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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
SIO SIO '"methyl 4,9-di-O-acetyl-5-(acetylami' non-polymer 52 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SIO
#
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
SIO OA9 O O -0.500 0.000 0.000 0.000
SIO CA9 C C 0.000 -0.458 1.117 -0.329
SIO CM9 C CH3 0.000 0.480 2.266 -0.598
SIO HM9B H H 0.000 1.049 2.469 0.272
SIO HM9A H H 0.000 1.131 2.012 -1.394
SIO HM9 H H 0.000 -0.080 3.126 -0.861
SIO O9 O O2 -0.500 -1.694 1.280 -0.434
SIO C9 C CH2 0.000 -2.627 0.141 -0.168
SIO H9 H H 0.000 -2.461 -0.194 0.858
SIO H9A H H 0.000 -2.375 -0.666 -0.858
SIO C8 C CH1 0.000 -4.095 0.530 -0.347
SIO H8 H H 0.000 -4.323 1.400 0.284
SIO O8 O OH1 0.000 -4.337 0.859 -1.717
SIO HO8 H H 0.000 -4.138 0.093 -2.272
SIO C7 C CH1 0.000 -4.988 -0.643 0.061
SIO H7 H H 0.000 -4.760 -1.514 -0.569
SIO O7 O OH1 0.000 -4.745 -0.972 1.431
SIO HO7 H H 0.000 -4.946 -0.206 1.985
SIO C6 C CH1 0.000 -6.456 -0.255 -0.117
SIO H6 H H 0.000 -6.664 -0.090 -1.184
SIO C5 C CH1 0.000 -7.350 -1.380 0.410
SIO H5 H H 0.000 -7.113 -1.575 1.465
SIO N5 N NH1 0.000 -7.122 -2.595 -0.376
SIO HN5 H H 0.000 -6.771 -2.527 -1.321
SIO C10 C C 0.000 -7.381 -3.803 0.162
SIO C11 C CH3 0.000 -7.146 -5.054 -0.645
SIO H11B H H 0.000 -6.436 -5.666 -0.152
SIO H11A H H 0.000 -8.057 -5.585 -0.749
SIO H11 H H 0.000 -6.779 -4.793 -1.605
SIO O10 O O 0.000 -7.803 -3.885 1.296
SIO O6 O O2 0.000 -6.724 0.947 0.612
SIO C2 C CT 0.000 -8.069 1.415 0.491
SIO C1 C C 0.000 -8.383 1.670 -0.960
SIO O3 O OC -0.500 -8.640 2.831 -1.350
SIO O1 O OC -0.500 -8.388 0.721 -1.775
SIO O2 O O2 0.000 -8.220 2.627 1.233
SIO CM2 C CH3 0.000 -7.834 2.522 2.605
SIO HM2B H H 0.000 -7.882 3.477 3.060
SIO HM2A H H 0.000 -8.491 1.859 3.107
SIO HM2 H H 0.000 -6.844 2.151 2.666
SIO C3 C CH2 0.000 -9.028 0.357 1.044
SIO H3 H H 0.000 -10.058 0.693 0.913
SIO H3A H H 0.000 -8.829 0.201 2.106
SIO C4 C CH1 0.000 -8.817 -0.957 0.284
SIO H4 H H 0.000 -9.044 -0.789 -0.778
SIO O4 O O2 -0.500 -9.753 -1.996 0.815
SIO CA4 C C 0.000 -10.897 -2.120 0.323
SIO OA4 O O -0.500 -11.260 -1.375 -0.613
SIO CM4 C CH3 0.000 -11.836 -3.173 0.856
SIO HM4B H H 0.000 -11.636 -3.339 1.883
SIO HM4A H H 0.000 -12.837 -2.846 0.741
SIO HM4 H H 0.000 -11.697 -4.076 0.320
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
SIO OA9 n/a CA9 START
SIO CA9 OA9 O9 .
SIO CM9 CA9 HM9 .
SIO HM9B CM9 . .
SIO HM9A CM9 . .
SIO HM9 CM9 . .
SIO O9 CA9 C9 .
SIO C9 O9 C8 .
SIO H9 C9 . .
SIO H9A C9 . .
SIO C8 C9 C7 .
SIO H8 C8 . .
SIO O8 C8 HO8 .
SIO HO8 O8 . .
SIO C7 C8 C6 .
SIO H7 C7 . .
SIO O7 C7 HO7 .
SIO HO7 O7 . .
SIO C6 C7 O6 .
SIO H6 C6 . .
SIO C5 C6 N5 .
SIO H5 C5 . .
SIO N5 C5 C10 .
SIO HN5 N5 . .
SIO C10 N5 O10 .
SIO C11 C10 H11 .
SIO H11B C11 . .
SIO H11A C11 . .
SIO H11 C11 . .
SIO O10 C10 . .
SIO O6 C6 C2 .
SIO C2 O6 C3 .
SIO C1 C2 O1 .
SIO O3 C1 . .
SIO O1 C1 . .
SIO O2 C2 CM2 .
SIO CM2 O2 HM2 .
SIO HM2B CM2 . .
SIO HM2A CM2 . .
SIO HM2 CM2 . .
SIO C3 C2 C4 .
SIO H3 C3 . .
SIO H3A C3 . .
SIO C4 C3 O4 .
SIO H4 C4 . .
SIO O4 C4 CA4 .
SIO CA4 O4 CM4 .
SIO OA4 CA4 . .
SIO CM4 CA4 HM4 .
SIO HM4B CM4 . .
SIO HM4A CM4 . .
SIO HM4 CM4 . END
SIO C4 C5 . ADD
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
SIO OA4 CA4 deloc 1.220 0.020
SIO CA4 O4 deloc 1.454 0.020
SIO CM4 CA4 single 1.500 0.020
SIO HM4 CM4 single 1.059 0.020
SIO HM4A CM4 single 1.059 0.020
SIO HM4B CM4 single 1.059 0.020
SIO O4 C4 single 1.426 0.020
SIO C4 C5 single 1.524 0.020
SIO C4 C3 single 1.524 0.020
SIO H4 C4 single 1.099 0.020
SIO C5 C6 single 1.524 0.020
SIO N5 C5 single 1.450 0.020
SIO H5 C5 single 1.099 0.020
SIO C10 N5 single 1.330 0.020
SIO HN5 N5 single 1.010 0.020
SIO O10 C10 double 1.220 0.020
SIO C11 C10 single 1.500 0.020
SIO H11 C11 single 1.059 0.020
SIO H11A C11 single 1.059 0.020
SIO H11B C11 single 1.059 0.020
SIO C3 C2 single 1.524 0.020
SIO H3 C3 single 1.092 0.020
SIO H3A C3 single 1.092 0.020
SIO O2 C2 single 1.426 0.020
SIO C2 O6 single 1.426 0.020
SIO C1 C2 single 1.507 0.020
SIO CM2 O2 single 1.426 0.020
SIO HM2 CM2 single 1.059 0.020
SIO HM2A CM2 single 1.059 0.020
SIO HM2B CM2 single 1.059 0.020
SIO O3 C1 deloc 1.250 0.020
SIO O1 C1 deloc 1.250 0.020
SIO O6 C6 single 1.426 0.020
SIO C6 C7 single 1.524 0.020
SIO H6 C6 single 1.099 0.020
SIO O7 C7 single 1.432 0.020
SIO C7 C8 single 1.524 0.020
SIO H7 C7 single 1.099 0.020
SIO HO7 O7 single 0.967 0.020
SIO C8 C9 single 1.524 0.020
SIO O8 C8 single 1.432 0.020
SIO H8 C8 single 1.099 0.020
SIO HO8 O8 single 0.967 0.020
SIO C9 O9 single 1.426 0.020
SIO H9 C9 single 1.092 0.020
SIO H9A C9 single 1.092 0.020
SIO O9 CA9 deloc 1.454 0.020
SIO CA9 OA9 deloc 1.220 0.020
SIO CM9 CA9 single 1.500 0.020
SIO HM9 CM9 single 1.059 0.020
SIO HM9A CM9 single 1.059 0.020
SIO HM9B CM9 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
SIO OA9 CA9 CM9 123.000 3.000
SIO OA9 CA9 O9 119.000 3.000
SIO CM9 CA9 O9 120.000 3.000
SIO CA9 CM9 HM9B 109.470 3.000
SIO CA9 CM9 HM9A 109.470 3.000
SIO CA9 CM9 HM9 109.470 3.000
SIO HM9B CM9 HM9A 109.470 3.000
SIO HM9B CM9 HM9 109.470 3.000
SIO HM9A CM9 HM9 109.470 3.000
SIO CA9 O9 C9 120.000 3.000
SIO O9 C9 H9 109.470 3.000
SIO O9 C9 H9A 109.470 3.000
SIO O9 C9 C8 109.470 3.000
SIO H9 C9 H9A 107.900 3.000
SIO H9 C9 C8 109.470 3.000
SIO H9A C9 C8 109.470 3.000
SIO C9 C8 H8 108.340 3.000
SIO C9 C8 O8 109.470 3.000
SIO C9 C8 C7 111.000 3.000
SIO H8 C8 O8 109.470 3.000
SIO H8 C8 C7 108.340 3.000
SIO O8 C8 C7 109.470 3.000
SIO C8 O8 HO8 109.470 3.000
SIO C8 C7 H7 108.340 3.000
SIO C8 C7 O7 109.470 3.000
SIO C8 C7 C6 111.000 3.000
SIO H7 C7 O7 109.470 3.000
SIO H7 C7 C6 108.340 3.000
SIO O7 C7 C6 109.470 3.000
SIO C7 O7 HO7 109.470 3.000
SIO C7 C6 H6 108.340 3.000
SIO C7 C6 C5 111.000 3.000
SIO C7 C6 O6 109.470 3.000
SIO H6 C6 C5 108.340 3.000
SIO H6 C6 O6 109.470 3.000
SIO C5 C6 O6 109.470 3.000
SIO C6 C5 H5 108.340 3.000
SIO C6 C5 N5 110.000 3.000
SIO C6 C5 C4 111.000 3.000
SIO H5 C5 N5 108.550 3.000
SIO H5 C5 C4 108.340 3.000
SIO N5 C5 C4 110.000 3.000
SIO C5 N5 HN5 118.500 3.000
SIO C5 N5 C10 121.500 3.000
SIO HN5 N5 C10 120.000 3.000
SIO N5 C10 C11 116.500 3.000
SIO N5 C10 O10 123.000 3.000
SIO C11 C10 O10 123.000 3.000
SIO C10 C11 H11B 109.470 3.000
SIO C10 C11 H11A 109.470 3.000
SIO C10 C11 H11 109.470 3.000
SIO H11B C11 H11A 109.470 3.000
SIO H11B C11 H11 109.470 3.000
SIO H11A C11 H11 109.470 3.000
SIO C6 O6 C2 111.800 3.000
SIO O6 C2 C1 109.470 3.000
SIO O6 C2 O2 109.500 3.000
SIO O6 C2 C3 109.470 3.000
SIO C1 C2 O2 109.470 3.000
SIO C1 C2 C3 109.470 3.000
SIO O2 C2 C3 109.470 3.000
SIO C2 C1 O3 118.500 3.000
SIO C2 C1 O1 118.500 3.000
SIO O3 C1 O1 123.000 3.000
SIO C2 O2 CM2 120.000 3.000
SIO O2 CM2 HM2B 109.470 3.000
SIO O2 CM2 HM2A 109.470 3.000
SIO O2 CM2 HM2 109.470 3.000
SIO HM2B CM2 HM2A 109.470 3.000
SIO HM2B CM2 HM2 109.470 3.000
SIO HM2A CM2 HM2 109.470 3.000
SIO C2 C3 H3 109.470 3.000
SIO C2 C3 H3A 109.470 3.000
SIO C2 C3 C4 111.000 3.000
SIO H3 C3 H3A 107.900 3.000
SIO H3 C3 C4 109.470 3.000
SIO H3A C3 C4 109.470 3.000
SIO C3 C4 H4 108.340 3.000
SIO C3 C4 O4 109.470 3.000
SIO C3 C4 C5 111.000 3.000
SIO H4 C4 O4 109.470 3.000
SIO H4 C4 C5 108.340 3.000
SIO O4 C4 C5 109.470 3.000
SIO C4 O4 CA4 111.800 3.000
SIO O4 CA4 OA4 119.000 3.000
SIO O4 CA4 CM4 120.000 3.000
SIO OA4 CA4 CM4 123.000 3.000
SIO CA4 CM4 HM4B 109.470 3.000
SIO CA4 CM4 HM4A 109.470 3.000
SIO CA4 CM4 HM4 109.470 3.000
SIO HM4B CM4 HM4A 109.470 3.000
SIO HM4B CM4 HM4 109.470 3.000
SIO HM4A CM4 HM4 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
SIO var_1 OA9 CA9 CM9 HM9 179.980 20.000 1
SIO var_2 OA9 CA9 O9 C9 0.053 20.000 1
SIO var_3 CA9 O9 C9 C8 -179.980 20.000 1
SIO var_4 O9 C9 C8 C7 -175.000 20.000 3
SIO var_5 C9 C8 O8 HO8 60.080 20.000 1
SIO var_6 C9 C8 C7 C6 179.963 20.000 3
SIO var_7 C8 C7 O7 HO7 60.071 20.000 1
SIO var_8 C8 C7 C6 O6 -54.994 20.000 3
SIO var_9 C7 C6 C5 N5 -60.000 20.000 3
SIO var_10 C6 C5 N5 C10 155.275 20.000 3
SIO CONST_1 C5 N5 C10 O10 0.000 0.000 0
SIO var_11 N5 C10 C11 H11 0.008 20.000 1
SIO var_12 C7 C6 O6 C2 180.000 20.000 1
SIO var_13 C6 O6 C2 C3 60.000 20.000 1
SIO var_14 O6 C2 C1 O1 64.116 20.000 1
SIO var_15 O6 C2 O2 CM2 -54.947 20.000 1
SIO var_16 C2 O2 CM2 HM2 54.380 20.000 1
SIO var_17 O6 C2 C3 C4 -60.000 20.000 1
SIO var_18 C2 C3 C4 O4 180.000 20.000 3
SIO var_19 C3 C4 C5 C6 -60.000 20.000 3
SIO var_20 C3 C4 O4 CA4 89.084 20.000 1
SIO var_21 C4 O4 CA4 CM4 179.707 20.000 1
SIO var_22 O4 CA4 CM4 HM4 -89.755 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
SIO chir_01 C4 O4 C5 C3 positiv
SIO chir_02 C5 C4 N5 C6 negativ
SIO chir_03 C2 C3 O2 C1 positiv
SIO chir_04 C6 C5 O6 C7 negativ
SIO chir_05 C7 C6 O7 C8 positiv
SIO chir_06 C8 C7 O8 C9 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
SIO plan-1 CA4 0.020
SIO plan-1 OA4 0.020
SIO plan-1 CM4 0.020
SIO plan-1 O4 0.020
SIO plan-2 N5 0.020
SIO plan-2 C5 0.020
SIO plan-2 C10 0.020
SIO plan-2 HN5 0.020
SIO plan-3 C10 0.020
SIO plan-3 N5 0.020
SIO plan-3 O10 0.020
SIO plan-3 C11 0.020
SIO plan-3 HN5 0.020
SIO plan-4 C1 0.020
SIO plan-4 C2 0.020
SIO plan-4 O1 0.020
SIO plan-4 O3 0.020
SIO plan-5 CA9 0.020
SIO plan-5 O9 0.020
SIO plan-5 OA9 0.020
SIO plan-5 CM9 0.020
# ------------------------------------------------------
|
