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
VAZ      VAZ 'N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-h' non-polymer        46  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VAZ
#
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
 VAZ           O      O    OC       -0.500      0.000    0.000    0.000
 VAZ           C      C    C         0.000     -0.573    1.098   -0.179
 VAZ           OXT    O    OC       -0.500     -0.028    1.982   -0.877
 VAZ           CA     C    CH1       0.000     -1.920    1.354    0.445
 VAZ           HA     H    H         0.000     -1.939    0.935    1.461
 VAZ           N      N    NH2       0.000     -2.164    2.802    0.508
 VAZ           HN2    H    H         0.000     -2.924    3.216   -0.018
 VAZ           HN1    H    H         0.000     -1.572    3.396    1.077
 VAZ           CB     C    CH2       0.000     -3.009    0.691   -0.401
 VAZ           HBC1   H    H         0.000     -2.780   -0.369   -0.523
 VAZ           HBC2   H    H         0.000     -3.048    1.169   -1.382
 VAZ           CAK    C    CH2       0.000     -4.362    0.845    0.297
 VAZ           HAK1   H    H         0.000     -4.590    1.906    0.419
 VAZ           HAK2   H    H         0.000     -4.321    0.368    1.279
 VAZ           CAL    C    CH2       0.000     -5.451    0.181   -0.549
 VAZ           HAL1   H    H         0.000     -5.221   -0.879   -0.670
 VAZ           HAL2   H    H         0.000     -5.490    0.659   -1.530
 VAZ           CAS    C    C         0.000     -6.783    0.333    0.138
 VAZ           OAC    O    O         0.000     -6.855    0.914    1.200
 VAZ           NAO    N    NH1       0.000     -7.895   -0.178   -0.427
 VAZ           HAO    H    H         0.000     -7.835   -0.662   -1.311
 VAZ           CAX    C    CH1       0.000     -9.190   -0.030    0.242
 VAZ           HAX    H    H         0.000     -9.049   -0.085    1.330
 VAZ           CAN    C    CH2       0.000     -9.802    1.323   -0.126
 VAZ           HAN1   H    H         0.000    -10.768    1.432    0.371
 VAZ           HAN2   H    H         0.000     -9.943    1.377   -1.207
 VAZ           SAR    S    S3        0.000     -8.691    2.654    0.409
 VAZ           HAR    H    H         0.000     -7.571    2.487    1.001
 VAZ           OAG    O    O         0.000     -9.260    3.911    0.068
 VAZ           CAV    C    C         0.000    -10.113   -1.136   -0.202
 VAZ           OAF    O    O        -0.500     -9.715   -1.991   -1.024
 VAZ           OAP    O    O2       -0.500    -11.278   -1.198    0.251
 VAZ           CAZ    C    CH1       0.000    -12.196   -2.294   -0.189
 VAZ           HAZ    H    H         0.000    -11.923   -2.591   -1.211
 VAZ           CAU    C    C         0.000    -12.025   -3.485    0.719
 VAZ           OAE    O    OC       -0.500    -12.582   -4.570    0.439
 VAZ           OAI    O    OC       -0.500    -11.324   -3.390    1.751
 VAZ           CAY    C    CH1       0.000    -13.662   -1.857   -0.184
 VAZ           HAY    H    H         0.000    -13.959   -1.585    0.839
 VAZ           OAJ    O    OH1       0.000    -13.825   -0.727   -1.043
 VAZ           HAJ    H    H         0.000    -13.563   -0.967   -1.942
 VAZ           SAQ    S    S2        0.000    -14.703   -3.220   -0.773
 VAZ           CAA    C    CH3       0.000    -16.384   -2.575   -0.552
 VAZ           HAA3   H    H         0.000    -16.555   -2.349    0.472
 VAZ           HAA2   H    H         0.000    -16.513   -1.690   -1.125
 VAZ           HAA1   H    H         0.000    -17.095   -3.298   -0.869
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
 VAZ      O      n/a    C      START
 VAZ      C      O      CA     .
 VAZ      OXT    C      .      .
 VAZ      CA     C      CB     .
 VAZ      HA     CA     .      .
 VAZ      N      CA     HN1    .
 VAZ      HN2    N      .      .
 VAZ      HN1    N      .      .
 VAZ      CB     CA     CAK    .
 VAZ      HBC1   CB     .      .
 VAZ      HBC2   CB     .      .
 VAZ      CAK    CB     CAL    .
 VAZ      HAK1   CAK    .      .
 VAZ      HAK2   CAK    .      .
 VAZ      CAL    CAK    CAS    .
 VAZ      HAL1   CAL    .      .
 VAZ      HAL2   CAL    .      .
 VAZ      CAS    CAL    NAO    .
 VAZ      OAC    CAS    .      .
 VAZ      NAO    CAS    CAX    .
 VAZ      HAO    NAO    .      .
 VAZ      CAX    NAO    CAV    .
 VAZ      HAX    CAX    .      .
 VAZ      CAN    CAX    SAR    .
 VAZ      HAN1   CAN    .      .
 VAZ      HAN2   CAN    .      .
 VAZ      SAR    CAN    OAG    .
 VAZ      HAR    SAR    .      .
 VAZ      OAG    SAR    .      .
 VAZ      CAV    CAX    OAP    .
 VAZ      OAF    CAV    .      .
 VAZ      OAP    CAV    CAZ    .
 VAZ      CAZ    OAP    CAY    .
 VAZ      HAZ    CAZ    .      .
 VAZ      CAU    CAZ    OAI    .
 VAZ      OAE    CAU    .      .
 VAZ      OAI    CAU    .      .
 VAZ      CAY    CAZ    SAQ    .
 VAZ      HAY    CAY    .      .
 VAZ      OAJ    CAY    HAJ    .
 VAZ      HAJ    OAJ    .      .
 VAZ      SAQ    CAY    CAA    .
 VAZ      CAA    SAQ    HAA1   .
 VAZ      HAA3   CAA    .      .
 VAZ      HAA2   CAA    .      .
 VAZ      HAA1   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
 VAZ      SAQ    CAY       single      1.765    0.020
 VAZ      CAA    SAQ       single      1.762    0.020
 VAZ      OAJ    CAY       single      1.432    0.020
 VAZ      CAY    CAZ       single      1.524    0.020
 VAZ      CAU    CAZ       single      1.500    0.020
 VAZ      CAZ    OAP       single      1.426    0.020
 VAZ      OAI    CAU       deloc       1.250    0.020
 VAZ      OAE    CAU       deloc       1.250    0.020
 VAZ      OAP    CAV       deloc       1.454    0.020
 VAZ      OAF    CAV       deloc       1.220    0.020
 VAZ      CAV    CAX       single      1.500    0.020
 VAZ      CAN    CAX       single      1.524    0.020
 VAZ      CAX    NAO       single      1.450    0.020
 VAZ      SAR    CAN       single      1.707    0.020
 VAZ      OAG    SAR       double      1.480    0.020
 VAZ      NAO    CAS       single      1.330    0.020
 VAZ      OAC    CAS       double      1.220    0.020
 VAZ      CAS    CAL       single      1.510    0.020
 VAZ      CAL    CAK       single      1.524    0.020
 VAZ      CAK    CB        single      1.524    0.020
 VAZ      CB     CA        single      1.524    0.020
 VAZ      CA     C         single      1.500    0.020
 VAZ      N      CA        single      1.450    0.020
 VAZ      OXT    C         deloc       1.250    0.020
 VAZ      C      O         deloc       1.250    0.020
 VAZ      HAA1   CAA       single      1.059    0.020
 VAZ      HAA2   CAA       single      1.059    0.020
 VAZ      HAA3   CAA       single      1.059    0.020
 VAZ      HAJ    OAJ       single      0.967    0.020
 VAZ      HAZ    CAZ       single      1.099    0.020
 VAZ      HAX    CAX       single      1.099    0.020
 VAZ      HAN1   CAN       single      1.092    0.020
 VAZ      HAN2   CAN       single      1.092    0.020
 VAZ      HAO    NAO       single      1.010    0.020
 VAZ      HAL1   CAL       single      1.092    0.020
 VAZ      HAL2   CAL       single      1.092    0.020
 VAZ      HAK1   CAK       single      1.092    0.020
 VAZ      HAK2   CAK       single      1.092    0.020
 VAZ      HBC1   CB        single      1.092    0.020
 VAZ      HBC2   CB        single      1.092    0.020
 VAZ      HA     CA        single      1.099    0.020
 VAZ      HN1    N         single      1.010    0.020
 VAZ      HN2    N         single      1.010    0.020
 VAZ      HAY    CAY       single      1.099    0.020
 VAZ      HAR    SAR       single      1.278    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
 VAZ      O      C      OXT     123.000    3.000
 VAZ      O      C      CA      118.500    3.000
 VAZ      OXT    C      CA      118.500    3.000
 VAZ      C      CA     HA      108.810    3.000
 VAZ      C      CA     N       109.470    3.000
 VAZ      C      CA     CB      109.470    3.000
 VAZ      HA     CA     N       109.470    3.000
 VAZ      HA     CA     CB      108.340    3.000
 VAZ      N      CA     CB      109.470    3.000
 VAZ      CA     N      HN2     120.000    3.000
 VAZ      CA     N      HN1     120.000    3.000
 VAZ      HN2    N      HN1     120.000    3.000
 VAZ      CA     CB     HBC1    109.470    3.000
 VAZ      CA     CB     HBC2    109.470    3.000
 VAZ      CA     CB     CAK     111.000    3.000
 VAZ      HBC1   CB     HBC2    107.900    3.000
 VAZ      HBC1   CB     CAK     109.470    3.000
 VAZ      HBC2   CB     CAK     109.470    3.000
 VAZ      CB     CAK    HAK1    109.470    3.000
 VAZ      CB     CAK    HAK2    109.470    3.000
 VAZ      CB     CAK    CAL     111.000    3.000
 VAZ      HAK1   CAK    HAK2    107.900    3.000
 VAZ      HAK1   CAK    CAL     109.470    3.000
 VAZ      HAK2   CAK    CAL     109.470    3.000
 VAZ      CAK    CAL    HAL1    109.470    3.000
 VAZ      CAK    CAL    HAL2    109.470    3.000
 VAZ      CAK    CAL    CAS     109.470    3.000
 VAZ      HAL1   CAL    HAL2    107.900    3.000
 VAZ      HAL1   CAL    CAS     109.470    3.000
 VAZ      HAL2   CAL    CAS     109.470    3.000
 VAZ      CAL    CAS    OAC     120.500    3.000
 VAZ      CAL    CAS    NAO     116.500    3.000
 VAZ      OAC    CAS    NAO     123.000    3.000
 VAZ      CAS    NAO    HAO     120.000    3.000
 VAZ      CAS    NAO    CAX     121.500    3.000
 VAZ      HAO    NAO    CAX     118.500    3.000
 VAZ      NAO    CAX    HAX     108.550    3.000
 VAZ      NAO    CAX    CAN     110.000    3.000
 VAZ      NAO    CAX    CAV     111.600    3.000
 VAZ      HAX    CAX    CAN     108.340    3.000
 VAZ      HAX    CAX    CAV     108.810    3.000
 VAZ      CAN    CAX    CAV     109.470    3.000
 VAZ      CAX    CAN    HAN1    109.470    3.000
 VAZ      CAX    CAN    HAN2    109.470    3.000
 VAZ      CAX    CAN    SAR     109.500    3.000
 VAZ      HAN1   CAN    HAN2    107.900    3.000
 VAZ      HAN1   CAN    SAR     109.500    3.000
 VAZ      HAN2   CAN    SAR     109.500    3.000
 VAZ      CAN    SAR    HAR     103.011    3.000
 VAZ      CAN    SAR    OAG     109.455    3.000
 VAZ      HAR    SAR    OAG     103.034    3.000
 VAZ      CAX    CAV    OAF     120.500    3.000
 VAZ      CAX    CAV    OAP     120.000    3.000
 VAZ      OAF    CAV    OAP     119.000    3.000
 VAZ      CAV    OAP    CAZ     111.800    3.000
 VAZ      OAP    CAZ    HAZ     109.470    3.000
 VAZ      OAP    CAZ    CAU     109.470    3.000
 VAZ      OAP    CAZ    CAY     109.470    3.000
 VAZ      HAZ    CAZ    CAU     108.810    3.000
 VAZ      HAZ    CAZ    CAY     108.340    3.000
 VAZ      CAU    CAZ    CAY     109.470    3.000
 VAZ      CAZ    CAU    OAE     118.500    3.000
 VAZ      CAZ    CAU    OAI     118.500    3.000
 VAZ      OAE    CAU    OAI     123.000    3.000
 VAZ      CAZ    CAY    HAY     108.340    3.000
 VAZ      CAZ    CAY    OAJ     109.470    3.000
 VAZ      CAZ    CAY    SAQ     109.500    3.000
 VAZ      HAY    CAY    OAJ     109.470    3.000
 VAZ      HAY    CAY    SAQ     109.500    3.000
 VAZ      OAJ    CAY    SAQ     109.500    3.000
 VAZ      CAY    OAJ    HAJ     109.470    3.000
 VAZ      CAY    SAQ    CAA     103.012    3.000
 VAZ      SAQ    CAA    HAA3    109.500    3.000
 VAZ      SAQ    CAA    HAA2    109.500    3.000
 VAZ      SAQ    CAA    HAA1    109.500    3.000
 VAZ      HAA3   CAA    HAA2    109.470    3.000
 VAZ      HAA3   CAA    HAA1    109.470    3.000
 VAZ      HAA2   CAA    HAA1    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
 VAZ      var_1    O      C      CA     CB       -80.021   20.000   3
 VAZ      var_2    C      CA     N      HN1      -63.943   20.000   1
 VAZ      var_3    C      CA     CB     CAK      175.012   20.000   3
 VAZ      var_4    CA     CB     CAK    CAL     -179.966   20.000   3
 VAZ      var_5    CB     CAK    CAL    CAS     -179.979   20.000   3
 VAZ      var_6    CAK    CAL    CAS    NAO     -179.975   20.000   3
 VAZ      CONST_1  CAL    CAS    NAO    CAX      180.000    0.000   0
 VAZ      var_7    CAS    NAO    CAX    CAV     -155.022   20.000   3
 VAZ      var_8    NAO    CAX    CAN    SAR      -60.024   20.000   3
 VAZ      var_9    CAX    CAN    SAR    OAG      180.000   20.000   1
 VAZ      var_10   NAO    CAX    CAV    OAP     -179.989   20.000   3
 VAZ      var_11   CAX    CAV    OAP    CAZ      179.977   20.000   1
 VAZ      var_12   CAV    OAP    CAZ    CAY     -149.412   20.000   1
 VAZ      var_13   OAP    CAZ    CAU    OAI        8.273   20.000   3
 VAZ      var_14   OAP    CAZ    CAY    SAQ      178.345   20.000   3
 VAZ      var_15   CAZ    CAY    OAJ    HAJ       59.982   20.000   1
 VAZ      var_16   CAZ    CAY    SAQ    CAA      174.988   20.000   1
 VAZ      var_17   CAY    SAQ    CAA    HAA1     179.959   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
 VAZ      chir_01  CAY    SAQ    OAJ    CAZ       positiv
 VAZ      chir_02  CAZ    CAY    CAU    OAP       positiv
 VAZ      chir_03  CAX    CAV    CAN    NAO       positiv
 VAZ      chir_04  CA     CB     C      N         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
 VAZ      plan-1    CAU       0.020
 VAZ      plan-1    CAZ       0.020
 VAZ      plan-1    OAI       0.020
 VAZ      plan-1    OAE       0.020
 VAZ      plan-2    CAV       0.020
 VAZ      plan-2    OAP       0.020
 VAZ      plan-2    OAF       0.020
 VAZ      plan-2    CAX       0.020
 VAZ      plan-3    NAO       0.020
 VAZ      plan-3    CAX       0.020
 VAZ      plan-3    CAS       0.020
 VAZ      plan-3    HAO       0.020
 VAZ      plan-4    CAS       0.020
 VAZ      plan-4    NAO       0.020
 VAZ      plan-4    OAC       0.020
 VAZ      plan-4    CAL       0.020
 VAZ      plan-4    HAO       0.020
 VAZ      plan-5    C         0.020
 VAZ      plan-5    CA        0.020
 VAZ      plan-5    OXT       0.020
 VAZ      plan-5    O         0.020
 VAZ      plan-6    N         0.020
 VAZ      plan-6    CA        0.020
 VAZ      plan-6    HN1       0.020
 VAZ      plan-6    HN2       0.020
# ------------------------------------------------------
