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
AMJ      AMJ 'N~2~-acetyl-N-benzyl-O-methyl-L-seri' non-polymer        36  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMJ
#
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
 AMJ           OAC    O    O         0.000      0.000    0.000    0.000
 AMJ           CAO    C    C         0.000     -0.309   -0.015    1.173
 AMJ           CAB    C    CH3       0.000      0.757    0.068    2.234
 AMJ           HABB   H    H         0.000      1.580    0.625    1.867
 AMJ           HABA   H    H         0.000      0.364    0.546    3.095
 AMJ           HAB    H    H         0.000      1.079   -0.908    2.490
 AMJ           N      N    NH1       0.000     -1.606   -0.105    1.526
 AMJ           HN     H    H         0.000     -1.863   -0.118    2.503
 AMJ           CA     C    CH1       0.000     -2.643   -0.185    0.495
 AMJ           HA     H    H         0.000     -2.347    0.426   -0.370
 AMJ           CB     C    CH2       0.000     -2.814   -1.641    0.056
 AMJ           HB     H    H         0.000     -1.849   -2.040   -0.265
 AMJ           HBA    H    H         0.000     -3.521   -1.690   -0.775
 AMJ           OAN    O    O2        0.000     -3.308   -2.414    1.151
 AMJ           CAA    C    CH3       0.000     -3.505   -3.795    0.846
 AMJ           HAAB   H    H         0.000     -2.583   -4.227    0.551
 AMJ           HAAA   H    H         0.000     -3.871   -4.298    1.703
 AMJ           HAA    H    H         0.000     -4.205   -3.887    0.057
 AMJ           C      C    C         0.000     -3.947    0.327    1.051
 AMJ           O      O    O         0.000     -4.004    0.722    2.197
 AMJ           NAL    N    NH1       0.000     -5.050    0.343    0.277
 AMJ           HNAL   H    H         0.000     -5.002    0.015   -0.677
 AMJ           CAJ    C    CH2       0.000     -6.318    0.835    0.820
 AMJ           HAJ    H    H         0.000     -6.199    1.875    1.134
 AMJ           HAJA   H    H         0.000     -6.606    0.227    1.680
 AMJ           CAQ    C    CR6       0.000     -7.386    0.748   -0.240
 AMJ           CAH    C    CR16      0.000     -8.148   -0.399   -0.359
 AMJ           HAH    H    H         0.000     -7.978   -1.235    0.308
 AMJ           CAF    C    CR16      0.000     -9.128   -0.479   -1.330
 AMJ           HAF    H    H         0.000     -9.725   -1.378   -1.424
 AMJ           CAI    C    CR16      0.000     -7.603    1.814   -1.093
 AMJ           HAI    H    H         0.000     -7.006    2.712   -0.999
 AMJ           CAG    C    CR16      0.000     -8.583    1.734   -2.065
 AMJ           HAG    H    H         0.000     -8.752    2.568   -2.734
 AMJ           CAE    C    CR16      0.000     -9.347    0.587   -2.183
 AMJ           HAE    H    H         0.000    -10.116    0.524   -2.942
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
 AMJ      OAC    n/a    CAO    START
 AMJ      CAO    OAC    N      .
 AMJ      CAB    CAO    HAB    .
 AMJ      HABB   CAB    .      .
 AMJ      HABA   CAB    .      .
 AMJ      HAB    CAB    .      .
 AMJ      N      CAO    CA     .
 AMJ      HN     N      .      .
 AMJ      CA     N      C      .
 AMJ      HA     CA     .      .
 AMJ      CB     CA     OAN    .
 AMJ      HB     CB     .      .
 AMJ      HBA    CB     .      .
 AMJ      OAN    CB     CAA    .
 AMJ      CAA    OAN    HAA    .
 AMJ      HAAB   CAA    .      .
 AMJ      HAAA   CAA    .      .
 AMJ      HAA    CAA    .      .
 AMJ      C      CA     NAL    .
 AMJ      O      C      .      .
 AMJ      NAL    C      CAJ    .
 AMJ      HNAL   NAL    .      .
 AMJ      CAJ    NAL    CAQ    .
 AMJ      HAJ    CAJ    .      .
 AMJ      HAJA   CAJ    .      .
 AMJ      CAQ    CAJ    CAI    .
 AMJ      CAH    CAQ    CAF    .
 AMJ      HAH    CAH    .      .
 AMJ      CAF    CAH    HAF    .
 AMJ      HAF    CAF    .      .
 AMJ      CAI    CAQ    CAG    .
 AMJ      HAI    CAI    .      .
 AMJ      CAG    CAI    CAE    .
 AMJ      HAG    CAG    .      .
 AMJ      CAE    CAG    HAE    .
 AMJ      HAE    CAE    .      END
 AMJ      CAE    CAF    .    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
 AMJ      O      C         double      1.220    0.020
 AMJ      C      CA        single      1.500    0.020
 AMJ      NAL    C         single      1.330    0.020
 AMJ      CA     N         single      1.450    0.020
 AMJ      N      CAO       single      1.330    0.020
 AMJ      CB     CA        single      1.524    0.020
 AMJ      OAN    CB        single      1.426    0.020
 AMJ      CAA    OAN       single      1.426    0.020
 AMJ      CAB    CAO       single      1.500    0.020
 AMJ      CAO    OAC       double      1.220    0.020
 AMJ      CAE    CAF       double      1.390    0.020
 AMJ      CAE    CAG       single      1.390    0.020
 AMJ      CAF    CAH       single      1.390    0.020
 AMJ      CAG    CAI       double      1.390    0.020
 AMJ      CAH    CAQ       double      1.390    0.020
 AMJ      CAI    CAQ       single      1.390    0.020
 AMJ      CAJ    NAL       single      1.450    0.020
 AMJ      CAQ    CAJ       single      1.511    0.020
 AMJ      HN     N         single      1.010    0.020
 AMJ      HA     CA        single      1.099    0.020
 AMJ      HB     CB        single      1.092    0.020
 AMJ      HBA    CB        single      1.092    0.020
 AMJ      HAA    CAA       single      1.059    0.020
 AMJ      HAAA   CAA       single      1.059    0.020
 AMJ      HAAB   CAA       single      1.059    0.020
 AMJ      HAB    CAB       single      1.059    0.020
 AMJ      HABA   CAB       single      1.059    0.020
 AMJ      HABB   CAB       single      1.059    0.020
 AMJ      HAE    CAE       single      1.083    0.020
 AMJ      HAF    CAF       single      1.083    0.020
 AMJ      HAG    CAG       single      1.083    0.020
 AMJ      HAH    CAH       single      1.083    0.020
 AMJ      HAI    CAI       single      1.083    0.020
 AMJ      HAJ    CAJ       single      1.092    0.020
 AMJ      HAJA   CAJ       single      1.092    0.020
 AMJ      HNAL   NAL       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
 AMJ      OAC    CAO    CAB     123.000    3.000
 AMJ      OAC    CAO    N       123.000    3.000
 AMJ      CAB    CAO    N       116.500    3.000
 AMJ      CAO    CAB    HABB    109.470    3.000
 AMJ      CAO    CAB    HABA    109.470    3.000
 AMJ      CAO    CAB    HAB     109.470    3.000
 AMJ      HABB   CAB    HABA    109.470    3.000
 AMJ      HABB   CAB    HAB     109.470    3.000
 AMJ      HABA   CAB    HAB     109.470    3.000
 AMJ      CAO    N      HN      120.000    3.000
 AMJ      CAO    N      CA      121.500    3.000
 AMJ      HN     N      CA      118.500    3.000
 AMJ      N      CA     HA      108.550    3.000
 AMJ      N      CA     CB      110.000    3.000
 AMJ      N      CA     C       111.600    3.000
 AMJ      HA     CA     CB      108.340    3.000
 AMJ      HA     CA     C       108.810    3.000
 AMJ      CB     CA     C       109.470    3.000
 AMJ      CA     CB     HB      109.470    3.000
 AMJ      CA     CB     HBA     109.470    3.000
 AMJ      CA     CB     OAN     109.470    3.000
 AMJ      HB     CB     HBA     107.900    3.000
 AMJ      HB     CB     OAN     109.470    3.000
 AMJ      HBA    CB     OAN     109.470    3.000
 AMJ      CB     OAN    CAA     111.800    3.000
 AMJ      OAN    CAA    HAAB    109.470    3.000
 AMJ      OAN    CAA    HAAA    109.470    3.000
 AMJ      OAN    CAA    HAA     109.470    3.000
 AMJ      HAAB   CAA    HAAA    109.470    3.000
 AMJ      HAAB   CAA    HAA     109.470    3.000
 AMJ      HAAA   CAA    HAA     109.470    3.000
 AMJ      CA     C      O       120.500    3.000
 AMJ      CA     C      NAL     116.500    3.000
 AMJ      O      C      NAL     123.000    3.000
 AMJ      C      NAL    HNAL    120.000    3.000
 AMJ      C      NAL    CAJ     121.500    3.000
 AMJ      HNAL   NAL    CAJ     118.500    3.000
 AMJ      NAL    CAJ    HAJ     109.470    3.000
 AMJ      NAL    CAJ    HAJA    109.470    3.000
 AMJ      NAL    CAJ    CAQ     109.500    3.000
 AMJ      HAJ    CAJ    HAJA    107.900    3.000
 AMJ      HAJ    CAJ    CAQ     109.470    3.000
 AMJ      HAJA   CAJ    CAQ     109.470    3.000
 AMJ      CAJ    CAQ    CAH     120.000    3.000
 AMJ      CAJ    CAQ    CAI     120.000    3.000
 AMJ      CAH    CAQ    CAI     120.000    3.000
 AMJ      CAQ    CAH    HAH     120.000    3.000
 AMJ      CAQ    CAH    CAF     120.000    3.000
 AMJ      HAH    CAH    CAF     120.000    3.000
 AMJ      CAH    CAF    HAF     120.000    3.000
 AMJ      CAH    CAF    CAE     120.000    3.000
 AMJ      HAF    CAF    CAE     120.000    3.000
 AMJ      CAQ    CAI    HAI     120.000    3.000
 AMJ      CAQ    CAI    CAG     120.000    3.000
 AMJ      HAI    CAI    CAG     120.000    3.000
 AMJ      CAI    CAG    HAG     120.000    3.000
 AMJ      CAI    CAG    CAE     120.000    3.000
 AMJ      HAG    CAG    CAE     120.000    3.000
 AMJ      CAG    CAE    HAE     120.000    3.000
 AMJ      CAG    CAE    CAF     120.000    3.000
 AMJ      HAE    CAE    CAF     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
 AMJ      var_1    OAC    CAO    CAB    HAB      -89.998   20.000   1
 AMJ      CONST_1  OAC    CAO    N      CA         0.000    0.000   0
 AMJ      var_2    CAO    N      CA     C       -155.010   20.000   3
 AMJ      var_3    N      CA     CB     OAN       64.980   20.000   3
 AMJ      var_4    CA     CB     OAN    CAA     -179.998   20.000   1
 AMJ      var_5    CB     OAN    CAA    HAA      -59.979   20.000   1
 AMJ      var_6    N      CA     C      NAL     -179.697   20.000   3
 AMJ      CONST_2  CA     C      NAL    CAJ      180.000    0.000   0
 AMJ      var_7    C      NAL    CAJ    CAQ      179.985   20.000   3
 AMJ      var_8    NAL    CAJ    CAQ    CAI      -90.009   20.000   2
 AMJ      CONST_3  CAJ    CAQ    CAH    CAF      180.000    0.000   0
 AMJ      CONST_4  CAQ    CAH    CAF    CAE        0.000    0.000   0
 AMJ      CONST_5  CAJ    CAQ    CAI    CAG      180.000    0.000   0
 AMJ      CONST_6  CAQ    CAI    CAG    CAE        0.000    0.000   0
 AMJ      CONST_7  CAI    CAG    CAE    CAF        0.000    0.000   0
 AMJ      CONST_8  CAG    CAE    CAF    CAH        0.000    0.000   0
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
 AMJ      chir_01  CA     C      N      CB        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
 AMJ      plan-1    C         0.020
 AMJ      plan-1    O         0.020
 AMJ      plan-1    CA        0.020
 AMJ      plan-1    NAL       0.020
 AMJ      plan-1    HNAL      0.020
 AMJ      plan-2    N         0.020
 AMJ      plan-2    CA        0.020
 AMJ      plan-2    CAO       0.020
 AMJ      plan-2    HN        0.020
 AMJ      plan-3    CAE       0.020
 AMJ      plan-3    CAF       0.020
 AMJ      plan-3    CAG       0.020
 AMJ      plan-3    HAE       0.020
 AMJ      plan-3    CAH       0.020
 AMJ      plan-3    CAI       0.020
 AMJ      plan-3    CAQ       0.020
 AMJ      plan-3    HAF       0.020
 AMJ      plan-3    HAG       0.020
 AMJ      plan-3    HAH       0.020
 AMJ      plan-3    HAI       0.020
 AMJ      plan-3    CAJ       0.020
 AMJ      plan-4    NAL       0.020
 AMJ      plan-4    C         0.020
 AMJ      plan-4    CAJ       0.020
 AMJ      plan-4    HNAL      0.020
 AMJ      plan-5    CAO       0.020
 AMJ      plan-5    N         0.020
 AMJ      plan-5    CAB       0.020
 AMJ      plan-5    OAC       0.020
 AMJ      plan-5    HN        0.020
# ------------------------------------------------------
