAQ       0.020
 AD6      plan-2    CAO       0.020
 AD6      plan-2    HAK       0.020
 AD6      plan-3    CAO       0.020
 AD6      plan-3    NAK       0.020
 AD6      plan-3    CAE       0.020
 AD6      plan-3    CAD       0.020
 AD6      plan-3    CAG       0.020
 AD6      plan-3    CAF       0.020
 AD6      plan-3    CAP       0.020
 AD6      plan-3    HAE       0.020
 AD6      plan-3    HAG       0.020
 AD6      plan-3    HAD       0.020
 AD6      plan-3    HAF       0.020
 AD6      plan-3    CAM       0.020
 AD6      plan-3    HAK       0.020
 AD6      plan-4    CAM       0.020
 AD6      plan-4    CAP       0.020
 AD6      plan-4    OAB       0.020
 AD6      plan-4    NAJ       0.020
 AD6      plan-4    HAJ       0.020
 AD6      plan-5    NAJ       0.020
 AD6      plan-5    CAM       0.020
 AD6      plan-5    CAA       0.020
 AD6      plan-5    HAJ       0.020
# ------------------------------------------------------
