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
RLT      RLT 'N-(4-fluorobenzyl)-5-hydroxy-1-methy' non-polymer        53  32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RLT
#
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
 RLT           FAI    F    F         0.000      0.000    0.000    0.000
 RLT           CAX    C    CR6       0.000     -1.135   -0.694    0.236
 RLT           CAJ    C    CR16      0.000     -1.802   -0.542    1.441
 RLT           HAJ    H    H         0.000     -1.414    0.134    2.193
 RLT           CAK    C    CR16      0.000     -1.631   -1.559   -0.724
 RLT           HAK    H    H         0.000     -1.109   -1.679   -1.665
 RLT           CAM    C    CR16      0.000     -2.792   -2.268   -0.481
 RLT           HAM    H    H         0.000     -3.181   -2.944   -1.233
 RLT           CAY    C    CR6       0.000     -3.457   -2.115    0.722
 RLT           CAL    C    CR16      0.000     -2.962   -1.252    1.682
 RLT           HAL    H    H         0.000     -3.484   -1.133    2.623
 RLT           CAN    C    CH2       0.000     -4.722   -2.889    0.986
 RLT           HAN    H    H         0.000     -4.813   -3.083    2.057
 RLT           HANA   H    H         0.000     -4.686   -3.839    0.448
 RLT           NAR    N    NH1       0.000     -5.876   -2.110    0.529
 RLT           HNAR   H    H         0.000     -5.738   -1.201    0.113
 RLT           CAU    C    C         0.000     -7.122   -2.607    0.665
 RLT           OAE    O    O         0.000     -7.287   -3.702    1.166
 RLT           CBB    C    CR6       0.000     -8.287   -1.820    0.203
 RLT           CAZ    C    CR6       0.000     -9.570   -2.326    0.341
 RLT           OAH    O    OH1       0.000     -9.788   -3.544    0.895
 RLT           HOAH   H    H         0.000    -10.737   -3.726    0.906
 RLT           CBD    C    CR6       0.000    -10.685   -1.497   -0.135
 RLT           OAG    O    O         0.000    -11.837   -1.883   -0.045
 RLT           NBE    N    NR6       0.000    -10.394   -0.294   -0.678
 RLT           CAB    C    CH3       0.000    -11.473    0.568   -1.166
 RLT           HABB   H    H         0.000    -12.350    0.393   -0.599
 RLT           HABA   H    H         0.000    -11.185    1.583   -1.067
 RLT           HAB    H    H         0.000    -11.662    0.353   -2.186
 RLT           CBC    C    CR6       0.000     -9.106    0.116   -0.769
 RLT           NAQ    N    NRD6      0.000     -8.109   -0.607   -0.352
 RLT           CBF    C    CT        0.000     -8.817    1.464   -1.379
 RLT           CAC    C    CH3       0.000     -9.336    1.495   -2.818
 RLT           HACB   H    H         0.000    -10.382    1.324   -2.821
 RLT           HACA   H    H         0.000     -9.133    2.442   -3.247
 RLT           HAC    H    H         0.000     -8.854    0.741   -3.385
 RLT           CAD    C    CH3       0.000     -7.307    1.711   -1.376
 RLT           HADB   H    H         0.000     -6.946    1.689   -0.381
 RLT           HADA   H    H         0.000     -6.824    0.957   -1.942
 RLT           HAD    H    H         0.000     -7.103    2.658   -1.805
 RLT           NAS    N    NH1       0.000     -9.484    2.507   -0.596
 RLT           HNAS   H    H         0.000    -10.032    2.258    0.215
 RLT           CAV    C    C         0.000     -9.365    3.800   -0.957
 RLT           OAF    O    O         0.000     -8.704    4.101   -1.932
 RLT           CBA    C    CR5       0.000    -10.036    4.850   -0.170
 RLT           NAP    N    NRD5      0.000    -10.776    4.668    0.901
 RLT           OAT    O    O2        0.000    -10.005    6.176   -0.414
 RLT           CAW    C    CR5       0.000    -10.745    6.755    0.542
 RLT           NAO    N    NRD5      0.000    -11.197    5.808    1.322
 RLT           CAA    C    CH3       0.000    -11.008    8.232    0.690
 RLT           HAAB   H    H         0.000    -10.994    8.691   -0.265
 RLT           HAAA   H    H         0.000    -11.956    8.379    1.137
 RLT           HAA    H    H         0.000    -10.259    8.665    1.300
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
 RLT      FAI    n/a    CAX    START
 RLT      CAX    FAI    CAK    .
 RLT      CAJ    CAX    HAJ    .
 RLT      HAJ    CAJ    .      .
 RLT      CAK    CAX    CAM    .
 RLT      HAK    CAK    .      .
 RLT      CAM    CAK    CAY    .
 RLT      HAM    CAM    .      .
 RLT      CAY    CAM    CAN    .
 RLT      CAL    CAY    HAL    .
 RLT      HAL    CAL    .      .
 RLT      CAN    CAY    NAR    .
 RLT      HAN    CAN    .      .
 RLT      HANA   CAN    .      .
 RLT      NAR    CAN    CAU    .
 RLT      HNAR   NAR    .      .
 RLT      CAU    NAR    CBB    .
 RLT      OAE    CAU    .      .
 RLT      CBB    CAU    CAZ    .
 RLT      CAZ    CBB    CBD    .
 RLT      OAH    CAZ    HOAH   .
 RLT      HOAH   OAH    .      .
 RLT      CBD    CAZ    NBE    .
 RLT      OAG    CBD    .      .
 RLT      NBE    CBD    CBC    .
 RLT      CAB    NBE    HAB    .
 RLT      HABB   CAB    .      .
 RLT      HABA   CAB    .      .
 RLT      HAB    CAB    .      .
 RLT      CBC    NBE    CBF    .
 RLT      NAQ    CBC    .      .
 RLT      CBF    CBC    NAS    .
 RLT      CAC    CBF    HAC    .
 RLT      HACB   CAC    .      .
 RLT      HACA   CAC    .      .
 RLT      HAC    CAC    .      .
 RLT      CAD    CBF    HAD    .
 RLT      HADB   CAD    .      .
 RLT      HADA   CAD    .      .
 RLT      HAD    CAD    .      .
 RLT      NAS    CBF    CAV    .
 RLT      HNAS   NAS    .      .
 RLT      CAV    NAS    CBA    .
 RLT      OAF    CAV    .      .
 RLT      CBA    CAV    OAT    .
 RLT      NAP    CBA    .      .
 RLT      OAT    CBA    CAW    .
 RLT      CAW    OAT    CAA    .
 RLT      NAO    CAW    .      .
 RLT      CAA    CAW    HAA    .
 RLT      HAAB   CAA    .      .
 RLT      HAAA   CAA    .      .
 RLT      HAA    CAA    .      END
 RLT      CAJ    CAL    .    ADD
 RLT      NAO    NAP    .    ADD
 RLT      NAQ    CBB    .    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
 RLT      CAA    CAW       single      1.506    0.020
 RLT      CAB    NBE       single      1.465    0.020
 RLT      CAC    CBF       single      1.524    0.020
 RLT      CAD    CBF       single      1.524    0.020
 RLT      OAE    CAU       double      1.220    0.020
 RLT      OAF    CAV       double      1.220    0.020
 RLT      OAG    CBD       double      1.250    0.020
 RLT      OAH    CAZ       single      1.362    0.020
 RLT      CAX    FAI       single      1.345    0.020
 RLT      CAJ    CAL       double      1.390    0.020
 RLT      CAJ    CAX       single      1.390    0.020
 RLT      CAM    CAK       single      1.390    0.020
 RLT      CAK    CAX       double      1.390    0.020
 RLT      CAL    CAY       single      1.390    0.020
 RLT      CAY    CAM       double      1.390    0.020
 RLT      NAR    CAN       single      1.450    0.020
 RLT      CAN    CAY       single      1.511    0.020
 RLT      NAO    NAP       single      1.404    0.020
 RLT      NAO    CAW       double      1.350    0.020
 RLT      NAP    CBA       double      1.350    0.020
 RLT      NAQ    CBB       single      1.350    0.020
 RLT      NAQ    CBC       double      1.350    0.020
 RLT      CAU    NAR       single      1.330    0.020
 RLT      CAV    NAS       single      1.330    0.020
 RLT      NAS    CBF       single      1.450    0.020
 RLT      CAW    OAT       single      1.370    0.020
 RLT      OAT    CBA       single      1.370    0.020
 RLT      CBB    CAU       single      1.500    0.020
 RLT      CBA    CAV       single      1.490    0.020
 RLT      CAZ    CBB       double      1.487    0.020
 RLT      CBD    CAZ       single      1.487    0.020
 RLT      CBC    NBE       single      1.410    0.020
 RLT      CBF    CBC       single      1.500    0.020
 RLT      NBE    CBD       single      1.410    0.020
 RLT      HAA    CAA       single      1.059    0.020
 RLT      HAAA   CAA       single      1.059    0.020
 RLT      HAAB   CAA       single      1.059    0.020
 RLT      HAB    CAB       single      1.059    0.020
 RLT      HABA   CAB       single      1.059    0.020
 RLT      HABB   CAB       single      1.059    0.020
 RLT      HAC    CAC       single      1.059    0.020
 RLT      HACA   CAC       single      1.059    0.020
 RLT      HACB   CAC       single      1.059    0.020
 RLT      HAD    CAD       single      1.059    0.020
 RLT      HADA   CAD       single      1.059    0.020
 RLT      HADB   CAD       single      1.059    0.020
 RLT      HOAH   OAH       single      0.967    0.020
 RLT      HAJ    CAJ       single      1.083    0.020
 RLT      HAK    CAK       single      1.083    0.020
 RLT      HAL    CAL       single      1.083    0.020
 RLT      HAM    CAM       single      1.083    0.020
 RLT      HAN    CAN       single      1.092    0.020
 RLT      HANA   CAN       single      1.092    0.020
 RLT      HNAR   NAR       single      1.010    0.020
 RLT      HNAS   NAS       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
 RLT      FAI    CAX    CAJ     120.000    3.000
 RLT      FAI    CAX    CAK     120.000    3.000
 RLT      CAJ    CAX    CAK     120.000    3.000
 RLT      CAX    CAJ    HAJ     120.000    3.000
 RLT      CAX    CAJ    CAL     120.000    3.000
 RLT      HAJ    CAJ    CAL     120.000    3.000
 RLT      CAX    CAK    HAK     120.000    3.000
 RLT      CAX    CAK    CAM     120.000    3.000
 RLT      HAK    CAK    CAM     120.000    3.000
 RLT      CAK    CAM    HAM     120.000    3.000
 RLT      CAK    CAM    CAY     120.000    3.000
 RLT      HAM    CAM    CAY     120.000    3.000
 RLT      CAM    CAY    CAL     120.000    3.000
 RLT      CAM    CAY    CAN     120.000    3.000
 RLT      CAL    CAY    CAN     120.000    3.000
 RLT      CAY    CAL    HAL     120.000    3.000
 RLT      CAY    CAL    CAJ     120.000    3.000
 RLT      HAL    CAL    CAJ     120.000    3.000
 RLT      CAY    CAN    HAN     109.470    3.000
 RLT      CAY    CAN    HANA    109.470    3.000
 RLT      CAY    CAN    NAR     109.500    3.000
 RLT      HAN    CAN    HANA    107.900    3.000
 RLT      HAN    CAN    NAR     109.470    3.000
 RLT      HANA   CAN    NAR     109.470    3.000
 RLT      CAN    NAR    HNAR    118.500    3.000
 RLT      CAN    NAR    CAU     121.500    3.000
 RLT      HNAR   NAR    CAU     120.000    3.000
 RLT      NAR    CAU    OAE     123.000    3.000
 RLT      NAR    CAU    CBB     120.000    3.000
 RLT      OAE    CAU    CBB     120.500    3.000
 RLT      CAU    CBB    CAZ     120.000    3.000
 RLT      CAU    CBB    NAQ     120.000    3.000
 RLT      CAZ    CBB    NAQ     120.000    3.000
 RLT      CBB    CAZ    OAH     120.000    3.000
 RLT      CBB    CAZ    CBD     120.000    3.000
 RLT      OAH    CAZ    CBD     120.000    3.000
 RLT      CAZ    OAH    HOAH    109.470    3.000
 RLT      CAZ    CBD    OAG     120.000    3.000
 RLT      CAZ    CBD    NBE     120.000    3.000
 RLT      OAG    CBD    NBE     120.000    3.000
 RLT      CBD    NBE    CAB     120.000    3.000
 RLT      CBD    NBE    CBC     120.000    3.000
 RLT      CAB    NBE    CBC     120.000    3.000
 RLT      NBE    CAB    HABB    109.470    3.000
 RLT      NBE    CAB    HABA    109.470    3.000
 RLT      NBE    CAB    HAB     109.470    3.000
 RLT      HABB   CAB    HABA    109.470    3.000
 RLT      HABB   CAB    HAB     109.470    3.000
 RLT      HABA   CAB    HAB     109.470    3.000
 RLT      NBE    CBC    NAQ     120.000    3.000
 RLT      NBE    CBC    CBF     120.000    3.000
 RLT      NAQ    CBC    CBF     120.000    3.000
 RLT      CBC    NAQ    CBB     120.000    3.000
 RLT      CBC    CBF    CAC     109.500    3.000
 RLT      CBC    CBF    CAD     109.500    3.000
 RLT      CBC    CBF    NAS     109.500    3.000
 RLT      CAC    CBF    CAD     111.000    3.000
 RLT      CAC    CBF    NAS     110.000    3.000
 RLT      CAD    CBF    NAS     110.000    3.000
 RLT      CBF    CAC    HACB    109.470    3.000
 RLT      CBF    CAC    HACA    109.470    3.000
 RLT      CBF    CAC    HAC     109.470    3.000
 RLT      HACB   CAC    HACA    109.470    3.000
 RLT      HACB   CAC    HAC     109.470    3.000
 RLT      HACA   CAC    HAC     109.470    3.000
 RLT      CBF    CAD    HADB    109.470    3.000
 RLT      CBF    CAD    HADA    109.470    3.000
 RLT      CBF    CAD    HAD     109.470    3.000
 RLT      HADB   CAD    HADA    109.470    3.000
 RLT      HADB   CAD    HAD     109.470    3.000
 RLT      HADA   CAD    HAD     109.470    3.000
 RLT      CBF    NAS    HNAS    118.500    3.000
 RLT      CBF    NAS    CAV     121.500    3.000
 RLT      HNAS   NAS    CAV     120.000    3.000
 RLT      NAS    CAV    OAF     123.000    3.000
 RLT      NAS    CAV    CBA     120.000    3.000
 RLT      OAF    CAV    CBA     120.500    3.000
 RLT      CAV    CBA    NAP     126.000    3.000
 RLT      CAV    CBA    OAT     108.000    3.000
 RLT      NAP    CBA    OAT     108.000    3.000
 RLT      CBA    NAP    NAO     108.000    3.000
 RLT      CBA    OAT    CAW     108.000    3.000
 RLT      OAT    CAW    NAO     108.000    3.000
 RLT      OAT    CAW    CAA     108.000    3.000
 RLT      NAO    CAW    CAA     126.000    3.000
 RLT      CAW    NAO    NAP     108.000    3.000
 RLT      CAW    CAA    HAAB    109.470    3.000
 RLT      CAW    CAA    HAAA    109.470    3.000
 RLT      CAW    CAA    HAA     109.470    3.000
 RLT      HAAB   CAA    HAAA    109.470    3.000
 RLT      HAAB   CAA    HAA     109.470    3.000
 RLT      HAAA   CAA    HAA     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
 RLT      CONST_1  FAI    CAX    CAJ    CAL      180.000    0.000   0
 RLT      CONST_2  CAX    CAJ    CAL    CAY        0.000    0.000   0
 RLT      CONST_3  FAI    CAX    CAK    CAM      180.000    0.000   0
 RLT      CONST_4  CAX    CAK    CAM    CAY        0.000    0.000   0
 RLT      CONST_5  CAK    CAM    CAY    CAN      180.000    0.000   0
 RLT      CONST_6  CAM    CAY    CAL    CAJ        0.000    0.000   0
 RLT      var_1    CAM    CAY    CAN    NAR      -90.001   20.000   2
 RLT      var_2    CAY    CAN    NAR    CAU      179.979   20.000   3
 RLT      CONST_7  CAN    NAR    CAU    CBB      180.000    0.000   0
 RLT      var_3    NAR    CAU    CBB    CAZ     -179.935   20.000   1
 RLT      CONST_8  CAU    CBB    CAZ    CBD      180.000    0.000   0
 RLT      var_4    CBB    CAZ    OAH    HOAH    -179.952   20.000   1
 RLT      CONST_9  CBB    CAZ    CBD    NBE        0.000    0.000   0
 RLT      CONST_10 CAZ    CBD    NBE    CBC        0.000    0.000   0
 RLT      var_5    CBD    NBE    CAB    HAB      -90.061   20.000   1
 RLT      CONST_11 CBD    NBE    CBC    CBF      180.000    0.000   0
 RLT      CONST_12 NBE    CBC    NAQ    CBB        0.000    0.000   0
 RLT      CONST_13 CBC    NAQ    CBB    CAU      180.000    0.000   0
 RLT      var_6    NBE    CBC    CBF    NAS       60.054   20.000   1
 RLT      var_7    CBC    CBF    CAC    HAC      -60.007   20.000   1
 RLT      var_8    CBC    CBF    CAD    HAD     -179.953   20.000   1
 RLT      var_9    CBC    CBF    NAS    CAV      180.000   20.000   1
 RLT      CONST_14 CBF    NAS    CAV    CBA      180.000    0.000   0
 RLT      var_10   NAS    CAV    CBA    OAT      179.995   20.000   1
 RLT      CONST_15 CAV    CBA    NAP    NAO      180.000    0.000   0
 RLT      CONST_16 CAV    CBA    OAT    CAW      180.000    0.000   0
 RLT      CONST_17 CBA    OAT    CAW    CAA      180.000    0.000   0
 RLT      CONST_18 OAT    CAW    NAO    NAP        0.000    0.000   0
 RLT      CONST_19 CAW    NAO    NAP    CBA        0.000    0.000   0
 RLT      var_11   OAT    CAW    CAA    HAA      -90.020   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
 RLT      chir_01  CBF    CAC    CAD    NAS       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
 RLT      plan-1    CAJ       0.020
 RLT      plan-1    CAL       0.020
 RLT      plan-1    CAX       0.020
 RLT      plan-1    HAJ       0.020
 RLT      plan-1    CAK       0.020
 RLT      plan-1    CAM       0.020
 RLT      plan-1    CAY       0.020
 RLT      plan-1    HAK       0.020
 RLT      plan-1    HAL       0.020
 RLT      plan-1    HAM       0.020
 RLT      plan-1    FAI       0.020
 RLT      plan-1    CAN       0.020
 RLT      plan-2    NAO       0.020
 RLT      plan-2    NAP       0.020
 RLT      plan-2    CAW       0.020
 RLT      plan-2    OAT       0.020
 RLT      plan-2    CBA       0.020
 RLT      plan-2    CAA       0.020
 RLT      plan-2    CAV       0.020
 RLT      plan-3    NAQ       0.020
 RLT      plan-3    CBB       0.020
 RLT      plan-3    CBC       0.020
 RLT      plan-3    CAZ       0.020
 RLT      plan-3    CBD       0.020
 RLT      plan-3    NBE       0.020
 RLT      plan-3    OAH       0.020
 RLT      plan-3    CAU       0.020
 RLT      plan-3    CBF       0.020
 RLT      plan-3    OAG       0.020
 RLT      plan-3    CAB       0.020
 RLT      plan-4    NAR       0.020
 RLT      plan-4    CAN       0.020
 RLT      plan-4    CAU       0.020
 RLT      plan-4    HNAR      0.020
 RLT      plan-5    NAS       0.020
 RLT      plan-5    CAV       0.020
 RLT      plan-5    CBF       0.020
 RLT      plan-5    HNAS      0.020
 RLT      plan-6    CAU       0.020
 RLT      plan-6    OAE       0.020
 RLT      plan-6    NAR       0.020
 RLT      plan-6    CBB       0.020
 RLT      plan-6    HNAR      0.020
 RLT      plan-7    CAV       0.020
 RLT      plan-7    OAF       0.020
 RLT      plan-7    NAS       0.020
 RLT      plan-7    CBA       0.020
 RLT      plan-7    HNAS      0.020
# ------------------------------------------------------
