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
A05      A05 '5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ' non-polymer        23  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A05
#
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
 A05           CLAR   CL   CL        0.000      0.000    0.000    0.000
 A05           CAJ    C    CR6       0.000     -1.700   -0.292   -0.196
 A05           CAI    C    CR16      0.000     -2.144   -1.166   -1.168
 A05           HAI    H    H         0.000     -1.431   -1.673   -1.806
 A05           CAF    C    CR6       0.000     -3.499   -1.396   -1.329
 A05           NAL    N    N         1.000     -3.968   -2.331   -2.377
 A05           OAP    O    O         0.000     -3.163   -2.895   -3.094
 A05           OAQ    O    O        -1.000     -5.161   -2.535   -2.522
 A05           CAH    C    CR16      0.000     -4.417   -0.757   -0.515
 A05           HAH    H    H         0.000     -5.476   -0.941   -0.647
 A05           CAK    C    CR16      0.000     -3.988    0.115    0.463
 A05           HAK    H    H         0.000     -4.709    0.615    1.099
 A05           CAG    C    CR6       0.000     -2.623    0.353    0.633
 A05           CAC    C    CR5       0.000     -2.156    1.285    1.679
 A05           OAM    O    O2        0.000     -2.615    2.531    1.878
 A05           CAE    C    CR15      0.000     -1.183    1.024    2.601
 A05           HAE    H    H         0.000     -0.620    0.104    2.699
 A05           CAD    C    CR15      0.000     -1.050    2.167    3.394
 A05           HAD    H    H         0.000     -0.365    2.304    4.222
 A05           CAA    C    CR5       0.000     -1.960    3.088    2.919
 A05           CAB    C    C         0.000     -2.175    4.435    3.447
 A05           OAN    O    OC       -0.500     -3.031    5.183    2.925
 A05           OAO    O    OC       -0.500     -1.502    4.840    4.421
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
 A05      CLAR   n/a    CAJ    START
 A05      CAJ    CLAR   CAG    .
 A05      CAI    CAJ    CAF    .
 A05      HAI    CAI    .      .
 A05      CAF    CAI    CAH    .
 A05      NAL    CAF    OAQ    .
 A05      OAP    NAL    .      .
 A05      OAQ    NAL    .      .
 A05      CAH    CAF    CAK    .
 A05      HAH    CAH    .      .
 A05      CAK    CAH    HAK    .
 A05      HAK    CAK    .      .
 A05      CAG    CAJ    CAC    .
 A05      CAC    CAG    CAE    .
 A05      OAM    CAC    .      .
 A05      CAE    CAC    CAD    .
 A05      HAE    CAE    .      .
 A05      CAD    CAE    CAA    .
 A05      HAD    CAD    .      .
 A05      CAA    CAD    CAB    .
 A05      CAB    CAA    OAO    .
 A05      OAN    CAB    .      .
 A05      OAO    CAB    .      END
 A05      CAA    OAM    .    ADD
 A05      CAG    CAK    .    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
 A05      OAN    CAB       deloc       1.250    0.020
 A05      OAO    CAB       deloc       1.250    0.020
 A05      CAB    CAA       single      1.490    0.020
 A05      CAA    OAM       single      1.370    0.020
 A05      CAA    CAD       double      1.387    0.020
 A05      OAM    CAC       single      1.370    0.020
 A05      CAD    CAE       single      1.380    0.020
 A05      HAD    CAD       single      1.083    0.020
 A05      CAE    CAC       double      1.387    0.020
 A05      HAE    CAE       single      1.083    0.020
 A05      CAC    CAG       single      1.490    0.020
 A05      CAG    CAK       double      1.390    0.020
 A05      CAG    CAJ       single      1.487    0.020
 A05      CAK    CAH       single      1.390    0.020
 A05      HAK    CAK       single      1.083    0.020
 A05      CAH    CAF       double      1.390    0.020
 A05      HAH    CAH       single      1.083    0.020
 A05      NAL    CAF       single      1.400    0.020
 A05      CAF    CAI       single      1.390    0.020
 A05      OAQ    NAL       single      1.400    0.020
 A05      OAP    NAL       double      1.220    0.020
 A05      CAI    CAJ       double      1.390    0.020
 A05      HAI    CAI       single      1.083    0.020
 A05      CAJ    CLAR      single      1.795    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
 A05      CLAR   CAJ    CAI     120.000    3.000
 A05      CLAR   CAJ    CAG     120.000    3.000
 A05      CAI    CAJ    CAG     120.000    3.000
 A05      CAJ    CAI    HAI     120.000    3.000
 A05      CAJ    CAI    CAF     120.000    3.000
 A05      HAI    CAI    CAF     120.000    3.000
 A05      CAI    CAF    NAL     120.000    3.000
 A05      CAI    CAF    CAH     120.000    3.000
 A05      NAL    CAF    CAH     120.000    3.000
 A05      CAF    NAL    OAP     120.000    3.000
 A05      CAF    NAL    OAQ     120.000    3.000
 A05      OAP    NAL    OAQ     120.000    3.000
 A05      CAF    CAH    HAH     120.000    3.000
 A05      CAF    CAH    CAK     120.000    3.000
 A05      HAH    CAH    CAK     120.000    3.000
 A05      CAH    CAK    HAK     120.000    3.000
 A05      CAH    CAK    CAG     120.000    3.000
 A05      HAK    CAK    CAG     120.000    3.000
 A05      CAJ    CAG    CAC     120.000    3.000
 A05      CAJ    CAG    CAK     120.000    3.000
 A05      CAC    CAG    CAK     120.000    3.000
 A05      CAG    CAC    OAM     126.000    3.000
 A05      CAG    CAC    CAE     126.000    3.000
 A05      OAM    CAC    CAE     108.000    3.000
 A05      CAC    OAM    CAA     108.000    3.000
 A05      CAC    CAE    HAE     126.000    3.000
 A05      CAC    CAE    CAD     108.000    3.000
 A05      HAE    CAE    CAD     126.000    3.000
 A05      CAE    CAD    HAD     126.000    3.000
 A05      CAE    CAD    CAA     108.000    3.000
 A05      HAD    CAD    CAA     126.000    3.000
 A05      CAD    CAA    CAB     126.000    3.000
 A05      CAD    CAA    OAM     108.000    3.000
 A05      CAB    CAA    OAM     108.000    3.000
 A05      CAA    CAB    OAN     120.000    3.000
 A05      CAA    CAB    OAO     120.000    3.000
 A05      OAN    CAB    OAO     123.000    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
 A05      CONST_1  CLAR   CAJ    CAI    CAF      180.000    0.000   0
 A05      CONST_2  CAJ    CAI    CAF    CAH        0.000    0.000   0
 A05      var_1    CAI    CAF    NAL    OAQ     -179.954   20.000   1
 A05      CONST_3  CAI    CAF    CAH    CAK        0.000    0.000   0
 A05      CONST_4  CAF    CAH    CAK    CAG        0.000    0.000   0
 A05      CONST_5  CLAR   CAJ    CAG    CAC        0.000    0.000   0
 A05      CONST_6  CAJ    CAG    CAK    CAH        0.000    0.000   0
 A05      var_2    CAJ    CAG    CAC    CAE      -50.105   20.000   1
 A05      CONST_7  CAG    CAC    OAM    CAA      180.000    0.000   0
 A05      CONST_8  CAG    CAC    CAE    CAD      180.000    0.000   0
 A05      CONST_9  CAC    CAE    CAD    CAA        0.000    0.000   0
 A05      CONST_10 CAE    CAD    CAA    CAB      180.000    0.000   0
 A05      CONST_11 CAD    CAA    OAM    CAC        0.000    0.000   0
 A05      var_3    CAD    CAA    CAB    OAO       -0.307   20.000   1
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
 A05      plan-1    CAB       0.020
 A05      plan-1    OAN       0.020
 A05      plan-1    OAO       0.020
 A05      plan-1    CAA       0.020
 A05      plan-2    CAA       0.020
 A05      plan-2    CAB       0.020
 A05      plan-2    OAM       0.020
 A05      plan-2    CAD       0.020
 A05      plan-2    CAE       0.020
 A05      plan-2    CAC       0.020
 A05      plan-2    HAD       0.020
 A05      plan-2    HAE       0.020
 A05      plan-2    CAG       0.020
 A05      plan-3    CAG       0.020
 A05      plan-3    CAC       0.020
 A05      plan-3    CAK       0.020
 A05      plan-3    CAJ       0.020
 A05      plan-3    CAH       0.020
 A05      plan-3    CAF       0.020
 A05      plan-3    CAI       0.020
 A05      plan-3    HAK       0.020
 A05      plan-3    HAH       0.020
 A05      plan-3    NAL       0.020
 A05      plan-3    HAI       0.020
 A05      plan-3    CLAR      0.020
 A05      plan-4    NAL       0.020
 A05      plan-4    CAF       0.020
 A05      plan-4    OAQ       0.020
 A05      plan-4    OAP       0.020
# ------------------------------------------------------
