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
N5F      N5F '"(2S)-2-[({3-hydroxy-2-methyl-5-[(ph' non-polymer        43  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N5F
#
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
 N5F           OAJ    O    OC       -0.500      0.000    0.000    0.000
 N5F           CAI    C    C         0.000     -1.206    0.116    0.314
 N5F           OAB    O    OC       -0.500     -1.778   -0.800    0.946
 N5F           CAH    C    CH2       0.000     -1.968    1.357   -0.070
 N5F           HAH    H    H         0.000     -1.966    1.463   -1.157
 N5F           HAHA   H    H         0.000     -1.491    2.230    0.381
 N5F           CAG    C    CH2       0.000     -3.410    1.245    0.431
 N5F           HAG    H    H         0.000     -3.411    1.137    1.517
 N5F           HAGA   H    H         0.000     -3.885    0.371   -0.021
 N5F           CB     C    CH2       0.000     -4.184    2.506    0.041
 N5F           HB     H    H         0.000     -4.182    2.613   -1.046
 N5F           HBA    H    H         0.000     -3.708    3.379    0.493
 N5F           CA     C    CH1       0.000     -5.626    2.394    0.541
 N5F           HA     H    H         0.000     -5.624    2.197    1.622
 N5F           C      C    C         0.000     -6.355    3.684    0.266
 N5F           O      O    OC       -0.500     -7.372    3.685   -0.463
 N5F           OXT    O    OC       -0.500     -5.943    4.753    0.768
 N5F           N      N    NH1       0.000     -6.302    1.291   -0.156
 N5F           HN     H    H         0.000     -6.038    0.943   -1.067
 N5F           CAK    C    CH2       0.000     -7.412    0.762    0.647
 N5F           HAK    H    H         0.000     -8.137    1.557    0.833
 N5F           HAKA   H    H         0.000     -7.027    0.392    1.600
 N5F           CAP    C    CR6       0.000     -8.079   -0.364   -0.099
 N5F           CAO    C    CR6       0.000     -9.136   -0.115   -0.968
 N5F           OAN    O    OH1       0.000     -9.586    1.152   -1.161
 N5F           HOAN   H    H         0.000    -10.280    1.348   -0.517
 N5F           CAW    C    CR6       0.000     -9.727   -1.180   -1.633
 N5F           CAV    C    CH3       0.000    -10.877   -0.926   -2.573
 N5F           HAVB   H    H         0.000    -10.776    0.037   -3.002
 N5F           HAVA   H    H         0.000    -10.873   -1.657   -3.341
 N5F           HAV    H    H         0.000    -11.790   -0.981   -2.039
 N5F           NAX    N    NRD6      0.000     -9.294   -2.411   -1.449
 N5F           CAY    C    CR16      0.000     -8.291   -2.681   -0.636
 N5F           HAY    H    H         0.000     -7.965   -3.706   -0.512
 N5F           CAQ    C    CR6       0.000     -7.653   -1.673    0.060
 N5F           CAR    C    CH2       0.000     -6.508   -1.994    0.988
 N5F           HAR    H    H         0.000     -6.760   -1.672    2.000
 N5F           HARA   H    H         0.000     -5.611   -1.470    0.652
 N5F           OAS    O    O2        0.000     -6.270   -3.403    0.980
 N5F           PAT    P    P         0.000     -5.116   -4.102    1.858
 N5F           OAM    O    OP       -0.666     -3.761   -3.635    1.373
 N5F           OAZ    O    OP       -0.666     -5.213   -5.605    1.715
 N5F           OAU    O    OP       -0.666     -5.290   -3.722    3.312
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
 N5F      OAJ    n/a    CAI    START
 N5F      CAI    OAJ    CAH    .
 N5F      OAB    CAI    .      .
 N5F      CAH    CAI    CAG    .
 N5F      HAH    CAH    .      .
 N5F      HAHA   CAH    .      .
 N5F      CAG    CAH    CB     .
 N5F      HAG    CAG    .      .
 N5F      HAGA   CAG    .      .
 N5F      CB     CAG    CA     .
 N5F      HB     CB     .      .
 N5F      HBA    CB     .      .
 N5F      CA     CB     N      .
 N5F      HA     CA     .      .
 N5F      C      CA     OXT    .
 N5F      O      C      .      .
 N5F      OXT    C      .      .
 N5F      N      CA     CAK    .
 N5F      HN     N      .      .
 N5F      CAK    N      CAP    .
 N5F      HAK    CAK    .      .
 N5F      HAKA   CAK    .      .
 N5F      CAP    CAK    CAQ    .
 N5F      CAO    CAP    CAW    .
 N5F      OAN    CAO    HOAN   .
 N5F      HOAN   OAN    .      .
 N5F      CAW    CAO    NAX    .
 N5F      CAV    CAW    HAV    .
 N5F      HAVB   CAV    .      .
 N5F      HAVA   CAV    .      .
 N5F      HAV    CAV    .      .
 N5F      NAX    CAW    CAY    .
 N5F      CAY    NAX    HAY    .
 N5F      HAY    CAY    .      .
 N5F      CAQ    CAP    CAR    .
 N5F      CAR    CAQ    OAS    .
 N5F      HAR    CAR    .      .
 N5F      HARA   CAR    .      .
 N5F      OAS    CAR    PAT    .
 N5F      PAT    OAS    OAU    .
 N5F      OAM    PAT    .      .
 N5F      OAZ    PAT    .      .
 N5F      OAU    PAT    .      END
 N5F      CAQ    CAY    .    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
 N5F      OAM    PAT       deloc       1.510    0.020
 N5F      OAZ    PAT       deloc       1.510    0.020
 N5F      OAU    PAT       deloc       1.510    0.020
 N5F      PAT    OAS       single      1.610    0.020
 N5F      OAS    CAR       single      1.426    0.020
 N5F      CAR    CAQ       single      1.511    0.020
 N5F      CAQ    CAY       double      1.390    0.020
 N5F      CAQ    CAP       single      1.487    0.020
 N5F      CAY    NAX       single      1.337    0.020
 N5F      NAX    CAW       double      1.350    0.020
 N5F      CAV    CAW       single      1.506    0.020
 N5F      CAW    CAO       single      1.487    0.020
 N5F      OAN    CAO       single      1.362    0.020
 N5F      CAO    CAP       double      1.487    0.020
 N5F      CAP    CAK       single      1.511    0.020
 N5F      CAK    N         single      1.450    0.020
 N5F      N      CA        single      1.450    0.020
 N5F      C      CA        single      1.500    0.020
 N5F      CA     CB        single      1.524    0.020
 N5F      OXT    C         deloc       1.250    0.020
 N5F      O      C         deloc       1.250    0.020
 N5F      CB     CAG       single      1.524    0.020
 N5F      CAG    CAH       single      1.524    0.020
 N5F      CAH    CAI       single      1.510    0.020
 N5F      OAB    CAI       deloc       1.250    0.020
 N5F      CAI    OAJ       deloc       1.250    0.020
 N5F      HAR    CAR       single      1.092    0.020
 N5F      HARA   CAR       single      1.092    0.020
 N5F      HAY    CAY       single      1.083    0.020
 N5F      HAV    CAV       single      1.059    0.020
 N5F      HAVA   CAV       single      1.059    0.020
 N5F      HAVB   CAV       single      1.059    0.020
 N5F      HOAN   OAN       single      0.967    0.020
 N5F      HAK    CAK       single      1.092    0.020
 N5F      HAKA   CAK       single      1.092    0.020
 N5F      HN     N         single      1.010    0.020
 N5F      HA     CA        single      1.099    0.020
 N5F      HB     CB        single      1.092    0.020
 N5F      HBA    CB        single      1.092    0.020
 N5F      HAG    CAG       single      1.092    0.020
 N5F      HAGA   CAG       single      1.092    0.020
 N5F      HAH    CAH       single      1.092    0.020
 N5F      HAHA   CAH       single      1.092    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
 N5F      OAJ    CAI    OAB     123.000    3.000
 N5F      OAJ    CAI    CAH     118.500    3.000
 N5F      OAB    CAI    CAH     118.500    3.000
 N5F      CAI    CAH    HAH     109.470    3.000
 N5F      CAI    CAH    HAHA    109.470    3.000
 N5F      CAI    CAH    CAG     109.470    3.000
 N5F      HAH    CAH    HAHA    107.900    3.000
 N5F      HAH    CAH    CAG     109.470    3.000
 N5F      HAHA   CAH    CAG     109.470    3.000
 N5F      CAH    CAG    HAG     109.470    3.000
 N5F      CAH    CAG    HAGA    109.470    3.000
 N5F      CAH    CAG    CB      111.000    3.000
 N5F      HAG    CAG    HAGA    107.900    3.000
 N5F      HAG    CAG    CB      109.470    3.000
 N5F      HAGA   CAG    CB      109.470    3.000
 N5F      CAG    CB     HB      109.470    3.000
 N5F      CAG    CB     HBA     109.470    3.000
 N5F      CAG    CB     CA      111.000    3.000
 N5F      HB     CB     HBA     107.900    3.000
 N5F      HB     CB     CA      109.470    3.000
 N5F      HBA    CB     CA      109.470    3.000
 N5F      CB     CA     HA      108.340    3.000
 N5F      CB     CA     C       109.470    3.000
 N5F      CB     CA     N       110.000    3.000
 N5F      HA     CA     C       108.810    3.000
 N5F      HA     CA     N       108.550    3.000
 N5F      C      CA     N       111.600    3.000
 N5F      CA     C      O       118.500    3.000
 N5F      CA     C      OXT     118.500    3.000
 N5F      O      C      OXT     123.000    3.000
 N5F      CA     N      HN      118.500    3.000
 N5F      CA     N      CAK     120.000    3.000
 N5F      HN     N      CAK     118.500    3.000
 N5F      N      CAK    HAK     109.470    3.000
 N5F      N      CAK    HAKA    109.470    3.000
 N5F      N      CAK    CAP     109.500    3.000
 N5F      HAK    CAK    HAKA    107.900    3.000
 N5F      HAK    CAK    CAP     109.470    3.000
 N5F      HAKA   CAK    CAP     109.470    3.000
 N5F      CAK    CAP    CAO     120.000    3.000
 N5F      CAK    CAP    CAQ     120.000    3.000
 N5F      CAO    CAP    CAQ     120.000    3.000
 N5F      CAP    CAO    OAN     120.000    3.000
 N5F      CAP    CAO    CAW     120.000    3.000
 N5F      OAN    CAO    CAW     120.000    3.000
 N5F      CAO    OAN    HOAN    109.470    3.000
 N5F      CAO    CAW    CAV     120.000    3.000
 N5F      CAO    CAW    NAX     120.000    3.000
 N5F      CAV    CAW    NAX     120.000    3.000
 N5F      CAW    CAV    HAVB    109.470    3.000
 N5F      CAW    CAV    HAVA    109.470    3.000
 N5F      CAW    CAV    HAV     109.470    3.000
 N5F      HAVB   CAV    HAVA    109.470    3.000
 N5F      HAVB   CAV    HAV     109.470    3.000
 N5F      HAVA   CAV    HAV     109.470    3.000
 N5F      CAW    NAX    CAY     120.000    3.000
 N5F      NAX    CAY    HAY     120.000    3.000
 N5F      NAX    CAY    CAQ     120.000    3.000
 N5F      HAY    CAY    CAQ     120.000    3.000
 N5F      CAP    CAQ    CAR     120.000    3.000
 N5F      CAP    CAQ    CAY     120.000    3.000
 N5F      CAR    CAQ    CAY     120.000    3.000
 N5F      CAQ    CAR    HAR     109.470    3.000
 N5F      CAQ    CAR    HARA    109.470    3.000
 N5F      CAQ    CAR    OAS     109.470    3.000
 N5F      HAR    CAR    HARA    107.900    3.000
 N5F      HAR    CAR    OAS     109.470    3.000
 N5F      HARA   CAR    OAS     109.470    3.000
 N5F      CAR    OAS    PAT     120.500    3.000
 N5F      OAS    PAT    OAM     108.200    3.000
 N5F      OAS    PAT    OAZ     108.200    3.000
 N5F      OAS    PAT    OAU     108.200    3.000
 N5F      OAM    PAT    OAZ     119.900    3.000
 N5F      OAM    PAT    OAU     119.900    3.000
 N5F      OAZ    PAT    OAU     119.900    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
 N5F      var_1    OAJ    CAI    CAH    CAG     -179.978   20.000   3
 N5F      var_2    CAI    CAH    CAG    CB       179.984   20.000   3
 N5F      var_3    CAH    CAG    CB     CA       179.976   20.000   3
 N5F      var_4    CAG    CB     CA     N        -64.985   20.000   3
 N5F      var_5    CB     CA     C      OXT      -59.996   20.000   3
 N5F      var_6    CB     CA     N      CAK      155.039   20.000   3
 N5F      var_7    CA     N      CAK    CAP      180.000   20.000   3
 N5F      var_8    N      CAK    CAP    CAQ       89.968   20.000   2
 N5F      CONST_1  CAK    CAP    CAO    CAW      180.000    0.000   0
 N5F      var_9    CAP    CAO    OAN    HOAN     -89.761   20.000   1
 N5F      CONST_2  CAP    CAO    CAW    NAX        0.000    0.000   0
 N5F      var_10   CAO    CAW    CAV    HAV      -90.021   20.000   1
 N5F      CONST_3  CAO    CAW    NAX    CAY        0.000    0.000   0
 N5F      CONST_4  CAW    NAX    CAY    CAQ        0.000    0.000   0
 N5F      CONST_5  CAK    CAP    CAQ    CAR        0.000    0.000   0
 N5F      CONST_6  CAP    CAQ    CAY    NAX        0.000    0.000   0
 N5F      var_11   CAP    CAQ    CAR    OAS      179.713   20.000   2
 N5F      var_12   CAQ    CAR    OAS    PAT      179.994   20.000   1
 N5F      var_13   CAR    OAS    PAT    OAU       55.002   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
 N5F      chir_01  CA     N      C      CB        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
 N5F      plan-1    CAQ       0.020
 N5F      plan-1    CAR       0.020
 N5F      plan-1    CAY       0.020
 N5F      plan-1    CAP       0.020
 N5F      plan-1    NAX       0.020
 N5F      plan-1    CAW       0.020
 N5F      plan-1    CAO       0.020
 N5F      plan-1    HAY       0.020
 N5F      plan-1    CAV       0.020
 N5F      plan-1    OAN       0.020
 N5F      plan-1    CAK       0.020
 N5F      plan-2    N         0.020
 N5F      plan-2    CAK       0.020
 N5F      plan-2    CA        0.020
 N5F      plan-2    HN        0.020
 N5F      plan-3    C         0.020
 N5F      plan-3    CA        0.020
 N5F      plan-3    OXT       0.020
 N5F      plan-3    O         0.020
 N5F      plan-4    CAI       0.020
 N5F      plan-4    CAH       0.020
 N5F      plan-4    OAB       0.020
 N5F      plan-4    OAJ       0.020
# ------------------------------------------------------
