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
BMD      BMD 'BUTYRAMIDE                          ' non-polymer        15   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BMD
#
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
 BMD           OA     O    O         0.000      0.000    0.000    0.000
 BMD           CA     C    C         0.000     -1.115    0.000   -0.474
 BMD           NA     N    NH2       0.000     -1.278    0.000   -1.812
 BMD           HN2    H    H         0.000     -2.207    0.000   -2.214
 BMD           HN1    H    H         0.000     -0.471    0.000   -2.425
 BMD           C1     C    CH2       0.000     -2.319    0.000    0.431
 BMD           H12    H    H         0.000     -2.919   -0.891    0.236
 BMD           H11    H    H         0.000     -2.919    0.891    0.236
 BMD           C2     C    CH2       0.000     -1.861    0.000    1.890
 BMD           H22    H    H         0.000     -1.259    0.891    2.081
 BMD           H21    H    H         0.000     -1.259   -0.891    2.081
 BMD           C3     C    CH3       0.000     -3.083    0.000    2.809
 BMD           H31    H    H         0.000     -2.768    0.000    3.821
 BMD           H32    H    H         0.000     -3.668    0.865    2.624
 BMD           H33    H    H         0.000     -3.668   -0.865    2.624
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
 BMD      OA     n/a    CA     START
 BMD      CA     OA     C1     .
 BMD      NA     CA     HN1    .
 BMD      HN2    NA     .      .
 BMD      HN1    NA     .      .
 BMD      C1     CA     C2     .
 BMD      H12    C1     .      .
 BMD      H11    C1     .      .
 BMD      C2     C1     C3     .
 BMD      H22    C2     .      .
 BMD      H21    C2     .      .
 BMD      C3     C2     H33    .
 BMD      H31    C3     .      .
 BMD      H32    C3     .      .
 BMD      H33    C3     .      END
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
 BMD      C3     C2        single      1.513    0.020
 BMD      H33    C3        single      1.059    0.020
 BMD      H32    C3        single      1.059    0.020
 BMD      H31    C3        single      1.059    0.020
 BMD      C2     C1        single      1.524    0.020
 BMD      H22    C2        single      1.092    0.020
 BMD      H21    C2        single      1.092    0.020
 BMD      C1     CA        single      1.510    0.020
 BMD      H12    C1        single      1.092    0.020
 BMD      H11    C1        single      1.092    0.020
 BMD      CA     OA        double      1.220    0.020
 BMD      NA     CA        single      1.332    0.020
 BMD      HN1    NA        single      1.010    0.020
 BMD      HN2    NA        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
 BMD      OA     CA     NA      123.000    3.000
 BMD      OA     CA     C1      120.500    3.000
 BMD      NA     CA     C1      116.500    3.000
 BMD      CA     NA     HN2     120.000    3.000
 BMD      CA     NA     HN1     120.000    3.000
 BMD      HN2    NA     HN1     120.000    3.000
 BMD      CA     C1     H12     109.470    3.000
 BMD      CA     C1     H11     109.470    3.000
 BMD      CA     C1     C2      109.470    3.000
 BMD      H12    C1     H11     107.900    3.000
 BMD      H12    C1     C2      109.470    3.000
 BMD      H11    C1     C2      109.470    3.000
 BMD      C1     C2     H22     109.470    3.000
 BMD      C1     C2     H21     109.470    3.000
 BMD      C1     C2     C3      111.000    3.000
 BMD      H22    C2     H21     107.900    3.000
 BMD      H22    C2     C3      109.470    3.000
 BMD      H21    C2     C3      109.470    3.000
 BMD      C2     C3     H31     109.470    3.000
 BMD      C2     C3     H32     109.470    3.000
 BMD      C2     C3     H33     109.470    3.000
 BMD      H31    C3     H32     109.470    3.000
 BMD      H31    C3     H33     109.470    3.000
 BMD      H32    C3     H33     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
 BMD      CONST_1  OA     CA     NA     HN1        0.000    0.000   0
 BMD      var_1    OA     CA     C1     C2         0.000   20.000   3
 BMD      var_2    CA     C1     C2     C3       180.000   20.000   3
 BMD      var_3    C1     C2     C3     H33       60.003   20.000   3
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
 BMD      plan-1    CA        0.020
 BMD      plan-1    C1        0.020
 BMD      plan-1    OA        0.020
 BMD      plan-1    NA        0.020
 BMD      plan-1    HN2       0.020
 BMD      plan-1    HN1       0.020
 BMD      plan-2    NA        0.020
 BMD      plan-2    CA        0.020
 BMD      plan-2    HN1       0.020
 BMD      plan-2    HN2       0.020
# ------------------------------------------------------
