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
B3Q      B3Q '(3S)-3,6-diamino-6-oxohexanoic acid ' non-polymer        22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3Q
#
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
 B3Q           OF1    O    O         0.000      0.000    0.000    0.000
 B3Q           CE     C    C         0.000     -0.411    1.094   -0.328
 B3Q           NF2    N    NH2       0.000      0.460    2.080   -0.623
 B3Q           H12    H    H         0.000      1.458    1.913   -0.572
 B3Q           H11    H    H         0.000      0.122    2.995   -0.897
 B3Q           CD     C    CH2       0.000     -1.893    1.350   -0.406
 B3Q           H8     H    H         0.000     -2.159    1.642   -1.424
 B3Q           H9     H    H         0.000     -2.160    2.153    0.284
 B3Q           CG     C    CH2       0.000     -2.651    0.076   -0.025
 B3Q           HG     H    H         0.000     -2.383   -0.215    0.993
 B3Q           HGA    H    H         0.000     -2.382   -0.727   -0.714
 B3Q           CB     C    CH1       0.000     -4.157    0.336   -0.104
 B3Q           HB     H    H         0.000     -4.411    0.716   -1.104
 B3Q           N      N    NH2       0.000     -4.536    1.331    0.909
 B3Q           HNA    H    H         0.000     -4.963    2.207    0.631
 B3Q           HN     H    H         0.000     -4.373    1.148    1.892
 B3Q           CA     C    CH2       0.000     -4.914   -0.969    0.155
 B3Q           HA     H    H         0.000     -4.729   -1.299    1.179
 B3Q           HAA    H    H         0.000     -4.567   -1.735   -0.542
 B3Q           C      C    C         0.000     -6.390   -0.740   -0.043
 B3Q           O      O    OC       -0.500     -6.809    0.392   -0.370
 B3Q           OXT    O    OC       -0.500     -7.196   -1.684    0.119
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
 B3Q      OF1    n/a    CE     START
 B3Q      CE     OF1    CD     .
 B3Q      NF2    CE     H11    .
 B3Q      H12    NF2    .      .
 B3Q      H11    NF2    .      .
 B3Q      CD     CE     CG     .
 B3Q      H8     CD     .      .
 B3Q      H9     CD     .      .
 B3Q      CG     CD     CB     .
 B3Q      HG     CG     .      .
 B3Q      HGA    CG     .      .
 B3Q      CB     CG     CA     .
 B3Q      HB     CB     .      .
 B3Q      N      CB     HN     .
 B3Q      HNA    N      .      .
 B3Q      HN     N      .      .
 B3Q      CA     CB     C      .
 B3Q      HA     CA     .      .
 B3Q      HAA    CA     .      .
 B3Q      C      CA     OXT    .
 B3Q      O      C      .      .
 B3Q      OXT    C      .      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
 B3Q      HN     N         single      1.010    0.020
 B3Q      HNA    N         single      1.010    0.020
 B3Q      N      CB        single      1.450    0.020
 B3Q      CB     CG        single      1.524    0.020
 B3Q      HG     CG        single      1.092    0.020
 B3Q      HGA    CG        single      1.092    0.020
 B3Q      CG     CD        single      1.524    0.020
 B3Q      CA     CB        single      1.524    0.020
 B3Q      HA     CA        single      1.092    0.020
 B3Q      C      CA        single      1.510    0.020
 B3Q      OXT    C         deloc       1.250    0.020
 B3Q      O      C         deloc       1.250    0.020
 B3Q      HB     CB        single      1.099    0.020
 B3Q      HAA    CA        single      1.092    0.020
 B3Q      CD     CE        single      1.510    0.020
 B3Q      H8     CD        single      1.092    0.020
 B3Q      H9     CD        single      1.092    0.020
 B3Q      NF2    CE        single      1.332    0.020
 B3Q      CE     OF1       double      1.220    0.020
 B3Q      H11    NF2       single      1.010    0.020
 B3Q      H12    NF2       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
 B3Q      OF1    CE     NF2     123.000    3.000
 B3Q      OF1    CE     CD      120.500    3.000
 B3Q      NF2    CE     CD      116.500    3.000
 B3Q      CE     NF2    H12     120.000    3.000
 B3Q      CE     NF2    H11     120.000    3.000
 B3Q      H12    NF2    H11     120.000    3.000
 B3Q      CE     CD     H8      109.470    3.000
 B3Q      CE     CD     H9      109.470    3.000
 B3Q      CE     CD     CG      109.470    3.000
 B3Q      H8     CD     H9      107.900    3.000
 B3Q      H8     CD     CG      109.470    3.000
 B3Q      H9     CD     CG      109.470    3.000
 B3Q      CD     CG     HG      109.470    3.000
 B3Q      CD     CG     HGA     109.470    3.000
 B3Q      CD     CG     CB      111.000    3.000
 B3Q      HG     CG     HGA     107.900    3.000
 B3Q      HG     CG     CB      109.470    3.000
 B3Q      HGA    CG     CB      109.470    3.000
 B3Q      CG     CB     HB      108.340    3.000
 B3Q      CG     CB     N       109.470    3.000
 B3Q      CG     CB     CA      109.470    3.000
 B3Q      HB     CB     N       109.470    3.000
 B3Q      HB     CB     CA      108.340    3.000
 B3Q      N      CB     CA      109.470    3.000
 B3Q      CB     N      HNA     120.000    3.000
 B3Q      CB     N      HN      120.000    3.000
 B3Q      HNA    N      HN      120.000    3.000
 B3Q      CB     CA     HA      109.470    3.000
 B3Q      CB     CA     HAA     109.470    3.000
 B3Q      CB     CA     C       109.470    3.000
 B3Q      HA     CA     HAA     107.900    3.000
 B3Q      HA     CA     C       109.470    3.000
 B3Q      HAA    CA     C       109.470    3.000
 B3Q      CA     C      O       118.500    3.000
 B3Q      CA     C      OXT     118.500    3.000
 B3Q      O      C      OXT     123.000    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
 B3Q      CONST_1  OF1    CE     NF2    H11      180.000    0.000   0
 B3Q      var_1    OF1    CE     CD     CG        -0.011   20.000   3
 B3Q      var_2    CE     CD     CG     CB      -179.981   20.000   3
 B3Q      var_3    CD     CG     CB     CA       174.971   20.000   3
 B3Q      var_4    CG     CB     N      HN       -59.948   20.000   1
 B3Q      var_5    CG     CB     CA     C       -175.045   20.000   3
 B3Q      var_6    CB     CA     C      OXT      179.956   20.000   3
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
 B3Q      chir_01  CB     N      CG     CA        negativ
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
 B3Q      plan-1    N         0.020
 B3Q      plan-1    CB        0.020
 B3Q      plan-1    HN        0.020
 B3Q      plan-1    HNA       0.020
 B3Q      plan-2    C         0.020
 B3Q      plan-2    CA        0.020
 B3Q      plan-2    O         0.020
 B3Q      plan-2    OXT       0.020
 B3Q      plan-3    CE        0.020
 B3Q      plan-3    CD        0.020
 B3Q      plan-3    NF2       0.020
 B3Q      plan-3    OF1       0.020
 B3Q      plan-3    H12       0.020
 B3Q      plan-3    H11       0.020
 B3Q      plan-4    NF2       0.020
 B3Q      plan-4    CE        0.020
 B3Q      plan-4    H11       0.020
 B3Q      plan-4    H12       0.020
# ------------------------------------------------------
