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
BOA      BOA '2-BROMO-6-HYDROXY-PURINE            ' non-polymer        14  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BOA
#
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
 BOA           BR     BR   BR        0.000      0.000    0.000    0.000
 BOA           C2     C    CR6       0.000     -1.736    0.002   -0.749
 BOA           N1     N    NRD6      0.000     -1.861    0.015   -2.064
 BOA           N3     N    NRD6      0.000     -2.774   -0.006    0.058
 BOA           C4     C    CR56      0.000     -4.016   -0.004   -0.433
 BOA           N9     N    NRD5      0.000     -5.247   -0.012    0.112
 BOA           C8     C    CR15      0.000     -6.147   -0.004   -0.831
 BOA           H8     H    H         0.000     -7.218   -0.007   -0.666
 BOA           N7     N    NR15      0.000     -5.551    0.008   -2.044
 BOA           H7     H    H         0.000     -6.030    0.012   -2.967
 BOA           C5     C    CR56      0.000     -4.189    0.013   -1.828
 BOA           C6     C    CR6       0.000     -3.057    0.019   -2.640
 BOA           O6     O    OH1       0.000     -3.175    0.033   -3.990
 BOA           H6     H    H         0.000     -3.201   -0.876   -4.319
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
 BOA      BR     n/a    C2     START
 BOA      C2     BR     N3     .
 BOA      N1     C2     .      .
 BOA      N3     C2     C4     .
 BOA      C4     N3     N9     .
 BOA      N9     C4     C8     .
 BOA      C8     N9     N7     .
 BOA      H8     C8     .      .
 BOA      N7     C8     C5     .
 BOA      H7     N7     .      .
 BOA      C5     N7     C6     .
 BOA      C6     C5     O6     .
 BOA      O6     C6     H6     .
 BOA      H6     O6     .      END
 BOA      C6     N1     .    ADD
 BOA      C5     C4     .    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
 BOA      O6     C6        single      1.362    0.020
 BOA      H6     O6        single      0.967    0.020
 BOA      C6     N1        double      1.350    0.020
 BOA      C6     C5        single      1.490    0.020
 BOA      N1     C2        single      1.350    0.020
 BOA      C2     BR        single      1.890    0.020
 BOA      N3     C2        double      1.350    0.020
 BOA      C5     C4        double      1.490    0.020
 BOA      C5     N7        single      1.340    0.020
 BOA      C4     N3        single      1.355    0.020
 BOA      N9     C4        single      1.350    0.020
 BOA      N7     C8        single      1.350    0.020
 BOA      H7     N7        single      1.040    0.020
 BOA      C8     N9        double      1.350    0.020
 BOA      H8     C8        single      1.083    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
 BOA      BR     C2     N1      120.000    3.000
 BOA      BR     C2     N3      120.000    3.000
 BOA      N1     C2     N3      120.000    3.000
 BOA      C2     N1     C6      120.000    3.000
 BOA      C2     N3     C4      120.000    3.000
 BOA      N3     C4     N9      120.000    3.000
 BOA      N3     C4     C5      120.000    3.000
 BOA      N9     C4     C5      108.000    3.000
 BOA      C4     N9     C8      108.000    3.000
 BOA      N9     C8     H8      126.000    3.000
 BOA      N9     C8     N7      108.000    3.000
 BOA      H8     C8     N7      126.000    3.000
 BOA      C8     N7     H7      126.000    3.000
 BOA      C8     N7     C5      108.000    3.000
 BOA      H7     N7     C5      126.000    3.000
 BOA      N7     C5     C6      132.000    3.000
 BOA      N7     C5     C4      108.000    3.000
 BOA      C6     C5     C4      120.000    3.000
 BOA      C5     C6     O6      120.000    3.000
 BOA      C5     C6     N1      120.000    3.000
 BOA      O6     C6     N1      120.000    3.000
 BOA      C6     O6     H6      109.470    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
 BOA      CONST_1  BR     C2     N1     C6       180.000    0.000   0
 BOA      CONST_2  BR     C2     N3     C4       180.000    0.000   0
 BOA      CONST_3  C2     N3     C4     N9       180.000    0.000   0
 BOA      CONST_4  N3     C4     N9     C8       180.000    0.000   0
 BOA      CONST_5  C4     N9     C8     N7         0.000    0.000   0
 BOA      CONST_6  N9     C8     N7     C5         0.000    0.000   0
 BOA      CONST_7  C8     N7     C5     C6       180.000    0.000   0
 BOA      CONST_8  N7     C5     C4     N3       180.000    0.000   0
 BOA      CONST_9  N7     C5     C6     O6         0.000    0.000   0
 BOA      CONST_10 C5     C6     N1     C2         0.000    0.000   0
 BOA      var_1    C5     C6     O6     H6       -90.264   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
 BOA      plan-1    C6        0.020
 BOA      plan-1    O6        0.020
 BOA      plan-1    N1        0.020
 BOA      plan-1    C5        0.020
 BOA      plan-1    C2        0.020
 BOA      plan-1    N3        0.020
 BOA      plan-1    BR        0.020
 BOA      plan-1    C4        0.020
 BOA      plan-1    N7        0.020
 BOA      plan-1    C8        0.020
 BOA      plan-1    N9        0.020
 BOA      plan-1    H7        0.020
 BOA      plan-1    H8        0.020
# ------------------------------------------------------
