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
8BD      8BD '3-({[(1Z)-(2-methoxyphenyl)methylide' non-polymer        28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_8BD
#
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
 8BD           OAB    O    OC       -0.500      0.000    0.000    0.000
 8BD           CAN    C    C         0.000     -0.668    1.013    0.302
 8BD           OAC    O    OC       -0.500     -0.088    2.092    0.559
 8BD           CAJ    C    CH2       0.000     -2.172    0.935    0.357
 8BD           HAJ    H    H         0.000     -2.599    1.642   -0.358
 8BD           HAJA   H    H         0.000     -2.513    1.186    1.363
 8BD           CAI    C    CH2       0.000     -2.622   -0.485    0.003
 8BD           HAI    H    H         0.000     -2.286   -1.176    0.778
 8BD           HAIA   H    H         0.000     -2.187   -0.775   -0.956
 8BD           OAM    O    O2        0.000     -4.047   -0.524   -0.088
 8BD           NAK    N    N         0.000     -4.574   -1.813   -0.345
 8BD           CAD    C    C1        0.000     -5.850   -1.977   -0.478
 8BD           HAD    H    H         0.000     -6.250   -2.959   -0.663
 8BD           CAO    C    CR6       0.000     -6.757   -0.818   -0.375
 8BD           CAP    C    CR6       0.000     -8.112   -1.009   -0.075
 8BD           OAL    O    O2        0.000     -8.597   -2.261    0.122
 8BD           CAA    C    CH3       0.000     -9.999   -2.383    0.373
 8BD           HAAB   H    H         0.000    -10.251   -1.837    1.245
 8BD           HAAA   H    H         0.000    -10.540   -1.998   -0.452
 8BD           HAA    H    H         0.000    -10.247   -3.403    0.512
 8BD           CAG    C    CR16      0.000     -6.271    0.474   -0.582
 8BD           HAG    H    H         0.000     -5.226    0.629   -0.822
 8BD           CAE    C    CR16      0.000     -7.122    1.554   -0.479
 8BD           HAE    H    H         0.000     -6.743    2.556   -0.635
 8BD           CAF    C    CR16      0.000     -8.460    1.361   -0.177
 8BD           HAF    H    H         0.000     -9.122    2.215   -0.097
 8BD           CAH    C    CR16      0.000     -8.955    0.087    0.025
 8BD           HAH    H    H         0.000    -10.002   -0.056    0.260
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
 8BD      OAB    n/a    CAN    START
 8BD      CAN    OAB    CAJ    .
 8BD      OAC    CAN    .      .
 8BD      CAJ    CAN    CAI    .
 8BD      HAJ    CAJ    .      .
 8BD      HAJA   CAJ    .      .
 8BD      CAI    CAJ    OAM    .
 8BD      HAI    CAI    .      .
 8BD      HAIA   CAI    .      .
 8BD      OAM    CAI    NAK    .
 8BD      NAK    OAM    CAD    .
 8BD      CAD    NAK    CAO    .
 8BD      HAD    CAD    .      .
 8BD      CAO    CAD    CAG    .
 8BD      CAP    CAO    OAL    .
 8BD      OAL    CAP    CAA    .
 8BD      CAA    OAL    HAA    .
 8BD      HAAB   CAA    .      .
 8BD      HAAA   CAA    .      .
 8BD      HAA    CAA    .      .
 8BD      CAG    CAO    CAE    .
 8BD      HAG    CAG    .      .
 8BD      CAE    CAG    CAF    .
 8BD      HAE    CAE    .      .
 8BD      CAF    CAE    CAH    .
 8BD      HAF    CAF    .      .
 8BD      CAH    CAF    HAH    .
 8BD      HAH    CAH    .      END
 8BD      CAP    CAH    .    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
 8BD      CAA    OAL       single      1.426    0.020
 8BD      HAA    CAA       single      1.059    0.020
 8BD      HAAA   CAA       single      1.059    0.020
 8BD      HAAB   CAA       single      1.059    0.020
 8BD      OAL    CAP       single      1.370    0.020
 8BD      CAP    CAH       double      1.390    0.020
 8BD      CAP    CAO       single      1.487    0.020
 8BD      CAH    CAF       single      1.390    0.020
 8BD      HAH    CAH       single      1.083    0.020
 8BD      CAF    CAE       double      1.390    0.020
 8BD      HAF    CAF       single      1.083    0.020
 8BD      CAE    CAG       single      1.390    0.020
 8BD      HAE    CAE       single      1.083    0.020
 8BD      CAG    CAO       double      1.390    0.020
 8BD      HAG    CAG       single      1.083    0.020
 8BD      CAO    CAD       single      1.480    0.020
 8BD      CAD    NAK       double      1.260    0.020
 8BD      HAD    CAD       single      1.077    0.020
 8BD      NAK    OAM       single      1.255    0.020
 8BD      OAM    CAI       single      1.426    0.020
 8BD      CAI    CAJ       single      1.524    0.020
 8BD      HAI    CAI       single      1.092    0.020
 8BD      HAIA   CAI       single      1.092    0.020
 8BD      CAJ    CAN       single      1.510    0.020
 8BD      HAJ    CAJ       single      1.092    0.020
 8BD      HAJA   CAJ       single      1.092    0.020
 8BD      CAN    OAB       deloc       1.250    0.020
 8BD      OAC    CAN       deloc       1.250    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
 8BD      OAB    CAN    OAC     123.000    3.000
 8BD      OAB    CAN    CAJ     118.500    3.000
 8BD      OAC    CAN    CAJ     118.500    3.000
 8BD      CAN    CAJ    HAJ     109.470    3.000
 8BD      CAN    CAJ    HAJA    109.470    3.000
 8BD      CAN    CAJ    CAI     109.470    3.000
 8BD      HAJ    CAJ    HAJA    107.900    3.000
 8BD      HAJ    CAJ    CAI     109.470    3.000
 8BD      HAJA   CAJ    CAI     109.470    3.000
 8BD      CAJ    CAI    HAI     109.470    3.000
 8BD      CAJ    CAI    HAIA    109.470    3.000
 8BD      CAJ    CAI    OAM     109.470    3.000
 8BD      HAI    CAI    HAIA    107.900    3.000
 8BD      HAI    CAI    OAM     109.470    3.000
 8BD      HAIA   CAI    OAM     109.470    3.000
 8BD      CAI    OAM    NAK     120.000    3.000
 8BD      OAM    NAK    CAD     120.000    3.000
 8BD      NAK    CAD    HAD     120.000    3.000
 8BD      NAK    CAD    CAO     120.000    3.000
 8BD      HAD    CAD    CAO     120.000    3.000
 8BD      CAD    CAO    CAP     120.000    3.000
 8BD      CAD    CAO    CAG     120.000    3.000
 8BD      CAP    CAO    CAG     120.000    3.000
 8BD      CAO    CAP    OAL     120.000    3.000
 8BD      CAO    CAP    CAH     120.000    3.000
 8BD      OAL    CAP    CAH     120.000    3.000
 8BD      CAP    OAL    CAA     120.000    3.000
 8BD      OAL    CAA    HAAB    109.470    3.000
 8BD      OAL    CAA    HAAA    109.470    3.000
 8BD      OAL    CAA    HAA     109.470    3.000
 8BD      HAAB   CAA    HAAA    109.470    3.000
 8BD      HAAB   CAA    HAA     109.470    3.000
 8BD      HAAA   CAA    HAA     109.470    3.000
 8BD      CAO    CAG    HAG     120.000    3.000
 8BD      CAO    CAG    CAE     120.000    3.000
 8BD      HAG    CAG    CAE     120.000    3.000
 8BD      CAG    CAE    HAE     120.000    3.000
 8BD      CAG    CAE    CAF     120.000    3.000
 8BD      HAE    CAE    CAF     120.000    3.000
 8BD      CAE    CAF    HAF     120.000    3.000
 8BD      CAE    CAF    CAH     120.000    3.000
 8BD      HAF    CAF    CAH     120.000    3.000
 8BD      CAF    CAH    HAH     120.000    3.000
 8BD      CAF    CAH    CAP     120.000    3.000
 8BD      HAH    CAH    CAP     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
 8BD      var_1    OAB    CAN    CAJ    CAI       -0.013   20.000   3
 8BD      var_2    CAN    CAJ    CAI    OAM     -173.758   20.000   3
 8BD      var_3    CAJ    CAI    OAM    NAK     -176.942   20.000   1
 8BD      var_4    CAI    OAM    NAK    CAD     -178.533   20.000   1
 8BD      CONST_1  OAM    NAK    CAD    CAO        0.628    0.000   0
 8BD      var_5    NAK    CAD    CAO    CAG       21.396   20.000   1
 8BD      CONST_2  CAD    CAO    CAP    OAL        0.000    0.000   0
 8BD      CONST_3  CAO    CAP    CAH    CAF        0.000    0.000   0
 8BD      var_6    CAO    CAP    OAL    CAA     -177.602   20.000   1
 8BD      var_7    CAP    OAL    CAA    HAA     -179.794   20.000   1
 8BD      CONST_4  CAD    CAO    CAG    CAE      180.000    0.000   0
 8BD      CONST_5  CAO    CAG    CAE    CAF        0.000    0.000   0
 8BD      CONST_6  CAG    CAE    CAF    CAH        0.000    0.000   0
 8BD      CONST_7  CAE    CAF    CAH    CAP        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
 8BD      plan-1    CAP       0.020
 8BD      plan-1    OAL       0.020
 8BD      plan-1    CAH       0.020
 8BD      plan-1    CAO       0.020
 8BD      plan-1    CAF       0.020
 8BD      plan-1    CAE       0.020
 8BD      plan-1    CAG       0.020
 8BD      plan-1    HAH       0.020
 8BD      plan-1    HAF       0.020
 8BD      plan-1    HAE       0.020
 8BD      plan-1    HAG       0.020
 8BD      plan-1    CAD       0.020
 8BD      plan-1    HAD       0.020
 8BD      plan-2    CAD       0.020
 8BD      plan-2    CAO       0.020
 8BD      plan-2    NAK       0.020
 8BD      plan-2    HAD       0.020
 8BD      plan-2    OAM       0.020
 8BD      plan-3    CAN       0.020
 8BD      plan-3    CAJ       0.020
 8BD      plan-3    OAC       0.020
 8BD      plan-3    OAB       0.020
# ------------------------------------------------------
