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
XAV      XAV '2-[4-(trifluoromethyl)phenyl]-7,8-di' non-polymer        32  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XAV
#
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
 XAV           FAD    F    F         0.000      0.000    0.000    0.000
 XAV           CAU    C    CT        0.000     -0.776    0.993    0.610
 XAV           FAB    F    F         0.000     -0.502    1.022    1.981
 XAV           FAC    F    F         0.000     -0.468    2.236    0.045
 XAV           CAQ    C    CR6       0.000     -2.237    0.691    0.395
 XAV           CAG    C    CR16      0.000     -3.150    1.727    0.321
 XAV           HAG    H    H         0.000     -2.814    2.752    0.416
 XAV           CAH    C    CR16      0.000     -2.659   -0.621    0.274
 XAV           HAH    H    H         0.000     -1.939   -1.428    0.333
 XAV           CAF    C    CR16      0.000     -3.995   -0.903    0.077
 XAV           HAF    H    H         0.000     -4.324   -1.930   -0.019
 XAV           CAP    C    CR6       0.000     -4.920    0.137    0.001
 XAV           CAE    C    CR16      0.000     -4.489    1.456    0.125
 XAV           HAE    H    H         0.000     -5.204    2.268    0.067
 XAV           C2     C    CR6       0.000     -6.358   -0.161   -0.209
 XAV           N3     N    NRD6      0.000     -6.749   -1.414   -0.324
 XAV           C4     C    CR6       0.000     -8.034   -1.747   -0.516
 XAV           CAJ    C    CH2       0.000     -8.293   -3.217   -0.672
 XAV           HAJ    H    H         0.000     -7.628   -3.742    0.017
 XAV           HAJA   H    H         0.000     -8.037   -3.487   -1.699
 XAV           CAI    C    CH2       0.000     -9.736   -3.609   -0.386
 XAV           HAI    H    H         0.000     -9.968   -3.450    0.669
 XAV           HAIA   H    H         0.000     -9.899   -4.659   -0.639
 XAV           SAN    S    S2        0.000    -10.813   -2.560   -1.411
 XAV           CAK    C    CH2       0.000    -10.446   -0.919   -0.730
 XAV           HAK    H    H         0.000    -10.931   -0.820    0.243
 XAV           HAKA   H    H         0.000    -10.835   -0.156   -1.408
 XAV           C5     C    CR6       0.000     -8.957   -0.741   -0.572
 XAV           C6     C    CR6       0.000     -8.510    0.588   -0.455
 XAV           N1     N    NRD6      0.000     -7.225    0.840   -0.278
 XAV           O6     O    OH1       0.000     -9.398    1.609   -0.524
 XAV           HO6    H    H         0.000     -9.491    1.891   -1.444
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
 XAV      FAD    n/a    CAU    START
 XAV      CAU    FAD    CAQ    .
 XAV      FAB    CAU    .      .
 XAV      FAC    CAU    .      .
 XAV      CAQ    CAU    CAH    .
 XAV      CAG    CAQ    HAG    .
 XAV      HAG    CAG    .      .
 XAV      CAH    CAQ    CAF    .
 XAV      HAH    CAH    .      .
 XAV      CAF    CAH    CAP    .
 XAV      HAF    CAF    .      .
 XAV      CAP    CAF    C2     .
 XAV      CAE    CAP    HAE    .
 XAV      HAE    CAE    .      .
 XAV      C2     CAP    N3     .
 XAV      N3     C2     C4     .
 XAV      C4     N3     CAJ    .
 XAV      CAJ    C4     CAI    .
 XAV      HAJ    CAJ    .      .
 XAV      HAJA   CAJ    .      .
 XAV      CAI    CAJ    SAN    .
 XAV      HAI    CAI    .      .
 XAV      HAIA   CAI    .      .
 XAV      SAN    CAI    CAK    .
 XAV      CAK    SAN    C5     .
 XAV      HAK    CAK    .      .
 XAV      HAKA   CAK    .      .
 XAV      C5     CAK    C6     .
 XAV      C6     C5     O6     .
 XAV      N1     C6     .      .
 XAV      O6     C6     HO6    .
 XAV      HO6    O6     .      END
 XAV      N1     C2     .    ADD
 XAV      C4     C5     .    ADD
 XAV      CAE    CAG    .    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
 XAV      N1     C2        single      1.350    0.020
 XAV      N1     C6        double      1.350    0.020
 XAV      N3     C2        double      1.350    0.020
 XAV      C2     CAP       single      1.487    0.020
 XAV      C4     N3        single      1.350    0.020
 XAV      C4     C5        double      1.487    0.020
 XAV      CAJ    C4        single      1.511    0.020
 XAV      C6     C5        single      1.487    0.020
 XAV      C5     CAK       single      1.511    0.020
 XAV      O6     C6        single      1.362    0.020
 XAV      FAB    CAU       single      1.320    0.020
 XAV      FAC    CAU       single      1.320    0.020
 XAV      CAU    FAD       single      1.320    0.020
 XAV      CAE    CAG       double      1.390    0.020
 XAV      CAE    CAP       single      1.390    0.020
 XAV      CAF    CAH       single      1.390    0.020
 XAV      CAP    CAF       double      1.390    0.020
 XAV      CAG    CAQ       single      1.390    0.020
 XAV      CAH    CAQ       double      1.390    0.020
 XAV      CAI    CAJ       single      1.524    0.020
 XAV      SAN    CAI       single      1.762    0.020
 XAV      CAK    SAN       single      1.762    0.020
 XAV      CAQ    CAU       single      1.500    0.020
 XAV      HO6    O6        single      0.967    0.020
 XAV      HAE    CAE       single      1.083    0.020
 XAV      HAF    CAF       single      1.083    0.020
 XAV      HAG    CAG       single      1.083    0.020
 XAV      HAH    CAH       single      1.083    0.020
 XAV      HAI    CAI       single      1.092    0.020
 XAV      HAIA   CAI       single      1.092    0.020
 XAV      HAJ    CAJ       single      1.092    0.020
 XAV      HAJA   CAJ       single      1.092    0.020
 XAV      HAK    CAK       single      1.092    0.020
 XAV      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
 XAV      FAD    CAU    FAB     109.470    3.000
 XAV      FAD    CAU    FAC     109.470    3.000
 XAV      FAD    CAU    CAQ     109.470    3.000
 XAV      FAB    CAU    FAC     109.470    3.000
 XAV      FAB    CAU    CAQ     109.470    3.000
 XAV      FAC    CAU    CAQ     109.470    3.000
 XAV      CAU    CAQ    CAG     120.000    3.000
 XAV      CAU    CAQ    CAH     120.000    3.000
 XAV      CAG    CAQ    CAH     120.000    3.000
 XAV      CAQ    CAG    HAG     120.000    3.000
 XAV      CAQ    CAG    CAE     120.000    3.000
 XAV      HAG    CAG    CAE     120.000    3.000
 XAV      CAQ    CAH    HAH     120.000    3.000
 XAV      CAQ    CAH    CAF     120.000    3.000
 XAV      HAH    CAH    CAF     120.000    3.000
 XAV      CAH    CAF    HAF     120.000    3.000
 XAV      CAH    CAF    CAP     120.000    3.000
 XAV      HAF    CAF    CAP     120.000    3.000
 XAV      CAF    CAP    CAE     120.000    3.000
 XAV      CAF    CAP    C2      120.000    3.000
 XAV      CAE    CAP    C2      120.000    3.000
 XAV      CAP    CAE    HAE     120.000    3.000
 XAV      CAP    CAE    CAG     120.000    3.000
 XAV      HAE    CAE    CAG     120.000    3.000
 XAV      CAP    C2     N3      120.000    3.000
 XAV      CAP    C2     N1      120.000    3.000
 XAV      N3     C2     N1      120.000    3.000
 XAV      C2     N3     C4      120.000    3.000
 XAV      N3     C4     CAJ     120.000    3.000
 XAV      N3     C4     C5      120.000    3.000
 XAV      CAJ    C4     C5      120.000    3.000
 XAV      C4     CAJ    HAJ     109.470    3.000
 XAV      C4     CAJ    HAJA    109.470    3.000
 XAV      C4     CAJ    CAI     109.470    3.000
 XAV      HAJ    CAJ    HAJA    107.900    3.000
 XAV      HAJ    CAJ    CAI     109.470    3.000
 XAV      HAJA   CAJ    CAI     109.470    3.000
 XAV      CAJ    CAI    HAI     109.470    3.000
 XAV      CAJ    CAI    HAIA    109.470    3.000
 XAV      CAJ    CAI    SAN     109.500    3.000
 XAV      HAI    CAI    HAIA    107.900    3.000
 XAV      HAI    CAI    SAN     109.500    3.000
 XAV      HAIA   CAI    SAN     109.500    3.000
 XAV      CAI    SAN    CAK     100.944    3.000
 XAV      SAN    CAK    HAK     109.500    3.000
 XAV      SAN    CAK    HAKA    109.500    3.000
 XAV      SAN    CAK    C5      109.500    3.000
 XAV      HAK    CAK    HAKA    107.900    3.000
 XAV      HAK    CAK    C5      109.470    3.000
 XAV      HAKA   CAK    C5      109.470    3.000
 XAV      CAK    C5     C6      120.000    3.000
 XAV      CAK    C5     C4      120.000    3.000
 XAV      C6     C5     C4      120.000    3.000
 XAV      C5     C6     N1      120.000    3.000
 XAV      C5     C6     O6      120.000    3.000
 XAV      N1     C6     O6      120.000    3.000
 XAV      C6     N1     C2      120.000    3.000
 XAV      C6     O6     HO6     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
 XAV      var_1    FAD    CAU    CAQ    CAH       30.005   20.000   1
 XAV      CONST_1  CAU    CAQ    CAG    CAE      180.000    0.000   0
 XAV      CONST_2  CAU    CAQ    CAH    CAF      180.000    0.000   0
 XAV      CONST_3  CAQ    CAH    CAF    CAP        0.000    0.000   0
 XAV      CONST_4  CAH    CAF    CAP    C2       180.000    0.000   0
 XAV      CONST_5  CAF    CAP    CAE    CAG        0.000    0.000   0
 XAV      CONST_6  CAP    CAE    CAG    CAQ        0.000    0.000   0
 XAV      CONST_7  CAF    CAP    C2     N3         0.000    0.000   0
 XAV      CONST_8  CAP    C2     N3     C4       180.000    0.000   0
 XAV      CONST_9  C2     N3     C4     CAJ      180.000    0.000   0
 XAV      CONST_10 N3     C4     C5     CAK      180.000    0.000   0
 XAV      var_2    N3     C4     CAJ    CAI      150.000   20.000   2
 XAV      var_3    C4     CAJ    CAI    SAN       60.000   20.000   3
 XAV      var_4    CAJ    CAI    SAN    CAK      -60.000   20.000   1
 XAV      var_5    CAI    SAN    CAK    C5        60.000   20.000   1
 XAV      var_6    SAN    CAK    C5     C6       150.000   20.000   2
 XAV      CONST_11 CAK    C5     C6     O6         0.000    0.000   0
 XAV      CONST_12 C5     C6     N1     C2         0.000    0.000   0
 XAV      CONST_13 C6     N1     C2     CAP      180.000    0.000   0
 XAV      var_7    C5     C6     O6     HO6      -89.963   20.000   1
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
 XAV      chir_01  CAU    FAB    FAC    FAD       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
 XAV      plan-1    N1        0.020
 XAV      plan-1    C2        0.020
 XAV      plan-1    C6        0.020
 XAV      plan-1    N3        0.020
 XAV      plan-1    C4        0.020
 XAV      plan-1    C5        0.020
 XAV      plan-1    CAP       0.020
 XAV      plan-1    CAJ       0.020
 XAV      plan-1    CAK       0.020
 XAV      plan-1    O6        0.020
 XAV      plan-2    CAE       0.020
 XAV      plan-2    CAG       0.020
 XAV      plan-2    CAP       0.020
 XAV      plan-2    HAE       0.020
 XAV      plan-2    CAF       0.020
 XAV      plan-2    CAH       0.020
 XAV      plan-2    CAQ       0.020
 XAV      plan-2    HAF       0.020
 XAV      plan-2    HAG       0.020
 XAV      plan-2    HAH       0.020
 XAV      plan-2    C2        0.020
 XAV      plan-2    CAU       0.020
# ------------------------------------------------------
