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
HAV      HAV 'HYDROXYAMINOVALINE                  ' non-polymer        21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HAV
#
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
 HAV           O      O    O         0.000      0.000    0.000    0.000
 HAV           C      C    C         0.000     -0.898   -0.407    0.706
 HAV           N      N    NH1       0.000     -0.627   -1.245    1.724
 HAV           HN     H    H         0.000     -1.375   -1.585    2.312
 HAV           O1     O    OH1       0.000      0.708   -1.651    1.971
 HAV           HO1    H    H         0.000      0.911   -2.255    2.704
 HAV           CA     C    CH1       0.000     -2.317    0.025    0.442
 HAV           HA     H    H         0.000     -3.006   -0.772    0.755
 HAV           NA     N    NH2       0.000     -2.491    0.287   -0.992
 HAV           HNA2   H    H         0.000     -2.860    1.176   -1.308
 HAV           HNA1   H    H         0.000     -2.243   -0.420   -1.675
 HAV           CB     C    CH1       0.000     -2.617    1.298    1.233
 HAV           HB     H    H         0.000     -1.928    2.094    0.920
 HAV           CG2    C    CH3       0.000     -2.436    1.026    2.728
 HAV           HG23   H    H         0.000     -1.438    0.723    2.914
 HAV           HG22   H    H         0.000     -2.644    1.908    3.276
 HAV           HG21   H    H         0.000     -3.100    0.258    3.031
 HAV           CG1    C    CH3       0.000     -4.058    1.738    0.966
 HAV           HG13   H    H         0.000     -4.185    1.929   -0.068
 HAV           HG12   H    H         0.000     -4.724    0.970    1.266
 HAV           HG11   H    H         0.000     -4.267    2.620    1.515
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
 HAV      O      n/a    C      START
 HAV      C      O      CA     .
 HAV      N      C      O1     .
 HAV      HN     N      .      .
 HAV      O1     N      HO1    .
 HAV      HO1    O1     .      .
 HAV      CA     C      CB     .
 HAV      HA     CA     .      .
 HAV      NA     CA     HNA1   .
 HAV      HNA2   NA     .      .
 HAV      HNA1   NA     .      .
 HAV      CB     CA     CG1    .
 HAV      HB     CB     .      .
 HAV      CG2    CB     HG21   .
 HAV      HG23   CG2    .      .
 HAV      HG22   CG2    .      .
 HAV      HG21   CG2    .      .
 HAV      CG1    CB     HG11   .
 HAV      HG13   CG1    .      .
 HAV      HG12   CG1    .      .
 HAV      HG11   CG1    .      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
 HAV      NA     CA        single      1.450    0.020
 HAV      HNA1   NA        single      1.010    0.020
 HAV      HNA2   NA        single      1.010    0.020
 HAV      CB     CA        single      1.524    0.020
 HAV      CA     C         single      1.500    0.020
 HAV      HA     CA        single      1.099    0.020
 HAV      CG1    CB        single      1.524    0.020
 HAV      CG2    CB        single      1.524    0.020
 HAV      HB     CB        single      1.099    0.020
 HAV      HG11   CG1       single      1.059    0.020
 HAV      HG12   CG1       single      1.059    0.020
 HAV      HG13   CG1       single      1.059    0.020
 HAV      HG21   CG2       single      1.059    0.020
 HAV      HG22   CG2       single      1.059    0.020
 HAV      HG23   CG2       single      1.059    0.020
 HAV      C      O         double      1.220    0.020
 HAV      N      C         single      1.330    0.020
 HAV      O1     N         single      1.392    0.020
 HAV      HO1    O1        single      0.967    0.020
 HAV      HN     N         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
 HAV      O      C      N       123.000    3.000
 HAV      O      C      CA      120.500    3.000
 HAV      N      C      CA      116.500    3.000
 HAV      C      N      HN      120.000    3.000
 HAV      C      N      O1      120.000    3.000
 HAV      HN     N      O1      120.200    3.000
 HAV      N      O1     HO1     120.000    3.000
 HAV      C      CA     HA      108.810    3.000
 HAV      C      CA     NA      109.470    3.000
 HAV      C      CA     CB      109.470    3.000
 HAV      HA     CA     NA      109.470    3.000
 HAV      HA     CA     CB      108.340    3.000
 HAV      NA     CA     CB      109.470    3.000
 HAV      CA     NA     HNA2    120.000    3.000
 HAV      CA     NA     HNA1    120.000    3.000
 HAV      HNA2   NA     HNA1    120.000    3.000
 HAV      CA     CB     HB      108.340    3.000
 HAV      CA     CB     CG2     111.000    3.000
 HAV      CA     CB     CG1     111.000    3.000
 HAV      HB     CB     CG2     108.340    3.000
 HAV      HB     CB     CG1     108.340    3.000
 HAV      CG2    CB     CG1     111.000    3.000
 HAV      CB     CG2    HG23    109.470    3.000
 HAV      CB     CG2    HG22    109.470    3.000
 HAV      CB     CG2    HG21    109.470    3.000
 HAV      HG23   CG2    HG22    109.470    3.000
 HAV      HG23   CG2    HG21    109.470    3.000
 HAV      HG22   CG2    HG21    109.470    3.000
 HAV      CB     CG1    HG13    109.470    3.000
 HAV      CB     CG1    HG12    109.470    3.000
 HAV      CB     CG1    HG11    109.470    3.000
 HAV      HG13   CG1    HG12    109.470    3.000
 HAV      HG13   CG1    HG11    109.470    3.000
 HAV      HG12   CG1    HG11    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
 HAV      CONST_1  O      C      N      O1         0.000    0.000   0
 HAV      var_1    C      N      O1     HO1     -179.985   20.000   1
 HAV      var_2    O      C      CA     CB       -90.054   20.000   3
 HAV      var_3    C      CA     NA     HNA1      53.769   20.000   1
 HAV      var_4    C      CA     CB     CG1     -179.986   20.000   3
 HAV      var_5    CA     CB     CG2    HG21     -60.011   20.000   3
 HAV      var_6    CA     CB     CG1    HG11     179.958   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
 HAV      chir_01  CA     NA     CB     C         positiv
 HAV      chir_02  CB     CA     CG1    CG2       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
 HAV      plan-1    NA        0.020
 HAV      plan-1    CA        0.020
 HAV      plan-1    HNA1      0.020
 HAV      plan-1    HNA2      0.020
 HAV      plan-2    C         0.020
 HAV      plan-2    CA        0.020
 HAV      plan-2    O         0.020
 HAV      plan-2    N         0.020
 HAV      plan-2    HN        0.020
 HAV      plan-3    N         0.020
 HAV      plan-3    C         0.020
 HAV      plan-3    O1        0.020
 HAV      plan-3    HN        0.020
# ------------------------------------------------------
