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
BCP      BCP '2-BROMO-6-CHLORO-PURINE             ' non-polymer        13  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BCP
#
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
 BCP           BR     BR   BR        0.000      0.000    0.000    0.000
 BCP           C2     C    CR6       0.000     -1.734    0.000   -0.756
 BCP           N1     N    NRD6      0.000     -2.780    0.000    0.051
 BCP           N3     N    NRD6      0.000     -1.854    0.000   -2.066
 BCP           C4     C    CR56      0.000     -3.061    0.000   -2.633
 BCP           N9     N    NRD5      0.000     -3.508    0.000   -3.903
 BCP           C8     C    CR15      0.000     -4.811    0.000   -3.912
 BCP           H8     H    H         0.000     -5.425    0.000   -4.804
 BCP           N7     N    NR15      0.000     -5.288    0.000   -2.646
 BCP           H7     H    H         0.000     -6.288    0.003   -2.363
 BCP           C5     C    CR56      0.000     -4.197   -0.004   -1.801
 BCP           C6     C    CR6       0.000     -4.015    0.000   -0.426
 BCP           CL     CL   CL        0.000     -5.379    0.000    0.647
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
 BCP      BR     n/a    C2     START
 BCP      C2     BR     N3     .
 BCP      N1     C2     .      .
 BCP      N3     C2     C4     .
 BCP      C4     N3     N9     .
 BCP      N9     C4     C8     .
 BCP      C8     N9     N7     .
 BCP      H8     C8     .      .
 BCP      N7     C8     C5     .
 BCP      H7     N7     .      .
 BCP      C5     N7     C6     .
 BCP      C6     C5     CL     .
 BCP      CL     C6     .      END
 BCP      C6     N1     .    ADD
 BCP      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
 BCP      CL     C6        single      1.795    0.020
 BCP      C6     N1        double      1.350    0.020
 BCP      C6     C5        single      1.490    0.020
 BCP      N1     C2        single      1.350    0.020
 BCP      C2     BR        single      1.890    0.020
 BCP      N3     C2        double      1.350    0.020
 BCP      C5     C4        double      1.490    0.020
 BCP      C5     N7        single      1.340    0.020
 BCP      C4     N3        single      1.355    0.020
 BCP      N9     C4        single      1.350    0.020
 BCP      N7     C8        single      1.350    0.020
 BCP      H7     N7        single      1.040    0.020
 BCP      C8     N9        double      1.350    0.020
 BCP      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
 BCP      BR     C2     N1      120.000    3.000
 BCP      BR     C2     N3      120.000    3.000
 BCP      N1     C2     N3      120.000    3.000
 BCP      C2     N1     C6      120.000    3.000
 BCP      C2     N3     C4      120.000    3.000
 BCP      N3     C4     N9      120.000    3.000
 BCP      N3     C4     C5      120.000    3.000
 BCP      N9     C4     C5      108.000    3.000
 BCP      C4     N9     C8      108.000    3.000
 BCP      N9     C8     H8      126.000    3.000
 BCP      N9     C8     N7      108.000    3.000
 BCP      H8     C8     N7      126.000    3.000
 BCP      C8     N7     H7      126.000    3.000
 BCP      C8     N7     C5      108.000    3.000
 BCP      H7     N7     C5      126.000    3.000
 BCP      N7     C5     C6      132.000    3.000
 BCP      N7     C5     C4      108.000    3.000
 BCP      C6     C5     C4      120.000    3.000
 BCP      C5     C6     CL      120.000    3.000
 BCP      C5     C6     N1      120.000    3.000
 BCP      CL     C6     N1      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
 BCP      CONST_1  BR     C2     N1     C6       180.000    0.000   0
 BCP      CONST_2  BR     C2     N3     C4       180.000    0.000   0
 BCP      CONST_3  C2     N3     C4     N9       180.000    0.000   0
 BCP      CONST_4  N3     C4     N9     C8       180.000    0.000   0
 BCP      CONST_5  C4     N9     C8     N7         0.000    0.000   0
 BCP      CONST_6  N9     C8     N7     C5         0.000    0.000   0
 BCP      CONST_7  C8     N7     C5     C6       180.000    0.000   0
 BCP      CONST_8  N7     C5     C4     N3       180.000    0.000   0
 BCP      CONST_9  N7     C5     C6     CL         0.000    0.000   0
 BCP      CONST_10 C5     C6     N1     C2         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
 BCP      plan-1    C6        0.020
 BCP      plan-1    CL        0.020
 BCP      plan-1    N1        0.020
 BCP      plan-1    C5        0.020
 BCP      plan-1    C2        0.020
 BCP      plan-1    N3        0.020
 BCP      plan-1    BR        0.020
 BCP      plan-1    C4        0.020
 BCP      plan-1    N7        0.020
 BCP      plan-1    C8        0.020
 BCP      plan-1    N9        0.020
 BCP      plan-1    H7        0.020
 BCP      plan-1    H8        0.020
# ------------------------------------------------------
