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
G2N      G2N '"ethyl [(2R)-5-amino-2-methyl-3-phen' non-polymer        43  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G2N
#
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
 G2N           OAD    O    O         0.000      0.000    0.000    0.000
 G2N           CAQ    C    C         0.000      0.045   -1.191    0.238
 G2N           OAP    O    O2        0.000      1.234   -1.800    0.402
 G2N           CAK    C    CH2       0.000      2.420   -0.973    0.281
 G2N           HAK    H    H         0.000      2.389   -0.181    1.032
 G2N           H16    H    H         0.000      2.452   -0.528   -0.715
 G2N           CAA    C    CH3       0.000      3.667   -1.835    0.497
 G2N           H3     H    H         0.000      3.698   -2.605   -0.231
 G2N           HAAA   H    H         0.000      4.536   -1.234    0.408
 G2N           HAA    H    H         0.000      3.638   -2.268    1.464
 G2N           NAN    N    NH1       0.000     -1.096   -1.901    0.338
 G2N           HNAN   H    H         0.000     -1.058   -2.903    0.459
 G2N           CAU    C    CR6       0.000     -2.328   -1.254    0.274
 G2N           NAM    N    NRD6      0.000     -2.369    0.046    0.013
 G2N           CAS    C    CR6       0.000     -3.509    0.716   -0.065
 G2N           NAC    N    NH2       0.000     -3.495    2.076   -0.341
 G2N           HNAA   H    H         0.000     -4.364    2.600   -0.404
 G2N           HNAC   H    H         0.000     -2.617    2.566   -0.482
 G2N           CAW    C    CR66      0.000     -4.728    0.056    0.138
 G2N           NAL    N    NRD6      0.000     -5.916    0.716    0.076
 G2N           CAV    C    CR66      0.000     -4.710   -1.324    0.413
 G2N           CAJ    C    CR16      0.000     -3.494   -1.981    0.484
 G2N           HAJ    H    H         0.000     -3.452   -3.042    0.700
 G2N           NAO    N    NR16      0.000     -5.922   -1.981    0.603
 G2N           H18    H    H         0.000     -5.992   -2.827    1.202
 G2N           CAX    C    CH1       0.000     -7.101   -1.424   -0.082
 G2N           H19    H    H         0.000     -8.016   -1.782    0.411
 G2N           CAB    C    CH3       0.000     -7.101   -1.870   -1.545
 G2N           HABB   H    H         0.000     -7.949   -1.470   -2.038
 G2N           HABA   H    H         0.000     -6.221   -1.523   -2.021
 G2N           HAB    H    H         0.000     -7.133   -2.928   -1.593
 G2N           CAR    C    CR6       0.000     -7.045    0.080   -0.014
 G2N           CAT    C    CR6       0.000     -8.302    0.847   -0.048
 G2N           CAH    C    CR16      0.000     -9.527    0.185   -0.161
 G2N           HAH    H    H         0.000     -9.556   -0.896   -0.219
 G2N           CAF    C    CR16      0.000    -10.699    0.910   -0.198
 G2N           HAF    H    H         0.000    -11.649    0.398   -0.284
 G2N           CAI    C    CR16      0.000     -8.273    2.244    0.014
 G2N           HAI    H    H         0.000     -7.326    2.765    0.089
 G2N           CAG    C    CR16      0.000     -9.453    2.956   -0.020
 G2N           HAG    H    H         0.000     -9.433    4.037    0.036
 G2N           CAE    C    CR16      0.000    -10.663    2.292   -0.125
 G2N           HAE    H    H         0.000    -11.587    2.857   -0.150
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
 G2N      OAD    n/a    CAQ    START
 G2N      CAQ    OAD    NAN    .
 G2N      OAP    CAQ    CAK    .
 G2N      CAK    OAP    CAA    .
 G2N      HAK    CAK    .      .
 G2N      H16    CAK    .      .
 G2N      CAA    CAK    HAA    .
 G2N      H3     CAA    .      .
 G2N      HAAA   CAA    .      .
 G2N      HAA    CAA    .      .
 G2N      NAN    CAQ    CAU    .
 G2N      HNAN   NAN    .      .
 G2N      CAU    NAN    NAM    .
 G2N      NAM    CAU    CAS    .
 G2N      CAS    NAM    CAW    .
 G2N      NAC    CAS    HNAC   .
 G2N      HNAA   NAC    .      .
 G2N      HNAC   NAC    .      .
 G2N      CAW    CAS    CAV    .
 G2N      NAL    CAW    .      .
 G2N      CAV    CAW    NAO    .
 G2N      CAJ    CAV    HAJ    .
 G2N      HAJ    CAJ    .      .
 G2N      NAO    CAV    CAX    .
 G2N      H18    NAO    .      .
 G2N      CAX    NAO    CAR    .
 G2N      H19    CAX    .      .
 G2N      CAB    CAX    HAB    .
 G2N      HABB   CAB    .      .
 G2N      HABA   CAB    .      .
 G2N      HAB    CAB    .      .
 G2N      CAR    CAX    CAT    .
 G2N      CAT    CAR    CAI    .
 G2N      CAH    CAT    CAF    .
 G2N      HAH    CAH    .      .
 G2N      CAF    CAH    HAF    .
 G2N      HAF    CAF    .      .
 G2N      CAI    CAT    CAG    .
 G2N      HAI    CAI    .      .
 G2N      CAG    CAI    CAE    .
 G2N      HAG    CAG    .      .
 G2N      CAE    CAG    HAE    .
 G2N      HAE    CAE    .      END
 G2N      CAE    CAF    .    ADD
 G2N      CAJ    CAU    .    ADD
 G2N      NAL    CAR    .    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
 G2N      NAC    CAS       single      1.355    0.020
 G2N      CAE    CAF       single      1.390    0.020
 G2N      CAF    CAH       double      1.390    0.020
 G2N      CAE    CAG       double      1.390    0.020
 G2N      CAG    CAI       single      1.390    0.020
 G2N      CAI    CAT       double      1.390    0.020
 G2N      CAJ    CAU       single      1.390    0.020
 G2N      CAA    CAK       single      1.513    0.020
 G2N      NAL    CAW       single      1.350    0.020
 G2N      NAM    CAU       double      1.350    0.020
 G2N      NAN    CAQ       single      1.330    0.020
 G2N      NAO    CAV       single      1.337    0.020
 G2N      CAK    OAP       single      1.426    0.020
 G2N      CAQ    OAD       double      1.220    0.020
 G2N      OAP    CAQ       single      1.454    0.020
 G2N      NAL    CAR       double      1.350    0.020
 G2N      CAS    NAM       single      1.350    0.020
 G2N      CAH    CAT       single      1.390    0.020
 G2N      CAT    CAR       single      1.487    0.020
 G2N      CAU    NAN       single      1.350    0.020
 G2N      CAJ    CAV       double      1.390    0.020
 G2N      CAW    CAS       double      1.490    0.020
 G2N      CAV    CAW       single      1.490    0.020
 G2N      CAB    CAX       single      1.524    0.020
 G2N      CAX    NAO       single      1.465    0.020
 G2N      CAR    CAX       single      1.480    0.020
 G2N      HAA    CAA       single      1.059    0.020
 G2N      HAAA   CAA       single      1.059    0.020
 G2N      H3     CAA       single      1.059    0.020
 G2N      HAB    CAB       single      1.059    0.020
 G2N      HABA   CAB       single      1.059    0.020
 G2N      HABB   CAB       single      1.059    0.020
 G2N      HNAC   NAC       single      1.010    0.020
 G2N      HNAA   NAC       single      1.010    0.020
 G2N      HAE    CAE       single      1.083    0.020
 G2N      HAF    CAF       single      1.083    0.020
 G2N      HAG    CAG       single      1.083    0.020
 G2N      HAH    CAH       single      1.083    0.020
 G2N      HAI    CAI       single      1.083    0.020
 G2N      HAJ    CAJ       single      1.083    0.020
 G2N      HAK    CAK       single      1.092    0.020
 G2N      H16    CAK       single      1.092    0.020
 G2N      HNAN   NAN       single      1.010    0.020
 G2N      H18    NAO       single      1.040    0.020
 G2N      H19    CAX       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
 G2N      OAD    CAQ    OAP     119.000    3.000
 G2N      OAD    CAQ    NAN     123.000    3.000
 G2N      OAP    CAQ    NAN     118.000    3.000
 G2N      CAQ    OAP    CAK     120.000    3.000
 G2N      OAP    CAK    HAK     109.470    3.000
 G2N      OAP    CAK    H16     109.470    3.000
 G2N      OAP    CAK    CAA     109.470    3.000
 G2N      HAK    CAK    H16     107.900    3.000
 G2N      HAK    CAK    CAA     109.470    3.000
 G2N      H16    CAK    CAA     109.470    3.000
 G2N      CAK    CAA    H3      109.470    3.000
 G2N      CAK    CAA    HAAA    109.470    3.000
 G2N      CAK    CAA    HAA     109.470    3.000
 G2N      H3     CAA    HAAA    109.470    3.000
 G2N      H3     CAA    HAA     109.470    3.000
 G2N      HAAA   CAA    HAA     109.470    3.000
 G2N      CAQ    NAN    HNAN    120.000    3.000
 G2N      CAQ    NAN    CAU     120.000    3.000
 G2N      HNAN   NAN    CAU     120.000    3.000
 G2N      NAN    CAU    NAM     120.000    3.000
 G2N      NAN    CAU    CAJ     120.000    3.000
 G2N      NAM    CAU    CAJ     120.000    3.000
 G2N      CAU    NAM    CAS     120.000    3.000
 G2N      NAM    CAS    NAC     120.000    3.000
 G2N      NAM    CAS    CAW     120.000    3.000
 G2N      NAC    CAS    CAW     120.000    3.000
 G2N      CAS    NAC    HNAA    120.000    3.000
 G2N      CAS    NAC    HNAC    120.000    3.000
 G2N      HNAA   NAC    HNAC    120.000    3.000
 G2N      CAS    CAW    NAL     120.000    3.000
 G2N      CAS    CAW    CAV     120.000    3.000
 G2N      NAL    CAW    CAV     120.000    3.000
 G2N      CAW    NAL    CAR     120.000    3.000
 G2N      CAW    CAV    CAJ     120.000    3.000
 G2N      CAW    CAV    NAO     120.000    3.000
 G2N      CAJ    CAV    NAO     120.000    3.000
 G2N      CAV    CAJ    HAJ     120.000    3.000
 G2N      CAV    CAJ    CAU     120.000    3.000
 G2N      HAJ    CAJ    CAU     120.000    3.000
 G2N      CAV    NAO    H18     120.000    3.000
 G2N      CAV    NAO    CAX     120.000    3.000
 G2N      H18    NAO    CAX     120.000    3.000
 G2N      NAO    CAX    H19     109.500    3.000
 G2N      NAO    CAX    CAB     109.500    3.000
 G2N      NAO    CAX    CAR     109.500    3.000
 G2N      H19    CAX    CAB     108.340    3.000
 G2N      H19    CAX    CAR     109.470    3.000
 G2N      CAB    CAX    CAR     109.470    3.000
 G2N      CAX    CAB    HABB    109.470    3.000
 G2N      CAX    CAB    HABA    109.470    3.000
 G2N      CAX    CAB    HAB     109.470    3.000
 G2N      HABB   CAB    HABA    109.470    3.000
 G2N      HABB   CAB    HAB     109.470    3.000
 G2N      HABA   CAB    HAB     109.470    3.000
 G2N      CAX    CAR    CAT     120.000    3.000
 G2N      CAX    CAR    NAL     120.000    3.000
 G2N      CAT    CAR    NAL     120.000    3.000
 G2N      CAR    CAT    CAH     120.000    3.000
 G2N      CAR    CAT    CAI     120.000    3.000
 G2N      CAH    CAT    CAI     120.000    3.000
 G2N      CAT    CAH    HAH     120.000    3.000
 G2N      CAT    CAH    CAF     120.000    3.000
 G2N      HAH    CAH    CAF     120.000    3.000
 G2N      CAH    CAF    HAF     120.000    3.000
 G2N      CAH    CAF    CAE     120.000    3.000
 G2N      HAF    CAF    CAE     120.000    3.000
 G2N      CAT    CAI    HAI     120.000    3.000
 G2N      CAT    CAI    CAG     120.000    3.000
 G2N      HAI    CAI    CAG     120.000    3.000
 G2N      CAI    CAG    HAG     120.000    3.000
 G2N      CAI    CAG    CAE     120.000    3.000
 G2N      HAG    CAG    CAE     120.000    3.000
 G2N      CAG    CAE    HAE     120.000    3.000
 G2N      CAG    CAE    CAF     120.000    3.000
 G2N      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
 G2N      var_1    OAD    CAQ    OAP    CAK       -0.017   20.000   1
 G2N      var_2    CAQ    OAP    CAK    CAA     -179.959   20.000   1
 G2N      var_3    OAP    CAK    CAA    HAA      -60.068   20.000   3
 G2N      CONST_1  OAD    CAQ    NAN    CAU        0.000    0.000   0
 G2N      var_4    CAQ    NAN    CAU    NAM        5.112   20.000   1
 G2N      CONST_2  NAN    CAU    NAM    CAS      180.000    0.000   0
 G2N      CONST_3  CAU    NAM    CAS    CAW        0.000    0.000   0
 G2N      CONST_4  NAM    CAS    NAC    HNAC      -0.052    0.000   0
 G2N      CONST_5  NAM    CAS    CAW    CAV        0.000    0.000   0
 G2N      CONST_6  CAS    CAW    NAL    CAR      180.000    0.000   0
 G2N      CONST_7  CAW    NAL    CAR    CAX        0.000    0.000   0
 G2N      CONST_8  CAS    CAW    CAV    NAO      180.000    0.000   0
 G2N      CONST_9  CAW    CAV    CAJ    CAU        0.000    0.000   0
 G2N      CONST_10 CAV    CAJ    CAU    NAN      180.000    0.000   0
 G2N      CONST_11 CAW    CAV    NAO    CAX       30.000    0.000   0
 G2N      CONST_12 CAV    NAO    CAX    CAR      -30.000    0.000   0
 G2N      var_5    NAO    CAX    CAB    HAB       60.029   20.000   3
 G2N      CONST_13 NAO    CAX    CAR    CAT     -150.000    0.000   0
 G2N      CONST_14 CAX    CAR    CAT    CAI      180.000    0.000   0
 G2N      CONST_15 CAR    CAT    CAH    CAF      180.000    0.000   0
 G2N      CONST_16 CAT    CAH    CAF    CAE        0.000    0.000   0
 G2N      CONST_17 CAR    CAT    CAI    CAG      180.000    0.000   0
 G2N      CONST_18 CAT    CAI    CAG    CAE        0.000    0.000   0
 G2N      CONST_19 CAI    CAG    CAE    CAF        0.000    0.000   0
 G2N      CONST_20 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
 G2N      chir_01  CAX    CAB    NAO    CAR       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
 G2N      plan-1    NAC       0.020
 G2N      plan-1    CAS       0.020
 G2N      plan-1    HNAC      0.020
 G2N      plan-1    HNAA      0.020
 G2N      plan-2    CAE       0.020
 G2N      plan-2    CAF       0.020
 G2N      plan-2    CAG       0.020
 G2N      plan-2    HAE       0.020
 G2N      plan-2    CAH       0.020
 G2N      plan-2    CAI       0.020
 G2N      plan-2    CAT       0.020
 G2N      plan-2    HAF       0.020
 G2N      plan-2    HAG       0.020
 G2N      plan-2    HAH       0.020
 G2N      plan-2    HAI       0.020
 G2N      plan-2    CAR       0.020
 G2N      plan-3    CAJ       0.020
 G2N      plan-3    CAU       0.020
 G2N      plan-3    CAV       0.020
 G2N      plan-3    HAJ       0.020
 G2N      plan-3    NAM       0.020
 G2N      plan-3    CAS       0.020
 G2N      plan-3    NAC       0.020
 G2N      plan-3    CAW       0.020
 G2N      plan-3    NAN       0.020
 G2N      plan-3    NAO       0.020
 G2N      plan-3    NAL       0.020
 G2N      plan-3    CAR       0.020
 G2N      plan-3    CAX       0.020
 G2N      plan-3    H18       0.020
 G2N      plan-3    CAT       0.020
 G2N      plan-3    HNAA      0.020
 G2N      plan-3    HNAC      0.020
 G2N      plan-3    HNAN      0.020
 G2N      plan-4    NAN       0.020
 G2N      plan-4    CAQ       0.020
 G2N      plan-4    CAU       0.020
 G2N      plan-4    HNAN      0.020
 G2N      plan-5    CAQ       0.020
 G2N      plan-5    OAD       0.020
 G2N      plan-5    NAN       0.020
 G2N      plan-5    OAP       0.020
 G2N      plan-5    HNAN      0.020
# ------------------------------------------------------
