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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
HED HED '2-HYDROXYETHYL DISULFIDE ' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HED
#
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
HED O6 O OH1 0.000 0.000 0.000 0.000
HED HO6 H H 0.000 0.430 0.408 -0.764
HED C6 C CH2 0.000 -1.214 0.697 0.291
HED H61 H H 0.000 -1.878 0.647 -0.574
HED H62 H H 0.000 -0.988 1.742 0.515
HED C5 C CH2 0.000 -1.895 0.051 1.498
HED H51 H H 0.000 -1.229 0.102 2.361
HED H52 H H 0.000 -2.118 -0.994 1.272
HED S4 S S2 0.000 -3.435 0.934 1.867
HED S3 S S2 0.000 -4.437 0.659 0.100
HED C2 C CH2 0.000 -5.303 -0.891 0.468
HED H21 H H 0.000 -4.573 -1.672 0.690
HED H22 H H 0.000 -5.899 -1.188 -0.398
HED C1 C CH2 0.000 -6.219 -0.690 1.676
HED H11 H H 0.000 -6.948 0.092 1.452
HED H12 H H 0.000 -5.621 -0.392 2.539
HED O1 O OH1 0.000 -6.902 -1.911 1.965
HED HO1 H H 0.000 -7.480 -1.783 2.729
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
HED O6 n/a C6 START
HED HO6 O6 . .
HED C6 O6 C5 .
HED H61 C6 . .
HED H62 C6 . .
HED C5 C6 S4 .
HED H51 C5 . .
HED H52 C5 . .
HED S4 C5 S3 .
HED S3 S4 C2 .
HED C2 S3 C1 .
HED H21 C2 . .
HED H22 C2 . .
HED C1 C2 O1 .
HED H11 C1 . .
HED H12 C1 . .
HED O1 C1 HO1 .
HED HO1 O1 . 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
HED O1 C1 single 1.432 0.020
HED C1 C2 single 1.524 0.020
HED H11 C1 single 1.092 0.020
HED H12 C1 single 1.092 0.020
HED HO1 O1 single 0.967 0.020
HED C2 S3 single 1.762 0.020
HED H21 C2 single 1.092 0.020
HED H22 C2 single 1.092 0.020
HED S3 S4 single 2.000 0.020
HED S4 C5 single 1.762 0.020
HED C5 C6 single 1.524 0.020
HED H51 C5 single 1.092 0.020
HED H52 C5 single 1.092 0.020
HED C6 O6 single 1.432 0.020
HED H61 C6 single 1.092 0.020
HED H62 C6 single 1.092 0.020
HED HO6 O6 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
HED HO6 O6 C6 109.470 3.000
HED O6 C6 H61 109.470 3.000
HED O6 C6 H62 109.470 3.000
HED O6 C6 C5 109.470 3.000
HED H61 C6 H62 107.900 3.000
HED H61 C6 C5 109.470 3.000
HED H62 C6 C5 109.470 3.000
HED C6 C5 H51 109.470 3.000
HED C6 C5 H52 109.470 3.000
HED C6 C5 S4 109.500 3.000
HED H51 C5 H52 107.900 3.000
HED H51 C5 S4 109.500 3.000
HED H52 C5 S4 109.500 3.000
HED C5 S4 S3 100.015 3.000
HED S4 S3 C2 99.993 3.000
HED S3 C2 H21 109.500 3.000
HED S3 C2 H22 109.500 3.000
HED S3 C2 C1 109.500 3.000
HED H21 C2 H22 107.900 3.000
HED H21 C2 C1 109.470 3.000
HED H22 C2 C1 109.470 3.000
HED C2 C1 H11 109.470 3.000
HED C2 C1 H12 109.470 3.000
HED C2 C1 O1 109.470 3.000
HED H11 C1 H12 107.900 3.000
HED H11 C1 O1 109.470 3.000
HED H12 C1 O1 109.470 3.000
HED C1 O1 HO1 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
HED var_1 HO6 O6 C6 C5 179.908 20.000 1
HED var_2 O6 C6 C5 S4 -179.971 20.000 3
HED var_3 C6 C5 S4 S3 60.023 20.000 1
HED var_4 C5 S4 S3 C2 90.033 20.000 1
HED var_5 S4 S3 C2 C1 60.034 20.000 1
HED var_6 S3 C2 C1 O1 -179.989 20.000 3
HED var_7 C2 C1 O1 HO1 179.947 20.000 1
# ------------------------------------------------------
|
