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
M3F      M3F '1-methyl-3-(trifluoromethyl)benzo[c]' non-polymer        29  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M3F
#
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
 M3F           FAE    F    F         0.000      0.000    0.000    0.000
 M3F           CAT    C    CT        0.000     -0.664    1.066    0.617
 M3F           FAC    F    F         0.000     -0.372    1.068    1.985
 M3F           FAD    F    F         0.000     -0.241    2.272    0.049
 M3F           CAN    C    CR6       0.000     -2.149    0.912    0.421
 M3F           CAJ    C    CR16      0.000     -2.957    2.025    0.356
 M3F           HAJ    H    H         0.000     -2.521    3.012    0.447
 M3F           NAK    N    NRD6      0.000     -2.676   -0.283    0.311
 M3F           CAQ    C    CR66      0.000     -3.980   -0.469    0.137
 M3F           NAL    N    NR16      0.000     -4.392   -1.783    0.038
 M3F           HNAL   H    H         0.000     -3.682   -2.540    0.104
 M3F           CAS    C    CR66      0.000     -4.884    0.617    0.059
 M3F           CAM    C    CR6       0.000     -4.334    1.889    0.173
 M3F           CAA    C    CH3       0.000     -5.093    3.190    0.121
 M3F           HAAB   H    H         0.000     -6.030    3.073    0.601
 M3F           HAAA   H    H         0.000     -4.536    3.944    0.615
 M3F           HAA    H    H         0.000     -5.246    3.470   -0.889
 M3F           CAR    C    CR66      0.000     -6.315    0.306   -0.136
 M3F           CAI    C    CR16      0.000     -7.337    1.240   -0.233
 M3F           HAI    H    H         0.000     -7.097    2.293   -0.165
 M3F           CAG    C    CR16      0.000     -8.657    0.858   -0.416
 M3F           HAG    H    H         0.000     -9.426    1.617   -0.488
 M3F           CAP    C    CR66      0.000     -6.695   -1.058   -0.232
 M3F           CAO    C    CR6       0.000     -5.674   -2.113   -0.139
 M3F           OAB    O    O         0.000     -6.003   -3.282   -0.222
 M3F           CAH    C    CR16      0.000     -8.026   -1.433   -0.415
 M3F           HAH    H    H         0.000     -8.286   -2.482   -0.484
 M3F           CAF    C    CR16      0.000     -9.008   -0.476   -0.508
 M3F           HAF    H    H         0.000    -10.042   -0.763   -0.651
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
 M3F      FAE    n/a    CAT    START
 M3F      CAT    FAE    CAN    .
 M3F      FAC    CAT    .      .
 M3F      FAD    CAT    .      .
 M3F      CAN    CAT    NAK    .
 M3F      CAJ    CAN    HAJ    .
 M3F      HAJ    CAJ    .      .
 M3F      NAK    CAN    CAQ    .
 M3F      CAQ    NAK    CAS    .
 M3F      NAL    CAQ    HNAL   .
 M3F      HNAL   NAL    .      .
 M3F      CAS    CAQ    CAR    .
 M3F      CAM    CAS    CAA    .
 M3F      CAA    CAM    HAA    .
 M3F      HAAB   CAA    .      .
 M3F      HAAA   CAA    .      .
 M3F      HAA    CAA    .      .
 M3F      CAR    CAS    CAP    .
 M3F      CAI    CAR    CAG    .
 M3F      HAI    CAI    .      .
 M3F      CAG    CAI    HAG    .
 M3F      HAG    CAG    .      .
 M3F      CAP    CAR    CAH    .
 M3F      CAO    CAP    OAB    .
 M3F      OAB    CAO    .      .
 M3F      CAH    CAP    CAF    .
 M3F      HAH    CAH    .      .
 M3F      CAF    CAH    HAF    .
 M3F      HAF    CAF    .      END
 M3F      CAF    CAG    .    ADD
 M3F      CAJ    CAM    .    ADD
 M3F      NAL    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
 M3F      CAA    CAM       single      1.506    0.020
 M3F      OAB    CAO       double      1.250    0.020
 M3F      FAC    CAT       single      1.320    0.020
 M3F      FAD    CAT       single      1.320    0.020
 M3F      CAT    FAE       single      1.320    0.020
 M3F      CAF    CAG       double      1.390    0.020
 M3F      CAF    CAH       single      1.390    0.020
 M3F      CAG    CAI       single      1.390    0.020
 M3F      CAH    CAP       double      1.390    0.020
 M3F      CAI    CAR       double      1.390    0.020
 M3F      CAJ    CAM       double      1.390    0.020
 M3F      CAJ    CAN       single      1.390    0.020
 M3F      NAK    CAN       double      1.350    0.020
 M3F      CAQ    NAK       single      1.350    0.020
 M3F      NAL    CAO       single      1.337    0.020
 M3F      NAL    CAQ       single      1.337    0.020
 M3F      CAM    CAS       single      1.490    0.020
 M3F      CAN    CAT       single      1.500    0.020
 M3F      CAO    CAP       single      1.490    0.020
 M3F      CAP    CAR       single      1.490    0.020
 M3F      CAS    CAQ       double      1.490    0.020
 M3F      CAR    CAS       single      1.490    0.020
 M3F      HAA    CAA       single      1.059    0.020
 M3F      HAAA   CAA       single      1.059    0.020
 M3F      HAAB   CAA       single      1.059    0.020
 M3F      HAF    CAF       single      1.083    0.020
 M3F      HAG    CAG       single      1.083    0.020
 M3F      HAH    CAH       single      1.083    0.020
 M3F      HAI    CAI       single      1.083    0.020
 M3F      HAJ    CAJ       single      1.083    0.020
 M3F      HNAL   NAL       single      1.040    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
 M3F      FAE    CAT    FAC     109.470    3.000
 M3F      FAE    CAT    FAD     109.470    3.000
 M3F      FAE    CAT    CAN     109.470    3.000
 M3F      FAC    CAT    FAD     109.470    3.000
 M3F      FAC    CAT    CAN     109.470    3.000
 M3F      FAD    CAT    CAN     109.470    3.000
 M3F      CAT    CAN    CAJ     120.000    3.000
 M3F      CAT    CAN    NAK     120.000    3.000
 M3F      CAJ    CAN    NAK     120.000    3.000
 M3F      CAN    CAJ    HAJ     120.000    3.000
 M3F      CAN    CAJ    CAM     120.000    3.000
 M3F      HAJ    CAJ    CAM     120.000    3.000
 M3F      CAN    NAK    CAQ     120.000    3.000
 M3F      NAK    CAQ    NAL     120.000    3.000
 M3F      NAK    CAQ    CAS     120.000    3.000
 M3F      NAL    CAQ    CAS     120.000    3.000
 M3F      CAQ    NAL    HNAL    120.000    3.000
 M3F      CAQ    NAL    CAO     120.000    3.000
 M3F      HNAL   NAL    CAO     120.000    3.000
 M3F      CAQ    CAS    CAM     120.000    3.000
 M3F      CAQ    CAS    CAR     120.000    3.000
 M3F      CAM    CAS    CAR     120.000    3.000
 M3F      CAS    CAM    CAA     120.000    3.000
 M3F      CAS    CAM    CAJ     120.000    3.000
 M3F      CAA    CAM    CAJ     120.000    3.000
 M3F      CAM    CAA    HAAB    109.470    3.000
 M3F      CAM    CAA    HAAA    109.470    3.000
 M3F      CAM    CAA    HAA     109.470    3.000
 M3F      HAAB   CAA    HAAA    109.470    3.000
 M3F      HAAB   CAA    HAA     109.470    3.000
 M3F      HAAA   CAA    HAA     109.470    3.000
 M3F      CAS    CAR    CAI     120.000    3.000
 M3F      CAS    CAR    CAP     120.000    3.000
 M3F      CAI    CAR    CAP     120.000    3.000
 M3F      CAR    CAI    HAI     120.000    3.000
 M3F      CAR    CAI    CAG     120.000    3.000
 M3F      HAI    CAI    CAG     120.000    3.000
 M3F      CAI    CAG    HAG     120.000    3.000
 M3F      CAI    CAG    CAF     120.000    3.000
 M3F      HAG    CAG    CAF     120.000    3.000
 M3F      CAR    CAP    CAO     120.000    3.000
 M3F      CAR    CAP    CAH     120.000    3.000
 M3F      CAO    CAP    CAH     120.000    3.000
 M3F      CAP    CAO    OAB     120.000    3.000
 M3F      CAP    CAO    NAL     120.000    3.000
 M3F      OAB    CAO    NAL     120.000    3.000
 M3F      CAP    CAH    HAH     120.000    3.000
 M3F      CAP    CAH    CAF     120.000    3.000
 M3F      HAH    CAH    CAF     120.000    3.000
 M3F      CAH    CAF    HAF     120.000    3.000
 M3F      CAH    CAF    CAG     120.000    3.000
 M3F      HAF    CAF    CAG     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
 M3F      var_1    FAE    CAT    CAN    NAK       29.966   20.000   1
 M3F      CONST_1  CAT    CAN    CAJ    CAM      180.000    0.000   0
 M3F      CONST_2  CAN    CAJ    CAM    CAS        0.000    0.000   0
 M3F      CONST_3  CAT    CAN    NAK    CAQ      180.000    0.000   0
 M3F      CONST_4  CAN    NAK    CAQ    CAS        0.000    0.000   0
 M3F      CONST_5  NAK    CAQ    NAL    CAO      180.000    0.000   0
 M3F      CONST_6  CAQ    NAL    CAO    CAP        0.000    0.000   0
 M3F      CONST_7  NAK    CAQ    CAS    CAR      180.000    0.000   0
 M3F      CONST_8  CAQ    CAS    CAM    CAA      180.000    0.000   0
 M3F      var_2    CAS    CAM    CAA    HAA      -83.212   20.000   1
 M3F      CONST_9  CAQ    CAS    CAR    CAP        0.000    0.000   0
 M3F      CONST_10 CAS    CAR    CAI    CAG      180.000    0.000   0
 M3F      CONST_11 CAR    CAI    CAG    CAF        0.000    0.000   0
 M3F      CONST_12 CAS    CAR    CAP    CAH      180.000    0.000   0
 M3F      CONST_13 CAR    CAP    CAO    OAB      180.000    0.000   0
 M3F      CONST_14 CAR    CAP    CAH    CAF        0.000    0.000   0
 M3F      CONST_15 CAP    CAH    CAF    CAG        0.000    0.000   0
 M3F      CONST_16 CAH    CAF    CAG    CAI        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
 M3F      chir_01  CAT    FAC    FAD    FAE       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
 M3F      plan-1    CAF       0.020
 M3F      plan-1    CAG       0.020
 M3F      plan-1    CAH       0.020
 M3F      plan-1    HAF       0.020
 M3F      plan-1    CAI       0.020
 M3F      plan-1    HAG       0.020
 M3F      plan-1    CAP       0.020
 M3F      plan-1    HAH       0.020
 M3F      plan-1    CAR       0.020
 M3F      plan-1    HAI       0.020
 M3F      plan-1    NAL       0.020
 M3F      plan-1    CAO       0.020
 M3F      plan-1    CAQ       0.020
 M3F      plan-1    HNAL      0.020
 M3F      plan-1    CAS       0.020
 M3F      plan-1    OAB       0.020
 M3F      plan-1    NAK       0.020
 M3F      plan-1    CAM       0.020
 M3F      plan-1    CAJ       0.020
 M3F      plan-1    CAN       0.020
 M3F      plan-1    HAJ       0.020
 M3F      plan-1    CAA       0.020
 M3F      plan-1    CAT       0.020
# ------------------------------------------------------
