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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
MTD MTD '[METHYLTELLURO]ACETATE ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTD
#
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
MTD O6 O OC -0.500 0.000 0.000 0.000
MTD C1 C C 0.000 -0.195 0.948 -0.792
MTD O5 O OC -0.500 -1.331 1.155 -1.273
MTD C2 C CH2 0.000 0.947 1.882 -1.186
MTD H21 H H 0.000 1.006 2.770 -0.553
MTD H22 H H 0.000 0.905 2.185 -2.234
MTD TE3 TE TE 0.000 2.626 0.691 -0.873
MTD C4 C CH3 0.000 3.790 2.097 -1.810
MTD H43 H H 0.000 3.781 3.155 -1.457
MTD H42 H H 0.000 3.531 2.440 -2.840
MTD H41 H H 0.000 4.689 1.459 -1.642
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
MTD O6 n/a C1 START
MTD C1 O6 C2 .
MTD O5 C1 . .
MTD C2 C1 TE3 .
MTD H21 C2 . .
MTD H22 C2 . .
MTD TE3 C2 C4 .
MTD C4 TE3 H41 .
MTD H43 C4 . .
MTD H42 C4 . .
MTD H41 C4 . 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
MTD O5 C1 deloc 1.250 0.020
MTD C1 O6 deloc 1.250 0.020
MTD C2 C1 single 1.510 0.020
MTD TE3 C2 single 2.062 0.020
MTD H21 C2 single 1.092 0.020
MTD H22 C2 single 1.092 0.020
MTD C4 TE3 single 2.062 0.020
MTD H41 C4 single 1.059 0.020
MTD H42 C4 single 1.059 0.020
MTD H43 C4 single 1.059 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
MTD O6 C1 O5 123.000 3.000
MTD O6 C1 C2 118.500 3.000
MTD O5 C1 C2 118.500 3.000
MTD C1 C2 H21 109.470 3.000
MTD C1 C2 H22 109.470 3.000
MTD C1 C2 TE3 109.500 3.000
MTD H21 C2 H22 107.900 3.000
MTD H21 C2 TE3 109.500 3.000
MTD H22 C2 TE3 109.500 3.000
MTD C2 TE3 C4 90.000 3.000
MTD TE3 C4 H43 109.500 3.000
MTD TE3 C4 H42 109.500 3.000
MTD TE3 C4 H41 109.500 3.000
MTD H43 C4 H42 109.470 3.000
MTD H43 C4 H41 109.470 3.000
MTD H42 C4 H41 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
MTD var_1 O6 C1 C2 TE3 24.535 20.000 3
MTD var_2 C1 C2 TE3 C4 0.000 20.000 1
MTD var_3 H43 C4 TE3 C2 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
MTD chir_01 TE3 C2 . C4 cross1
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
MTD plan-1 C1 0.020
MTD plan-1 O5 0.000
MTD plan-1 O6 0.000
MTD plan-1 C2 0.000
# ------------------------------------------------------
|
