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
LT4      LT4 '4-[(1R)-2-amino-1-hydroxyethyl]benze' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LT4
#
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
 LT4           OAD    O    OH1       0.000      0.000    0.000    0.000
 LT4           HOAD   H    H         0.000     -0.077    0.823    0.502
 LT4           CAL    C    CH1       0.000     -1.001   -0.921    0.439
 LT4           HAL    H    H         0.000     -0.913   -1.856   -0.130
 LT4           CAH    C    CH2       0.000     -0.810   -1.211    1.929
 LT4           HAH    H    H         0.000     -1.576   -1.913    2.264
 LT4           HAHA   H    H         0.000     -0.899   -0.281    2.495
 LT4           NAA    N    NH2       0.000      0.521   -1.794    2.147
 LT4           HNAB   H    H         0.000      0.617   -2.691    2.608
 LT4           HNAA   H    H         0.000      1.352   -1.303    1.838
 LT4           CAK    C    CR6       0.000     -2.366   -0.323    0.215
 LT4           CAG    C    CR16      0.000     -3.425   -1.137   -0.145
 LT4           HAG    H    H         0.000     -3.272   -2.202   -0.265
 LT4           CAF    C    CR16      0.000     -2.557    1.037    0.369
 LT4           HAF    H    H         0.000     -1.726    1.671    0.655
 LT4           CAE    C    CR16      0.000     -3.806    1.591    0.159
 LT4           HAE    H    H         0.000     -3.952    2.658    0.277
 LT4           CAI    C    CR6       0.000     -4.872    0.782   -0.201
 LT4           OAB    O    OH1       0.000     -6.101    1.326   -0.408
 LT4           HOAB   H    H         0.000     -6.595    1.329    0.424
 LT4           CAJ    C    CR6       0.000     -4.681   -0.588   -0.351
 LT4           OAC    O    OH1       0.000     -5.723   -1.387   -0.705
 LT4           HOAC   H    H         0.000     -5.766   -1.452   -1.668
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
 LT4      OAD    n/a    CAL    START
 LT4      HOAD   OAD    .      .
 LT4      CAL    OAD    CAK    .
 LT4      HAL    CAL    .      .
 LT4      CAH    CAL    NAA    .
 LT4      HAH    CAH    .      .
 LT4      HAHA   CAH    .      .
 LT4      NAA    CAH    HNAA   .
 LT4      HNAB   NAA    .      .
 LT4      HNAA   NAA    .      .
 LT4      CAK    CAL    CAF    .
 LT4      CAG    CAK    HAG    .
 LT4      HAG    CAG    .      .
 LT4      CAF    CAK    CAE    .
 LT4      HAF    CAF    .      .
 LT4      CAE    CAF    CAI    .
 LT4      HAE    CAE    .      .
 LT4      CAI    CAE    CAJ    .
 LT4      OAB    CAI    HOAB   .
 LT4      HOAB   OAB    .      .
 LT4      CAJ    CAI    OAC    .
 LT4      OAC    CAJ    HOAC   .
 LT4      HOAC   OAC    .      END
 LT4      CAJ    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
 LT4      OAC    CAJ       single      1.362    0.020
 LT4      HOAC   OAC       single      0.967    0.020
 LT4      CAJ    CAG       double      1.390    0.020
 LT4      CAJ    CAI       single      1.487    0.020
 LT4      CAG    CAK       single      1.390    0.020
 LT4      HAG    CAG       single      1.083    0.020
 LT4      CAI    CAE       double      1.390    0.020
 LT4      OAB    CAI       single      1.362    0.020
 LT4      HOAB   OAB       single      0.967    0.020
 LT4      CAE    CAF       single      1.390    0.020
 LT4      HAE    CAE       single      1.083    0.020
 LT4      CAF    CAK       double      1.390    0.020
 LT4      HAF    CAF       single      1.083    0.020
 LT4      CAK    CAL       single      1.480    0.020
 LT4      CAH    CAL       single      1.524    0.020
 LT4      CAL    OAD       single      1.432    0.020
 LT4      HAL    CAL       single      1.099    0.020
 LT4      HOAD   OAD       single      0.967    0.020
 LT4      NAA    CAH       single      1.450    0.020
 LT4      HAH    CAH       single      1.092    0.020
 LT4      HAHA   CAH       single      1.092    0.020
 LT4      HNAA   NAA       single      1.010    0.020
 LT4      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
 LT4      HOAD   OAD    CAL     109.470    3.000
 LT4      OAD    CAL    HAL     109.470    3.000
 LT4      OAD    CAL    CAH     109.470    3.000
 LT4      OAD    CAL    CAK     109.470    3.000
 LT4      HAL    CAL    CAH     108.340    3.000
 LT4      HAL    CAL    CAK     109.470    3.000
 LT4      CAH    CAL    CAK     109.470    3.000
 LT4      CAL    CAH    HAH     109.470    3.000
 LT4      CAL    CAH    HAHA    109.470    3.000
 LT4      CAL    CAH    NAA     109.470    3.000
 LT4      HAH    CAH    HAHA    107.900    3.000
 LT4      HAH    CAH    NAA     109.470    3.000
 LT4      HAHA   CAH    NAA     109.470    3.000
 LT4      CAH    NAA    HNAB    120.000    3.000
 LT4      CAH    NAA    HNAA    120.000    3.000
 LT4      HNAB   NAA    HNAA    120.000    3.000
 LT4      CAL    CAK    CAG     120.000    3.000
 LT4      CAL    CAK    CAF     120.000    3.000
 LT4      CAG    CAK    CAF     120.000    3.000
 LT4      CAK    CAG    HAG     120.000    3.000
 LT4      CAK    CAG    CAJ     120.000    3.000
 LT4      HAG    CAG    CAJ     120.000    3.000
 LT4      CAK    CAF    HAF     120.000    3.000
 LT4      CAK    CAF    CAE     120.000    3.000
 LT4      HAF    CAF    CAE     120.000    3.000
 LT4      CAF    CAE    HAE     120.000    3.000
 LT4      CAF    CAE    CAI     120.000    3.000
 LT4      HAE    CAE    CAI     120.000    3.000
 LT4      CAE    CAI    OAB     120.000    3.000
 LT4      CAE    CAI    CAJ     120.000    3.000
 LT4      OAB    CAI    CAJ     120.000    3.000
 LT4      CAI    OAB    HOAB    109.470    3.000
 LT4      CAI    CAJ    OAC     120.000    3.000
 LT4      CAI    CAJ    CAG     120.000    3.000
 LT4      OAC    CAJ    CAG     120.000    3.000
 LT4      CAJ    OAC    HOAC    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
 LT4      var_1    HOAD   OAD    CAL    CAK       60.044   20.000   1
 LT4      var_2    OAD    CAL    CAH    NAA      -60.003   20.000   3
 LT4      var_3    CAL    CAH    NAA    HNAA      56.041   20.000   1
 LT4      var_4    OAD    CAL    CAK    CAF      -34.998   20.000   1
 LT4      CONST_1  CAL    CAK    CAG    CAJ      180.000    0.000   0
 LT4      CONST_2  CAL    CAK    CAF    CAE      180.000    0.000   0
 LT4      CONST_3  CAK    CAF    CAE    CAI        0.000    0.000   0
 LT4      CONST_4  CAF    CAE    CAI    CAJ        0.000    0.000   0
 LT4      var_5    CAE    CAI    OAB    HOAB     -89.995   20.000   1
 LT4      CONST_5  CAE    CAI    CAJ    OAC      180.000    0.000   0
 LT4      CONST_6  CAI    CAJ    CAG    CAK        0.000    0.000   0
 LT4      var_6    CAI    CAJ    OAC    HOAC      90.048   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
 LT4      chir_01  CAL    CAK    OAD    CAH       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
 LT4      plan-1    CAJ       0.020
 LT4      plan-1    OAC       0.020
 LT4      plan-1    CAG       0.020
 LT4      plan-1    CAI       0.020
 LT4      plan-1    CAE       0.020
 LT4      plan-1    CAF       0.020
 LT4      plan-1    CAK       0.020
 LT4      plan-1    HAG       0.020
 LT4      plan-1    OAB       0.020
 LT4      plan-1    HAE       0.020
 LT4      plan-1    HAF       0.020
 LT4      plan-1    CAL       0.020
 LT4      plan-2    NAA       0.020
 LT4      plan-2    CAH       0.020
 LT4      plan-2    HNAA      0.020
 LT4      plan-2    HNAB      0.020
# ------------------------------------------------------
