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
AXA      AXA '(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-' non-polymer        54  33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXA
#
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
 AXA           OAB    O    O         0.000      0.000    0.000    0.000
 AXA           CAU    C    C         0.000     -0.387    0.372   -1.088
 AXA           N5     N    NH2       0.000      0.073    1.526   -1.609
 AXA           HN5A   H    H         0.000      0.742    2.088   -1.097
 AXA           HN5    H    H         0.000     -0.248    1.840   -2.517
 AXA           CAN    C    CH2       0.000     -1.383   -0.457   -1.856
 AXA           HAN    H    H         0.000     -0.948   -0.753   -2.813
 AXA           HANA   H    H         0.000     -2.285    0.132   -2.035
 AXA           CBG    C    CH1       0.000     -1.740   -1.707   -1.048
 AXA           HBG    H    H         0.000     -1.324   -1.621   -0.035
 AXA           CBC    C    CR5       0.000     -3.255   -1.849   -0.968
 AXA           CAK    C    CH2       0.000     -1.163   -2.944   -1.738
 AXA           HAK    H    H         0.000     -0.074   -2.932   -1.661
 AXA           HAKA   H    H         0.000     -1.452   -2.945   -2.791
 AXA           CAI    C    CH2       0.000     -1.711   -4.201   -1.054
 AXA           HAI    H    H         0.000     -1.591   -4.114    0.028
 AXA           HAIA   H    H         0.000     -1.169   -5.079   -1.410
 AXA           CAJ    C    CH2       0.000     -3.197   -4.343   -1.394
 AXA           HAJ    H    H         0.000     -3.645   -5.123   -0.775
 AXA           HAJA   H    H         0.000     -3.312   -4.606   -2.448
 AXA           CBA    C    CR5       0.000     -3.888   -3.020   -1.122
 AXA           SAT    S    S2        0.000     -5.627   -2.814   -0.977
 AXA           CBE    C    CR56      0.000     -5.455   -1.089   -0.692
 AXA           N3     N    NRD6      0.000     -6.376   -0.136   -0.468
 AXA           CBF    C    CR56      0.000     -4.104   -0.752   -0.725
 AXA           CBD    C    CR6       0.000     -3.752    0.668   -0.511
 AXA           OAE    O    O         0.000     -2.590    1.036   -0.532
 AXA           N4     N    NR16      0.000     -4.754    1.545   -0.295
 AXA           HN4    H    H         0.000     -4.539    2.551   -0.142
 AXA           CBB    C    CR6       0.000     -6.052    1.113   -0.276
 AXA           CAW    C    C         0.000     -7.130    2.100   -0.034
 AXA           OAD    O    O         0.000     -6.852    3.270    0.147
 AXA           N2     N    NH1       0.000     -8.417    1.702   -0.017
 AXA           HN2    H    H         0.000     -8.647    0.730   -0.168
 AXA           CAL    C    CH2       0.000     -9.483    2.678    0.222
 AXA           HAL    H    H         0.000     -9.454    3.445   -0.555
 AXA           HALA   H    H         0.000     -9.336    3.145    1.199
 AXA           CAX    C    CR6       0.000    -10.818    1.981    0.192
 AXA           CAH    C    CR16      0.000    -11.350    1.461    1.359
 AXA           HAH    H    H         0.000    -10.808    1.554    2.292
 AXA           CAF    C    CR16      0.000    -11.508    1.865   -1.000
 AXA           HAF    H    H         0.000    -11.087    2.276   -1.909
 AXA           CAG    C    CR16      0.000    -12.735    1.226   -1.036
 AXA           HAG    H    H         0.000    -13.273    1.137   -1.971
 AXA           CAZ    C    CR6       0.000    -13.274    0.702    0.127
 AXA           CAY    C    CR6       0.000    -12.578    0.820    1.329
 AXA           OAS    O    O2        0.000    -14.478    0.072    0.110
 AXA           CAM    C    CH2       0.000    -14.652   -1.007    1.034
 AXA           HAM    H    H         0.000    -14.085   -1.874    0.688
 AXA           HAMA   H    H         0.000    -15.711   -1.266    1.093
 AXA           CAV    C    C         0.000    -14.158   -0.591    2.395
 AXA           OAC    O    O         0.000    -14.677   -1.043    3.395
 AXA           N1     N    NH1       0.000    -13.136    0.286    2.500
 AXA           HN1    H    H         0.000    -12.779    0.554    3.406
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
 AXA      OAB    n/a    CAU    START
 AXA      CAU    OAB    CAN    .
 AXA      N5     CAU    HN5    .
 AXA      HN5A   N5     .      .
 AXA      HN5    N5     .      .
 AXA      CAN    CAU    CBG    .
 AXA      HAN    CAN    .      .
 AXA      HANA   CAN    .      .
 AXA      CBG    CAN    CAK    .
 AXA      HBG    CBG    .      .
 AXA      CBC    CBG    .      .
 AXA      CAK    CBG    CAI    .
 AXA      HAK    CAK    .      .
 AXA      HAKA   CAK    .      .
 AXA      CAI    CAK    CAJ    .
 AXA      HAI    CAI    .      .
 AXA      HAIA   CAI    .      .
 AXA      CAJ    CAI    CBA    .
 AXA      HAJ    CAJ    .      .
 AXA      HAJA   CAJ    .      .
 AXA      CBA    CAJ    SAT    .
 AXA      SAT    CBA    CBE    .
 AXA      CBE    SAT    CBF    .
 AXA      N3     CBE    .      .
 AXA      CBF    CBE    CBD    .
 AXA      CBD    CBF    N4     .
 AXA      OAE    CBD    .      .
 AXA      N4     CBD    CBB    .
 AXA      HN4    N4     .      .
 AXA      CBB    N4     CAW    .
 AXA      CAW    CBB    N2     .
 AXA      OAD    CAW    .      .
 AXA      N2     CAW    CAL    .
 AXA      HN2    N2     .      .
 AXA      CAL    N2     CAX    .
 AXA      HAL    CAL    .      .
 AXA      HALA   CAL    .      .
 AXA      CAX    CAL    CAF    .
 AXA      CAH    CAX    HAH    .
 AXA      HAH    CAH    .      .
 AXA      CAF    CAX    CAG    .
 AXA      HAF    CAF    .      .
 AXA      CAG    CAF    CAZ    .
 AXA      HAG    CAG    .      .
 AXA      CAZ    CAG    OAS    .
 AXA      CAY    CAZ    .      .
 AXA      OAS    CAZ    CAM    .
 AXA      CAM    OAS    CAV    .
 AXA      HAM    CAM    .      .
 AXA      HAMA   CAM    .      .
 AXA      CAV    CAM    N1     .
 AXA      OAC    CAV    .      .
 AXA      N1     CAV    HN1    .
 AXA      HN1    N1     .      END
 AXA      CAH    CAY    .    ADD
 AXA      CAY    N1     .    ADD
 AXA      CBB    N3     .    ADD
 AXA      CBF    CBC    .    ADD
 AXA      CBC    CBA    .    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
 AXA      CAH    CAY       double      1.390    0.020
 AXA      CAH    CAX       single      1.390    0.020
 AXA      CAY    N1        single      1.350    0.020
 AXA      CAY    CAZ       single      1.487    0.020
 AXA      N1     CAV       single      1.330    0.020
 AXA      OAC    CAV       double      1.220    0.020
 AXA      CAV    CAM       single      1.510    0.020
 AXA      CAM    OAS       single      1.426    0.020
 AXA      OAS    CAZ       single      1.370    0.020
 AXA      CAZ    CAG       double      1.390    0.020
 AXA      CAG    CAF       single      1.390    0.020
 AXA      CAF    CAX       double      1.390    0.020
 AXA      CAX    CAL       single      1.511    0.020
 AXA      CAL    N2        single      1.450    0.020
 AXA      N2     CAW       single      1.330    0.020
 AXA      OAD    CAW       double      1.220    0.020
 AXA      CAW    CBB       single      1.500    0.020
 AXA      CBB    N3        double      1.350    0.020
 AXA      CBB    N4        single      1.337    0.020
 AXA      N3     CBE       single      1.355    0.020
 AXA      N4     CBD       single      1.337    0.020
 AXA      OAE    CBD       double      1.250    0.020
 AXA      CBD    CBF       single      1.490    0.020
 AXA      CBF    CBC       single      1.490    0.020
 AXA      CBF    CBE       double      1.490    0.020
 AXA      CBC    CBA       double      1.490    0.020
 AXA      CBC    CBG       single      1.480    0.020
 AXA      CBE    SAT       single      1.695    0.020
 AXA      SAT    CBA       single      1.745    0.020
 AXA      CBA    CAJ       single      1.510    0.020
 AXA      CAJ    CAI       single      1.524    0.020
 AXA      CAI    CAK       single      1.524    0.020
 AXA      CAK    CBG       single      1.524    0.020
 AXA      CBG    CAN       single      1.524    0.020
 AXA      CAN    CAU       single      1.510    0.020
 AXA      CAU    OAB       double      1.220    0.020
 AXA      N5     CAU       single      1.332    0.020
 AXA      HAH    CAH       single      1.083    0.020
 AXA      HN1    N1        single      1.010    0.020
 AXA      HAM    CAM       single      1.092    0.020
 AXA      HAMA   CAM       single      1.092    0.020
 AXA      HAG    CAG       single      1.083    0.020
 AXA      HAF    CAF       single      1.083    0.020
 AXA      HAL    CAL       single      1.092    0.020
 AXA      HALA   CAL       single      1.092    0.020
 AXA      HN2    N2        single      1.010    0.020
 AXA      HN4    N4        single      1.040    0.020
 AXA      HAJ    CAJ       single      1.092    0.020
 AXA      HAJA   CAJ       single      1.092    0.020
 AXA      HAI    CAI       single      1.092    0.020
 AXA      HAIA   CAI       single      1.092    0.020
 AXA      HAK    CAK       single      1.092    0.020
 AXA      HAKA   CAK       single      1.092    0.020
 AXA      HBG    CBG       single      1.099    0.020
 AXA      HAN    CAN       single      1.092    0.020
 AXA      HANA   CAN       single      1.092    0.020
 AXA      HN5    N5        single      1.010    0.020
 AXA      HN5A   N5        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
 AXA      OAB    CAU    N5      123.000    3.000
 AXA      OAB    CAU    CAN     120.500    3.000
 AXA      N5     CAU    CAN     116.500    3.000
 AXA      CAU    N5     HN5A    120.000    3.000
 AXA      CAU    N5     HN5     120.000    3.000
 AXA      HN5A   N5     HN5     120.000    3.000
 AXA      CAU    CAN    HAN     109.470    3.000
 AXA      CAU    CAN    HANA    109.470    3.000
 AXA      CAU    CAN    CBG     109.470    3.000
 AXA      HAN    CAN    HANA    107.900    3.000
 AXA      HAN    CAN    CBG     109.470    3.000
 AXA      HANA   CAN    CBG     109.470    3.000
 AXA      CAN    CBG    HBG     108.340    3.000
 AXA      CAN    CBG    CBC     109.470    3.000
 AXA      CAN    CBG    CAK     109.470    3.000
 AXA      HBG    CBG    CBC     109.470    3.000
 AXA      HBG    CBG    CAK     108.340    3.000
 AXA      CBC    CBG    CAK     109.470    3.000
 AXA      CBG    CBC    CBF     108.000    3.000
 AXA      CBG    CBC    CBA     126.000    3.000
 AXA      CBF    CBC    CBA     108.000    3.000
 AXA      CBG    CAK    HAK     109.470    3.000
 AXA      CBG    CAK    HAKA    109.470    3.000
 AXA      CBG    CAK    CAI     111.000    3.000
 AXA      HAK    CAK    HAKA    107.900    3.000
 AXA      HAK    CAK    CAI     109.470    3.000
 AXA      HAKA   CAK    CAI     109.470    3.000
 AXA      CAK    CAI    HAI     109.470    3.000
 AXA      CAK    CAI    HAIA    109.470    3.000
 AXA      CAK    CAI    CAJ     111.000    3.000
 AXA      HAI    CAI    HAIA    107.900    3.000
 AXA      HAI    CAI    CAJ     109.470    3.000
 AXA      HAIA   CAI    CAJ     109.470    3.000
 AXA      CAI    CAJ    HAJ     109.470    3.000
 AXA      CAI    CAJ    HAJA    109.470    3.000
 AXA      CAI    CAJ    CBA     109.470    3.000
 AXA      HAJ    CAJ    HAJA    107.900    3.000
 AXA      HAJ    CAJ    CBA     109.470    3.000
 AXA      HAJA   CAJ    CBA     109.470    3.000
 AXA      CAJ    CBA    SAT     108.000    3.000
 AXA      CAJ    CBA    CBC     126.000    3.000
 AXA      SAT    CBA    CBC     108.000    3.000
 AXA      CBA    SAT    CBE      91.768    3.000
 AXA      SAT    CBE    N3      120.000    3.000
 AXA      SAT    CBE    CBF     120.000    3.000
 AXA      N3     CBE    CBF     120.000    3.000
 AXA      CBE    N3     CBB     120.000    3.000
 AXA      CBE    CBF    CBD     120.000    3.000
 AXA      CBE    CBF    CBC     108.000    3.000
 AXA      CBD    CBF    CBC     132.000    3.000
 AXA      CBF    CBD    OAE     120.000    3.000
 AXA      CBF    CBD    N4      120.000    3.000
 AXA      OAE    CBD    N4      120.000    3.000
 AXA      CBD    N4     HN4     120.000    3.000
 AXA      CBD    N4     CBB     120.000    3.000
 AXA      HN4    N4     CBB     120.000    3.000
 AXA      N4     CBB    CAW     120.000    3.000
 AXA      N4     CBB    N3      120.000    3.000
 AXA      CAW    CBB    N3      120.000    3.000
 AXA      CBB    CAW    OAD     120.500    3.000
 AXA      CBB    CAW    N2      120.000    3.000
 AXA      OAD    CAW    N2      123.000    3.000
 AXA      CAW    N2     HN2     120.000    3.000
 AXA      CAW    N2     CAL     121.500    3.000
 AXA      HN2    N2     CAL     118.500    3.000
 AXA      N2     CAL    HAL     109.470    3.000
 AXA      N2     CAL    HALA    109.470    3.000
 AXA      N2     CAL    CAX     109.500    3.000
 AXA      HAL    CAL    HALA    107.900    3.000
 AXA      HAL    CAL    CAX     109.470    3.000
 AXA      HALA   CAL    CAX     109.470    3.000
 AXA      CAL    CAX    CAH     120.000    3.000
 AXA      CAL    CAX    CAF     120.000    3.000
 AXA      CAH    CAX    CAF     120.000    3.000
 AXA      CAX    CAH    HAH     120.000    3.000
 AXA      CAX    CAH    CAY     120.000    3.000
 AXA      HAH    CAH    CAY     120.000    3.000
 AXA      CAX    CAF    HAF     120.000    3.000
 AXA      CAX    CAF    CAG     120.000    3.000
 AXA      HAF    CAF    CAG     120.000    3.000
 AXA      CAF    CAG    HAG     120.000    3.000
 AXA      CAF    CAG    CAZ     120.000    3.000
 AXA      HAG    CAG    CAZ     120.000    3.000
 AXA      CAG    CAZ    CAY     120.000    3.000
 AXA      CAG    CAZ    OAS     120.000    3.000
 AXA      CAY    CAZ    OAS     120.000    3.000
 AXA      CAZ    CAY    CAH     120.000    3.000
 AXA      CAZ    CAY    N1      120.000    3.000
 AXA      CAH    CAY    N1      120.000    3.000
 AXA      CAZ    OAS    CAM     120.000    3.000
 AXA      OAS    CAM    HAM     109.470    3.000
 AXA      OAS    CAM    HAMA    109.470    3.000
 AXA      OAS    CAM    CAV     109.470    3.000
 AXA      HAM    CAM    HAMA    107.900    3.000
 AXA      HAM    CAM    CAV     109.470    3.000
 AXA      HAMA   CAM    CAV     109.470    3.000
 AXA      CAM    CAV    OAC     120.500    3.000
 AXA      CAM    CAV    N1      116.500    3.000
 AXA      OAC    CAV    N1      123.000    3.000
 AXA      CAV    N1     HN1     120.000    3.000
 AXA      CAV    N1     CAY     120.000    3.000
 AXA      HN1    N1     CAY     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
 AXA      CONST_1  OAB    CAU    N5     HN5      180.000    0.000   0
 AXA      var_1    OAB    CAU    CAN    CBG        0.025   20.000   3
 AXA      var_2    CAU    CAN    CBG    CAK     -110.710   20.000   3
 AXA      var_3    CAN    CBG    CBC    CBF      -30.000   20.000   1
 AXA      CONST_2  CBG    CBC    CBA    CAJ        0.000    0.000   0
 AXA      var_4    CAN    CBG    CAK    CAI      180.000   20.000   3
 AXA      var_5    CBG    CAK    CAI    CAJ       60.000   20.000   3
 AXA      var_6    CAK    CAI    CAJ    CBA      -60.000   20.000   3
 AXA      var_7    CAI    CAJ    CBA    SAT     -150.000   20.000   2
 AXA      CONST_3  CAJ    CBA    SAT    CBE      180.000    0.000   0
 AXA      CONST_4  CBA    SAT    CBE    CBF        0.000    0.000   0
 AXA      CONST_5  SAT    CBE    N3     CBB      180.000    0.000   0
 AXA      CONST_6  SAT    CBE    CBF    CBD      180.000    0.000   0
 AXA      CONST_7  CBE    CBF    CBC    CBG      180.000    0.000   0
 AXA      CONST_8  CBE    CBF    CBD    N4         0.000    0.000   0
 AXA      CONST_9  CBF    CBD    N4     CBB        0.000    0.000   0
 AXA      CONST_10 CBD    N4     CBB    CAW      180.000    0.000   0
 AXA      CONST_11 N4     CBB    N3     CBE        0.000    0.000   0
 AXA      var_8    N4     CBB    CAW    N2       179.702   20.000   1
 AXA      CONST_12 CBB    CAW    N2     CAL      180.000    0.000   0
 AXA      var_9    CAW    N2     CAL    CAX     -179.977   20.000   3
 AXA      var_10   N2     CAL    CAX    CAF      -90.060   20.000   2
 AXA      CONST_13 CAL    CAX    CAH    CAY      180.000    0.000   0
 AXA      CONST_14 CAX    CAH    CAY    CAZ        0.000    0.000   0
 AXA      CONST_15 CAL    CAX    CAF    CAG      180.000    0.000   0
 AXA      CONST_16 CAX    CAF    CAG    CAZ        0.000    0.000   0
 AXA      CONST_17 CAF    CAG    CAZ    OAS      180.000    0.000   0
 AXA      CONST_18 CAG    CAZ    CAY    CAH        0.000    0.000   0
 AXA      var_11   CAZ    CAY    N1     CAV       30.000   20.000   1
 AXA      var_12   CAG    CAZ    OAS    CAM      150.000   20.000   1
 AXA      var_13   CAZ    OAS    CAM    CAV       60.000   20.000   1
 AXA      var_14   OAS    CAM    CAV    N1       -30.000   20.000   3
 AXA      CONST_19 CAM    CAV    N1     CAY        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
 AXA      chir_01  CBG    CBC    CAK    CAN       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
 AXA      plan-1    CAH       0.020
 AXA      plan-1    CAY       0.020
 AXA      plan-1    CAX       0.020
 AXA      plan-1    HAH       0.020
 AXA      plan-1    CAZ       0.020
 AXA      plan-1    CAG       0.020
 AXA      plan-1    CAF       0.020
 AXA      plan-1    N1        0.020
 AXA      plan-1    OAS       0.020
 AXA      plan-1    HAG       0.020
 AXA      plan-1    HAF       0.020
 AXA      plan-1    CAL       0.020
 AXA      plan-1    HN1       0.020
 AXA      plan-2    N1        0.020
 AXA      plan-2    CAY       0.020
 AXA      plan-2    CAV       0.020
 AXA      plan-2    HN1       0.020
 AXA      plan-3    CAV       0.020
 AXA      plan-3    N1        0.020
 AXA      plan-3    OAC       0.020
 AXA      plan-3    CAM       0.020
 AXA      plan-3    HN1       0.020
 AXA      plan-4    N2        0.020
 AXA      plan-4    CAL       0.020
 AXA      plan-4    CAW       0.020
 AXA      plan-4    HN2       0.020
 AXA      plan-5    CAW       0.020
 AXA      plan-5    N2        0.020
 AXA      plan-5    OAD       0.020
 AXA      plan-5    CBB       0.020
 AXA      plan-5    HN2       0.020
 AXA      plan-6    CBB       0.020
 AXA      plan-6    CAW       0.020
 AXA      plan-6    N3        0.020
 AXA      plan-6    N4        0.020
 AXA      plan-6    CBD       0.020
 AXA      plan-6    CBE       0.020
 AXA      plan-6    HN4       0.020
 AXA      plan-6    OAE       0.020
 AXA      plan-6    CBF       0.020
 AXA      plan-6    CBC       0.020
 AXA      plan-6    SAT       0.020
 AXA      plan-6    CBA       0.020
 AXA      plan-6    CBG       0.020
 AXA      plan-6    CAJ       0.020
 AXA      plan-7    CAU       0.020
 AXA      plan-7    CAN       0.020
 AXA      plan-7    OAB       0.020
 AXA      plan-7    N5        0.020
 AXA      plan-7    HN5A      0.020
 AXA      plan-7    HN5       0.020
 AXA      plan-8    N5        0.020
 AXA      plan-8    CAU       0.020
 AXA      plan-8    HN5       0.020
 AXA      plan-8    HN5A      0.020
# ------------------------------------------------------
