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
6BD      6BD '(2S)-3-[(9H-fluoren-9-ylideneamino)o' non-polymer        35  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_6BD
#
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
 6BD           OAB    O    OC       -0.500      0.000    0.000    0.000
 6BD           CAO    C    C         0.000     -1.083    0.626    0.015
 6BD           OAC    O    OC       -0.500     -1.084    1.876   -0.025
 6BD           CAU    C    CH1       0.000     -2.388   -0.127    0.081
 6BD           HAU    H    H         0.000     -2.474   -0.787   -0.794
 6BD           CAA    C    CH3       0.000     -2.429   -0.966    1.358
 6BD           HAAB   H    H         0.000     -3.345   -1.496    1.405
 6BD           HAAA   H    H         0.000     -1.624   -1.655    1.356
 6BD           HAA    H    H         0.000     -2.345   -0.331    2.202
 6BD           CAL    C    CH2       0.000     -3.550    0.868    0.085
 6BD           HAL    H    H         0.000     -3.469    1.526   -0.782
 6BD           HALA   H    H         0.000     -3.513    1.466    0.999
 6BD           OAN    O    O2        0.000     -4.788    0.154    0.031
 6BD           NAM    N    N         0.000     -5.932    0.987    0.031
 6BD           CAP    C    CR5       0.000     -7.121    0.459   -0.017
 6BD           CAQ    C    CR56      0.000     -8.411    1.189   -0.024
 6BD           CAR    C    CR56      0.000     -7.442   -0.987   -0.066
 6BD           CAI    C    CR16      0.000     -6.642   -2.124   -0.080
 6BD           HAI    H    H         0.000     -5.563   -2.029   -0.046
 6BD           CAE    C    CR16      0.000     -7.223   -3.376   -0.138
 6BD           HAE    H    H         0.000     -6.599   -4.260   -0.149
 6BD           CAG    C    CR16      0.000     -8.601   -3.504   -0.180
 6BD           HAG    H    H         0.000     -9.048   -4.490   -0.224
 6BD           CAK    C    CR16      0.000     -9.409   -2.385   -0.166
 6BD           HAK    H    H         0.000    -10.486   -2.494   -0.200
 6BD           CAT    C    CR56      0.000     -8.840   -1.115   -0.109
 6BD           CAS    C    CR56      0.000     -9.442    0.238   -0.083
 6BD           CAJ    C    CR16      0.000    -10.767    0.665   -0.106
 6BD           HAJ    H    H         0.000    -11.570   -0.060   -0.152
 6BD           CAF    C    CR16      0.000    -11.058    2.015   -0.071
 6BD           HAF    H    H         0.000    -12.090    2.344   -0.089
 6BD           CAD    C    CR16      0.000    -10.040    2.951   -0.013
 6BD           HAD    H    H         0.000    -10.279    4.007    0.013
 6BD           CAH    C    CR16      0.000     -8.720    2.545    0.011
 6BD           HAH    H    H         0.000     -7.927    3.281    0.057
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
 6BD      OAB    n/a    CAO    START
 6BD      CAO    OAB    CAU    .
 6BD      OAC    CAO    .      .
 6BD      CAU    CAO    CAL    .
 6BD      HAU    CAU    .      .
 6BD      CAA    CAU    HAA    .
 6BD      HAAB   CAA    .      .
 6BD      HAAA   CAA    .      .
 6BD      HAA    CAA    .      .
 6BD      CAL    CAU    OAN    .
 6BD      HAL    CAL    .      .
 6BD      HALA   CAL    .      .
 6BD      OAN    CAL    NAM    .
 6BD      NAM    OAN    CAP    .
 6BD      CAP    NAM    CAR    .
 6BD      CAQ    CAP    .      .
 6BD      CAR    CAP    CAT    .
 6BD      CAI    CAR    CAE    .
 6BD      HAI    CAI    .      .
 6BD      CAE    CAI    CAG    .
 6BD      HAE    CAE    .      .
 6BD      CAG    CAE    CAK    .
 6BD      HAG    CAG    .      .
 6BD      CAK    CAG    HAK    .
 6BD      HAK    CAK    .      .
 6BD      CAT    CAR    CAS    .
 6BD      CAS    CAT    CAJ    .
 6BD      CAJ    CAS    CAF    .
 6BD      HAJ    CAJ    .      .
 6BD      CAF    CAJ    CAD    .
 6BD      HAF    CAF    .      .
 6BD      CAD    CAF    CAH    .
 6BD      HAD    CAD    .      .
 6BD      CAH    CAD    HAH    .
 6BD      HAH    CAH    .      END
 6BD      CAQ    CAH    .    ADD
 6BD      CAQ    CAS    .    ADD
 6BD      CAT    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
 6BD      CAQ    CAS       double      1.490    0.020
 6BD      CAQ    CAH       single      1.390    0.020
 6BD      CAH    CAD       double      1.390    0.020
 6BD      HAH    CAH       single      1.083    0.020
 6BD      CAD    CAF       single      1.390    0.020
 6BD      HAD    CAD       single      1.083    0.020
 6BD      CAF    CAJ       double      1.390    0.020
 6BD      HAF    CAF       single      1.083    0.020
 6BD      HAJ    CAJ       single      1.083    0.020
 6BD      CAJ    CAS       single      1.390    0.020
 6BD      CAS    CAT       single      1.490    0.020
 6BD      CAT    CAK       single      1.390    0.020
 6BD      HAK    CAK       single      1.083    0.020
 6BD      CAK    CAG       double      1.390    0.020
 6BD      HAG    CAG       single      1.083    0.020
 6BD      CAG    CAE       single      1.390    0.020
 6BD      HAE    CAE       single      1.083    0.020
 6BD      CAE    CAI       double      1.390    0.020
 6BD      CAI    CAR       single      1.390    0.020
 6BD      HAI    CAI       single      1.083    0.020
 6BD      CAT    CAR       double      1.490    0.020
 6BD      CAQ    CAP       single      1.490    0.020
 6BD      CAR    CAP       single      1.490    0.020
 6BD      CAP    NAM       double      1.365    0.020
 6BD      NAM    OAN       single      1.255    0.020
 6BD      OAN    CAL       single      1.426    0.020
 6BD      HAL    CAL       single      1.092    0.020
 6BD      HALA   CAL       single      1.092    0.020
 6BD      CAL    CAU       single      1.524    0.020
 6BD      CAU    CAO       single      1.500    0.020
 6BD      HAU    CAU       single      1.099    0.020
 6BD      CAA    CAU       single      1.524    0.020
 6BD      HAA    CAA       single      1.059    0.020
 6BD      HAAA   CAA       single      1.059    0.020
 6BD      HAAB   CAA       single      1.059    0.020
 6BD      CAO    OAB       deloc       1.250    0.020
 6BD      OAC    CAO       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
 6BD      OAB    CAO    OAC     123.000    3.000
 6BD      OAB    CAO    CAU     118.500    3.000
 6BD      OAC    CAO    CAU     118.500    3.000
 6BD      CAO    CAU    HAU     108.810    3.000
 6BD      CAO    CAU    CAA     109.470    3.000
 6BD      CAO    CAU    CAL     109.470    3.000
 6BD      HAU    CAU    CAA     108.340    3.000
 6BD      HAU    CAU    CAL     108.340    3.000
 6BD      CAA    CAU    CAL     111.000    3.000
 6BD      CAU    CAA    HAAB    109.470    3.000
 6BD      CAU    CAA    HAAA    109.470    3.000
 6BD      CAU    CAA    HAA     109.470    3.000
 6BD      HAAB   CAA    HAAA    109.470    3.000
 6BD      HAAB   CAA    HAA     109.470    3.000
 6BD      HAAA   CAA    HAA     109.470    3.000
 6BD      CAU    CAL    HAL     109.470    3.000
 6BD      CAU    CAL    HALA    109.470    3.000
 6BD      CAU    CAL    OAN     109.470    3.000
 6BD      HAL    CAL    HALA    107.900    3.000
 6BD      HAL    CAL    OAN     109.470    3.000
 6BD      HALA   CAL    OAN     109.470    3.000
 6BD      CAL    OAN    NAM     120.000    3.000
 6BD      OAN    NAM    CAP     120.000    3.000
 6BD      NAM    CAP    CAQ     108.000    3.000
 6BD      NAM    CAP    CAR     108.000    3.000
 6BD      CAQ    CAP    CAR     108.000    3.000
 6BD      CAP    CAQ    CAH     126.000    3.000
 6BD      CAP    CAQ    CAS     108.000    3.000
 6BD      CAH    CAQ    CAS     120.000    3.000
 6BD      CAP    CAR    CAI     126.000    3.000
 6BD      CAP    CAR    CAT     108.000    3.000
 6BD      CAI    CAR    CAT     120.000    3.000
 6BD      CAR    CAI    HAI     120.000    3.000
 6BD      CAR    CAI    CAE     120.000    3.000
 6BD      HAI    CAI    CAE     120.000    3.000
 6BD      CAI    CAE    HAE     120.000    3.000
 6BD      CAI    CAE    CAG     120.000    3.000
 6BD      HAE    CAE    CAG     120.000    3.000
 6BD      CAE    CAG    HAG     120.000    3.000
 6BD      CAE    CAG    CAK     120.000    3.000
 6BD      HAG    CAG    CAK     120.000    3.000
 6BD      CAG    CAK    HAK     120.000    3.000
 6BD      CAG    CAK    CAT     120.000    3.000
 6BD      HAK    CAK    CAT     120.000    3.000
 6BD      CAR    CAT    CAS     120.000    3.000
 6BD      CAR    CAT    CAK     120.000    3.000
 6BD      CAS    CAT    CAK     120.000    3.000
 6BD      CAT    CAS    CAJ     120.000    3.000
 6BD      CAT    CAS    CAQ     120.000    3.000
 6BD      CAJ    CAS    CAQ     120.000    3.000
 6BD      CAS    CAJ    HAJ     120.000    3.000
 6BD      CAS    CAJ    CAF     120.000    3.000
 6BD      HAJ    CAJ    CAF     120.000    3.000
 6BD      CAJ    CAF    HAF     120.000    3.000
 6BD      CAJ    CAF    CAD     120.000    3.000
 6BD      HAF    CAF    CAD     120.000    3.000
 6BD      CAF    CAD    HAD     120.000    3.000
 6BD      CAF    CAD    CAH     120.000    3.000
 6BD      HAD    CAD    CAH     120.000    3.000
 6BD      CAD    CAH    HAH     120.000    3.000
 6BD      CAD    CAH    CAQ     120.000    3.000
 6BD      HAH    CAH    CAQ     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
 6BD      var_1    OAB    CAO    CAU    CAL     -179.981   20.000   3
 6BD      var_2    CAO    CAU    CAA    HAA       60.021   20.000   3
 6BD      var_3    CAO    CAU    CAL    OAN      175.015   20.000   3
 6BD      var_4    CAU    CAL    OAN    NAM      179.974   20.000   1
 6BD      var_5    CAL    OAN    NAM    CAP      179.965   20.000   1
 6BD      CONST_1  OAN    NAM    CAP    CAR        0.428    0.000   0
 6BD      CONST_2  NAM    CAP    CAQ    CAH        0.000    0.000   0
 6BD      CONST_3  CAP    CAQ    CAH    CAD      180.000    0.000   0
 6BD      CONST_4  CAP    CAQ    CAS    CAT        0.000    0.000   0
 6BD      CONST_5  NAM    CAP    CAR    CAT      180.000    0.000   0
 6BD      CONST_6  CAP    CAR    CAI    CAE      180.000    0.000   0
 6BD      CONST_7  CAR    CAI    CAE    CAG        0.000    0.000   0
 6BD      CONST_8  CAI    CAE    CAG    CAK        0.000    0.000   0
 6BD      CONST_9  CAE    CAG    CAK    CAT        0.000    0.000   0
 6BD      CONST_10 CAP    CAR    CAT    CAS        0.000    0.000   0
 6BD      CONST_11 CAR    CAT    CAK    CAG        0.000    0.000   0
 6BD      CONST_12 CAR    CAT    CAS    CAJ      180.000    0.000   0
 6BD      CONST_13 CAT    CAS    CAJ    CAF      180.000    0.000   0
 6BD      CONST_14 CAS    CAJ    CAF    CAD        0.000    0.000   0
 6BD      CONST_15 CAJ    CAF    CAD    CAH        0.000    0.000   0
 6BD      CONST_16 CAF    CAD    CAH    CAQ        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
 6BD      chir_01  CAU    CAL    CAA    CAO       positiv
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
 6BD      plan-1    CAQ       0.020
 6BD      plan-1    CAH       0.020
 6BD      plan-1    CAS       0.020
 6BD      plan-1    CAP       0.020
 6BD      plan-1    CAD       0.020
 6BD      plan-1    HAH       0.020
 6BD      plan-1    CAF       0.020
 6BD      plan-1    CAJ       0.020
 6BD      plan-1    HAD       0.020
 6BD      plan-1    HAF       0.020
 6BD      plan-1    HAJ       0.020
 6BD      plan-1    CAT       0.020
 6BD      plan-1    CAK       0.020
 6BD      plan-1    CAR       0.020
 6BD      plan-1    CAG       0.020
 6BD      plan-1    CAE       0.020
 6BD      plan-1    CAI       0.020
 6BD      plan-1    HAK       0.020
 6BD      plan-1    HAG       0.020
 6BD      plan-1    HAE       0.020
 6BD      plan-1    HAI       0.020
 6BD      plan-1    NAM       0.020
 6BD      plan-1    OAN       0.020
 6BD      plan-2    CAO       0.020
 6BD      plan-2    CAU       0.020
 6BD      plan-2    OAC       0.020
 6BD      plan-2    OAB       0.020
# ------------------------------------------------------
