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
BVC      BVC '1-THIEN-3-YLMETHANAMINE             ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BVC
#
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
 BVC           N7     N    NH2       0.000      0.000    0.000    0.000
 BVC           HN71   H    H         0.000     -0.141    0.010   -1.003
 BVC           HN72   H    H         0.000      0.944    0.009    0.369
 BVC           C6     C    CH2       0.000     -1.153   -0.028    0.910
 BVC           H61    H    H         0.000     -1.131    0.856    1.551
 BVC           H62    H    H         0.000     -1.104   -0.926    1.530
 BVC           C4     C    CR5       0.000     -2.428   -0.038    0.107
 BVC           C3     C    CR15      0.000     -2.992   -1.210   -0.274
 BVC           H3     H    H         0.000     -2.657   -2.222   -0.084
 BVC           S2     S    S2        0.000     -4.433   -0.652   -1.170
 BVC           C5     C    CR15      0.000     -3.042    1.148   -0.247
 BVC           H5     H    H         0.000     -2.617    2.098    0.053
 BVC           C1     C    CR15      0.000     -4.185    1.106   -0.975
 BVC           H1     H    H         0.000     -4.790    1.925   -1.343
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
 BVC      N7     n/a    C6     START
 BVC      HN71   N7     .      .
 BVC      HN72   N7     .      .
 BVC      C6     N7     C4     .
 BVC      H61    C6     .      .
 BVC      H62    C6     .      .
 BVC      C4     C6     C5     .
 BVC      C3     C4     S2     .
 BVC      H3     C3     .      .
 BVC      S2     C3     .      .
 BVC      C5     C4     C1     .
 BVC      H5     C5     .      .
 BVC      C1     C5     H1     .
 BVC      H1     C1     .      END
 BVC      C1     S2     .    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
 BVC      C1     S2        single      1.745    0.020
 BVC      C1     C5        double      1.380    0.020
 BVC      H1     C1        single      1.083    0.020
 BVC      S2     C3        single      1.745    0.020
 BVC      C3     C4        double      1.387    0.020
 BVC      H3     C3        single      1.083    0.020
 BVC      C5     C4        single      1.387    0.020
 BVC      C4     C6        single      1.510    0.020
 BVC      H5     C5        single      1.083    0.020
 BVC      C6     N7        single      1.450    0.020
 BVC      H61    C6        single      1.092    0.020
 BVC      H62    C6        single      1.092    0.020
 BVC      HN71   N7        single      1.010    0.020
 BVC      HN72   N7        single      1.010    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
 BVC      HN71   N7     HN72    120.000    3.000
 BVC      HN71   N7     C6      120.000    3.000
 BVC      HN72   N7     C6      120.000    3.000
 BVC      N7     C6     H61     109.470    3.000
 BVC      N7     C6     H62     109.470    3.000
 BVC      N7     C6     C4      109.500    3.000
 BVC      H61    C6     H62     107.900    3.000
 BVC      H61    C6     C4      109.470    3.000
 BVC      H62    C6     C4      109.470    3.000
 BVC      C6     C4     C3      126.000    3.000
 BVC      C6     C4     C5      126.000    3.000
 BVC      C3     C4     C5      108.000    3.000
 BVC      C4     C3     H3      126.000    3.000
 BVC      C4     C3     S2      108.000    3.000
 BVC      H3     C3     S2      108.000    3.000
 BVC      C3     S2     C1       98.085    3.000
 BVC      C4     C5     H5      126.000    3.000
 BVC      C4     C5     C1      108.000    3.000
 BVC      H5     C5     C1      126.000    3.000
 BVC      C5     C1     H1      126.000    3.000
 BVC      C5     C1     S2      108.000    3.000
 BVC      H1     C1     S2      108.000    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
 BVC      var_1    HN72   N7     C6     C4      -179.962   20.000   1
 BVC      var_2    N7     C6     C4     C5       -90.287   20.000   2
 BVC      CONST_1  C6     C4     C3     S2       180.000    0.000   0
 BVC      CONST_2  C4     C3     S2     C1         0.000    0.000   0
 BVC      CONST_3  C6     C4     C5     C1       180.000    0.000   0
 BVC      CONST_4  C4     C5     C1     S2         0.000    0.000   0
 BVC      CONST_5  C5     C1     S2     C3         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
 BVC      plan-1    C1        0.020
 BVC      plan-1    S2        0.020
 BVC      plan-1    C5        0.020
 BVC      plan-1    H1        0.020
 BVC      plan-1    C3        0.020
 BVC      plan-1    C4        0.020
 BVC      plan-1    H3        0.020
 BVC      plan-1    C6        0.020
 BVC      plan-1    H5        0.020
 BVC      plan-2    N7        0.020
 BVC      plan-2    C6        0.020
 BVC      plan-2    HN71      0.020
 BVC      plan-2    HN72      0.020
# ------------------------------------------------------
