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
HSA      HSA 'PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-' non-polymer        24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSA
#
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
 HSA           OP3    O    OP       -0.666      0.000    0.000    0.000
 HSA           P      P    P         0.000     -0.451    0.625   -1.302
 HSA           OP1    O    OP       -0.666     -0.222   -0.349   -2.436
 HSA           OP2    O    OP       -0.666      0.342    1.889   -1.554
 HSA           OP4    O    O2        0.000     -2.018    0.984   -1.208
 HSA           C      C    CH2       0.000     -2.710   -0.242   -0.971
 HSA           H41    H    H         0.000     -2.356   -0.683   -0.036
 HSA           H42    H    H         0.000     -2.516   -0.933   -1.793
 HSA           CA     C    CH1       0.000     -4.211    0.029   -0.873
 HSA           HA     H    H         0.000     -4.404    0.725   -0.045
 HSA           N      N    NH2       0.000     -4.685    0.621   -2.130
 HSA           HN2    H    H         0.000     -5.113    1.540   -2.133
 HSA           HN1    H    H         0.000     -4.587    0.115   -3.002
 HSA           CB     C    CH2       0.000     -4.952   -1.285   -0.618
 HSA           HB1    H    H         0.000     -4.598   -1.726    0.317
 HSA           HB2    H    H         0.000     -4.760   -1.976   -1.441
 HSA           CG     C    CR5       0.000     -6.431   -1.016   -0.520
 HSA           ND1    N    NRD5      0.000     -7.031   -0.221    0.376
 HSA           CE1    C    CR15      0.000     -8.318   -0.224    0.162
 HSA           HE1    H    H         0.000     -9.053    0.333    0.729
 HSA           NE2    N    NR15      0.000     -8.581   -1.036   -0.882
 HSA           HE2    H    H         0.000     -9.518   -1.241   -1.284
 HSA           CD2    C    CR15      0.000     -7.384   -1.540   -1.315
 HSA           HD2    H    H         0.000     -7.232   -2.227   -2.138
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
 HSA      OP3    n/a    P      START
 HSA      P      OP3    OP4    .
 HSA      OP1    P      .      .
 HSA      OP2    P      .      .
 HSA      OP4    P      C      .
 HSA      C      OP4    CA     .
 HSA      H41    C      .      .
 HSA      H42    C      .      .
 HSA      CA     C      CB     .
 HSA      HA     CA     .      .
 HSA      N      CA     HN1    .
 HSA      HN2    N      .      .
 HSA      HN1    N      .      .
 HSA      CB     CA     CG     .
 HSA      HB1    CB     .      .
 HSA      HB2    CB     .      .
 HSA      CG     CB     ND1    .
 HSA      ND1    CG     CE1    .
 HSA      CE1    ND1    NE2    .
 HSA      HE1    CE1    .      .
 HSA      NE2    CE1    CD2    .
 HSA      HE2    NE2    .      .
 HSA      CD2    NE2    HD2    .
 HSA      HD2    CD2    .      END
 HSA      CG     CD2    .    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
 HSA      CG     CB        single      1.510    0.020
 HSA      CB     CA        single      1.524    0.020
 HSA      HB1    CB        single      1.092    0.020
 HSA      HB2    CB        single      1.092    0.020
 HSA      CG     CD2       double      1.387    0.020
 HSA      ND1    CG        single      1.350    0.020
 HSA      CD2    NE2       single      1.350    0.020
 HSA      HD2    CD2       single      1.083    0.020
 HSA      CE1    ND1       double      1.350    0.020
 HSA      NE2    CE1       single      1.350    0.020
 HSA      HE1    CE1       single      1.083    0.020
 HSA      HE2    NE2       single      1.040    0.020
 HSA      C      OP4       single      1.426    0.020
 HSA      CA     C         single      1.524    0.020
 HSA      H41    C         single      1.092    0.020
 HSA      H42    C         single      1.092    0.020
 HSA      OP4    P         single      1.610    0.020
 HSA      OP1    P         deloc       1.510    0.020
 HSA      OP2    P         deloc       1.510    0.020
 HSA      P      OP3       deloc       1.510    0.020
 HSA      N      CA        single      1.450    0.020
 HSA      HN1    N         single      1.010    0.020
 HSA      HN2    N         single      1.010    0.020
 HSA      HA     CA        single      1.099    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
 HSA      OP3    P      OP1     119.900    3.000
 HSA      OP3    P      OP2     119.900    3.000
 HSA      OP3    P      OP4     108.200    3.000
 HSA      OP1    P      OP2     119.900    3.000
 HSA      OP1    P      OP4     108.200    3.000
 HSA      OP2    P      OP4     108.200    3.000
 HSA      P      OP4    C       120.500    3.000
 HSA      OP4    C      H41     109.470    3.000
 HSA      OP4    C      H42     109.470    3.000
 HSA      OP4    C      CA      109.470    3.000
 HSA      H41    C      H42     107.900    3.000
 HSA      H41    C      CA      109.470    3.000
 HSA      H42    C      CA      109.470    3.000
 HSA      C      CA     HA      108.340    3.000
 HSA      C      CA     N       109.470    3.000
 HSA      C      CA     CB      109.470    3.000
 HSA      HA     CA     N       109.470    3.000
 HSA      HA     CA     CB      108.340    3.000
 HSA      N      CA     CB      109.470    3.000
 HSA      CA     N      HN2     120.000    3.000
 HSA      CA     N      HN1     120.000    3.000
 HSA      HN2    N      HN1     120.000    3.000
 HSA      CA     CB     HB1     109.470    3.000
 HSA      CA     CB     HB2     109.470    3.000
 HSA      CA     CB     CG      109.470    3.000
 HSA      HB1    CB     HB2     107.900    3.000
 HSA      HB1    CB     CG      109.470    3.000
 HSA      HB2    CB     CG      109.470    3.000
 HSA      CB     CG     ND1     126.000    3.000
 HSA      CB     CG     CD2     126.000    3.000
 HSA      ND1    CG     CD2     108.000    3.000
 HSA      CG     ND1    CE1     108.000    3.000
 HSA      ND1    CE1    HE1     126.000    3.000
 HSA      ND1    CE1    NE2     108.000    3.000
 HSA      HE1    CE1    NE2     126.000    3.000
 HSA      CE1    NE2    HE2     126.000    3.000
 HSA      CE1    NE2    CD2     108.000    3.000
 HSA      HE2    NE2    CD2     126.000    3.000
 HSA      NE2    CD2    HD2     126.000    3.000
 HSA      NE2    CD2    CG      108.000    3.000
 HSA      HD2    CD2    CG      126.000    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
 HSA      var_1    OP3    P      OP4    C        -60.102   20.000   1
 HSA      var_2    P      OP4    C      CA      -179.918   20.000   1
 HSA      var_3    OP4    C      CA     CB      -179.974   20.000   3
 HSA      var_4    C      CA     N      HN1       60.010   20.000   1
 HSA      var_5    C      CA     CB     CG       179.940   20.000   3
 HSA      var_6    CA     CB     CG     ND1      -60.315   20.000   2
 HSA      CONST_1  CB     CG     CD2    NE2      180.000    0.000   0
 HSA      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 HSA      CONST_3  CG     ND1    CE1    NE2        0.000    0.000   0
 HSA      CONST_4  ND1    CE1    NE2    CD2        0.000    0.000   0
 HSA      CONST_5  CE1    NE2    CD2    CG         0.000    0.000   0
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
 HSA      chir_01  CA     CB     C      N         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
 HSA      plan-1    CG        0.020
 HSA      plan-1    CB        0.020
 HSA      plan-1    CD2       0.020
 HSA      plan-1    ND1       0.020
 HSA      plan-1    CE1       0.020
 HSA      plan-1    NE2       0.020
 HSA      plan-1    HD2       0.020
 HSA      plan-1    HE1       0.020
 HSA      plan-1    HE2       0.020
 HSA      plan-2    N         0.020
 HSA      plan-2    CA        0.020
 HSA      plan-2    HN1       0.020
 HSA      plan-2    HN2       0.020
# ------------------------------------------------------
