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
ATV      ATV '2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[' non-polymer        30  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATV
#
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
 ATV           OAB    O    O         0.000      0.000    0.000    0.000
 ATV           CAM    C    CR6       0.000     -1.179    0.298   -0.027
 ATV           NAS    N    NR6       0.000     -1.543    1.593    0.021
 ATV           CAJ    C    CH2       0.000     -0.499    2.616    0.105
 ATV           HAJ    H    H         0.000     -0.846    3.531   -0.380
 ATV           HAJA   H    H         0.000      0.402    2.259   -0.399
 ATV           CAR    C    CH1       0.000     -0.183    2.905    1.574
 ATV           HAR    H    H         0.000     -0.994    2.742    2.297
 ATV           OAK    O    O2        0.000      1.148    2.653    2.030
 ATV           CAI    C    CH2       0.000      0.803    4.032    1.883
 ATV           HAIA   H    H         0.000      0.900    4.537    2.847
 ATV           HAI    H    H         0.000      1.472    4.501    1.159
 ATV           CAL    C    CR6       0.000     -2.832    1.982   -0.003
 ATV           OAA    O    O         0.000     -3.107    3.165    0.044
 ATV           CAP    C    CR66      0.000     -2.198   -0.758   -0.114
 ATV           CAH    C    CR16      0.000     -1.868   -2.105   -0.168
 ATV           HAH    H    H         0.000     -0.828   -2.407   -0.146
 ATV           CAD    C    CR16      0.000     -2.868   -3.067   -0.250
 ATV           HAD    H    H         0.000     -2.593   -4.113   -0.293
 ATV           CAQ    C    CR66      0.000     -3.561   -0.385   -0.142
 ATV           CAN    C    CR66      0.000     -4.567   -1.370   -0.224
 ATV           CAF    C    CR16      0.000     -4.189   -2.723   -0.278
 ATV           HAF    H    H         0.000     -4.947   -3.494   -0.342
 ATV           CAE    C    CR16      0.000     -5.913   -0.967   -0.251
 ATV           HAE    H    H         0.000     -6.699   -1.710   -0.314
 ATV           CAO    C    CR66      0.000     -3.908    0.984   -0.088
 ATV           CAG    C    CR16      0.000     -5.249    1.341   -0.116
 ATV           HAG    H    H         0.000     -5.530    2.386   -0.075
 ATV           CAC    C    CR16      0.000     -6.231    0.360   -0.197
 ATV           HAC    H    H         0.000     -7.272    0.656   -0.218
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
 ATV      OAB    n/a    CAM    START
 ATV      CAM    OAB    CAP    .
 ATV      NAS    CAM    CAL    .
 ATV      CAJ    NAS    CAR    .
 ATV      HAJ    CAJ    .      .
 ATV      HAJA   CAJ    .      .
 ATV      CAR    CAJ    CAI    .
 ATV      HAR    CAR    .      .
 ATV      OAK    CAR    .      .
 ATV      CAI    CAR    HAI    .
 ATV      HAIA   CAI    .      .
 ATV      HAI    CAI    .      .
 ATV      CAL    NAS    OAA    .
 ATV      OAA    CAL    .      .
 ATV      CAP    CAM    CAQ    .
 ATV      CAH    CAP    CAD    .
 ATV      HAH    CAH    .      .
 ATV      CAD    CAH    HAD    .
 ATV      HAD    CAD    .      .
 ATV      CAQ    CAP    CAO    .
 ATV      CAN    CAQ    CAE    .
 ATV      CAF    CAN    HAF    .
 ATV      HAF    CAF    .      .
 ATV      CAE    CAN    HAE    .
 ATV      HAE    CAE    .      .
 ATV      CAO    CAQ    CAG    .
 ATV      CAG    CAO    CAC    .
 ATV      HAG    CAG    .      .
 ATV      CAC    CAG    HAC    .
 ATV      HAC    CAC    .      END
 ATV      CAC    CAE    .    ADD
 ATV      CAD    CAF    .    ADD
 ATV      CAI    OAK    .    ADD
 ATV      CAL    CAO    .    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
 ATV      OAA    CAL       double      1.250    0.020
 ATV      CAM    OAB       double      1.250    0.020
 ATV      CAC    CAE       double      1.390    0.020
 ATV      CAC    CAG       single      1.390    0.020
 ATV      CAD    CAF       double      1.390    0.020
 ATV      CAD    CAH       single      1.390    0.020
 ATV      CAE    CAN       single      1.390    0.020
 ATV      CAF    CAN       single      1.390    0.020
 ATV      CAG    CAO       double      1.390    0.020
 ATV      CAH    CAP       double      1.390    0.020
 ATV      CAI    OAK       single      1.426    0.020
 ATV      CAI    CAR       single      1.524    0.020
 ATV      CAR    CAJ       single      1.524    0.020
 ATV      CAJ    NAS       single      1.465    0.020
 ATV      OAK    CAR       single      1.426    0.020
 ATV      CAL    CAO       single      1.490    0.020
 ATV      CAL    NAS       single      1.410    0.020
 ATV      CAP    CAM       single      1.490    0.020
 ATV      NAS    CAM       single      1.410    0.020
 ATV      CAN    CAQ       double      1.490    0.020
 ATV      CAO    CAQ       single      1.490    0.020
 ATV      CAQ    CAP       single      1.490    0.020
 ATV      HAC    CAC       single      1.083    0.020
 ATV      HAD    CAD       single      1.083    0.020
 ATV      HAE    CAE       single      1.083    0.020
 ATV      HAF    CAF       single      1.083    0.020
 ATV      HAG    CAG       single      1.083    0.020
 ATV      HAH    CAH       single      1.083    0.020
 ATV      HAI    CAI       single      1.092    0.020
 ATV      HAIA   CAI       single      1.092    0.020
 ATV      HAJ    CAJ       single      1.092    0.020
 ATV      HAJA   CAJ       single      1.092    0.020
 ATV      HAR    CAR       single      1.099    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
 ATV      OAB    CAM    NAS     120.000    3.000
 ATV      OAB    CAM    CAP     120.000    3.000
 ATV      NAS    CAM    CAP     120.000    3.000
 ATV      CAM    NAS    CAJ     120.000    3.000
 ATV      CAM    NAS    CAL     120.000    3.000
 ATV      CAJ    NAS    CAL     120.000    3.000
 ATV      NAS    CAJ    HAJ     109.470    3.000
 ATV      NAS    CAJ    HAJA    109.470    3.000
 ATV      NAS    CAJ    CAR     109.470    3.000
 ATV      HAJ    CAJ    HAJA    107.900    3.000
 ATV      HAJ    CAJ    CAR     109.470    3.000
 ATV      HAJA   CAJ    CAR     109.470    3.000
 ATV      CAJ    CAR    HAR     108.340    3.000
 ATV      CAJ    CAR    OAK     109.470    3.000
 ATV      CAJ    CAR    CAI     109.470    3.000
 ATV      HAR    CAR    OAK     109.470    3.000
 ATV      HAR    CAR    CAI     108.340    3.000
 ATV      OAK    CAR    CAI      57.699    3.000
 ATV      CAR    OAK    CAI      64.601    3.000
 ATV      CAR    CAI    HAIA    109.470    3.000
 ATV      CAR    CAI    HAI     109.470    3.000
 ATV      CAR    CAI    OAK      57.699    3.000
 ATV      HAIA   CAI    HAI     107.900    3.000
 ATV      HAIA   CAI    OAK     109.470    3.000
 ATV      HAI    CAI    OAK     109.470    3.000
 ATV      NAS    CAL    OAA     120.000    3.000
 ATV      NAS    CAL    CAO     120.000    3.000
 ATV      OAA    CAL    CAO     120.000    3.000
 ATV      CAM    CAP    CAH     120.000    3.000
 ATV      CAM    CAP    CAQ     120.000    3.000
 ATV      CAH    CAP    CAQ     120.000    3.000
 ATV      CAP    CAH    HAH     120.000    3.000
 ATV      CAP    CAH    CAD     120.000    3.000
 ATV      HAH    CAH    CAD     120.000    3.000
 ATV      CAH    CAD    HAD     120.000    3.000
 ATV      CAH    CAD    CAF     120.000    3.000
 ATV      HAD    CAD    CAF     120.000    3.000
 ATV      CAP    CAQ    CAN     120.000    3.000
 ATV      CAP    CAQ    CAO     120.000    3.000
 ATV      CAN    CAQ    CAO     120.000    3.000
 ATV      CAQ    CAN    CAF     120.000    3.000
 ATV      CAQ    CAN    CAE     120.000    3.000
 ATV      CAF    CAN    CAE     120.000    3.000
 ATV      CAN    CAF    HAF     120.000    3.000
 ATV      CAN    CAF    CAD     120.000    3.000
 ATV      HAF    CAF    CAD     120.000    3.000
 ATV      CAN    CAE    HAE     120.000    3.000
 ATV      CAN    CAE    CAC     120.000    3.000
 ATV      HAE    CAE    CAC     120.000    3.000
 ATV      CAQ    CAO    CAG     120.000    3.000
 ATV      CAQ    CAO    CAL     120.000    3.000
 ATV      CAG    CAO    CAL     120.000    3.000
 ATV      CAO    CAG    HAG     120.000    3.000
 ATV      CAO    CAG    CAC     120.000    3.000
 ATV      HAG    CAG    CAC     120.000    3.000
 ATV      CAG    CAC    HAC     120.000    3.000
 ATV      CAG    CAC    CAE     120.000    3.000
 ATV      HAC    CAC    CAE     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
 ATV      CONST_1  OAB    CAM    NAS    CAL      180.000    0.000   0
 ATV      var_1    CAM    NAS    CAJ    CAR      -89.885   20.000   1
 ATV      var_2    NAS    CAJ    CAR    CAI     -175.005   20.000   3
 ATV      var_3    CAJ    CAR    OAK    CAI      106.875   20.000   1
 ATV      var_4    CAJ    CAR    CAI    OAK     -106.817   20.000   3
 ATV      CONST_2  CAM    NAS    CAL    OAA      180.000    0.000   0
 ATV      CONST_3  NAS    CAL    CAO    CAQ        0.000    0.000   0
 ATV      CONST_4  OAB    CAM    CAP    CAQ      180.000    0.000   0
 ATV      CONST_5  CAM    CAP    CAH    CAD      180.000    0.000   0
 ATV      CONST_6  CAP    CAH    CAD    CAF        0.000    0.000   0
 ATV      CONST_7  CAH    CAD    CAF    CAN        0.000    0.000   0
 ATV      CONST_8  CAM    CAP    CAQ    CAO        0.000    0.000   0
 ATV      CONST_9  CAP    CAQ    CAN    CAE      180.000    0.000   0
 ATV      CONST_10 CAQ    CAN    CAF    CAD        0.000    0.000   0
 ATV      CONST_11 CAQ    CAN    CAE    CAC        0.000    0.000   0
 ATV      CONST_12 CAP    CAQ    CAO    CAG      180.000    0.000   0
 ATV      CONST_13 CAQ    CAO    CAG    CAC        0.000    0.000   0
 ATV      CONST_14 CAO    CAG    CAC    CAE        0.000    0.000   0
 ATV      CONST_15 CAG    CAC    CAE    CAN        0.000    0.000   0
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
 ATV      chir_01  CAR    CAI    CAJ    OAK       negativ
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
 ATV      plan-1    CAC       0.020
 ATV      plan-1    CAE       0.020
 ATV      plan-1    CAG       0.020
 ATV      plan-1    HAC       0.020
 ATV      plan-1    CAN       0.020
 ATV      plan-1    HAE       0.020
 ATV      plan-1    CAO       0.020
 ATV      plan-1    HAG       0.020
 ATV      plan-1    CAF       0.020
 ATV      plan-1    CAQ       0.020
 ATV      plan-1    CAL       0.020
 ATV      plan-1    CAP       0.020
 ATV      plan-1    CAD       0.020
 ATV      plan-1    CAH       0.020
 ATV      plan-1    CAM       0.020
 ATV      plan-1    NAS       0.020
 ATV      plan-1    HAD       0.020
 ATV      plan-1    HAF       0.020
 ATV      plan-1    HAH       0.020
 ATV      plan-1    OAA       0.020
 ATV      plan-1    OAB       0.020
 ATV      plan-1    CAJ       0.020
# ------------------------------------------------------
