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
EMN      EMN '(2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-' non-polymer        37  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EMN
#
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
 EMN           NAD    N    NH2       0.000      0.000    0.000    0.000
 EMN           HNAD   H    H         0.000     -0.447    0.228   -0.880
 EMN           HNAA   H    H         0.000      0.840   -0.566   -0.002
 EMN           CAM    C    CH1       0.000     -0.564    0.486    1.267
 EMN           HAM    H    H         0.000     -0.759   -0.367    1.932
 EMN           CAB    C    CH3       0.000      0.429    1.437    1.936
 EMN           HABB   H    H         0.000      0.022    1.788    2.850
 EMN           HABA   H    H         0.000      1.336    0.925    2.128
 EMN           HAB    H    H         0.000      0.617    2.260    1.297
 EMN           CAG    C    CH2       0.000     -1.874    1.226    0.990
 EMN           HAG    H    H         0.000     -1.695    2.019    0.261
 EMN           HAGA   H    H         0.000     -2.247    1.664    1.918
 EMN           OAL    O    O2        0.000     -2.840    0.309    0.472
 EMN           CAI    C    CH2       0.000     -4.106    0.903    0.179
 EMN           HAI    H    H         0.000     -3.975    1.691   -0.566
 EMN           HAIA   H    H         0.000     -4.526    1.334    1.091
 EMN           CAN    C    CH1       0.000     -5.057   -0.165   -0.367
 EMN           HAN    H    H         0.000     -5.119   -0.999    0.346
 EMN           CAC    C    CH3       0.000     -4.530   -0.679   -1.708
 EMN           HACB   H    H         0.000     -3.567   -1.100   -1.573
 EMN           HACA   H    H         0.000     -5.187   -1.419   -2.086
 EMN           HAC    H    H         0.000     -4.470    0.124   -2.397
 EMN           CAH    C    CH2       0.000     -6.447    0.442   -0.564
 EMN           HAH    H    H         0.000     -6.402    1.212   -1.337
 EMN           HAHA   H    H         0.000     -6.784    0.889    0.374
 EMN           OAK    O    O2        0.000     -7.361   -0.581   -0.962
 EMN           CAF    C    CH2       0.000     -8.697   -0.118   -1.173
 EMN           HAF    H    H         0.000     -8.698    0.640   -1.959
 EMN           HAFA   H    H         0.000     -9.081    0.317   -0.248
 EMN           CAE    C    CH2       0.000     -9.583   -1.292   -1.592
 EMN           HAE    H    H         0.000     -9.149   -1.781   -2.467
 EMN           HAEA   H    H         0.000    -10.581   -0.923   -1.841
 EMN           OAJ    O    O2        0.000     -9.674   -2.229   -0.518
 EMN           CAA    C    CH3       0.000    -10.485   -3.371   -0.808
 EMN           HAAB   H    H         0.000    -10.502   -4.015    0.032
 EMN           HAAA   H    H         0.000    -11.471   -3.056   -1.032
 EMN           HAA    H    H         0.000    -10.083   -3.888   -1.641
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
 EMN      NAD    n/a    CAM    START
 EMN      HNAD   NAD    .      .
 EMN      HNAA   NAD    .      .
 EMN      CAM    NAD    CAG    .
 EMN      HAM    CAM    .      .
 EMN      CAB    CAM    HAB    .
 EMN      HABB   CAB    .      .
 EMN      HABA   CAB    .      .
 EMN      HAB    CAB    .      .
 EMN      CAG    CAM    OAL    .
 EMN      HAG    CAG    .      .
 EMN      HAGA   CAG    .      .
 EMN      OAL    CAG    CAI    .
 EMN      CAI    OAL    CAN    .
 EMN      HAI    CAI    .      .
 EMN      HAIA   CAI    .      .
 EMN      CAN    CAI    CAH    .
 EMN      HAN    CAN    .      .
 EMN      CAC    CAN    HAC    .
 EMN      HACB   CAC    .      .
 EMN      HACA   CAC    .      .
 EMN      HAC    CAC    .      .
 EMN      CAH    CAN    OAK    .
 EMN      HAH    CAH    .      .
 EMN      HAHA   CAH    .      .
 EMN      OAK    CAH    CAF    .
 EMN      CAF    OAK    CAE    .
 EMN      HAF    CAF    .      .
 EMN      HAFA   CAF    .      .
 EMN      CAE    CAF    OAJ    .
 EMN      HAE    CAE    .      .
 EMN      HAEA   CAE    .      .
 EMN      OAJ    CAE    CAA    .
 EMN      CAA    OAJ    HAA    .
 EMN      HAAB   CAA    .      .
 EMN      HAAA   CAA    .      .
 EMN      HAA    CAA    .      END
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
 EMN      CAA    OAJ       single      1.426    0.020
 EMN      CAB    CAM       single      1.524    0.020
 EMN      CAC    CAN       single      1.524    0.020
 EMN      CAM    NAD       single      1.450    0.020
 EMN      CAE    CAF       single      1.524    0.020
 EMN      OAJ    CAE       single      1.426    0.020
 EMN      CAF    OAK       single      1.426    0.020
 EMN      OAL    CAG       single      1.426    0.020
 EMN      CAG    CAM       single      1.524    0.020
 EMN      OAK    CAH       single      1.426    0.020
 EMN      CAH    CAN       single      1.524    0.020
 EMN      CAI    OAL       single      1.426    0.020
 EMN      CAN    CAI       single      1.524    0.020
 EMN      HAA    CAA       single      1.059    0.020
 EMN      HAAA   CAA       single      1.059    0.020
 EMN      HAAB   CAA       single      1.059    0.020
 EMN      HAB    CAB       single      1.059    0.020
 EMN      HABA   CAB       single      1.059    0.020
 EMN      HABB   CAB       single      1.059    0.020
 EMN      HAC    CAC       single      1.059    0.020
 EMN      HACA   CAC       single      1.059    0.020
 EMN      HACB   CAC       single      1.059    0.020
 EMN      HNAD   NAD       single      1.010    0.020
 EMN      HNAA   NAD       single      1.010    0.020
 EMN      HAE    CAE       single      1.092    0.020
 EMN      HAEA   CAE       single      1.092    0.020
 EMN      HAF    CAF       single      1.092    0.020
 EMN      HAFA   CAF       single      1.092    0.020
 EMN      HAG    CAG       single      1.092    0.020
 EMN      HAGA   CAG       single      1.092    0.020
 EMN      HAH    CAH       single      1.092    0.020
 EMN      HAHA   CAH       single      1.092    0.020
 EMN      HAI    CAI       single      1.092    0.020
 EMN      HAIA   CAI       single      1.092    0.020
 EMN      HAM    CAM       single      1.099    0.020
 EMN      HAN    CAN       single      1.099    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
 EMN      HNAD   NAD    HNAA    120.000    3.000
 EMN      HNAD   NAD    CAM     120.000    3.000
 EMN      HNAA   NAD    CAM     120.000    3.000
 EMN      NAD    CAM    HAM     109.470    3.000
 EMN      NAD    CAM    CAB     109.470    3.000
 EMN      NAD    CAM    CAG     109.470    3.000
 EMN      HAM    CAM    CAB     108.340    3.000
 EMN      HAM    CAM    CAG     108.340    3.000
 EMN      CAB    CAM    CAG     111.000    3.000
 EMN      CAM    CAB    HABB    109.470    3.000
 EMN      CAM    CAB    HABA    109.470    3.000
 EMN      CAM    CAB    HAB     109.470    3.000
 EMN      HABB   CAB    HABA    109.470    3.000
 EMN      HABB   CAB    HAB     109.470    3.000
 EMN      HABA   CAB    HAB     109.470    3.000
 EMN      CAM    CAG    HAG     109.470    3.000
 EMN      CAM    CAG    HAGA    109.470    3.000
 EMN      CAM    CAG    OAL     109.470    3.000
 EMN      HAG    CAG    HAGA    107.900    3.000
 EMN      HAG    CAG    OAL     109.470    3.000
 EMN      HAGA   CAG    OAL     109.470    3.000
 EMN      CAG    OAL    CAI     111.800    3.000
 EMN      OAL    CAI    HAI     109.470    3.000
 EMN      OAL    CAI    HAIA    109.470    3.000
 EMN      OAL    CAI    CAN     109.470    3.000
 EMN      HAI    CAI    HAIA    107.900    3.000
 EMN      HAI    CAI    CAN     109.470    3.000
 EMN      HAIA   CAI    CAN     109.470    3.000
 EMN      CAI    CAN    HAN     108.340    3.000
 EMN      CAI    CAN    CAC     111.000    3.000
 EMN      CAI    CAN    CAH     109.470    3.000
 EMN      HAN    CAN    CAC     108.340    3.000
 EMN      HAN    CAN    CAH     108.340    3.000
 EMN      CAC    CAN    CAH     111.000    3.000
 EMN      CAN    CAC    HACB    109.470    3.000
 EMN      CAN    CAC    HACA    109.470    3.000
 EMN      CAN    CAC    HAC     109.470    3.000
 EMN      HACB   CAC    HACA    109.470    3.000
 EMN      HACB   CAC    HAC     109.470    3.000
 EMN      HACA   CAC    HAC     109.470    3.000
 EMN      CAN    CAH    HAH     109.470    3.000
 EMN      CAN    CAH    HAHA    109.470    3.000
 EMN      CAN    CAH    OAK     109.470    3.000
 EMN      HAH    CAH    HAHA    107.900    3.000
 EMN      HAH    CAH    OAK     109.470    3.000
 EMN      HAHA   CAH    OAK     109.470    3.000
 EMN      CAH    OAK    CAF     111.800    3.000
 EMN      OAK    CAF    HAF     109.470    3.000
 EMN      OAK    CAF    HAFA    109.470    3.000
 EMN      OAK    CAF    CAE     109.470    3.000
 EMN      HAF    CAF    HAFA    107.900    3.000
 EMN      HAF    CAF    CAE     109.470    3.000
 EMN      HAFA   CAF    CAE     109.470    3.000
 EMN      CAF    CAE    HAE     109.470    3.000
 EMN      CAF    CAE    HAEA    109.470    3.000
 EMN      CAF    CAE    OAJ     109.470    3.000
 EMN      HAE    CAE    HAEA    107.900    3.000
 EMN      HAE    CAE    OAJ     109.470    3.000
 EMN      HAEA   CAE    OAJ     109.470    3.000
 EMN      CAE    OAJ    CAA     111.800    3.000
 EMN      OAJ    CAA    HAAB    109.470    3.000
 EMN      OAJ    CAA    HAAA    109.470    3.000
 EMN      OAJ    CAA    HAA     109.470    3.000
 EMN      HAAB   CAA    HAAA    109.470    3.000
 EMN      HAAB   CAA    HAA     109.470    3.000
 EMN      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
 EMN      var_1    HNAA   NAD    CAM    CAG     -176.078   20.000   1
 EMN      var_2    NAD    CAM    CAB    HAB       60.004   20.000   3
 EMN      var_3    NAD    CAM    CAG    OAL       64.982   20.000   3
 EMN      var_4    CAM    CAG    OAL    CAI      179.972   20.000   1
 EMN      var_5    CAG    OAL    CAI    CAN      179.960   20.000   1
 EMN      var_6    OAL    CAI    CAN    CAH      175.006   20.000   3
 EMN      var_7    CAI    CAN    CAC    HAC      -60.024   20.000   3
 EMN      var_8    CAI    CAN    CAH    OAK     -174.970   20.000   3
 EMN      var_9    CAN    CAH    OAK    CAF      179.989   20.000   1
 EMN      var_10   CAH    OAK    CAF    CAE     -179.984   20.000   1
 EMN      var_11   OAK    CAF    CAE    OAJ       65.010   20.000   3
 EMN      var_12   CAF    CAE    OAJ    CAA     -179.998   20.000   1
 EMN      var_13   CAE    OAJ    CAA    HAA       59.967   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
 EMN      chir_01  CAM    CAB    NAD    CAG       positiv
 EMN      chir_02  CAN    CAC    CAH    CAI       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
 EMN      plan-1    NAD       0.020
 EMN      plan-1    CAM       0.000
 EMN      plan-1    HNAD      0.000
 EMN      plan-1    HNAA      0.000
# ------------------------------------------------------
