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
LBP      LBP '(2S)-2-amino-4-(S-butyl-N-phosphonos' non-polymer        36  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LBP
#
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
 LBP           OP3    O    O         0.000      0.000    0.000    0.000
 LBP           P      P    P         0.000     -0.775    1.256    0.109
 LBP           OP1    O    OH1       0.000     -0.011    2.429   -0.687
 LBP           HOP1   H    H         0.000      0.885    2.684   -0.428
 LBP           OP2    O    OH1       0.000     -0.919    1.665    1.659
 LBP           HOP2   H    H         0.000     -1.402    2.466    1.904
 LBP           NS     N    N         0.000     -2.265    1.037   -0.540
 LBP           S      S    ST        0.000     -3.216    0.069    0.083
 LBP           OS     O    O         0.000     -3.314    0.402    1.461
 LBP           CD     C    CH2       0.000     -2.569   -1.600   -0.215
 LBP           HD     H    H         0.000     -1.614   -1.717    0.301
 LBP           HDA    H    H         0.000     -2.423   -1.747   -1.287
 LBP           CE     C    CH2       0.000     -3.565   -2.635    0.312
 LBP           HE     H    H         0.000     -4.493   -2.569   -0.259
 LBP           HEA    H    H         0.000     -3.772   -2.437    1.366
 LBP           CF     C    CH2       0.000     -2.971   -4.037    0.163
 LBP           HF     H    H         0.000     -2.042   -4.100    0.733
 LBP           HFA    H    H         0.000     -2.763   -4.233   -0.891
 LBP           C18    C    CH3       0.000     -3.966   -5.072    0.689
 LBP           H18B   H    H         0.000     -4.869   -5.012    0.136
 LBP           H18A   H    H         0.000     -3.557   -6.045    0.588
 LBP           H18    H    H         0.000     -4.170   -4.883    1.712
 LBP           CG     C    CH2       0.000     -4.791    0.198   -0.808
 LBP           HG     H    H         0.000     -5.484   -0.557   -0.432
 LBP           HGA    H    H         0.000     -4.620    0.035   -1.874
 LBP           CB     C    CH2       0.000     -5.385    1.591   -0.592
 LBP           HB     H    H         0.000     -4.690    2.345   -0.968
 LBP           HBA    H    H         0.000     -5.554    1.753    0.475
 LBP           CA     C    CH1       0.000     -6.713    1.701   -1.343
 LBP           HA     H    H         0.000     -7.380    0.886   -1.028
 LBP           N      N    NH2       0.000     -6.468    1.603   -2.788
 LBP           HNA    H    H         0.000     -6.894    0.860   -3.330
 LBP           HN     H    H         0.000     -5.871    2.277   -3.253
 LBP           C1     C    C         0.000     -7.358    3.027   -1.031
 LBP           O1     O    OC       -0.500     -7.987    3.181    0.039
 LBP           O1T    O    OC       -0.500     -7.265    3.974   -1.844
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
 LBP      OP3    n/a    P      START
 LBP      P      OP3    NS     .
 LBP      OP1    P      HOP1   .
 LBP      HOP1   OP1    .      .
 LBP      OP2    P      HOP2   .
 LBP      HOP2   OP2    .      .
 LBP      NS     P      S      .
 LBP      S      NS     CG     .
 LBP      OS     S      .      .
 LBP      CD     S      CE     .
 LBP      HD     CD     .      .
 LBP      HDA    CD     .      .
 LBP      CE     CD     CF     .
 LBP      HE     CE     .      .
 LBP      HEA    CE     .      .
 LBP      CF     CE     C18    .
 LBP      HF     CF     .      .
 LBP      HFA    CF     .      .
 LBP      C18    CF     H18    .
 LBP      H18B   C18    .      .
 LBP      H18A   C18    .      .
 LBP      H18    C18    .      .
 LBP      CG     S      CB     .
 LBP      HG     CG     .      .
 LBP      HGA    CG     .      .
 LBP      CB     CG     CA     .
 LBP      HB     CB     .      .
 LBP      HBA    CB     .      .
 LBP      CA     CB     C1     .
 LBP      HA     CA     .      .
 LBP      N      CA     HN     .
 LBP      HNA    N      .      .
 LBP      HN     N      .      .
 LBP      C1     CA     O1T    .
 LBP      O1     C1     .      .
 LBP      O1T    C1     .      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
 LBP      N      CA        single      1.450    0.020
 LBP      NS     P         single      1.670    0.020
 LBP      OP2    P         single      1.610    0.020
 LBP      CG     S         single      1.662    0.020
 LBP      OS     S         double      1.436    0.020
 LBP      O1     C1        deloc       1.250    0.020
 LBP      C1     CA        single      1.500    0.020
 LBP      CA     CB        single      1.524    0.020
 LBP      CD     S         single      1.662    0.020
 LBP      CE     CD        single      1.524    0.020
 LBP      CF     CE        single      1.524    0.020
 LBP      C18    CF        single      1.513    0.020
 LBP      CB     CG        single      1.524    0.020
 LBP      S      NS        double      1.520    0.020
 LBP      O1T    C1        deloc       1.250    0.020
 LBP      OP1    P         single      1.610    0.020
 LBP      P      OP3       double      1.480    0.020
 LBP      HN     N         single      1.010    0.020
 LBP      HNA    N         single      1.010    0.020
 LBP      HA     CA        single      1.099    0.020
 LBP      HB     CB        single      1.092    0.020
 LBP      HBA    CB        single      1.092    0.020
 LBP      HD     CD        single      1.092    0.020
 LBP      HDA    CD        single      1.092    0.020
 LBP      HE     CE        single      1.092    0.020
 LBP      HEA    CE        single      1.092    0.020
 LBP      HF     CF        single      1.092    0.020
 LBP      HFA    CF        single      1.092    0.020
 LBP      HG     CG        single      1.092    0.020
 LBP      HGA    CG        single      1.092    0.020
 LBP      H18    C18       single      1.059    0.020
 LBP      H18A   C18       single      1.059    0.020
 LBP      H18B   C18       single      1.059    0.020
 LBP      HOP1   OP1       single      0.967    0.020
 LBP      HOP2   OP2       single      0.967    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
 LBP      OP3    P      OP1     109.500    3.000
 LBP      OP3    P      OP2     109.500    3.000
 LBP      OP3    P      NS      109.500    3.000
 LBP      OP1    P      OP2     109.500    3.000
 LBP      OP1    P      NS      109.500    3.000
 LBP      OP2    P      NS      109.500    3.000
 LBP      P      OP1    HOP1    120.000    3.000
 LBP      P      OP2    HOP2    120.000    3.000
 LBP      P      NS     S       120.000    3.000
 LBP      NS     S      OS      109.500    3.000
 LBP      NS     S      CD      109.500    3.000
 LBP      NS     S      CG      109.500    3.000
 LBP      OS     S      CD      109.500    3.000
 LBP      OS     S      CG      109.500    3.000
 LBP      CD     S      CG      109.500    3.000
 LBP      S      CD     HD      109.500    3.000
 LBP      S      CD     HDA     109.500    3.000
 LBP      S      CD     CE      109.500    3.000
 LBP      HD     CD     HDA     107.900    3.000
 LBP      HD     CD     CE      109.470    3.000
 LBP      HDA    CD     CE      109.470    3.000
 LBP      CD     CE     HE      109.470    3.000
 LBP      CD     CE     HEA     109.470    3.000
 LBP      CD     CE     CF      111.000    3.000
 LBP      HE     CE     HEA     107.900    3.000
 LBP      HE     CE     CF      109.470    3.000
 LBP      HEA    CE     CF      109.470    3.000
 LBP      CE     CF     HF      109.470    3.000
 LBP      CE     CF     HFA     109.470    3.000
 LBP      CE     CF     C18     111.000    3.000
 LBP      HF     CF     HFA     107.900    3.000
 LBP      HF     CF     C18     109.470    3.000
 LBP      HFA    CF     C18     109.470    3.000
 LBP      CF     C18    H18B    109.470    3.000
 LBP      CF     C18    H18A    109.470    3.000
 LBP      CF     C18    H18     109.470    3.000
 LBP      H18B   C18    H18A    109.470    3.000
 LBP      H18B   C18    H18     109.470    3.000
 LBP      H18A   C18    H18     109.470    3.000
 LBP      S      CG     HG      109.500    3.000
 LBP      S      CG     HGA     109.500    3.000
 LBP      S      CG     CB      109.500    3.000
 LBP      HG     CG     HGA     107.900    3.000
 LBP      HG     CG     CB      109.470    3.000
 LBP      HGA    CG     CB      109.470    3.000
 LBP      CG     CB     HB      109.470    3.000
 LBP      CG     CB     HBA     109.470    3.000
 LBP      CG     CB     CA      111.000    3.000
 LBP      HB     CB     HBA     107.900    3.000
 LBP      HB     CB     CA      109.470    3.000
 LBP      HBA    CB     CA      109.470    3.000
 LBP      CB     CA     HA      108.340    3.000
 LBP      CB     CA     N       109.470    3.000
 LBP      CB     CA     C1      109.470    3.000
 LBP      HA     CA     N       109.470    3.000
 LBP      HA     CA     C1      108.810    3.000
 LBP      N      CA     C1      109.470    3.000
 LBP      CA     N      HNA     120.000    3.000
 LBP      CA     N      HN      120.000    3.000
 LBP      HNA    N      HN      120.000    3.000
 LBP      CA     C1     O1      118.500    3.000
 LBP      CA     C1     O1T     118.500    3.000
 LBP      O1     C1     O1T     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
 LBP      var_1    OP3    P      OP1    HOP1     -60.033   20.000   1
 LBP      var_2    OP3    P      OP2    HOP2    -179.973   20.000   1
 LBP      var_3    OP3    P      NS     S         64.357   20.000   1
 LBP      var_4    P      NS     S      CG       175.269   20.000   1
 LBP      var_5    NS     S      CD     CE      -175.689   20.000   1
 LBP      var_6    S      CD     CE     CF      -175.513   20.000   3
 LBP      var_7    CD     CE     CF     C18      180.000   20.000   3
 LBP      var_8    CE     CF     C18    H18      -59.951   20.000   3
 LBP      var_9    NS     S      CG     CB       -64.662   20.000   1
 LBP      var_10   S      CG     CB     CA      -179.984   20.000   3
 LBP      var_11   CG     CB     CA     C1       174.987   20.000   3
 LBP      var_12   CB     CA     N      HN       -59.993   20.000   1
 LBP      var_13   CB     CA     C1     O1T      100.010   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
 LBP      chir_01  S      CD     CG     NS        positiv
 LBP      chir_02  CA     N      C1     CB        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
 LBP      plan-1    N         0.020
 LBP      plan-1    CA        0.020
 LBP      plan-1    HN        0.020
 LBP      plan-1    HNA       0.020
 LBP      plan-2    C1        0.020
 LBP      plan-2    O1        0.020
 LBP      plan-2    CA        0.020
 LBP      plan-2    O1T       0.020
 LBP      plan-3    NS        0.020
 LBP      plan-3    P         0.020
 LBP      plan-3    S         0.020
# ------------------------------------------------------
