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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
OSS OSS '6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHY' non-polymer 40 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OSS
#
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
OSS O2 O OC -0.500 0.000 0.000 0.000
OSS C1 C C 0.000 -1.129 0.472 -0.258
OSS O1 O OC -0.500 -1.245 1.390 -1.100
OSS C2 C CH2 0.000 -2.349 -0.065 0.444
OSS H21 H H 0.000 -2.242 0.080 1.521
OSS H22 H H 0.000 -2.452 -1.131 0.230
OSS C3 C CH2 0.000 -3.591 0.677 -0.051
OSS H31 H H 0.000 -3.696 0.531 -1.128
OSS H32 H H 0.000 -3.486 1.743 0.162
OSS C4 C CH2 0.000 -4.830 0.132 0.662
OSS H41 H H 0.000 -4.722 0.277 1.739
OSS H42 H H 0.000 -4.933 -0.933 0.448
OSS C5 C CH2 0.000 -6.072 0.876 0.168
OSS H51 H H 0.000 -6.126 0.809 -0.920
OSS H52 H H 0.000 -6.009 1.925 0.464
OSS C6 C CH1 0.000 -7.322 0.245 0.783
OSS H6 H H 0.000 -7.334 -0.832 0.566
OSS S12 S S2 0.000 -8.801 1.021 0.075
OSS S13 S S2 0.000 -8.735 0.247 -1.822
OSS C14 C CH2 0.000 -9.711 -1.263 -1.580
OSS H141 H H 0.000 -9.228 -1.891 -0.829
OSS H142 H H 0.000 -9.775 -1.809 -2.523
OSS C15 C CH2 0.000 -11.118 -0.891 -1.108
OSS H151 H H 0.000 -11.599 -0.262 -1.860
OSS H152 H H 0.000 -11.052 -0.343 -0.166
OSS O16 O OH1 0.000 -11.886 -2.081 -0.917
OSS HO6 H H 0.000 -12.776 -1.846 -0.620
OSS C7 C CH2 0.000 -7.309 0.460 2.297
OSS H71 H H 0.000 -7.295 1.531 2.512
OSS H72 H H 0.000 -6.418 -0.006 2.723
OSS C8 C CH2 0.000 -8.560 -0.169 2.913
OSS H81 H H 0.000 -8.573 -1.239 2.696
OSS H82 H H 0.000 -9.450 0.299 2.486
OSS S9 S S2 0.000 -8.544 0.085 4.708
OSS C10 C CH2 0.000 -10.096 -0.739 5.158
OSS H101 H H 0.000 -10.050 -1.788 4.857
OSS H102 H H 0.000 -10.928 -0.251 4.646
OSS N11 N NH2 0.000 -10.294 -0.653 6.611
OSS HN12 H H 0.000 -9.612 -0.183 7.194
OSS HN11 H H 0.000 -11.115 -1.064 7.041
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
OSS O2 n/a C1 START
OSS C1 O2 C2 .
OSS O1 C1 . .
OSS C2 C1 C3 .
OSS H21 C2 . .
OSS H22 C2 . .
OSS C3 C2 C4 .
OSS H31 C3 . .
OSS H32 C3 . .
OSS C4 C3 C5 .
OSS H41 C4 . .
OSS H42 C4 . .
OSS C5 C4 C6 .
OSS H51 C5 . .
OSS H52 C5 . .
OSS C6 C5 C7 .
OSS H6 C6 . .
OSS S12 C6 S13 .
OSS S13 S12 C14 .
OSS C14 S13 C15 .
OSS H141 C14 . .
OSS H142 C14 . .
OSS C15 C14 O16 .
OSS H151 C15 . .
OSS H152 C15 . .
OSS O16 C15 HO6 .
OSS HO6 O16 . .
OSS C7 C6 C8 .
OSS H71 C7 . .
OSS H72 C7 . .
OSS C8 C7 S9 .
OSS H81 C8 . .
OSS H82 C8 . .
OSS S9 C8 C10 .
OSS C10 S9 N11 .
OSS H101 C10 . .
OSS H102 C10 . .
OSS N11 C10 HN11 .
OSS HN12 N11 . .
OSS HN11 N11 . 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
OSS O1 C1 deloc 1.250 0.020
OSS C1 O2 deloc 1.250 0.020
OSS C2 C1 single 1.510 0.020
OSS C3 C2 single 1.524 0.020
OSS H21 C2 single 1.092 0.020
OSS H22 C2 single 1.092 0.020
OSS C4 C3 single 1.524 0.020
OSS H31 C3 single 1.092 0.020
OSS H32 C3 single 1.092 0.020
OSS C5 C4 single 1.524 0.020
OSS H41 C4 single 1.092 0.020
OSS H42 C4 single 1.092 0.020
OSS C6 C5 single 1.524 0.020
OSS H51 C5 single 1.092 0.020
OSS H52 C5 single 1.092 0.020
OSS C7 C6 single 1.524 0.020
OSS S12 C6 single 1.765 0.020
OSS H6 C6 single 1.099 0.020
OSS C8 C7 single 1.524 0.020
OSS H71 C7 single 1.092 0.020
OSS H72 C7 single 1.092 0.020
OSS S9 C8 single 1.762 0.020
OSS H81 C8 single 1.092 0.020
OSS H82 C8 single 1.092 0.020
OSS C10 S9 single 1.762 0.020
OSS N11 C10 single 1.450 0.020
OSS H101 C10 single 1.092 0.020
OSS H102 C10 single 1.092 0.020
OSS HN11 N11 single 1.010 0.020
OSS HN12 N11 single 1.010 0.020
OSS S13 S12 single 2.000 0.020
OSS C14 S13 single 1.762 0.020
OSS C15 C14 single 1.524 0.020
OSS H141 C14 single 1.092 0.020
OSS H142 C14 single 1.092 0.020
OSS O16 C15 single 1.432 0.020
OSS H151 C15 single 1.092 0.020
OSS H152 C15 single 1.092 0.020
OSS HO6 O16 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
OSS O2 C1 O1 123.000 3.000
OSS O2 C1 C2 118.500 3.000
OSS O1 C1 C2 118.500 3.000
OSS C1 C2 H21 109.470 3.000
OSS C1 C2 H22 109.470 3.000
OSS C1 C2 C3 109.470 3.000
OSS H21 C2 H22 107.900 3.000
OSS H21 C2 C3 109.470 3.000
OSS H22 C2 C3 109.470 3.000
OSS C2 C3 H31 109.470 3.000
OSS C2 C3 H32 109.470 3.000
OSS C2 C3 C4 111.000 3.000
OSS H31 C3 H32 107.900 3.000
OSS H31 C3 C4 109.470 3.000
OSS H32 C3 C4 109.470 3.000
OSS C3 C4 H41 109.470 3.000
OSS C3 C4 H42 109.470 3.000
OSS C3 C4 C5 111.000 3.000
OSS H41 C4 H42 107.900 3.000
OSS H41 C4 C5 109.470 3.000
OSS H42 C4 C5 109.470 3.000
OSS C4 C5 H51 109.470 3.000
OSS C4 C5 H52 109.470 3.000
OSS C4 C5 C6 111.000 3.000
OSS H51 C5 H52 107.900 3.000
OSS H51 C5 C6 109.470 3.000
OSS H52 C5 C6 109.470 3.000
OSS C5 C6 H6 108.340 3.000
OSS C5 C6 S12 109.500 3.000
OSS C5 C6 C7 109.470 3.000
OSS H6 C6 S12 109.500 3.000
OSS H6 C6 C7 108.340 3.000
OSS S12 C6 C7 109.500 3.000
OSS C6 S12 S13 99.983 3.000
OSS S12 S13 C14 100.003 3.000
OSS S13 C14 H141 109.500 3.000
OSS S13 C14 H142 109.500 3.000
OSS S13 C14 C15 109.500 3.000
OSS H141 C14 H142 107.900 3.000
OSS H141 C14 C15 109.470 3.000
OSS H142 C14 C15 109.470 3.000
OSS C14 C15 H151 109.470 3.000
OSS C14 C15 H152 109.470 3.000
OSS C14 C15 O16 109.470 3.000
OSS H151 C15 H152 107.900 3.000
OSS H151 C15 O16 109.470 3.000
OSS H152 C15 O16 109.470 3.000
OSS C15 O16 HO6 109.470 3.000
OSS C6 C7 H71 109.470 3.000
OSS C6 C7 H72 109.470 3.000
OSS C6 C7 C8 111.000 3.000
OSS H71 C7 H72 107.900 3.000
OSS H71 C7 C8 109.470 3.000
OSS H72 C7 C8 109.470 3.000
OSS C7 C8 H81 109.470 3.000
OSS C7 C8 H82 109.470 3.000
OSS C7 C8 S9 109.500 3.000
OSS H81 C8 H82 107.900 3.000
OSS H81 C8 S9 109.500 3.000
OSS H82 C8 S9 109.500 3.000
OSS C8 S9 C10 100.026 3.000
OSS S9 C10 H101 109.500 3.000
OSS S9 C10 H102 109.500 3.000
OSS S9 C10 N11 109.500 3.000
OSS H101 C10 H102 107.900 3.000
OSS H101 C10 N11 109.470 3.000
OSS H102 C10 N11 109.470 3.000
OSS C10 N11 HN12 120.000 3.000
OSS C10 N11 HN11 120.000 3.000
OSS HN12 N11 HN11 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
OSS var_1 O2 C1 C2 C3 -179.963 20.000 3
OSS var_2 C1 C2 C3 C4 -179.969 20.000 3
OSS var_3 C2 C3 C4 C5 179.944 20.000 3
OSS var_4 C3 C4 C5 C6 174.772 20.000 3
OSS var_5 C4 C5 C6 C7 65.468 20.000 3
OSS var_6 C5 C6 S12 S13 71.139 20.000 1
OSS var_7 C6 S12 S13 C14 90.016 20.000 1
OSS var_8 S12 S13 C14 C15 59.953 20.000 1
OSS var_9 S13 C14 C15 O16 -179.975 20.000 3
OSS var_10 C14 C15 O16 HO6 -179.942 20.000 1
OSS var_11 C5 C6 C7 C8 179.923 20.000 3
OSS var_12 C6 C7 C8 S9 179.957 20.000 3
OSS var_13 C7 C8 S9 C10 -179.957 20.000 1
OSS var_14 C8 S9 C10 N11 -179.969 20.000 1
OSS var_15 S9 C10 N11 HN11 -179.974 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
OSS chir_01 C6 C5 C7 S12 negativ
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
OSS plan-1 C1 0.020
OSS plan-1 O1 0.020
OSS plan-1 O2 0.020
OSS plan-1 C2 0.020
OSS plan-2 N11 0.020
OSS plan-2 C10 0.020
OSS plan-2 HN11 0.020
OSS plan-2 HN12 0.020
# ------------------------------------------------------
|
