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
AX4      AX4 '6-[(4-methylphenyl)sulfanyl]pyrimidi' non-polymer        28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX4
#
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
 AX4           NAB    N    NH2       0.000      0.000    0.000    0.000
 AX4           HNAB   H    H         0.000      0.393   -0.936    0.037
 AX4           HNAD   H    H         0.000      0.631    0.796   -0.011
 AX4           C6     C    CR6       0.000     -1.373    0.188   -0.035
 AX4           C5     C    CR16      0.000     -2.235   -0.905   -0.021
 AX4           H5     H    H         0.000     -1.848   -1.915    0.018
 AX4           N1     N    NRD6      0.000     -1.885    1.416   -0.082
 AX4           C2     C    CR6       0.000     -3.196    1.603   -0.114
 AX4           NAC    N    NH2       0.000     -3.690    2.895   -0.162
 AX4           HNAA   H    H         0.000     -4.691    3.064   -0.188
 AX4           HNAC   H    H         0.000     -3.058    3.689   -0.172
 AX4           N3     N    NRD6      0.000     -4.045    0.588   -0.103
 AX4           C4     C    CR6       0.000     -3.605   -0.669   -0.057
 AX4           SAK    S    S2        0.000     -4.744   -2.013   -0.049
 AX4           CAO    C    CR6       0.000     -6.307   -1.209    0.078
 AX4           CAF    C    CR16      0.000     -7.035   -0.916   -1.068
 AX4           HAF    H    H         0.000     -6.643   -1.181   -2.042
 AX4           CAG    C    CR16      0.000     -6.814   -0.866    1.326
 AX4           HAG    H    H         0.000     -6.249   -1.093    2.222
 AX4           CAE    C    CR16      0.000     -8.038   -0.236    1.422
 AX4           HAE    H    H         0.000     -8.434    0.031    2.394
 AX4           CAL    C    CR6       0.000     -8.761    0.055    0.279
 AX4           CAA    C    CH3       0.000    -10.097    0.743    0.387
 AX4           HAAB   H    H         0.000    -10.104    1.366    1.243
 AX4           HAAA   H    H         0.000    -10.263    1.330   -0.478
 AX4           HAA    H    H         0.000    -10.862    0.016    0.474
 AX4           CAD    C    CR16      0.000     -8.259   -0.286   -0.965
 AX4           HAD    H    H         0.000     -8.827   -0.058   -1.858
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
 AX4      NAB    n/a    C6     START
 AX4      HNAB   NAB    .      .
 AX4      HNAD   NAB    .      .
 AX4      C6     NAB    N1     .
 AX4      C5     C6     H5     .
 AX4      H5     C5     .      .
 AX4      N1     C6     C2     .
 AX4      C2     N1     N3     .
 AX4      NAC    C2     HNAC   .
 AX4      HNAA   NAC    .      .
 AX4      HNAC   NAC    .      .
 AX4      N3     C2     C4     .
 AX4      C4     N3     SAK    .
 AX4      SAK    C4     CAO    .
 AX4      CAO    SAK    CAG    .
 AX4      CAF    CAO    HAF    .
 AX4      HAF    CAF    .      .
 AX4      CAG    CAO    CAE    .
 AX4      HAG    CAG    .      .
 AX4      CAE    CAG    CAL    .
 AX4      HAE    CAE    .      .
 AX4      CAL    CAE    CAD    .
 AX4      CAA    CAL    HAA    .
 AX4      HAAB   CAA    .      .
 AX4      HAAA   CAA    .      .
 AX4      HAA    CAA    .      .
 AX4      CAD    CAL    HAD    .
 AX4      HAD    CAD    .      END
 AX4      C4     C5     .    ADD
 AX4      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
 AX4      C4     C5        double      1.390    0.020
 AX4      C4     N3        single      1.350    0.020
 AX4      SAK    C4        single      1.695    0.020
 AX4      C5     C6        single      1.390    0.020
 AX4      N1     C6        double      1.350    0.020
 AX4      C6     NAB       single      1.355    0.020
 AX4      C2     N1        single      1.350    0.020
 AX4      N3     C2        double      1.350    0.020
 AX4      CAF    CAD       double      1.390    0.020
 AX4      CAF    CAO       single      1.390    0.020
 AX4      CAD    CAL       single      1.390    0.020
 AX4      CAA    CAL       single      1.506    0.020
 AX4      CAL    CAE       double      1.390    0.020
 AX4      CAE    CAG       single      1.390    0.020
 AX4      CAG    CAO       double      1.390    0.020
 AX4      CAO    SAK       single      1.695    0.020
 AX4      NAC    C2        single      1.355    0.020
 AX4      H5     C5        single      1.083    0.020
 AX4      HAF    CAF       single      1.083    0.020
 AX4      HAD    CAD       single      1.083    0.020
 AX4      HAA    CAA       single      1.059    0.020
 AX4      HAAA   CAA       single      1.059    0.020
 AX4      HAAB   CAA       single      1.059    0.020
 AX4      HAE    CAE       single      1.083    0.020
 AX4      HAG    CAG       single      1.083    0.020
 AX4      HNAC   NAC       single      1.010    0.020
 AX4      HNAA   NAC       single      1.010    0.020
 AX4      HNAB   NAB       single      1.010    0.020
 AX4      HNAD   NAB       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
 AX4      HNAB   NAB    HNAD    120.000    3.000
 AX4      HNAB   NAB    C6      120.000    3.000
 AX4      HNAD   NAB    C6      120.000    3.000
 AX4      NAB    C6     C5      120.000    3.000
 AX4      NAB    C6     N1      120.000    3.000
 AX4      C5     C6     N1      120.000    3.000
 AX4      C6     C5     H5      120.000    3.000
 AX4      C6     C5     C4      120.000    3.000
 AX4      H5     C5     C4      120.000    3.000
 AX4      C6     N1     C2      120.000    3.000
 AX4      N1     C2     NAC     120.000    3.000
 AX4      N1     C2     N3      120.000    3.000
 AX4      NAC    C2     N3      120.000    3.000
 AX4      C2     NAC    HNAA    120.000    3.000
 AX4      C2     NAC    HNAC    120.000    3.000
 AX4      HNAA   NAC    HNAC    120.000    3.000
 AX4      C2     N3     C4      120.000    3.000
 AX4      N3     C4     SAK     120.000    3.000
 AX4      N3     C4     C5      120.000    3.000
 AX4      SAK    C4     C5      120.000    3.000
 AX4      C4     SAK    CAO     103.014    3.000
 AX4      SAK    CAO    CAF     120.000    3.000
 AX4      SAK    CAO    CAG     120.000    3.000
 AX4      CAF    CAO    CAG     120.000    3.000
 AX4      CAO    CAF    HAF     120.000    3.000
 AX4      CAO    CAF    CAD     120.000    3.000
 AX4      HAF    CAF    CAD     120.000    3.000
 AX4      CAO    CAG    HAG     120.000    3.000
 AX4      CAO    CAG    CAE     120.000    3.000
 AX4      HAG    CAG    CAE     120.000    3.000
 AX4      CAG    CAE    HAE     120.000    3.000
 AX4      CAG    CAE    CAL     120.000    3.000
 AX4      HAE    CAE    CAL     120.000    3.000
 AX4      CAE    CAL    CAA     120.000    3.000
 AX4      CAE    CAL    CAD     120.000    3.000
 AX4      CAA    CAL    CAD     120.000    3.000
 AX4      CAL    CAA    HAAB    109.470    3.000
 AX4      CAL    CAA    HAAA    109.470    3.000
 AX4      CAL    CAA    HAA     109.470    3.000
 AX4      HAAB   CAA    HAAA    109.470    3.000
 AX4      HAAB   CAA    HAA     109.470    3.000
 AX4      HAAA   CAA    HAA     109.470    3.000
 AX4      CAL    CAD    HAD     120.000    3.000
 AX4      CAL    CAD    CAF     120.000    3.000
 AX4      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
 AX4      CONST_1  HNAD   NAB    C6     N1        -0.055    0.000   0
 AX4      CONST_2  NAB    C6     C5     C4       180.000    0.000   0
 AX4      CONST_3  NAB    C6     N1     C2       180.000    0.000   0
 AX4      CONST_4  C6     N1     C2     N3         0.000    0.000   0
 AX4      CONST_5  N1     C2     NAC    HNAC      -0.014    0.000   0
 AX4      CONST_6  N1     C2     N3     C4         0.000    0.000   0
 AX4      CONST_7  C2     N3     C4     SAK      180.000    0.000   0
 AX4      CONST_8  N3     C4     C5     C6         0.000    0.000   0
 AX4      var_1    N3     C4     SAK    CAO       -6.327   20.000   1
 AX4      var_2    C4     SAK    CAO    CAG      -85.851   20.000   1
 AX4      CONST_9  SAK    CAO    CAF    CAD      180.000    0.000   0
 AX4      CONST_10 CAO    CAF    CAD    CAL        0.000    0.000   0
 AX4      CONST_11 SAK    CAO    CAG    CAE      180.000    0.000   0
 AX4      CONST_12 CAO    CAG    CAE    CAL        0.000    0.000   0
 AX4      CONST_13 CAG    CAE    CAL    CAD        0.000    0.000   0
 AX4      var_3    CAE    CAL    CAA    HAA      -89.991   20.000   1
 AX4      CONST_14 CAE    CAL    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
 AX4      plan-1    C4        0.020
 AX4      plan-1    C5        0.020
 AX4      plan-1    N3        0.020
 AX4      plan-1    SAK       0.020
 AX4      plan-1    C6        0.020
 AX4      plan-1    N1        0.020
 AX4      plan-1    C2        0.020
 AX4      plan-1    H5        0.020
 AX4      plan-1    NAB       0.020
 AX4      plan-1    NAC       0.020
 AX4      plan-1    HNAB      0.020
 AX4      plan-1    HNAD      0.020
 AX4      plan-1    HNAA      0.020
 AX4      plan-1    HNAC      0.020
 AX4      plan-2    CAF       0.020
 AX4      plan-2    CAD       0.020
 AX4      plan-2    CAO       0.020
 AX4      plan-2    HAF       0.020
 AX4      plan-2    CAL       0.020
 AX4      plan-2    CAE       0.020
 AX4      plan-2    CAG       0.020
 AX4      plan-2    HAD       0.020
 AX4      plan-2    CAA       0.020
 AX4      plan-2    HAE       0.020
 AX4      plan-2    HAG       0.020
 AX4      plan-2    SAK       0.020
 AX4      plan-3    NAC       0.020
 AX4      plan-3    C2        0.020
 AX4      plan-3    HNAC      0.020
 AX4      plan-3    HNAA      0.020
 AX4      plan-4    NAB       0.020
 AX4      plan-4    C6        0.020
 AX4      plan-4    HNAB      0.020
 AX4      plan-4    HNAD      0.020
# ------------------------------------------------------
