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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
SOO SOO '"S-[2-[3-[[(2S)-2-hydroxy-3,3-dimeth' non-polymer 64 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SOO
#
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
SOO O40 O O 0.000 0.000 0.000 0.000
SOO C39 C C 0.000 -1.039 -0.398 0.484
SOO C38 C CH2 0.000 -1.133 -0.644 1.967
SOO H38 H H 0.000 -1.382 -1.692 2.147
SOO H38A H H 0.000 -1.913 -0.008 2.392
SOO C37 C CH2 0.000 0.209 -0.316 2.625
SOO H37 H H 0.000 0.456 0.732 2.445
SOO H37A H H 0.000 0.987 -0.951 2.198
SOO N36 N NH1 0.000 0.116 -0.556 4.068
SOO HN36 H H 0.000 -0.748 -0.889 4.470
SOO C34 C C 0.000 1.185 -0.334 4.857
SOO O35 O O 0.000 2.195 0.152 4.390
SOO C32 C CH1 0.000 1.129 -0.688 6.321
SOO H32 H H 0.000 0.727 -1.705 6.436
SOO O33 O OH1 0.000 2.444 -0.631 6.877
SOO HO33 H H 0.000 2.798 0.263 6.776
SOO C29 C CT 0.000 0.222 0.304 7.052
SOO C31 C CH3 0.000 -1.215 0.145 6.552
SOO H31B H H 0.000 -1.506 -0.871 6.627
SOO H31A H H 0.000 -1.863 0.742 7.141
SOO H31 H H 0.000 -1.275 0.454 5.540
SOO C30 C CH3 0.000 0.273 0.029 8.556
SOO H30B H H 0.000 -0.107 -0.940 8.752
SOO H30A H H 0.000 1.275 0.089 8.893
SOO H30 H H 0.000 -0.314 0.747 9.067
SOO C28 C CH2 0.000 0.703 1.730 6.778
SOO H28 H H 0.000 0.669 1.926 5.704
SOO H28A H H 0.000 1.729 1.843 7.134
SOO O27 O O2 0.000 -0.144 2.658 7.459
SOO P24 P P 0.000 0.069 4.253 7.394
SOO O28 O OP -0.666 1.384 4.613 8.052
SOO O26 O OP -0.666 -1.064 4.943 8.121
SOO O23 O OP -0.666 0.089 4.699 5.949
SOO N41 N NH1 0.000 -2.108 -0.620 -0.306
SOO HN41 H H 0.000 -2.973 -0.953 0.097
SOO C42 C CH2 0.000 -2.016 -0.380 -1.748
SOO H42 H H 0.000 -1.236 -1.015 -2.173
SOO H42A H H 0.000 -1.768 0.668 -1.926
SOO C43 C CH2 0.000 -3.358 -0.708 -2.407
SOO H43 H H 0.000 -4.137 -0.072 -1.980
SOO H43A H H 0.000 -3.605 -1.756 -2.225
SOO S1 S S2 0.000 -3.244 -0.413 -4.189
SOO C1 C C 0.000 -4.878 -0.856 -4.677
SOO O1 O O 0.000 -5.681 -1.231 -3.844
SOO C2 C C1 0.000 -5.268 -0.779 -6.093
SOO H2 H H 0.000 -4.557 -0.448 -6.831
SOO C3 C C1 0.000 -6.500 -1.120 -6.462
SOO H3 H H 0.000 -7.211 -1.451 -5.725
SOO C4 C CH2 0.000 -6.899 -1.042 -7.913
SOO H4 H H 0.000 -6.029 -0.772 -8.515
SOO H4A H H 0.000 -7.675 -0.283 -8.035
SOO C5 C CH2 0.000 -7.437 -2.400 -8.369
SOO H5 H H 0.000 -8.306 -2.669 -7.765
SOO H5A H H 0.000 -6.660 -3.158 -8.246
SOO C6 C CH2 0.000 -7.843 -2.319 -9.842
SOO H6 H H 0.000 -6.973 -2.050 -10.445
SOO H6A H H 0.000 -8.618 -1.560 -9.964
SOO C7 C CH2 0.000 -8.380 -3.678 -10.297
SOO H7 H H 0.000 -9.249 -3.946 -9.692
SOO H7A H H 0.000 -7.604 -4.436 -10.172
SOO C8 C CH3 0.000 -8.786 -3.598 -11.770
SOO H8B H H 0.000 -7.943 -3.338 -12.359
SOO H8A H H 0.000 -9.158 -4.539 -12.089
SOO H8 H H 0.000 -9.540 -2.863 -11.893
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
SOO O40 n/a C39 START
SOO C39 O40 N41 .
SOO C38 C39 C37 .
SOO H38 C38 . .
SOO H38A C38 . .
SOO C37 C38 N36 .
SOO H37 C37 . .
SOO H37A C37 . .
SOO N36 C37 C34 .
SOO HN36 N36 . .
SOO C34 N36 C32 .
SOO O35 C34 . .
SOO C32 C34 C29 .
SOO H32 C32 . .
SOO O33 C32 HO33 .
SOO HO33 O33 . .
SOO C29 C32 C28 .
SOO C31 C29 H31 .
SOO H31B C31 . .
SOO H31A C31 . .
SOO H31 C31 . .
SOO C30 C29 H30 .
SOO H30B C30 . .
SOO H30A C30 . .
SOO H30 C30 . .
SOO C28 C29 O27 .
SOO H28 C28 . .
SOO H28A C28 . .
SOO O27 C28 P24 .
SOO P24 O27 O23 .
SOO O28 P24 . .
SOO O26 P24 . .
SOO O23 P24 . .
SOO N41 C39 C42 .
SOO HN41 N41 . .
SOO C42 N41 C43 .
SOO H42 C42 . .
SOO H42A C42 . .
SOO C43 C42 S1 .
SOO H43 C43 . .
SOO H43A C43 . .
SOO S1 C43 C1 .
SOO C1 S1 C2 .
SOO O1 C1 . .
SOO C2 C1 C3 .
SOO H2 C2 . .
SOO C3 C2 C4 .
SOO H3 C3 . .
SOO C4 C3 C5 .
SOO H4 C4 . .
SOO H4A C4 . .
SOO C5 C4 C6 .
SOO H5 C5 . .
SOO H5A C5 . .
SOO C6 C5 C7 .
SOO H6 C6 . .
SOO H6A C6 . .
SOO C7 C6 C8 .
SOO H7 C7 . .
SOO H7A C7 . .
SOO C8 C7 H8 .
SOO H8B C8 . .
SOO H8A C8 . .
SOO H8 C8 . 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
SOO O1 C1 double 1.220 0.020
SOO C1 S1 single 1.665 0.020
SOO C2 C1 single 1.475 0.020
SOO S1 C43 single 1.762 0.020
SOO C3 C2 double 1.330 0.020
SOO C4 C3 single 1.510 0.020
SOO C5 C4 single 1.524 0.020
SOO C6 C5 single 1.524 0.020
SOO C7 C6 single 1.524 0.020
SOO C8 C7 single 1.513 0.020
SOO O23 P24 deloc 1.510 0.020
SOO O26 P24 deloc 1.510 0.020
SOO P24 O27 single 1.610 0.020
SOO O28 P24 deloc 1.510 0.020
SOO O27 C28 single 1.426 0.020
SOO C28 C29 single 1.524 0.020
SOO C30 C29 single 1.524 0.020
SOO C31 C29 single 1.524 0.020
SOO C29 C32 single 1.524 0.020
SOO O33 C32 single 1.432 0.020
SOO C32 C34 single 1.500 0.020
SOO O35 C34 double 1.220 0.020
SOO C34 N36 single 1.330 0.020
SOO N36 C37 single 1.450 0.020
SOO C37 C38 single 1.524 0.020
SOO C38 C39 single 1.510 0.020
SOO C39 O40 double 1.220 0.020
SOO N41 C39 single 1.330 0.020
SOO C42 N41 single 1.450 0.020
SOO C43 C42 single 1.524 0.020
SOO H2 C2 single 1.077 0.020
SOO H3 C3 single 1.077 0.020
SOO H4 C4 single 1.092 0.020
SOO H4A C4 single 1.092 0.020
SOO H5 C5 single 1.092 0.020
SOO H5A C5 single 1.092 0.020
SOO H6 C6 single 1.092 0.020
SOO H6A C6 single 1.092 0.020
SOO H7 C7 single 1.092 0.020
SOO H7A C7 single 1.092 0.020
SOO H8 C8 single 1.059 0.020
SOO H8A C8 single 1.059 0.020
SOO H8B C8 single 1.059 0.020
SOO H28 C28 single 1.092 0.020
SOO H28A C28 single 1.092 0.020
SOO H30 C30 single 1.059 0.020
SOO H30A C30 single 1.059 0.020
SOO H30B C30 single 1.059 0.020
SOO H31 C31 single 1.059 0.020
SOO H31A C31 single 1.059 0.020
SOO H31B C31 single 1.059 0.020
SOO H32 C32 single 1.099 0.020
SOO HO33 O33 single 0.967 0.020
SOO HN36 N36 single 1.010 0.020
SOO H37 C37 single 1.092 0.020
SOO H37A C37 single 1.092 0.020
SOO H38 C38 single 1.092 0.020
SOO H38A C38 single 1.092 0.020
SOO HN41 N41 single 1.010 0.020
SOO H42 C42 single 1.092 0.020
SOO H42A C42 single 1.092 0.020
SOO H43 C43 single 1.092 0.020
SOO H43A C43 single 1.092 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
SOO O40 C39 C38 120.500 3.000
SOO O40 C39 N41 123.000 3.000
SOO C38 C39 N41 116.500 3.000
SOO C39 C38 H38 109.470 3.000
SOO C39 C38 H38A 109.470 3.000
SOO C39 C38 C37 109.470 3.000
SOO H38 C38 H38A 107.900 3.000
SOO H38 C38 C37 109.470 3.000
SOO H38A C38 C37 109.470 3.000
SOO C38 C37 H37 109.470 3.000
SOO C38 C37 H37A 109.470 3.000
SOO C38 C37 N36 112.000 3.000
SOO H37 C37 H37A 107.900 3.000
SOO H37 C37 N36 109.470 3.000
SOO H37A C37 N36 109.470 3.000
SOO C37 N36 HN36 118.500 3.000
SOO C37 N36 C34 121.500 3.000
SOO HN36 N36 C34 120.000 3.000
SOO N36 C34 O35 123.000 3.000
SOO N36 C34 C32 116.500 3.000
SOO O35 C34 C32 120.500 3.000
SOO C34 C32 H32 108.810 3.000
SOO C34 C32 O33 109.470 3.000
SOO C34 C32 C29 109.470 3.000
SOO H32 C32 O33 109.470 3.000
SOO H32 C32 C29 108.340 3.000
SOO O33 C32 C29 109.470 3.000
SOO C32 O33 HO33 109.470 3.000
SOO C32 C29 C31 111.000 3.000
SOO C32 C29 C30 111.000 3.000
SOO C32 C29 C28 111.000 3.000
SOO C31 C29 C30 111.000 3.000
SOO C31 C29 C28 111.000 3.000
SOO C30 C29 C28 111.000 3.000
SOO C29 C31 H31B 109.470 3.000
SOO C29 C31 H31A 109.470 3.000
SOO C29 C31 H31 109.470 3.000
SOO H31B C31 H31A 109.470 3.000
SOO H31B C31 H31 109.470 3.000
SOO H31A C31 H31 109.470 3.000
SOO C29 C30 H30B 109.470 3.000
SOO C29 C30 H30A 109.470 3.000
SOO C29 C30 H30 109.470 3.000
SOO H30B C30 H30A 109.470 3.000
SOO H30B C30 H30 109.470 3.000
SOO H30A C30 H30 109.470 3.000
SOO C29 C28 H28 109.470 3.000
SOO C29 C28 H28A 109.470 3.000
SOO C29 C28 O27 109.500 3.000
SOO H28 C28 H28A 107.900 3.000
SOO H28 C28 O27 109.470 3.000
SOO H28A C28 O27 109.470 3.000
SOO C28 O27 P24 120.500 3.000
SOO O27 P24 O28 108.200 3.000
SOO O27 P24 O26 108.200 3.000
SOO O27 P24 O23 108.200 3.000
SOO O28 P24 O26 119.900 3.000
SOO O28 P24 O23 119.900 3.000
SOO O26 P24 O23 119.900 3.000
SOO C39 N41 HN41 120.000 3.000
SOO C39 N41 C42 121.500 3.000
SOO HN41 N41 C42 118.500 3.000
SOO N41 C42 H42 109.470 3.000
SOO N41 C42 H42A 109.470 3.000
SOO N41 C42 C43 112.000 3.000
SOO H42 C42 H42A 107.900 3.000
SOO H42 C42 C43 109.470 3.000
SOO H42A C42 C43 109.470 3.000
SOO C42 C43 H43 109.470 3.000
SOO C42 C43 H43A 109.470 3.000
SOO C42 C43 S1 109.500 3.000
SOO H43 C43 H43A 107.900 3.000
SOO H43 C43 S1 109.500 3.000
SOO H43A C43 S1 109.500 3.000
SOO C43 S1 C1 99.991 3.000
SOO S1 C1 O1 120.000 3.000
SOO S1 C1 C2 120.000 3.000
SOO O1 C1 C2 120.500 3.000
SOO C1 C2 H2 120.000 3.000
SOO C1 C2 C3 120.000 3.000
SOO H2 C2 C3 120.000 3.000
SOO C2 C3 H3 120.000 3.000
SOO C2 C3 C4 120.000 3.000
SOO H3 C3 C4 120.000 3.000
SOO C3 C4 H4 109.470 3.000
SOO C3 C4 H4A 109.470 3.000
SOO C3 C4 C5 109.470 3.000
SOO H4 C4 H4A 107.900 3.000
SOO H4 C4 C5 109.470 3.000
SOO H4A C4 C5 109.470 3.000
SOO C4 C5 H5 109.470 3.000
SOO C4 C5 H5A 109.470 3.000
SOO C4 C5 C6 111.000 3.000
SOO H5 C5 H5A 107.900 3.000
SOO H5 C5 C6 109.470 3.000
SOO H5A C5 C6 109.470 3.000
SOO C5 C6 H6 109.470 3.000
SOO C5 C6 H6A 109.470 3.000
SOO C5 C6 C7 111.000 3.000
SOO H6 C6 H6A 107.900 3.000
SOO H6 C6 C7 109.470 3.000
SOO H6A C6 C7 109.470 3.000
SOO C6 C7 H7 109.470 3.000
SOO C6 C7 H7A 109.470 3.000
SOO C6 C7 C8 111.000 3.000
SOO H7 C7 H7A 107.900 3.000
SOO H7 C7 C8 109.470 3.000
SOO H7A C7 C8 109.470 3.000
SOO C7 C8 H8B 109.470 3.000
SOO C7 C8 H8A 109.470 3.000
SOO C7 C8 H8 109.470 3.000
SOO H8B C8 H8A 109.470 3.000
SOO H8B C8 H8 109.470 3.000
SOO H8A C8 H8 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
SOO var_1 O40 C39 C38 C37 0.025 20.000 3
SOO var_2 C39 C38 C37 N36 -179.962 20.000 3
SOO var_3 C38 C37 N36 C34 -179.972 20.000 3
SOO CONST_1 C37 N36 C34 C32 180.000 0.000 0
SOO var_4 N36 C34 C32 C29 -72.178 20.000 3
SOO var_5 C34 C32 O33 HO33 60.010 20.000 1
SOO var_6 C34 C32 C29 C28 -54.495 20.000 1
SOO var_7 C32 C29 C31 H31 -67.132 20.000 1
SOO var_8 C32 C29 C30 H30 177.066 20.000 1
SOO var_9 C32 C29 C28 O27 179.937 20.000 1
SOO var_10 C29 C28 O27 P24 179.962 20.000 1
SOO var_11 C28 O27 P24 O23 55.053 20.000 1
SOO CONST_2 O40 C39 N41 C42 0.000 0.000 0
SOO var_12 C39 N41 C42 C43 -179.981 20.000 3
SOO var_13 N41 C42 C43 S1 -179.950 20.000 3
SOO var_14 C42 C43 S1 C1 -179.967 20.000 1
SOO var_15 C43 S1 C1 C2 -179.731 20.000 1
SOO var_16 S1 C1 C2 C3 179.699 20.000 1
SOO CONST_3 C1 C2 C3 C4 -179.981 0.000 0
SOO var_17 C2 C3 C4 C5 124.979 20.000 1
SOO var_18 C3 C4 C5 C6 179.985 20.000 3
SOO var_19 C4 C5 C6 C7 -179.975 20.000 3
SOO var_20 C5 C6 C7 C8 -179.976 20.000 3
SOO var_21 C6 C7 C8 H8 -60.046 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
SOO chir_01 C29 C28 C30 C31 negativ
SOO chir_02 C32 C29 O33 C34 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
SOO plan-1 C1 0.020
SOO plan-1 O1 0.020
SOO plan-1 S1 0.020
SOO plan-1 C2 0.020
SOO plan-1 H2 0.020
SOO plan-2 C2 0.020
SOO plan-2 C1 0.020
SOO plan-2 C3 0.020
SOO plan-2 H2 0.020
SOO plan-2 C4 0.020
SOO plan-2 H3 0.020
SOO plan-3 C34 0.020
SOO plan-3 C32 0.020
SOO plan-3 O35 0.020
SOO plan-3 N36 0.020
SOO plan-3 HN36 0.020
SOO plan-4 N36 0.020
SOO plan-4 C34 0.020
SOO plan-4 C37 0.020
SOO plan-4 HN36 0.020
SOO plan-5 C39 0.020
SOO plan-5 C38 0.020
SOO plan-5 O40 0.020
SOO plan-5 N41 0.020
SOO plan-5 HN41 0.020
SOO plan-6 N41 0.020
SOO plan-6 C39 0.020
SOO plan-6 C42 0.020
SOO plan-6 HN41 0.020
# ------------------------------------------------------
|
