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
BZ3      BZ3 '5-methoxy-1H-indole                 ' non-polymer        20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BZ3
#
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
 BZ3           CAA    C    CH3       0.000      0.000    0.000    0.000
 BZ3           HAA    H    H         0.000     -0.052    0.610    0.865
 BZ3           HAAA   H    H         0.000      0.914   -0.535    0.001
 BZ3           HAAB   H    H         0.000     -0.051    0.610   -0.865
 BZ3           OAH    O    O2        0.000     -1.093   -0.921   -0.001
 BZ3           CAI    C    CR6       0.000     -2.345   -0.392   -0.001
 BZ3           CAC    C    CR16      0.000     -2.515    0.989   -0.001
 BZ3           HAC    H    H         0.000     -1.646    1.636    0.000
 BZ3           CAF    C    CR16      0.000     -3.444   -1.228   -0.003
 BZ3           HAF    H    H         0.000     -3.311   -2.303   -0.006
 BZ3           CAJ    C    CR56      0.000     -4.728   -0.680    0.000
 BZ3           CAD    C    CR15      0.000     -6.078   -1.250    0.000
 BZ3           HAD    H    H         0.000     -6.332   -2.303   -0.004
 BZ3           CAK    C    CR56      0.000     -4.896    0.716    0.000
 BZ3           CAE    C    CR16      0.000     -3.776    1.541   -0.002
 BZ3           HAE    H    H         0.000     -3.896    2.617   -0.005
 BZ3           NAG    N    NR15      0.000     -6.253    0.962    0.001
 BZ3           HNAG   H    H         0.000     -6.690    1.906   -0.001
 BZ3           CAB    C    CR15      0.000     -6.940   -0.221    0.004
 BZ3           HAB    H    H         0.000     -8.019   -0.314    0.009
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
 BZ3      CAA    n/a    OAH    START
 BZ3      HAA    CAA    .      .
 BZ3      HAAA   CAA    .      .
 BZ3      HAAB   CAA    .      .
 BZ3      OAH    CAA    CAI    .
 BZ3      CAI    OAH    CAF    .
 BZ3      CAC    CAI    HAC    .
 BZ3      HAC    CAC    .      .
 BZ3      CAF    CAI    CAJ    .
 BZ3      HAF    CAF    .      .
 BZ3      CAJ    CAF    CAK    .
 BZ3      CAD    CAJ    HAD    .
 BZ3      HAD    CAD    .      .
 BZ3      CAK    CAJ    NAG    .
 BZ3      CAE    CAK    HAE    .
 BZ3      HAE    CAE    .      .
 BZ3      NAG    CAK    CAB    .
 BZ3      HNAG   NAG    .      .
 BZ3      CAB    NAG    HAB    .
 BZ3      HAB    CAB    .      END
 BZ3      CAB    CAD    .    ADD
 BZ3      CAC    CAE    .    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
 BZ3      OAH    CAA       single      1.426    0.020
 BZ3      HAA    CAA       single      1.059    0.020
 BZ3      HAAA   CAA       single      1.059    0.020
 BZ3      HAAB   CAA       single      1.059    0.020
 BZ3      CAB    NAG       single      1.350    0.020
 BZ3      CAB    CAD       double      1.380    0.020
 BZ3      HAB    CAB       single      1.083    0.020
 BZ3      CAC    CAI       double      1.390    0.020
 BZ3      CAC    CAE       single      1.390    0.020
 BZ3      HAC    CAC       single      1.083    0.020
 BZ3      CAD    CAJ       single      1.440    0.020
 BZ3      HAD    CAD       single      1.083    0.020
 BZ3      CAE    CAK       double      1.390    0.020
 BZ3      HAE    CAE       single      1.083    0.020
 BZ3      CAF    CAI       single      1.390    0.020
 BZ3      CAJ    CAF       double      1.390    0.020
 BZ3      HAF    CAF       single      1.083    0.020
 BZ3      NAG    CAK       single      1.340    0.020
 BZ3      CAI    OAH       single      1.370    0.020
 BZ3      CAK    CAJ       single      1.490    0.020
 BZ3      HNAG   NAG       single      1.040    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
 BZ3      HAA    CAA    HAAA    109.470    3.000
 BZ3      HAA    CAA    HAAB    109.470    3.000
 BZ3      HAAA   CAA    HAAB    109.470    3.000
 BZ3      HAA    CAA    OAH     109.470    3.000
 BZ3      HAAA   CAA    OAH     109.470    3.000
 BZ3      HAAB   CAA    OAH     109.470    3.000
 BZ3      CAA    OAH    CAI     120.000    3.000
 BZ3      OAH    CAI    CAC     120.000    3.000
 BZ3      OAH    CAI    CAF     120.000    3.000
 BZ3      CAC    CAI    CAF     120.000    3.000
 BZ3      CAI    CAC    HAC     120.000    3.000
 BZ3      CAI    CAC    CAE     120.000    3.000
 BZ3      HAC    CAC    CAE     120.000    3.000
 BZ3      CAI    CAF    HAF     120.000    3.000
 BZ3      CAI    CAF    CAJ     120.000    3.000
 BZ3      HAF    CAF    CAJ     120.000    3.000
 BZ3      CAF    CAJ    CAD     126.000    3.000
 BZ3      CAF    CAJ    CAK     120.000    3.000
 BZ3      CAD    CAJ    CAK     120.000    3.000
 BZ3      CAJ    CAD    HAD     108.000    3.000
 BZ3      CAJ    CAD    CAB     108.000    3.000
 BZ3      HAD    CAD    CAB     126.000    3.000
 BZ3      CAJ    CAK    CAE     120.000    3.000
 BZ3      CAJ    CAK    NAG     108.000    3.000
 BZ3      CAE    CAK    NAG     132.000    3.000
 BZ3      CAK    CAE    HAE     120.000    3.000
 BZ3      CAK    CAE    CAC     120.000    3.000
 BZ3      HAE    CAE    CAC     120.000    3.000
 BZ3      CAK    NAG    HNAG    126.000    3.000
 BZ3      CAK    NAG    CAB     108.000    3.000
 BZ3      HNAG   NAG    CAB     126.000    3.000
 BZ3      NAG    CAB    HAB     126.000    3.000
 BZ3      NAG    CAB    CAD     108.000    3.000
 BZ3      HAB    CAB    CAD     126.000    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
 BZ3      var_1    HAAB   CAA    OAH    CAI      -60.023   20.000   1
 BZ3      var_2    CAA    OAH    CAI    CAF      179.952   20.000   1
 BZ3      CONST_1  OAH    CAI    CAC    CAE      180.000    0.000   0
 BZ3      CONST_2  CAI    CAC    CAE    CAK        0.000    0.000   0
 BZ3      CONST_3  OAH    CAI    CAF    CAJ      180.000    0.000   0
 BZ3      CONST_4  CAI    CAF    CAJ    CAK        0.000    0.000   0
 BZ3      CONST_5  CAF    CAJ    CAD    CAB      180.000    0.000   0
 BZ3      CONST_6  CAF    CAJ    CAK    NAG      180.000    0.000   0
 BZ3      CONST_7  CAJ    CAK    CAE    CAC        0.000    0.000   0
 BZ3      CONST_8  CAJ    CAK    NAG    CAB        0.000    0.000   0
 BZ3      CONST_9  CAK    NAG    CAB    CAD        0.000    0.000   0
 BZ3      CONST_10 NAG    CAB    CAD    CAJ        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
 BZ3      plan-1    CAB       0.020
 BZ3      plan-1    CAD       0.020
 BZ3      plan-1    NAG       0.020
 BZ3      plan-1    HAB       0.020
 BZ3      plan-1    CAJ       0.020
 BZ3      plan-1    HAD       0.020
 BZ3      plan-1    CAK       0.020
 BZ3      plan-1    HNAG      0.020
 BZ3      plan-1    CAF       0.020
 BZ3      plan-1    CAE       0.020
 BZ3      plan-1    CAC       0.020
 BZ3      plan-1    CAI       0.020
 BZ3      plan-1    HAC       0.020
 BZ3      plan-1    HAE       0.020
 BZ3      plan-1    HAF       0.020
 BZ3      plan-1    OAH       0.020
# ------------------------------------------------------
