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
AX3      AX3 'N~2~-cyclopropyl-1,3,5-triazine-2,4,' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX3
#
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
 AX3           NAB    N    NH2       0.000      0.000    0.000    0.000
 AX3           HNAC   H    H         0.000      0.206    0.994    0.006
 AX3           HNAD   H    H         0.000      0.768   -0.663    0.007
 AX3           CAJ    C    CR6       0.000     -1.307   -0.443   -0.017
 AX3           NAG    N    NRD6      0.000     -2.305    0.434   -0.025
 AX3           NAE    N    NRD6      0.000     -1.567   -1.747   -0.025
 AX3           CAI    C    CR6       0.000     -2.826   -2.174   -0.035
 AX3           NAA    N    NH2       0.000     -3.096   -3.527   -0.037
 AX3           HNAB   H    H         0.000     -2.339   -4.203   -0.031
 AX3           HNAA   H    H         0.000     -4.055   -3.861   -0.045
 AX3           NAF    N    NRD6      0.000     -3.824   -1.296   -0.044
 AX3           CAK    C    CR6       0.000     -3.565    0.007   -0.042
 AX3           NAH    N    NH1       0.000     -4.602    0.918   -0.050
 AX3           HNAH   H    H         0.000     -4.405    1.908   -0.044
 AX3           CAL    C    CH1       0.000     -5.990    0.447   -0.068
 AX3           HAL    H    H         0.000     -6.144   -0.628   -0.233
 AX3           CAD    C    CH2       0.000     -6.985    1.148    0.859
 AX3           HADA   H    H         0.000     -6.806    2.095    1.372
 AX3           HAD    H    H         0.000     -7.932    0.724    1.201
 AX3           CAC    C    CH2       0.000     -7.046    1.387   -0.650
 AX3           HACA   H    H         0.000     -8.022    1.078   -1.030
 AX3           HAC    H    H         0.000     -6.897    2.449   -0.858
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
 AX3      NAB    n/a    CAJ    START
 AX3      HNAC   NAB    .      .
 AX3      HNAD   NAB    .      .
 AX3      CAJ    NAB    NAE    .
 AX3      NAG    CAJ    .      .
 AX3      NAE    CAJ    CAI    .
 AX3      CAI    NAE    NAF    .
 AX3      NAA    CAI    HNAA   .
 AX3      HNAB   NAA    .      .
 AX3      HNAA   NAA    .      .
 AX3      NAF    CAI    CAK    .
 AX3      CAK    NAF    NAH    .
 AX3      NAH    CAK    CAL    .
 AX3      HNAH   NAH    .      .
 AX3      CAL    NAH    CAC    .
 AX3      HAL    CAL    .      .
 AX3      CAD    CAL    HAD    .
 AX3      HADA   CAD    .      .
 AX3      HAD    CAD    .      .
 AX3      CAC    CAL    HAC    .
 AX3      HACA   CAC    .      .
 AX3      HAC    CAC    .      END
 AX3      CAC    CAD    .    ADD
 AX3      CAK    NAG    .    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
 AX3      CAC    CAD       single      1.524    0.020
 AX3      CAC    CAL       single      1.524    0.020
 AX3      CAD    CAL       single      1.524    0.020
 AX3      CAL    NAH       single      1.450    0.020
 AX3      NAH    CAK       single      1.350    0.020
 AX3      CAK    NAG       double      1.350    0.020
 AX3      CAK    NAF       single      1.350    0.020
 AX3      NAG    CAJ       single      1.350    0.020
 AX3      NAF    CAI       double      1.350    0.020
 AX3      NAA    CAI       single      1.355    0.020
 AX3      CAI    NAE       single      1.350    0.020
 AX3      NAE    CAJ       double      1.350    0.020
 AX3      CAJ    NAB       single      1.355    0.020
 AX3      HAC    CAC       single      1.092    0.020
 AX3      HACA   CAC       single      1.092    0.020
 AX3      HAD    CAD       single      1.092    0.020
 AX3      HADA   CAD       single      1.092    0.020
 AX3      HAL    CAL       single      1.099    0.020
 AX3      HNAH   NAH       single      1.010    0.020
 AX3      HNAA   NAA       single      1.010    0.020
 AX3      HNAB   NAA       single      1.010    0.020
 AX3      HNAC   NAB       single      1.010    0.020
 AX3      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
 AX3      HNAC   NAB    HNAD    120.000    3.000
 AX3      HNAC   NAB    CAJ     120.000    3.000
 AX3      HNAD   NAB    CAJ     120.000    3.000
 AX3      NAB    CAJ    NAG     120.000    3.000
 AX3      NAB    CAJ    NAE     120.000    3.000
 AX3      NAG    CAJ    NAE     120.000    3.000
 AX3      CAJ    NAG    CAK     120.000    3.000
 AX3      CAJ    NAE    CAI     120.000    3.000
 AX3      NAE    CAI    NAA     120.000    3.000
 AX3      NAE    CAI    NAF     120.000    3.000
 AX3      NAA    CAI    NAF     120.000    3.000
 AX3      CAI    NAA    HNAB    120.000    3.000
 AX3      CAI    NAA    HNAA    120.000    3.000
 AX3      HNAB   NAA    HNAA    120.000    3.000
 AX3      CAI    NAF    CAK     120.000    3.000
 AX3      NAF    CAK    NAH     120.000    3.000
 AX3      NAF    CAK    NAG     120.000    3.000
 AX3      NAH    CAK    NAG     120.000    3.000
 AX3      CAK    NAH    HNAH    120.000    3.000
 AX3      CAK    NAH    CAL     120.000    3.000
 AX3      HNAH   NAH    CAL     118.500    3.000
 AX3      NAH    CAL    HAL     108.550    3.000
 AX3      NAH    CAL    CAD     110.000    3.000
 AX3      NAH    CAL    CAC     110.000    3.000
 AX3      HAL    CAL    CAD     108.340    3.000
 AX3      HAL    CAL    CAC     108.340    3.000
 AX3      CAD    CAL    CAC      60.000    3.000
 AX3      CAL    CAD    HADA    109.470    3.000
 AX3      CAL    CAD    HAD     109.470    3.000
 AX3      CAL    CAD    CAC      60.000    3.000
 AX3      HADA   CAD    HAD     107.900    3.000
 AX3      HADA   CAD    CAC     109.470    3.000
 AX3      HAD    CAD    CAC     109.470    3.000
 AX3      CAL    CAC    HACA    109.470    3.000
 AX3      CAL    CAC    HAC     109.470    3.000
 AX3      CAL    CAC    CAD      60.000    3.000
 AX3      HACA   CAC    HAC     107.900    3.000
 AX3      HACA   CAC    CAD     109.470    3.000
 AX3      HAC    CAC    CAD     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
 AX3      CONST_1  HNAD   NAB    CAJ    NAE       -0.046    0.000   0
 AX3      CONST_2  NAB    CAJ    NAG    CAK      180.000    0.000   0
 AX3      CONST_3  NAB    CAJ    NAE    CAI      180.000    0.000   0
 AX3      CONST_4  CAJ    NAE    CAI    NAF        0.000    0.000   0
 AX3      CONST_5  NAE    CAI    NAA    HNAA    -179.972    0.000   0
 AX3      CONST_6  NAE    CAI    NAF    CAK        0.000    0.000   0
 AX3      CONST_7  CAI    NAF    CAK    NAH      180.000    0.000   0
 AX3      CONST_8  NAF    CAK    NAG    CAJ        0.000    0.000   0
 AX3      var_1    NAF    CAK    NAH    CAL       -0.304   20.000   1
 AX3      var_2    CAK    NAH    CAL    CAC     -154.986   20.000   3
 AX3      var_3    NAH    CAL    CAD    CAC      107.487   20.000   3
 AX3      var_4    NAH    CAL    CAC    CAD     -107.471   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
 AX3      chir_01  CAL    CAC    CAD    NAH       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
 AX3      plan-1    NAH       0.020
 AX3      plan-1    CAL       0.020
 AX3      plan-1    CAK       0.020
 AX3      plan-1    HNAH      0.020
 AX3      plan-2    CAK       0.020
 AX3      plan-2    NAH       0.020
 AX3      plan-2    NAG       0.020
 AX3      plan-2    NAF       0.020
 AX3      plan-2    CAI       0.020
 AX3      plan-2    NAE       0.020
 AX3      plan-2    CAJ       0.020
 AX3      plan-2    NAA       0.020
 AX3      plan-2    NAB       0.020
 AX3      plan-2    HNAH      0.020
 AX3      plan-2    HNAB      0.020
 AX3      plan-2    HNAA      0.020
 AX3      plan-2    HNAC      0.020
 AX3      plan-2    HNAD      0.020
 AX3      plan-3    NAA       0.020
 AX3      plan-3    CAI       0.020
 AX3      plan-3    HNAA      0.020
 AX3      plan-3    HNAB      0.020
 AX3      plan-4    NAB       0.020
 AX3      plan-4    CAJ       0.020
 AX3      plan-4    HNAC      0.020
 AX3      plan-4    HNAD      0.020
# ------------------------------------------------------
