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
NVA      NVA 'NORVALINE                           ' peptide            18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NVA
#
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
 NVA           N      N    NH2       0.000      0.000    0.000    0.000
 NVA           HN1    H    H         0.000      0.454   -0.617    0.664
 NVA           HN2    H    H         0.000      0.386    0.096   -0.932
 NVA           CA     C    CH1       0.000     -1.205    0.748    0.385
 NVA           HA     H    H         0.000     -0.986    1.825    0.376
 NVA           CB     C    CH2       0.000     -2.328    0.448   -0.608
 NVA           HB2    H    H         0.000     -3.224    1.003   -0.321
 NVA           HB3    H    H         0.000     -2.545   -0.622   -0.597
 NVA           CG     C    CH2       0.000     -1.894    0.869   -2.013
 NVA           HG2    H    H         0.000     -0.998    0.313   -2.298
 NVA           HG3    H    H         0.000     -1.675    1.938   -2.020
 NVA           CD     C    CH3       0.000     -3.018    0.570   -3.006
 NVA           HD3    H    H         0.000     -3.233   -0.468   -3.000
 NVA           HD2    H    H         0.000     -3.889    1.109   -2.731
 NVA           HD1    H    H         0.000     -2.719    0.860   -3.981
 NVA           C      C    C         0.000     -1.631    0.334    1.768
 NVA           O      O    OC       -0.500     -1.398   -0.826    2.175
 NVA           OXT    O    OC       -0.500     -2.222    1.148    2.511
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
 NVA      N      n/a    CA     START
 NVA      HN1    N      .      .
 NVA      HN2    N      .      .
 NVA      CA     N      C      .
 NVA      HA     CA     .      .
 NVA      CB     CA     CG     .
 NVA      HB2    CB     .      .
 NVA      HB3    CB     .      .
 NVA      CG     CB     CD     .
 NVA      HG2    CG     .      .
 NVA      HG3    CG     .      .
 NVA      CD     CG     HD1    .
 NVA      HD3    CD     .      .
 NVA      HD2    CD     .      .
 NVA      HD1    CD     .      .
 NVA      C      CA     .      END
 NVA      O      C      .      .
 NVA      OXT    C      .      .
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
 NVA      CA     N         single      1.450    0.020
 NVA      CB     CA        single      1.524    0.020
 NVA      C      CA        single      1.500    0.020
 NVA      HA     CA        single      1.099    0.020
 NVA      CG     CB        single      1.524    0.020
 NVA      HB2    CB        single      1.092    0.020
 NVA      HB3    CB        single      1.092    0.020
 NVA      CD     CG        single      1.513    0.020
 NVA      HG2    CG        single      1.092    0.020
 NVA      HG3    CG        single      1.092    0.020
 NVA      HD1    CD        single      1.059    0.020
 NVA      HD2    CD        single      1.059    0.020
 NVA      HD3    CD        single      1.059    0.020
 NVA      O      C         deloc       1.250    0.020
 NVA      OXT    C         deloc       1.250    0.020
 NVA      HN1    N         single      1.010    0.020
 NVA      HN2    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
 NVA      HN1    N      HN2     120.000    3.000
 NVA      HN1    N      CA      120.000    3.000
 NVA      HN2    N      CA      120.000    3.000
 NVA      N      CA     HA      109.470    3.000
 NVA      N      CA     CB      109.470    3.000
 NVA      N      CA     C       109.470    3.000
 NVA      HA     CA     CB      108.340    3.000
 NVA      HA     CA     C       108.810    3.000
 NVA      CB     CA     C       109.470    3.000
 NVA      CA     CB     HB2     109.470    3.000
 NVA      CA     CB     HB3     109.470    3.000
 NVA      CA     CB     CG      111.000    3.000
 NVA      HB2    CB     HB3     107.900    3.000
 NVA      HB2    CB     CG      109.470    3.000
 NVA      HB3    CB     CG      109.470    3.000
 NVA      CB     CG     HG2     109.470    3.000
 NVA      CB     CG     HG3     109.470    3.000
 NVA      CB     CG     CD      111.000    3.000
 NVA      HG2    CG     HG3     107.900    3.000
 NVA      HG2    CG     CD      109.470    3.000
 NVA      HG3    CG     CD      109.470    3.000
 NVA      CG     CD     HD3     109.470    3.000
 NVA      CG     CD     HD2     109.470    3.000
 NVA      CG     CD     HD1     109.470    3.000
 NVA      HD3    CD     HD2     109.470    3.000
 NVA      HD3    CD     HD1     109.470    3.000
 NVA      HD2    CD     HD1     109.470    3.000
 NVA      CA     C      O       118.500    3.000
 NVA      CA     C      OXT     118.500    3.000
 NVA      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
 NVA      var_1    HN2    N      CA     C        175.000   20.000   1
 NVA      var_2    N      CA     CB     CG       -60.004   20.000   3
 NVA      var_3    CA     CB     CG     CD      -179.944   20.000   3
 NVA      var_4    CB     CG     CD     HD1     -179.965   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
 NVA      chir_01  CA     N      CB     C         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
 NVA      plan-1    N         0.020
 NVA      plan-1    CA        0.020
 NVA      plan-1    HN1       0.020
 NVA      plan-1    HN2       0.020
 NVA      plan-2    C         0.020
 NVA      plan-2    CA        0.020
 NVA      plan-2    O         0.020
 NVA      plan-2    OXT       0.020
# ------------------------------------------------------
