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
LT2      LT2 '(3S)-3-hydroxy-2,3-dihydro-1H-indole' non-polymer        19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LT2
#
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
 LT2           OAB    O    O         0.000      0.000    0.000    0.000
 LT2           CAK    C    CR6       0.000     -1.208    0.097   -0.040
 LT2           CAJ    C    CR6       0.000     -2.086   -1.099    0.165
 LT2           OAA    O    O         0.000     -1.600   -2.193    0.375
 LT2           CAD    C    CR16      0.000     -3.481   -0.938    0.110
 LT2           HAD    H    H         0.000     -4.123   -1.798    0.258
 LT2           CAE    C    CR16      0.000     -1.856    1.398   -0.292
 LT2           HAE    H    H         0.000     -1.255    2.285   -0.445
 LT2           CAI    C    CR6       0.000     -3.197    1.474   -0.330
 LT2           CAH    C    CR6       0.000     -4.043    0.289   -0.127
 LT2           NAG    N    NH1       0.000     -5.373    0.631   -0.214
 LT2           HNAG   H    H         0.000     -6.138   -0.020   -0.108
 LT2           CAL    C    CH1       0.000     -4.119    2.652   -0.563
 LT2           HAL    H    H         0.000     -3.944    3.086   -1.558
 LT2           OAC    O    OH1       0.000     -3.931    3.640    0.451
 LT2           HOAC   H    H         0.000     -4.526    4.385    0.290
 LT2           CAF    C    CH2       0.000     -5.533    2.059   -0.479
 LT2           HAFA   H    H         0.000     -6.069    2.198   -1.421
 LT2           HAF    H    H         0.000     -6.100    2.520    0.332
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
 LT2      OAB    n/a    CAK    START
 LT2      CAK    OAB    CAE    .
 LT2      CAJ    CAK    CAD    .
 LT2      OAA    CAJ    .      .
 LT2      CAD    CAJ    HAD    .
 LT2      HAD    CAD    .      .
 LT2      CAE    CAK    CAI    .
 LT2      HAE    CAE    .      .
 LT2      CAI    CAE    CAL    .
 LT2      CAH    CAI    NAG    .
 LT2      NAG    CAH    HNAG   .
 LT2      HNAG   NAG    .      .
 LT2      CAL    CAI    CAF    .
 LT2      HAL    CAL    .      .
 LT2      OAC    CAL    HOAC   .
 LT2      HOAC   OAC    .      .
 LT2      CAF    CAL    HAF    .
 LT2      HAFA   CAF    .      .
 LT2      HAF    CAF    .      END
 LT2      CAF    NAG    .    ADD
 LT2      CAH    CAD    .    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
 LT2      CAF    NAG       single      1.450    0.020
 LT2      CAF    CAL       single      1.524    0.020
 LT2      HAF    CAF       single      1.092    0.020
 LT2      HAFA   CAF       single      1.092    0.020
 LT2      NAG    CAH       single      1.350    0.020
 LT2      HNAG   NAG       single      1.010    0.020
 LT2      CAH    CAD       double      1.390    0.020
 LT2      CAH    CAI       single      1.487    0.020
 LT2      CAD    CAJ       single      1.390    0.020
 LT2      HAD    CAD       single      1.083    0.020
 LT2      OAA    CAJ       double      1.250    0.020
 LT2      CAJ    CAK       single      1.487    0.020
 LT2      CAK    OAB       double      1.250    0.020
 LT2      CAE    CAK       single      1.390    0.020
 LT2      CAI    CAE       double      1.390    0.020
 LT2      HAE    CAE       single      1.083    0.020
 LT2      CAL    CAI       single      1.480    0.020
 LT2      OAC    CAL       single      1.432    0.020
 LT2      HAL    CAL       single      1.099    0.020
 LT2      HOAC   OAC       single      0.967    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
 LT2      OAB    CAK    CAJ     120.000    3.000
 LT2      OAB    CAK    CAE     120.000    3.000
 LT2      CAJ    CAK    CAE     120.000    3.000
 LT2      CAK    CAJ    OAA     120.000    3.000
 LT2      CAK    CAJ    CAD     120.000    3.000
 LT2      OAA    CAJ    CAD     120.000    3.000
 LT2      CAJ    CAD    HAD     120.000    3.000
 LT2      CAJ    CAD    CAH     120.000    3.000
 LT2      HAD    CAD    CAH     120.000    3.000
 LT2      CAK    CAE    HAE     120.000    3.000
 LT2      CAK    CAE    CAI     120.000    3.000
 LT2      HAE    CAE    CAI     120.000    3.000
 LT2      CAE    CAI    CAH     120.000    3.000
 LT2      CAE    CAI    CAL     120.000    3.000
 LT2      CAH    CAI    CAL     120.000    3.000
 LT2      CAI    CAH    NAG     120.000    3.000
 LT2      CAI    CAH    CAD     120.000    3.000
 LT2      NAG    CAH    CAD     120.000    3.000
 LT2      CAH    NAG    HNAG    120.000    3.000
 LT2      CAH    NAG    CAF     120.000    3.000
 LT2      HNAG   NAG    CAF     118.500    3.000
 LT2      CAI    CAL    HAL     109.470    3.000
 LT2      CAI    CAL    OAC     109.470    3.000
 LT2      CAI    CAL    CAF     109.470    3.000
 LT2      HAL    CAL    OAC     109.470    3.000
 LT2      HAL    CAL    CAF     108.340    3.000
 LT2      OAC    CAL    CAF     109.470    3.000
 LT2      CAL    OAC    HOAC    109.470    3.000
 LT2      CAL    CAF    HAFA    109.470    3.000
 LT2      CAL    CAF    HAF     109.470    3.000
 LT2      CAL    CAF    NAG     110.000    3.000
 LT2      HAFA   CAF    HAF     107.900    3.000
 LT2      HAFA   CAF    NAG     109.470    3.000
 LT2      HAF    CAF    NAG     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
 LT2      CONST_1  OAB    CAK    CAJ    CAD      180.000    0.000   0
 LT2      CONST_2  CAK    CAJ    CAD    CAH        0.000    0.000   0
 LT2      CONST_3  OAB    CAK    CAE    CAI      180.000    0.000   0
 LT2      CONST_4  CAK    CAE    CAI    CAL      180.000    0.000   0
 LT2      CONST_5  CAE    CAI    CAH    NAG      180.000    0.000   0
 LT2      CONST_6  CAI    CAH    CAD    CAJ        0.000    0.000   0
 LT2      var_1    CAI    CAH    NAG    CAF        0.000   20.000   1
 LT2      var_2    CAE    CAI    CAL    CAF      180.000   20.000   1
 LT2      var_3    CAI    CAL    OAC    HOAC    -179.984   20.000   1
 LT2      var_4    CAI    CAL    CAF    NAG        0.000   20.000   3
 LT2      var_5    CAL    CAF    NAG    CAH        0.000   20.000   3
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
 LT2      chir_01  CAL    CAF    CAI    OAC       positiv
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
 LT2      plan-1    NAG       0.020
 LT2      plan-1    CAF       0.020
 LT2      plan-1    CAH       0.020
 LT2      plan-1    HNAG      0.020
 LT2      plan-2    CAH       0.020
 LT2      plan-2    NAG       0.020
 LT2      plan-2    CAD       0.020
 LT2      plan-2    CAI       0.020
 LT2      plan-2    CAJ       0.020
 LT2      plan-2    CAK       0.020
 LT2      plan-2    CAE       0.020
 LT2      plan-2    HAD       0.020
 LT2      plan-2    OAA       0.020
 LT2      plan-2    OAB       0.020
 LT2      plan-2    HAE       0.020
 LT2      plan-2    CAL       0.020
 LT2      plan-2    HNAG      0.020
# ------------------------------------------------------
