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
B3M      B3M '(3R)-3-amino-5-(methylsulfanyl)penta' non-polymer        22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3M
#
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
 B3M           OXT    O    OC       -0.500      0.000    0.000    0.000
 B3M           C      C    C         0.000     -1.192    0.356    0.133
 B3M           O      O    OC       -0.500     -1.460    1.514    0.522
 B3M           CA     C    CH2       0.000     -2.306   -0.612   -0.177
 B3M           HA     H    H         0.000     -2.217   -1.488    0.469
 B3M           HAA    H    H         0.000     -2.236   -0.923   -1.221
 B3M           CB     C    CH1       0.000     -3.655    0.069    0.066
 B3M           HB     H    H         0.000     -3.687    0.461    1.092
 B3M           N      N    NH2       0.000     -3.824    1.174   -0.887
 B3M           HNA    H    H         0.000     -4.567    1.146   -1.576
 B3M           HN     H    H         0.000     -3.200    1.972   -0.862
 B3M           CG     C    CH2       0.000     -4.781   -0.948   -0.127
 B3M           HG     H    H         0.000     -4.605   -1.811    0.518
 B3M           HGA    H    H         0.000     -4.803   -1.273   -1.169
 B3M           CD     C    CH2       0.000     -6.119   -0.302    0.236
 B3M           HD     H    H         0.000     -6.292    0.562   -0.410
 B3M           HDA    H    H         0.000     -6.095    0.023    1.278
 B3M           SE     S    S2        0.000     -7.455   -1.508    0.007
 B3M           CF     C    CH3       0.000     -8.936   -0.572    0.480
 B3M           HFB    H    H         0.000     -9.046    0.277   -0.149
 B3M           HFA    H    H         0.000     -9.799   -1.184    0.386
 B3M           HF     H    H         0.000     -8.854   -0.245    1.488
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
 B3M      OXT    n/a    C      START
 B3M      C      OXT    CA     .
 B3M      O      C      .      .
 B3M      CA     C      CB     .
 B3M      HA     CA     .      .
 B3M      HAA    CA     .      .
 B3M      CB     CA     CG     .
 B3M      HB     CB     .      .
 B3M      N      CB     HN     .
 B3M      HNA    N      .      .
 B3M      HN     N      .      .
 B3M      CG     CB     CD     .
 B3M      HG     CG     .      .
 B3M      HGA    CG     .      .
 B3M      CD     CG     SE     .
 B3M      HD     CD     .      .
 B3M      HDA    CD     .      .
 B3M      SE     CD     CF     .
 B3M      CF     SE     HF     .
 B3M      HFB    CF     .      .
 B3M      HFA    CF     .      .
 B3M      HF     CF     .      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
 B3M      HN     N         single      1.010    0.020
 B3M      HNA    N         single      1.010    0.020
 B3M      HA     CA        single      1.092    0.020
 B3M      CA     C         single      1.510    0.020
 B3M      C      OXT       deloc       1.250    0.020
 B3M      O      C         deloc       1.250    0.020
 B3M      N      CB        single      1.450    0.020
 B3M      CB     CA        single      1.524    0.020
 B3M      CG     CB        single      1.524    0.020
 B3M      HGA    CG        single      1.092    0.020
 B3M      CD     CG        single      1.524    0.020
 B3M      HDA    CD        single      1.092    0.020
 B3M      SE     CD        single      1.762    0.020
 B3M      CF     SE        single      1.762    0.020
 B3M      HF     CF        single      1.059    0.020
 B3M      HFA    CF        single      1.059    0.020
 B3M      HAA    CA        single      1.092    0.020
 B3M      HB     CB        single      1.099    0.020
 B3M      HG     CG        single      1.092    0.020
 B3M      HD     CD        single      1.092    0.020
 B3M      HFB    CF        single      1.059    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
 B3M      OXT    C      O       123.000    3.000
 B3M      OXT    C      CA      118.500    3.000
 B3M      O      C      CA      118.500    3.000
 B3M      C      CA     HA      109.470    3.000
 B3M      C      CA     HAA     109.470    3.000
 B3M      C      CA     CB      109.470    3.000
 B3M      HA     CA     HAA     107.900    3.000
 B3M      HA     CA     CB      109.470    3.000
 B3M      HAA    CA     CB      109.470    3.000
 B3M      CA     CB     HB      108.340    3.000
 B3M      CA     CB     N       109.470    3.000
 B3M      CA     CB     CG      109.470    3.000
 B3M      HB     CB     N       109.470    3.000
 B3M      HB     CB     CG      108.340    3.000
 B3M      N      CB     CG      109.470    3.000
 B3M      CB     N      HNA     120.000    3.000
 B3M      CB     N      HN      120.000    3.000
 B3M      HNA    N      HN      120.000    3.000
 B3M      CB     CG     HG      109.470    3.000
 B3M      CB     CG     HGA     109.470    3.000
 B3M      CB     CG     CD      111.000    3.000
 B3M      HG     CG     HGA     107.900    3.000
 B3M      HG     CG     CD      109.470    3.000
 B3M      HGA    CG     CD      109.470    3.000
 B3M      CG     CD     HD      109.470    3.000
 B3M      CG     CD     HDA     109.470    3.000
 B3M      CG     CD     SE      109.500    3.000
 B3M      HD     CD     HDA     107.900    3.000
 B3M      HD     CD     SE      109.500    3.000
 B3M      HDA    CD     SE      109.500    3.000
 B3M      CD     SE     CF      103.010    3.000
 B3M      SE     CF     HFB     109.500    3.000
 B3M      SE     CF     HFA     109.500    3.000
 B3M      SE     CF     HF      109.500    3.000
 B3M      HFB    CF     HFA     109.470    3.000
 B3M      HFB    CF     HF      109.470    3.000
 B3M      HFA    CF     HF      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
 B3M      var_1    OXT    C      CA     CB      -179.976   20.000   3
 B3M      var_2    C      CA     CB     CG      -174.957   20.000   3
 B3M      var_3    CA     CB     N      HN       -63.923   20.000   1
 B3M      var_4    CA     CB     CG     CD       175.021   20.000   3
 B3M      var_5    CB     CG     CD     SE       179.985   20.000   3
 B3M      var_6    CG     CD     SE     CF       179.966   20.000   1
 B3M      var_7    CD     SE     CF     HF       -59.962   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B3M      chir_01  CB     N      CA     CG        positiv
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
 B3M      plan-1    N         0.020
 B3M      plan-1    CB        0.020
 B3M      plan-1    HN        0.020
 B3M      plan-1    HNA       0.020
 B3M      plan-2    C         0.020
 B3M      plan-2    CA        0.020
 B3M      plan-2    O         0.020
 B3M      plan-2    OXT       0.020
# ------------------------------------------------------
