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
AJZ      AJZ '3-(4-morpholin-4-ylthieno[3,2-d]pyri' non-polymer        37  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AJZ
#
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
 AJZ           OAA    O    OH1       0.000      0.000    0.000    0.000
 AJZ           HOAA   H    H         0.000      0.267    0.095   -0.924
 AJZ           CAP    C    CR6       0.000     -1.199   -0.637    0.060
 AJZ           CAD    C    CR16      0.000     -1.245   -2.023    0.147
 AJZ           HAD    H    H         0.000     -0.325   -2.594    0.166
 AJZ           CAG    C    CR16      0.000     -2.374    0.095    0.039
 AJZ           HAG    H    H         0.000     -2.339    1.175   -0.027
 AJZ           CAQ    C    CR6       0.000     -3.601   -0.562    0.101
 AJZ           CAE    C    CR16      0.000     -3.639   -1.952    0.187
 AJZ           HAE    H    H         0.000     -4.591   -2.466    0.236
 AJZ           CAB    C    CR16      0.000     -2.462   -2.675    0.208
 AJZ           HAB    H    H         0.000     -2.493   -3.755    0.274
 AJZ           C2     C    CR6       0.000     -4.863    0.216    0.078
 AJZ           N3     N    NRD6      0.000     -4.799    1.530   -0.002
 AJZ           C4     C    CR56      0.000     -5.921    2.281   -0.026
 AJZ           CAF    C    CR15      0.000     -6.077    3.718   -0.110
 AJZ           HAF    H    H         0.000     -5.233    4.394   -0.168
 AJZ           CAC    C    CR15      0.000     -7.329    4.143   -0.112
 AJZ           HAC    H    H         0.000     -7.621    5.184   -0.169
 AJZ           SAO    S    S2        0.000     -8.457    2.804   -0.009
 AJZ           C5     C    CR56      0.000     -7.154    1.626    0.038
 AJZ           C6     C    CR6       0.000     -7.171    0.222    0.122
 AJZ           N1     N    NRD6      0.000     -6.020   -0.436    0.139
 AJZ           NAV    N    NT        0.000     -8.374   -0.463    0.187
 AJZ           CAJ    C    CH2       0.000     -8.149   -1.914    0.269
 AJZ           HAJA   H    H         0.000     -7.532   -2.140    1.141
 AJZ           HAJ    H    H         0.000     -7.640   -2.257   -0.634
 AJZ           CAK    C    CH2       0.000     -9.230   -0.133   -0.962
 AJZ           HAK    H    H         0.000     -8.739   -0.446   -1.886
 AJZ           HAKA   H    H         0.000     -9.404    0.944   -0.991
 AJZ           CAI    C    CH2       0.000    -10.568   -0.865   -0.820
 AJZ           HAI    H    H         0.000    -11.186   -0.667   -1.698
 AJZ           HAIA   H    H         0.000    -11.085   -0.511    0.074
 AJZ           OAN    O    O2        0.000    -10.328   -2.270   -0.710
 AJZ           CAH    C    CH2       0.000     -9.498   -2.627    0.398
 AJZ           HAHA   H    H         0.000     -9.341   -3.707    0.404
 AJZ           HAH    H    H         0.000     -9.982   -2.326    1.329
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
 AJZ      OAA    n/a    CAP    START
 AJZ      HOAA   OAA    .      .
 AJZ      CAP    OAA    CAG    .
 AJZ      CAD    CAP    HAD    .
 AJZ      HAD    CAD    .      .
 AJZ      CAG    CAP    CAQ    .
 AJZ      HAG    CAG    .      .
 AJZ      CAQ    CAG    C2     .
 AJZ      CAE    CAQ    CAB    .
 AJZ      HAE    CAE    .      .
 AJZ      CAB    CAE    HAB    .
 AJZ      HAB    CAB    .      .
 AJZ      C2     CAQ    N3     .
 AJZ      N3     C2     C4     .
 AJZ      C4     N3     CAF    .
 AJZ      CAF    C4     CAC    .
 AJZ      HAF    CAF    .      .
 AJZ      CAC    CAF    SAO    .
 AJZ      HAC    CAC    .      .
 AJZ      SAO    CAC    C5     .
 AJZ      C5     SAO    C6     .
 AJZ      C6     C5     NAV    .
 AJZ      N1     C6     .      .
 AJZ      NAV    C6     CAK    .
 AJZ      CAJ    NAV    HAJ    .
 AJZ      HAJA   CAJ    .      .
 AJZ      HAJ    CAJ    .      .
 AJZ      CAK    NAV    CAI    .
 AJZ      HAK    CAK    .      .
 AJZ      HAKA   CAK    .      .
 AJZ      CAI    CAK    OAN    .
 AJZ      HAI    CAI    .      .
 AJZ      HAIA   CAI    .      .
 AJZ      OAN    CAI    CAH    .
 AJZ      CAH    OAN    HAH    .
 AJZ      HAHA   CAH    .      .
 AJZ      HAH    CAH    .      END
 AJZ      N1     C2     .    ADD
 AJZ      C4     C5     .    ADD
 AJZ      CAB    CAD    .    ADD
 AJZ      CAH    CAJ    .    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
 AJZ      N1     C2        double      1.350    0.020
 AJZ      N1     C6        single      1.350    0.020
 AJZ      N3     C2        single      1.350    0.020
 AJZ      C2     CAQ       single      1.487    0.020
 AJZ      C4     N3        double      1.355    0.020
 AJZ      C4     C5        single      1.490    0.020
 AJZ      CAF    C4        single      1.440    0.020
 AJZ      C6     C5        double      1.490    0.020
 AJZ      C5     SAO       single      1.695    0.020
 AJZ      NAV    C6        single      1.405    0.020
 AJZ      CAP    OAA       single      1.362    0.020
 AJZ      CAB    CAD       double      1.390    0.020
 AJZ      CAB    CAE       single      1.390    0.020
 AJZ      CAC    CAF       double      1.380    0.020
 AJZ      SAO    CAC       single      1.745    0.020
 AJZ      CAD    CAP       single      1.390    0.020
 AJZ      CAE    CAQ       double      1.390    0.020
 AJZ      CAG    CAP       double      1.390    0.020
 AJZ      CAQ    CAG       single      1.390    0.020
 AJZ      CAH    CAJ       single      1.524    0.020
 AJZ      CAH    OAN       single      1.426    0.020
 AJZ      CAI    CAK       single      1.524    0.020
 AJZ      OAN    CAI       single      1.426    0.020
 AJZ      CAJ    NAV       single      1.469    0.020
 AJZ      CAK    NAV       single      1.469    0.020
 AJZ      HOAA   OAA       single      0.967    0.020
 AJZ      HAB    CAB       single      1.083    0.020
 AJZ      HAC    CAC       single      1.083    0.020
 AJZ      HAD    CAD       single      1.083    0.020
 AJZ      HAE    CAE       single      1.083    0.020
 AJZ      HAF    CAF       single      1.083    0.020
 AJZ      HAG    CAG       single      1.083    0.020
 AJZ      HAH    CAH       single      1.092    0.020
 AJZ      HAHA   CAH       single      1.092    0.020
 AJZ      HAI    CAI       single      1.092    0.020
 AJZ      HAIA   CAI       single      1.092    0.020
 AJZ      HAJ    CAJ       single      1.092    0.020
 AJZ      HAJA   CAJ       single      1.092    0.020
 AJZ      HAK    CAK       single      1.092    0.020
 AJZ      HAKA   CAK       single      1.092    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
 AJZ      HOAA   OAA    CAP     109.470    3.000
 AJZ      OAA    CAP    CAD     120.000    3.000
 AJZ      OAA    CAP    CAG     120.000    3.000
 AJZ      CAD    CAP    CAG     120.000    3.000
 AJZ      CAP    CAD    HAD     120.000    3.000
 AJZ      CAP    CAD    CAB     120.000    3.000
 AJZ      HAD    CAD    CAB     120.000    3.000
 AJZ      CAP    CAG    HAG     120.000    3.000
 AJZ      CAP    CAG    CAQ     120.000    3.000
 AJZ      HAG    CAG    CAQ     120.000    3.000
 AJZ      CAG    CAQ    CAE     120.000    3.000
 AJZ      CAG    CAQ    C2      120.000    3.000
 AJZ      CAE    CAQ    C2      120.000    3.000
 AJZ      CAQ    CAE    HAE     120.000    3.000
 AJZ      CAQ    CAE    CAB     120.000    3.000
 AJZ      HAE    CAE    CAB     120.000    3.000
 AJZ      CAE    CAB    HAB     120.000    3.000
 AJZ      CAE    CAB    CAD     120.000    3.000
 AJZ      HAB    CAB    CAD     120.000    3.000
 AJZ      CAQ    C2     N3      120.000    3.000
 AJZ      CAQ    C2     N1      120.000    3.000
 AJZ      N3     C2     N1      120.000    3.000
 AJZ      C2     N3     C4      120.000    3.000
 AJZ      N3     C4     CAF     120.000    3.000
 AJZ      N3     C4     C5      120.000    3.000
 AJZ      CAF    C4     C5      120.000    3.000
 AJZ      C4     CAF    HAF     108.000    3.000
 AJZ      C4     CAF    CAC     108.000    3.000
 AJZ      HAF    CAF    CAC     126.000    3.000
 AJZ      CAF    CAC    HAC     126.000    3.000
 AJZ      CAF    CAC    SAO     108.000    3.000
 AJZ      HAC    CAC    SAO     108.000    3.000
 AJZ      CAC    SAO    C5       92.094    3.000
 AJZ      SAO    C5     C6      120.000    3.000
 AJZ      SAO    C5     C4      120.000    3.000
 AJZ      C6     C5     C4      120.000    3.000
 AJZ      C5     C6     N1      120.000    3.000
 AJZ      C5     C6     NAV     120.000    3.000
 AJZ      N1     C6     NAV     120.000    3.000
 AJZ      C6     N1     C2      120.000    3.000
 AJZ      C6     NAV    CAJ     109.500    3.000
 AJZ      C6     NAV    CAK     109.500    3.000
 AJZ      CAJ    NAV    CAK     109.470    3.000
 AJZ      NAV    CAJ    HAJA    109.470    3.000
 AJZ      NAV    CAJ    HAJ     109.470    3.000
 AJZ      NAV    CAJ    CAH     109.470    3.000
 AJZ      HAJA   CAJ    HAJ     107.900    3.000
 AJZ      HAJA   CAJ    CAH     109.470    3.000
 AJZ      HAJ    CAJ    CAH     109.470    3.000
 AJZ      NAV    CAK    HAK     109.470    3.000
 AJZ      NAV    CAK    HAKA    109.470    3.000
 AJZ      NAV    CAK    CAI     109.470    3.000
 AJZ      HAK    CAK    HAKA    107.900    3.000
 AJZ      HAK    CAK    CAI     109.470    3.000
 AJZ      HAKA   CAK    CAI     109.470    3.000
 AJZ      CAK    CAI    HAI     109.470    3.000
 AJZ      CAK    CAI    HAIA    109.470    3.000
 AJZ      CAK    CAI    OAN     109.470    3.000
 AJZ      HAI    CAI    HAIA    107.900    3.000
 AJZ      HAI    CAI    OAN     109.470    3.000
 AJZ      HAIA   CAI    OAN     109.470    3.000
 AJZ      CAI    OAN    CAH     111.800    3.000
 AJZ      OAN    CAH    HAHA    109.470    3.000
 AJZ      OAN    CAH    HAH     109.470    3.000
 AJZ      OAN    CAH    CAJ     109.470    3.000
 AJZ      HAHA   CAH    HAH     107.900    3.000
 AJZ      HAHA   CAH    CAJ     109.470    3.000
 AJZ      HAH    CAH    CAJ     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
 AJZ      var_1    HOAA   OAA    CAP    CAG      -90.078   20.000   1
 AJZ      CONST_1  OAA    CAP    CAD    CAB      180.000    0.000   0
 AJZ      CONST_2  OAA    CAP    CAG    CAQ      180.000    0.000   0
 AJZ      CONST_3  CAP    CAG    CAQ    C2       180.000    0.000   0
 AJZ      CONST_4  CAG    CAQ    CAE    CAB        0.000    0.000   0
 AJZ      CONST_5  CAQ    CAE    CAB    CAD        0.000    0.000   0
 AJZ      CONST_6  CAE    CAB    CAD    CAP        0.000    0.000   0
 AJZ      CONST_7  CAG    CAQ    C2     N3         0.000    0.000   0
 AJZ      CONST_8  CAQ    C2     N3     C4       180.000    0.000   0
 AJZ      CONST_9  C2     N3     C4     CAF      180.000    0.000   0
 AJZ      CONST_10 N3     C4     C5     SAO      180.000    0.000   0
 AJZ      CONST_11 N3     C4     CAF    CAC      180.000    0.000   0
 AJZ      CONST_12 C4     CAF    CAC    SAO        0.000    0.000   0
 AJZ      CONST_13 CAF    CAC    SAO    C5         0.000    0.000   0
 AJZ      CONST_14 CAC    SAO    C5     C6       180.000    0.000   0
 AJZ      CONST_15 SAO    C5     C6     NAV        0.000    0.000   0
 AJZ      CONST_16 C5     C6     N1     C2         0.000    0.000   0
 AJZ      CONST_17 C6     N1     C2     CAQ      180.000    0.000   0
 AJZ      var_2    C5     C6     NAV    CAK       56.401   20.000   1
 AJZ      var_3    C6     NAV    CAJ    CAH      180.000   20.000   1
 AJZ      var_4    C6     NAV    CAK    CAI      180.000   20.000   1
 AJZ      var_5    NAV    CAK    CAI    OAN      -60.000   20.000   3
 AJZ      var_6    CAK    CAI    OAN    CAH       60.000   20.000   1
 AJZ      var_7    CAI    OAN    CAH    CAJ      -60.000   20.000   1
 AJZ      var_8    OAN    CAH    CAJ    NAV       60.000   20.000   3
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
 AJZ      chir_01  NAV    C6     CAJ    CAK       positiv
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
 AJZ      plan-1    N1        0.020
 AJZ      plan-1    C2        0.020
 AJZ      plan-1    C6        0.020
 AJZ      plan-1    N3        0.020
 AJZ      plan-1    CAQ       0.020
 AJZ      plan-1    C4        0.020
 AJZ      plan-1    C5        0.020
 AJZ      plan-1    CAF       0.020
 AJZ      plan-1    CAC       0.020
 AJZ      plan-1    SAO       0.020
 AJZ      plan-1    NAV       0.020
 AJZ      plan-1    HAC       0.020
 AJZ      plan-1    HAF       0.020
 AJZ      plan-2    CAB       0.020
 AJZ      plan-2    CAD       0.020
 AJZ      plan-2    CAE       0.020
 AJZ      plan-2    HAB       0.020
 AJZ      plan-2    CAG       0.020
 AJZ      plan-2    CAP       0.020
 AJZ      plan-2    CAQ       0.020
 AJZ      plan-2    HAD       0.020
 AJZ      plan-2    HAE       0.020
 AJZ      plan-2    HAG       0.020
 AJZ      plan-2    OAA       0.020
 AJZ      plan-2    C2        0.020
# ------------------------------------------------------
