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
AX5      AX5 '6-(benzylsulfanyl)pyrimidine-2,4-dia' non-polymer        28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX5
#
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
 AX5           NAA    N    NH2       0.000      0.000    0.000    0.000
 AX5           HNAC   H    H         0.000      0.279   -0.977    0.000
 AX5           HNAD   H    H         0.000      0.721    0.716   -0.001
 AX5           C6     C    CR6       0.000     -1.342    0.350    0.001
 AX5           C5     C    CR16      0.000     -2.326   -0.634    0.002
 AX5           H5     H    H         0.000     -2.061   -1.684    0.001
 AX5           N1     N    NRD6      0.000     -1.705    1.630    0.002
 AX5           C2     C    CR6       0.000     -2.985    1.973    0.003
 AX5           NAB    N    NH2       0.000     -3.323    3.315    0.004
 AX5           HNAA   H    H         0.000     -4.298    3.601    0.005
 AX5           HNAB   H    H         0.000     -2.601    4.029    0.004
 AX5           N3     N    NRD6      0.000     -3.949    1.064    0.005
 AX5           C4     C    CR6       0.000     -3.660   -0.236    0.003
 AX5           SAL    S    S2        0.000     -4.951   -1.436   -0.002
 AX5           CAI    C    CH2       0.000     -6.395   -0.345    0.003
 AX5           HAI    H    H         0.000     -6.374    0.290   -0.885
 AX5           HAIA   H    H         0.000     -6.374    0.281    0.897
 AX5           CAN    C    CR6       0.000     -7.652   -1.177   -0.002
 AX5           CAF    C    CR16      0.000     -8.229   -1.563    1.193
 AX5           HAF    H    H         0.000     -7.777   -1.269    2.133
 AX5           CAG    C    CR16      0.000     -8.229   -1.552   -1.200
 AX5           HAG    H    H         0.000     -7.777   -1.249   -2.137
 AX5           CAE    C    CR16      0.000     -9.382   -2.313   -1.205
 AX5           HAE    H    H         0.000     -9.835   -2.606   -2.144
 AX5           CAC    C    CR16      0.000     -9.959   -2.700   -0.010
 AX5           HAC    H    H         0.000    -10.862   -3.297   -0.012
 AX5           CAD    C    CR16      0.000     -9.382   -2.326    1.189
 AX5           HAD    H    H         0.000     -9.833   -2.629    2.125
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
 AX5      NAA    n/a    C6     START
 AX5      HNAC   NAA    .      .
 AX5      HNAD   NAA    .      .
 AX5      C6     NAA    N1     .
 AX5      C5     C6     H5     .
 AX5      H5     C5     .      .
 AX5      N1     C6     C2     .
 AX5      C2     N1     N3     .
 AX5      NAB    C2     HNAB   .
 AX5      HNAA   NAB    .      .
 AX5      HNAB   NAB    .      .
 AX5      N3     C2     C4     .
 AX5      C4     N3     SAL    .
 AX5      SAL    C4     CAI    .
 AX5      CAI    SAL    CAN    .
 AX5      HAI    CAI    .      .
 AX5      HAIA   CAI    .      .
 AX5      CAN    CAI    CAG    .
 AX5      CAF    CAN    HAF    .
 AX5      HAF    CAF    .      .
 AX5      CAG    CAN    CAE    .
 AX5      HAG    CAG    .      .
 AX5      CAE    CAG    CAC    .
 AX5      HAE    CAE    .      .
 AX5      CAC    CAE    CAD    .
 AX5      HAC    CAC    .      .
 AX5      CAD    CAC    HAD    .
 AX5      HAD    CAD    .      END
 AX5      C4     C5     .    ADD
 AX5      CAF    CAD    .    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
 AX5      C4     C5        double      1.390    0.020
 AX5      C4     N3        single      1.350    0.020
 AX5      SAL    C4        single      1.695    0.020
 AX5      C5     C6        single      1.390    0.020
 AX5      N1     C6        double      1.350    0.020
 AX5      C6     NAA       single      1.355    0.020
 AX5      C2     N1        single      1.350    0.020
 AX5      N3     C2        double      1.350    0.020
 AX5      CAF    CAD       double      1.390    0.020
 AX5      CAF    CAN       single      1.390    0.020
 AX5      CAD    CAC       single      1.390    0.020
 AX5      CAC    CAE       double      1.390    0.020
 AX5      CAE    CAG       single      1.390    0.020
 AX5      CAG    CAN       double      1.390    0.020
 AX5      CAN    CAI       single      1.511    0.020
 AX5      CAI    SAL       single      1.762    0.020
 AX5      NAB    C2        single      1.355    0.020
 AX5      H5     C5        single      1.083    0.020
 AX5      HAF    CAF       single      1.083    0.020
 AX5      HAD    CAD       single      1.083    0.020
 AX5      HAC    CAC       single      1.083    0.020
 AX5      HAE    CAE       single      1.083    0.020
 AX5      HAG    CAG       single      1.083    0.020
 AX5      HAI    CAI       single      1.092    0.020
 AX5      HAIA   CAI       single      1.092    0.020
 AX5      HNAB   NAB       single      1.010    0.020
 AX5      HNAA   NAB       single      1.010    0.020
 AX5      HNAC   NAA       single      1.010    0.020
 AX5      HNAD   NAA       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
 AX5      HNAC   NAA    HNAD    120.000    3.000
 AX5      HNAC   NAA    C6      120.000    3.000
 AX5      HNAD   NAA    C6      120.000    3.000
 AX5      NAA    C6     C5      120.000    3.000
 AX5      NAA    C6     N1      120.000    3.000
 AX5      C5     C6     N1      120.000    3.000
 AX5      C6     C5     H5      120.000    3.000
 AX5      C6     C5     C4      120.000    3.000
 AX5      H5     C5     C4      120.000    3.000
 AX5      C6     N1     C2      120.000    3.000
 AX5      N1     C2     NAB     120.000    3.000
 AX5      N1     C2     N3      120.000    3.000
 AX5      NAB    C2     N3      120.000    3.000
 AX5      C2     NAB    HNAA    120.000    3.000
 AX5      C2     NAB    HNAB    120.000    3.000
 AX5      HNAA   NAB    HNAB    120.000    3.000
 AX5      C2     N3     C4      120.000    3.000
 AX5      N3     C4     SAL     120.000    3.000
 AX5      N3     C4     C5      120.000    3.000
 AX5      SAL    C4     C5      120.000    3.000
 AX5      C4     SAL    CAI     100.024    3.000
 AX5      SAL    CAI    HAI     109.500    3.000
 AX5      SAL    CAI    HAIA    109.500    3.000
 AX5      SAL    CAI    CAN     109.500    3.000
 AX5      HAI    CAI    HAIA    107.900    3.000
 AX5      HAI    CAI    CAN     109.470    3.000
 AX5      HAIA   CAI    CAN     109.470    3.000
 AX5      CAI    CAN    CAF     120.000    3.000
 AX5      CAI    CAN    CAG     120.000    3.000
 AX5      CAF    CAN    CAG     120.000    3.000
 AX5      CAN    CAF    HAF     120.000    3.000
 AX5      CAN    CAF    CAD     120.000    3.000
 AX5      HAF    CAF    CAD     120.000    3.000
 AX5      CAN    CAG    HAG     120.000    3.000
 AX5      CAN    CAG    CAE     120.000    3.000
 AX5      HAG    CAG    CAE     120.000    3.000
 AX5      CAG    CAE    HAE     120.000    3.000
 AX5      CAG    CAE    CAC     120.000    3.000
 AX5      HAE    CAE    CAC     120.000    3.000
 AX5      CAE    CAC    HAC     120.000    3.000
 AX5      CAE    CAC    CAD     120.000    3.000
 AX5      HAC    CAC    CAD     120.000    3.000
 AX5      CAC    CAD    HAD     120.000    3.000
 AX5      CAC    CAD    CAF     120.000    3.000
 AX5      HAD    CAD    CAF     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
 AX5      CONST_1  HNAD   NAA    C6     N1        -0.090    0.000   0
 AX5      CONST_2  NAA    C6     C5     C4       180.000    0.000   0
 AX5      CONST_3  NAA    C6     N1     C2       180.000    0.000   0
 AX5      CONST_4  C6     N1     C2     N3         0.000    0.000   0
 AX5      CONST_5  N1     C2     NAB    HNAB       0.016    0.000   0
 AX5      CONST_6  N1     C2     N3     C4         0.000    0.000   0
 AX5      CONST_7  C2     N3     C4     SAL      180.000    0.000   0
 AX5      CONST_8  N3     C4     C5     C6         0.000    0.000   0
 AX5      var_1    N3     C4     SAL    CAI       -0.242   20.000   1
 AX5      var_2    C4     SAL    CAI    CAN      179.978   20.000   1
 AX5      var_3    SAL    CAI    CAN    CAG      -90.048   20.000   2
 AX5      CONST_9  CAI    CAN    CAF    CAD      180.000    0.000   0
 AX5      CONST_10 CAN    CAF    CAD    CAC        0.000    0.000   0
 AX5      CONST_11 CAI    CAN    CAG    CAE      180.000    0.000   0
 AX5      CONST_12 CAN    CAG    CAE    CAC        0.000    0.000   0
 AX5      CONST_13 CAG    CAE    CAC    CAD        0.000    0.000   0
 AX5      CONST_14 CAE    CAC    CAD    CAF        0.000    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
 AX5      plan-1    C4        0.020
 AX5      plan-1    C5        0.020
 AX5      plan-1    N3        0.020
 AX5      plan-1    SAL       0.020
 AX5      plan-1    C6        0.020
 AX5      plan-1    N1        0.020
 AX5      plan-1    C2        0.020
 AX5      plan-1    H5        0.020
 AX5      plan-1    NAA       0.020
 AX5      plan-1    NAB       0.020
 AX5      plan-1    HNAC      0.020
 AX5      plan-1    HNAD      0.020
 AX5      plan-1    HNAA      0.020
 AX5      plan-1    HNAB      0.020
 AX5      plan-2    CAF       0.020
 AX5      plan-2    CAD       0.020
 AX5      plan-2    CAN       0.020
 AX5      plan-2    HAF       0.020
 AX5      plan-2    CAC       0.020
 AX5      plan-2    CAE       0.020
 AX5      plan-2    CAG       0.020
 AX5      plan-2    HAD       0.020
 AX5      plan-2    HAC       0.020
 AX5      plan-2    HAE       0.020
 AX5      plan-2    HAG       0.020
 AX5      plan-2    CAI       0.020
 AX5      plan-3    NAB       0.020
 AX5      plan-3    C2        0.020
 AX5      plan-3    HNAB      0.020
 AX5      plan-3    HNAA      0.020
 AX5      plan-4    NAA       0.020
 AX5      plan-4    C6        0.020
 AX5      plan-4    HNAC      0.020
 AX5      plan-4    HNAD      0.020
# ------------------------------------------------------
