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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
DMS DMS 'DIMETHYL SULFOXIDE ' non-polymer 10 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMS
#
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
DMS O O O 0.000 0.000 0.000 0.000
DMS S S S3 0.000 -1.321 -0.526 0.000
DMS C2 C CH3 0.000 -2.250 0.175 -1.390
DMS H23 H H 0.000 -3.268 -0.140 -1.358
DMS H22 H H 0.000 -2.228 1.241 -1.356
DMS H21 H H 0.000 -1.830 -0.139 -2.319
DMS C1 C CH3 0.000 -2.251 0.175 1.389
DMS H13 H H 0.000 -2.228 1.241 1.356
DMS H12 H H 0.000 -3.269 -0.140 1.356
DMS H11 H H 0.000 -1.832 -0.140 2.318
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
DMS O n/a S START
DMS S O C1 .
DMS C2 S H21 .
DMS H23 C2 . .
DMS H22 C2 . .
DMS H21 C2 . .
DMS C1 S H11 .
DMS H13 C1 . .
DMS H12 C1 . .
DMS H11 C1 . 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
DMS S O double 1.480 0.020
DMS C1 S single 1.707 0.020
DMS C2 S single 1.707 0.020
DMS H11 C1 single 1.059 0.020
DMS H12 C1 single 1.059 0.020
DMS H13 C1 single 1.059 0.020
DMS H21 C2 single 1.059 0.020
DMS H22 C2 single 1.059 0.020
DMS H23 C2 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
DMS O S C2 109.477 3.000
DMS O S C1 109.466 3.000
DMS C2 S C1 100.075 3.000
DMS S C2 H23 109.500 3.000
DMS S C2 H22 109.500 3.000
DMS S C2 H21 109.500 3.000
DMS H23 C2 H22 109.470 3.000
DMS H23 C2 H21 109.470 3.000
DMS H22 C2 H21 109.470 3.000
DMS S C1 H13 109.500 3.000
DMS S C1 H12 109.500 3.000
DMS S C1 H11 109.500 3.000
DMS H13 C1 H12 109.470 3.000
DMS H13 C1 H11 109.470 3.000
DMS H12 C1 H11 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
DMS var_1 O S C2 H21 64.977 20.000 1
DMS var_2 O S C1 H11 -65.008 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
DMS chir_01 S O C1 C2 negativ
# ------------------------------------------------------
|
