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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
3SL 3SL '(2R)-3-SULFOLACTIC ACID ' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3SL
#
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
3SL O1S O OS 0.000 0.000 0.000 0.000
3SL S S ST 0.000 -0.875 -0.938 0.610
3SL O3S O OS 0.000 -0.597 -1.517 1.876
3SL O2S O OH1 0.000 -0.796 -2.132 -0.332
3SL H2S H H 0.000 0.039 -2.576 -0.426
3SL C3 C CH2 0.000 -2.607 -0.420 0.478
3SL H31 H H 0.000 -3.257 -1.242 0.787
3SL H32 H H 0.000 -2.828 -0.154 -0.558
3SL C2 C CH1 0.000 -2.849 0.790 1.380
3SL H2 H H 0.000 -2.195 1.617 1.067
3SL O2 O OH1 0.000 -2.558 0.439 2.734
3SL HO2 H H 0.000 -3.133 -0.287 3.009
3SL C1 C C 0.000 -4.288 1.220 1.271
3SL O11 O OC -0.500 -4.754 1.572 0.165
3SL O12 O OC -0.500 -5.019 1.227 2.286
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
3SL O1S n/a S START
3SL S O1S C3 .
3SL O3S S . .
3SL O2S S H2S .
3SL H2S O2S . .
3SL C3 S C2 .
3SL H31 C3 . .
3SL H32 C3 . .
3SL C2 C3 C1 .
3SL H2 C2 . .
3SL O2 C2 HO2 .
3SL HO2 O2 . .
3SL C1 C2 O12 .
3SL O11 C1 . .
3SL O12 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
3SL O11 C1 deloc 1.250 0.020
3SL O12 C1 deloc 1.250 0.020
3SL C1 C2 single 1.500 0.020
3SL O2 C2 single 1.432 0.020
3SL C2 C3 single 1.524 0.020
3SL H2 C2 single 1.099 0.020
3SL HO2 O2 single 0.967 0.020
3SL C3 S single 1.662 0.020
3SL H31 C3 single 1.092 0.020
3SL H32 C3 single 1.092 0.020
3SL O3S S double 1.436 0.020
3SL S O1S double 1.436 0.020
3SL O2S S single 1.635 0.020
3SL H2S O2S 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
3SL O1S S O3S 109.500 3.000
3SL O1S S O2S 109.500 3.000
3SL O1S S C3 109.500 3.000
3SL O3S S O2S 109.500 3.000
3SL O3S S C3 109.500 3.000
3SL O2S S C3 109.500 3.000
3SL S O2S H2S 120.000 3.000
3SL S C3 H31 109.500 3.000
3SL S C3 H32 109.500 3.000
3SL S C3 C2 109.500 3.000
3SL H31 C3 H32 107.900 3.000
3SL H31 C3 C2 109.470 3.000
3SL H32 C3 C2 109.470 3.000
3SL C3 C2 H2 108.340 3.000
3SL C3 C2 O2 109.470 3.000
3SL C3 C2 C1 109.470 3.000
3SL H2 C2 O2 109.470 3.000
3SL H2 C2 C1 108.810 3.000
3SL O2 C2 C1 109.470 3.000
3SL C2 O2 HO2 109.470 3.000
3SL C2 C1 O11 118.500 3.000
3SL C2 C1 O12 118.500 3.000
3SL O11 C1 O12 123.000 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
3SL var_1 O1S S O2S H2S 63.818 20.000 1
3SL var_2 O1S S C3 C2 -70.277 20.000 1
3SL var_3 S C3 C2 C1 -179.945 20.000 3
3SL var_4 C3 C2 O2 HO2 -60.057 20.000 1
3SL var_5 C3 C2 C1 O12 120.031 20.000 3
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
3SL chir_01 C2 C1 O2 C3 negativ
3SL chir_02 S C3 O3S O1S positiv
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
3SL plan-1 C1 0.020
3SL plan-1 O11 0.000
3SL plan-1 O12 0.000
3SL plan-1 C2 0.000
# ------------------------------------------------------
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