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
I42      I42 'HYDROXY(DIOXIDO)OXOVANADIUM         ' non-polymer         6   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I42
#
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
 I42           OV3    O    O         0.000      0.000    0.000    0.000
 I42           V      V    V         0.000     -0.652   -0.689    1.302
 I42           OV1    O    O        -1.000      0.691   -1.403    2.079
 I42           OV2    O    O        -1.000     -2.310   -0.454    1.363
 I42           OV4    O    OH1       0.000     -1.622   -1.928    0.170
 I42           HV4    H    H         0.000     -2.568   -1.862    0.147
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
 I42      OV3    n/a    V      START
 I42      V      OV3    OV4    .
 I42      OV1    V      .      .
 I42      OV2    V      .      .
 I42      OV4    V      HV4    .
 I42      HV4    OV4    .      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
 I42      OV1    V         single      1.910    0.020
 I42      OV2    V         single      1.910    0.020
 I42      V      OV3       double      1.910    0.020
 I42      OV4    V         single      2.105    0.020
 I42      HV4    OV4       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
 I42      OV3    V      OV1     103.203    3.000
 I42      OV3    V      OV2     144.000    3.000
 I42      OV3    V      OV4      72.000    3.000
 I42      OV1    V      OV2     145.081    3.000
 I42      OV1    V      OV4     113.067    3.000
 I42      OV2    V      OV4      72.000    3.000
 I42      V      OV4    HV4     120.000    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
 I42      var_1    HV4    OV4    V      OV2        0.000   20.000   1
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 I42      chir_01  V      .      .      OV2       cross5
                   OV4    OV3    .      .      .
# ------------------------------------------------------
