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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 . . .
# ------------------------------------------------------
|
