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
BLQ      BLQ '"(3E)-3-({4-[(2-carboxyethyl)carbamo' non-polymer        39  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BLQ
#
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
 BLQ           OAZ    O    OC       -0.500      0.000    0.000    0.000
 BLQ           CAK    C    C         0.000     -1.029   -0.710    0.028
 BLQ           OAX    O    OC       -0.500     -0.929   -1.957    0.056
 BLQ           CAL    C    CH2       0.000     -2.391   -0.065    0.029
 BLQ           HAL    H    H         0.000     -2.509    0.536   -0.875
 BLQ           HALA   H    H         0.000     -2.488    0.577    0.907
 BLQ           CAJ    C    CH2       0.000     -3.470   -1.149    0.066
 BLQ           HAJ    H    H         0.000     -3.350   -1.750    0.970
 BLQ           HAJA   H    H         0.000     -3.371   -1.791   -0.811
 BLQ           NAT    N    NH1       0.000     -4.793   -0.521    0.067
 BLQ           HNAT   H    H         0.000     -4.874    0.485    0.045
 BLQ           CAI    C    C         0.000     -5.903   -1.286    0.097
 BLQ           OAY    O    O         0.000     -5.804   -2.498    0.124
 BLQ           CAP    C    CR6       0.000     -7.237   -0.653    0.098
 BLQ           CAQ    C    CR16      0.000     -7.350    0.738    0.066
 BLQ           HAQ    H    H         0.000     -6.460    1.354    0.042
 BLQ           CAG    C    CR16      0.000     -8.596    1.326    0.066
 BLQ           HAG    H    H         0.000     -8.685    2.405    0.042
 BLQ           CAO    C    CR16      0.000     -8.387   -1.446    0.129
 BLQ           HAO    H    H         0.000     -8.300   -2.525    0.153
 BLQ           CAN    C    CR16      0.000     -9.630   -0.854    0.129
 BLQ           HAN    H    H         0.000    -10.522   -1.468    0.154
 BLQ           CAM    C    CR6       0.000     -9.741    0.534    0.098
 BLQ           NAR    N    NH1       0.000    -10.997    1.130    0.098
 BLQ           HNAR   H    H         0.000    -11.079    2.137    0.075
 BLQ           NAS    N    N         0.000    -12.059    0.397    0.127
 BLQ           CAA    C    CR6       0.000    -13.261    0.962    0.025
 BLQ           CAF    C    CR16      0.000    -14.407    0.149   -0.068
 BLQ           HAF    H    H         0.000    -14.312   -0.930   -0.060
 BLQ           CAE    C    CR6       0.000    -15.657    0.737   -0.169
 BLQ           CAH    C    C         0.000    -16.867   -0.094   -0.260
 BLQ           OAW    O    OC       -0.500    -16.772   -1.341   -0.243
 BLQ           OAV    O    OC       -0.500    -17.992    0.447   -0.355
 BLQ           CAD    C    CR6       0.000    -15.756    2.201   -0.188
 BLQ           OAU    O    O         0.000    -16.846    2.745   -0.280
 BLQ           CAC    C    CR16      0.000    -14.579    2.975   -0.099
 BLQ           HAC    H    H         0.000    -14.642    4.056   -0.113
 BLQ           CAB    C    CR16      0.000    -13.372    2.373    0.004
 BLQ           HAB    H    H         0.000    -12.478    2.980    0.072
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
 BLQ      OAZ    n/a    CAK    START
 BLQ      CAK    OAZ    CAL    .
 BLQ      OAX    CAK    .      .
 BLQ      CAL    CAK    CAJ    .
 BLQ      HAL    CAL    .      .
 BLQ      HALA   CAL    .      .
 BLQ      CAJ    CAL    NAT    .
 BLQ      HAJ    CAJ    .      .
 BLQ      HAJA   CAJ    .      .
 BLQ      NAT    CAJ    CAI    .
 BLQ      HNAT   NAT    .      .
 BLQ      CAI    NAT    CAP    .
 BLQ      OAY    CAI    .      .
 BLQ      CAP    CAI    CAO    .
 BLQ      CAQ    CAP    CAG    .
 BLQ      HAQ    CAQ    .      .
 BLQ      CAG    CAQ    HAG    .
 BLQ      HAG    CAG    .      .
 BLQ      CAO    CAP    CAN    .
 BLQ      HAO    CAO    .      .
 BLQ      CAN    CAO    CAM    .
 BLQ      HAN    CAN    .      .
 BLQ      CAM    CAN    NAR    .
 BLQ      NAR    CAM    NAS    .
 BLQ      HNAR   NAR    .      .
 BLQ      NAS    NAR    CAA    .
 BLQ      CAA    NAS    CAF    .
 BLQ      CAF    CAA    CAE    .
 BLQ      HAF    CAF    .      .
 BLQ      CAE    CAF    CAD    .
 BLQ      CAH    CAE    OAV    .
 BLQ      OAW    CAH    .      .
 BLQ      OAV    CAH    .      .
 BLQ      CAD    CAE    CAC    .
 BLQ      OAU    CAD    .      .
 BLQ      CAC    CAD    CAB    .
 BLQ      HAC    CAC    .      .
 BLQ      CAB    CAC    HAB    .
 BLQ      HAB    CAB    .      END
 BLQ      CAA    CAB    .    ADD
 BLQ      CAG    CAM    .    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
 BLQ      CAA    CAB       single      1.390    0.020
 BLQ      CAF    CAA       single      1.390    0.020
 BLQ      CAA    NAS       double      1.355    0.020
 BLQ      CAB    CAC       double      1.390    0.020
 BLQ      HAB    CAB       single      1.083    0.020
 BLQ      CAC    CAD       single      1.390    0.020
 BLQ      HAC    CAC       single      1.083    0.020
 BLQ      OAU    CAD       double      1.250    0.020
 BLQ      CAD    CAE       single      1.487    0.020
 BLQ      CAH    CAE       single      1.500    0.020
 BLQ      CAE    CAF       double      1.390    0.020
 BLQ      HAF    CAF       single      1.083    0.020
 BLQ      CAG    CAM       double      1.390    0.020
 BLQ      CAG    CAQ       single      1.390    0.020
 BLQ      HAG    CAG       single      1.083    0.020
 BLQ      OAW    CAH       deloc       1.250    0.020
 BLQ      OAV    CAH       deloc       1.250    0.020
 BLQ      CAI    NAT       single      1.330    0.020
 BLQ      CAP    CAI       single      1.500    0.020
 BLQ      OAY    CAI       double      1.220    0.020
 BLQ      CAJ    CAL       single      1.524    0.020
 BLQ      NAT    CAJ       single      1.450    0.020
 BLQ      HAJ    CAJ       single      1.092    0.020
 BLQ      HAJA   CAJ       single      1.092    0.020
 BLQ      CAL    CAK       single      1.510    0.020
 BLQ      OAX    CAK       deloc       1.250    0.020
 BLQ      CAK    OAZ       deloc       1.250    0.020
 BLQ      HAL    CAL       single      1.092    0.020
 BLQ      HALA   CAL       single      1.092    0.020
 BLQ      CAM    CAN       single      1.390    0.020
 BLQ      NAR    CAM       single      1.350    0.020
 BLQ      CAN    CAO       double      1.390    0.020
 BLQ      HAN    CAN       single      1.083    0.020
 BLQ      CAO    CAP       single      1.390    0.020
 BLQ      HAO    CAO       single      1.083    0.020
 BLQ      CAQ    CAP       double      1.390    0.020
 BLQ      HAQ    CAQ       single      1.083    0.020
 BLQ      NAS    NAR       single      1.320    0.020
 BLQ      HNAR   NAR       single      1.010    0.020
 BLQ      HNAT   NAT       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
 BLQ      OAZ    CAK    OAX     123.000    3.000
 BLQ      OAZ    CAK    CAL     118.500    3.000
 BLQ      OAX    CAK    CAL     118.500    3.000
 BLQ      CAK    CAL    HAL     109.470    3.000
 BLQ      CAK    CAL    HALA    109.470    3.000
 BLQ      CAK    CAL    CAJ     109.470    3.000
 BLQ      HAL    CAL    HALA    107.900    3.000
 BLQ      HAL    CAL    CAJ     109.470    3.000
 BLQ      HALA   CAL    CAJ     109.470    3.000
 BLQ      CAL    CAJ    HAJ     109.470    3.000
 BLQ      CAL    CAJ    HAJA    109.470    3.000
 BLQ      CAL    CAJ    NAT     112.000    3.000
 BLQ      HAJ    CAJ    HAJA    107.900    3.000
 BLQ      HAJ    CAJ    NAT     109.470    3.000
 BLQ      HAJA   CAJ    NAT     109.470    3.000
 BLQ      CAJ    NAT    HNAT    118.500    3.000
 BLQ      CAJ    NAT    CAI     121.500    3.000
 BLQ      HNAT   NAT    CAI     120.000    3.000
 BLQ      NAT    CAI    OAY     123.000    3.000
 BLQ      NAT    CAI    CAP     120.000    3.000
 BLQ      OAY    CAI    CAP     120.500    3.000
 BLQ      CAI    CAP    CAQ     120.000    3.000
 BLQ      CAI    CAP    CAO     120.000    3.000
 BLQ      CAQ    CAP    CAO     120.000    3.000
 BLQ      CAP    CAQ    HAQ     120.000    3.000
 BLQ      CAP    CAQ    CAG     120.000    3.000
 BLQ      HAQ    CAQ    CAG     120.000    3.000
 BLQ      CAQ    CAG    HAG     120.000    3.000
 BLQ      CAQ    CAG    CAM     120.000    3.000
 BLQ      HAG    CAG    CAM     120.000    3.000
 BLQ      CAP    CAO    HAO     120.000    3.000
 BLQ      CAP    CAO    CAN     120.000    3.000
 BLQ      HAO    CAO    CAN     120.000    3.000
 BLQ      CAO    CAN    HAN     120.000    3.000
 BLQ      CAO    CAN    CAM     120.000    3.000
 BLQ      HAN    CAN    CAM     120.000    3.000
 BLQ      CAN    CAM    NAR     120.000    3.000
 BLQ      CAN    CAM    CAG     120.000    3.000
 BLQ      NAR    CAM    CAG     120.000    3.000
 BLQ      CAM    NAR    HNAR    120.000    3.000
 BLQ      CAM    NAR    NAS     120.000    3.000
 BLQ      HNAR   NAR    NAS     120.000    3.000
 BLQ      NAR    NAS    CAA     120.000    3.000
 BLQ      NAS    CAA    CAF     120.000    3.000
 BLQ      NAS    CAA    CAB     120.000    3.000
 BLQ      CAF    CAA    CAB     120.000    3.000
 BLQ      CAA    CAF    HAF     120.000    3.000
 BLQ      CAA    CAF    CAE     120.000    3.000
 BLQ      HAF    CAF    CAE     120.000    3.000
 BLQ      CAF    CAE    CAH     120.000    3.000
 BLQ      CAF    CAE    CAD     120.000    3.000
 BLQ      CAH    CAE    CAD     120.000    3.000
 BLQ      CAE    CAH    OAW     120.000    3.000
 BLQ      CAE    CAH    OAV     120.000    3.000
 BLQ      OAW    CAH    OAV     123.000    3.000
 BLQ      CAE    CAD    OAU     120.000    3.000
 BLQ      CAE    CAD    CAC     120.000    3.000
 BLQ      OAU    CAD    CAC     120.000    3.000
 BLQ      CAD    CAC    HAC     120.000    3.000
 BLQ      CAD    CAC    CAB     120.000    3.000
 BLQ      HAC    CAC    CAB     120.000    3.000
 BLQ      CAC    CAB    HAB     120.000    3.000
 BLQ      CAC    CAB    CAA     120.000    3.000
 BLQ      HAB    CAB    CAA     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
 BLQ      var_1    OAZ    CAK    CAL    CAJ     -179.989   20.000   3
 BLQ      var_2    CAK    CAL    CAJ    NAT     -179.991   20.000   3
 BLQ      var_3    CAL    CAJ    NAT    CAI      179.982   20.000   3
 BLQ      CONST_1  CAJ    NAT    CAI    CAP      180.000    0.000   0
 BLQ      var_4    NAT    CAI    CAP    CAO     -179.988   20.000   1
 BLQ      CONST_2  CAI    CAP    CAQ    CAG      180.000    0.000   0
 BLQ      CONST_3  CAP    CAQ    CAG    CAM        0.000    0.000   0
 BLQ      CONST_4  CAQ    CAG    CAM    CAN        0.000    0.000   0
 BLQ      CONST_5  CAI    CAP    CAO    CAN      180.000    0.000   0
 BLQ      CONST_6  CAP    CAO    CAN    CAM        0.000    0.000   0
 BLQ      CONST_7  CAO    CAN    CAM    NAR      180.000    0.000   0
 BLQ      var_5    CAN    CAM    NAR    NAS       -0.016   20.000   1
 BLQ      var_6    CAM    NAR    NAS    CAA     -174.922   20.000   1
 BLQ      CONST_8  NAR    NAS    CAA    CAF      174.135    0.000   0
 BLQ      CONST_9  NAS    CAA    CAB    CAC      180.000    0.000   0
 BLQ      CONST_10 NAS    CAA    CAF    CAE      180.000    0.000   0
 BLQ      CONST_11 CAA    CAF    CAE    CAD        0.000    0.000   0
 BLQ      var_7    CAF    CAE    CAH    OAV     -179.788   20.000   1
 BLQ      CONST_12 CAF    CAE    CAD    CAC        0.000    0.000   0
 BLQ      CONST_13 CAE    CAD    CAC    CAB        0.000    0.000   0
 BLQ      CONST_14 CAD    CAC    CAB    CAA        0.000    0.000   0
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
 BLQ      plan-1    CAA       0.020
 BLQ      plan-1    CAB       0.020
 BLQ      plan-1    CAF       0.020
 BLQ      plan-1    NAS       0.020
 BLQ      plan-1    CAC       0.020
 BLQ      plan-1    CAD       0.020
 BLQ      plan-1    CAE       0.020
 BLQ      plan-1    HAB       0.020
 BLQ      plan-1    HAC       0.020
 BLQ      plan-1    OAU       0.020
 BLQ      plan-1    CAH       0.020
 BLQ      plan-1    HAF       0.020
 BLQ      plan-1    NAR       0.020
 BLQ      plan-1    HNAR      0.020
 BLQ      plan-2    CAG       0.020
 BLQ      plan-2    CAM       0.020
 BLQ      plan-2    CAQ       0.020
 BLQ      plan-2    HAG       0.020
 BLQ      plan-2    CAN       0.020
 BLQ      plan-2    CAO       0.020
 BLQ      plan-2    CAP       0.020
 BLQ      plan-2    NAR       0.020
 BLQ      plan-2    HAN       0.020
 BLQ      plan-2    HAO       0.020
 BLQ      plan-2    CAI       0.020
 BLQ      plan-2    HAQ       0.020
 BLQ      plan-2    HNAR      0.020
 BLQ      plan-3    CAH       0.020
 BLQ      plan-3    CAE       0.020
 BLQ      plan-3    OAV       0.020
 BLQ      plan-3    OAW       0.020
 BLQ      plan-4    CAI       0.020
 BLQ      plan-4    CAP       0.020
 BLQ      plan-4    NAT       0.020
 BLQ      plan-4    OAY       0.020
 BLQ      plan-4    HNAT      0.020
 BLQ      plan-5    CAK       0.020
 BLQ      plan-5    CAL       0.020
 BLQ      plan-5    OAX       0.020
 BLQ      plan-5    OAZ       0.020
 BLQ      plan-6    NAR       0.020
 BLQ      plan-6    CAM       0.020
 BLQ      plan-6    NAS       0.020
 BLQ      plan-6    HNAR      0.020
 BLQ      plan-7    NAT       0.020
 BLQ      plan-7    CAI       0.020
 BLQ      plan-7    CAJ       0.020
 BLQ      plan-7    HNAT      0.020
# ------------------------------------------------------
