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
LT5      LT5 '(1R)-2-amino-1-[3-(trifluoromethyl)p' non-polymer        24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LT5
#
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
 LT5           FAE    F    F         0.000      0.000    0.000    0.000
 LT5           CAN    C    CT        0.000     -1.057    0.057   -0.916
 LT5           FAC    F    F         0.000     -0.825    1.089   -1.831
 LT5           FAD    F    F         0.000     -1.148   -1.160   -1.599
 LT5           CAL    C    CR6       0.000     -2.345    0.319   -0.179
 LT5           CAH    C    CR16      0.000     -3.088    1.449   -0.466
 LT5           HAH    H    H         0.000     -2.744    2.146   -1.220
 LT5           CAF    C    CR16      0.000     -4.269    1.689    0.209
 LT5           HAF    H    H         0.000     -4.850    2.575   -0.015
 LT5           CAG    C    CR16      0.000     -4.709    0.799    1.172
 LT5           HAG    H    H         0.000     -5.637    0.985    1.698
 LT5           CAK    C    CR6       0.000     -3.964   -0.329    1.461
 LT5           CAI    C    CR16      0.000     -2.781   -0.568    0.787
 LT5           HAI    H    H         0.000     -2.196   -1.451    1.015
 LT5           CAM    C    CH1       0.000     -4.440   -1.296    2.514
 LT5           HAM    H    H         0.000     -3.580   -1.843    2.924
 LT5           OAB    O    OH1       0.000     -5.091   -0.577    3.563
 LT5           HOAB   H    H         0.000     -5.848   -0.095    3.202
 LT5           CAJ    C    CH2       0.000     -5.424   -2.288    1.889
 LT5           HAJ    H    H         0.000     -4.925   -2.836    1.087
 LT5           HAJA   H    H         0.000     -6.277   -1.743    1.480
 LT5           NAA    N    NH2       0.000     -5.888   -3.231    2.914
 LT5           HNAB   H    H         0.000     -5.778   -4.229    2.778
 LT5           HNAA   H    H         0.000     -6.321   -2.890    3.764
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
 LT5      FAE    n/a    CAN    START
 LT5      CAN    FAE    CAL    .
 LT5      FAC    CAN    .      .
 LT5      FAD    CAN    .      .
 LT5      CAL    CAN    CAH    .
 LT5      CAH    CAL    CAF    .
 LT5      HAH    CAH    .      .
 LT5      CAF    CAH    CAG    .
 LT5      HAF    CAF    .      .
 LT5      CAG    CAF    CAK    .
 LT5      HAG    CAG    .      .
 LT5      CAK    CAG    CAM    .
 LT5      CAI    CAK    HAI    .
 LT5      HAI    CAI    .      .
 LT5      CAM    CAK    CAJ    .
 LT5      HAM    CAM    .      .
 LT5      OAB    CAM    HOAB   .
 LT5      HOAB   OAB    .      .
 LT5      CAJ    CAM    NAA    .
 LT5      HAJ    CAJ    .      .
 LT5      HAJA   CAJ    .      .
 LT5      NAA    CAJ    HNAA   .
 LT5      HNAB   NAA    .      .
 LT5      HNAA   NAA    .      END
 LT5      CAL    CAI    .    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
 LT5      FAC    CAN       single      1.320    0.020
 LT5      CAL    CAN       single      1.500    0.020
 LT5      CAN    FAE       single      1.320    0.020
 LT5      FAD    CAN       single      1.320    0.020
 LT5      CAL    CAI       double      1.390    0.020
 LT5      CAH    CAL       single      1.390    0.020
 LT5      CAI    CAK       single      1.390    0.020
 LT5      HAI    CAI       single      1.083    0.020
 LT5      CAF    CAH       double      1.390    0.020
 LT5      HAH    CAH       single      1.083    0.020
 LT5      CAG    CAF       single      1.390    0.020
 LT5      HAF    CAF       single      1.083    0.020
 LT5      CAK    CAG       double      1.390    0.020
 LT5      HAG    CAG       single      1.083    0.020
 LT5      CAM    CAK       single      1.480    0.020
 LT5      CAJ    CAM       single      1.524    0.020
 LT5      OAB    CAM       single      1.432    0.020
 LT5      HAM    CAM       single      1.099    0.020
 LT5      HOAB   OAB       single      0.967    0.020
 LT5      NAA    CAJ       single      1.450    0.020
 LT5      HAJ    CAJ       single      1.092    0.020
 LT5      HAJA   CAJ       single      1.092    0.020
 LT5      HNAA   NAA       single      1.010    0.020
 LT5      HNAB   NAA       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
 LT5      FAE    CAN    FAC     109.470    3.000
 LT5      FAE    CAN    FAD     109.470    3.000
 LT5      FAE    CAN    CAL     109.470    3.000
 LT5      FAC    CAN    FAD     109.470    3.000
 LT5      FAC    CAN    CAL     109.470    3.000
 LT5      FAD    CAN    CAL     109.470    3.000
 LT5      CAN    CAL    CAH     120.000    3.000
 LT5      CAN    CAL    CAI     120.000    3.000
 LT5      CAH    CAL    CAI     120.000    3.000
 LT5      CAL    CAH    HAH     120.000    3.000
 LT5      CAL    CAH    CAF     120.000    3.000
 LT5      HAH    CAH    CAF     120.000    3.000
 LT5      CAH    CAF    HAF     120.000    3.000
 LT5      CAH    CAF    CAG     120.000    3.000
 LT5      HAF    CAF    CAG     120.000    3.000
 LT5      CAF    CAG    HAG     120.000    3.000
 LT5      CAF    CAG    CAK     120.000    3.000
 LT5      HAG    CAG    CAK     120.000    3.000
 LT5      CAG    CAK    CAI     120.000    3.000
 LT5      CAG    CAK    CAM     120.000    3.000
 LT5      CAI    CAK    CAM     120.000    3.000
 LT5      CAK    CAI    HAI     120.000    3.000
 LT5      CAK    CAI    CAL     120.000    3.000
 LT5      HAI    CAI    CAL     120.000    3.000
 LT5      CAK    CAM    HAM     109.470    3.000
 LT5      CAK    CAM    OAB     109.470    3.000
 LT5      CAK    CAM    CAJ     109.470    3.000
 LT5      HAM    CAM    OAB     109.470    3.000
 LT5      HAM    CAM    CAJ     108.340    3.000
 LT5      OAB    CAM    CAJ     109.470    3.000
 LT5      CAM    OAB    HOAB    109.470    3.000
 LT5      CAM    CAJ    HAJ     109.470    3.000
 LT5      CAM    CAJ    HAJA    109.470    3.000
 LT5      CAM    CAJ    NAA     109.470    3.000
 LT5      HAJ    CAJ    HAJA    107.900    3.000
 LT5      HAJ    CAJ    NAA     109.470    3.000
 LT5      HAJA   CAJ    NAA     109.470    3.000
 LT5      CAJ    NAA    HNAB    120.000    3.000
 LT5      CAJ    NAA    HNAA    120.000    3.000
 LT5      HNAB   NAA    HNAA    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
 LT5      var_1    FAE    CAN    CAL    CAH      120.028   20.000   1
 LT5      CONST_1  CAN    CAL    CAI    CAK      180.000    0.000   0
 LT5      CONST_2  CAN    CAL    CAH    CAF      180.000    0.000   0
 LT5      CONST_3  CAL    CAH    CAF    CAG        0.000    0.000   0
 LT5      CONST_4  CAH    CAF    CAG    CAK        0.000    0.000   0
 LT5      CONST_5  CAF    CAG    CAK    CAM      180.000    0.000   0
 LT5      CONST_6  CAG    CAK    CAI    CAL        0.000    0.000   0
 LT5      var_2    CAG    CAK    CAM    CAJ       85.079   20.000   1
 LT5      var_3    CAK    CAM    OAB    HOAB      59.948   20.000   1
 LT5      var_4    CAK    CAM    CAJ    NAA      179.976   20.000   3
 LT5      var_5    CAM    CAJ    NAA    HNAA      56.023   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
 LT5      chir_01  CAN    FAC    FAD    FAE       negativ
 LT5      chir_02  CAM    CAK    OAB    CAJ       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
 LT5      plan-1    CAL       0.020
 LT5      plan-1    CAN       0.020
 LT5      plan-1    CAI       0.020
 LT5      plan-1    CAH       0.020
 LT5      plan-1    CAF       0.020
 LT5      plan-1    CAG       0.020
 LT5      plan-1    CAK       0.020
 LT5      plan-1    HAI       0.020
 LT5      plan-1    HAH       0.020
 LT5      plan-1    HAF       0.020
 LT5      plan-1    HAG       0.020
 LT5      plan-1    CAM       0.020
 LT5      plan-2    NAA       0.020
 LT5      plan-2    CAJ       0.020
 LT5      plan-2    HNAA      0.020
 LT5      plan-2    HNAB      0.020
# ------------------------------------------------------
