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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
OFF OFF '2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENY' non-polymer 51 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OFF
#
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
OFF O2 O O -0.500 0.000 0.000 0.000
OFF C9 C C 0.000 0.644 -0.373 1.005
OFF C8 C C1 0.000 1.359 -1.663 1.137
OFF H81 H H 0.000 1.881 -1.904 2.048
OFF C7 C C1 0.000 1.353 -2.529 0.113
OFF H71 H H 0.000 0.812 -2.250 -0.775
OFF C4 C CR6 0.000 2.034 -3.836 0.119
OFF C3 C CR16 0.000 2.320 -4.457 -1.086
OFF H3 H H 0.000 2.046 -3.987 -2.022
OFF C2 C CR16 0.000 2.965 -5.693 -1.081
OFF H2 H H 0.000 3.195 -6.188 -2.017
OFF C1 C CR6 0.000 3.315 -6.293 0.128
OFF O1 O OH1 0.000 3.945 -7.499 0.134
OFF HO1 H H 0.000 3.466 -8.109 0.710
OFF C6 C CR16 0.000 3.020 -5.655 1.333
OFF H6 H H 0.000 3.292 -6.120 2.273
OFF C5 C CR16 0.000 2.375 -4.418 1.329
OFF H5 H H 0.000 2.143 -3.919 2.261
OFF O3 O O2 -0.500 0.801 0.261 2.073
OFF C10 C CH1 0.000 0.187 1.597 2.223
OFF H10 H H 0.000 0.582 2.263 1.444
OFF C11 C C 0.000 -1.291 1.364 1.973
OFF O5 O OC -0.500 -1.927 0.356 2.354
OFF O4 O OC -0.500 -1.824 2.306 1.346
OFF C12 C CH1 0.000 0.491 2.200 3.602
OFF H12 H H 0.000 1.584 2.270 3.697
OFF C13 C CH2 0.000 -0.023 1.392 4.794
OFF H131 H H 0.000 0.471 0.418 4.766
OFF H132 H H 0.000 -1.098 1.257 4.658
OFF C14 C C 0.000 0.239 2.054 6.127
OFF O7 O OC -0.500 1.197 2.818 6.381
OFF O6 O OC -0.500 -0.647 1.770 6.963
OFF O8 O O2 -0.500 -0.045 3.581 3.615
OFF C15 C C 0.000 0.331 4.392 2.740
OFF O9 O O -0.500 1.140 4.174 1.811
OFF C16 C C1 0.000 -0.358 5.678 2.996
OFF H161 H H 0.000 -1.034 5.775 3.829
OFF C17 C C1 0.000 -0.134 6.720 2.183
OFF H171 H H 0.000 0.555 6.580 1.368
OFF C18 C CR6 0.000 -0.764 8.044 2.327
OFF C19 C CR16 0.000 -1.309 8.407 3.548
OFF H19 H H 0.000 -1.271 7.724 4.388
OFF C23 C CR16 0.000 -0.800 8.900 1.239
OFF H23 H H 0.000 -0.369 8.600 0.292
OFF C22 C CR16 0.000 -1.398 10.153 1.375
OFF H22 H H 0.000 -1.434 10.831 0.531
OFF C21 C CR6 0.000 -1.951 10.533 2.598
OFF O10 O OH1 0.000 -2.533 11.756 2.730
OFF HO10 H H 0.000 -2.964 11.816 3.594
OFF C20 C CR16 0.000 -1.906 9.660 3.685
OFF H20 H H 0.000 -2.336 9.955 4.635
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
OFF O2 n/a C9 START
OFF C9 O2 O3 .
OFF C8 C9 C7 .
OFF H81 C8 . .
OFF C7 C8 C4 .
OFF H71 C7 . .
OFF C4 C7 C3 .
OFF C3 C4 C2 .
OFF H3 C3 . .
OFF C2 C3 C1 .
OFF H2 C2 . .
OFF C1 C2 C6 .
OFF O1 C1 HO1 .
OFF HO1 O1 . .
OFF C6 C1 C5 .
OFF H6 C6 . .
OFF C5 C6 H5 .
OFF H5 C5 . .
OFF O3 C9 C10 .
OFF C10 O3 C12 .
OFF H10 C10 . .
OFF C11 C10 O4 .
OFF O5 C11 . .
OFF O4 C11 . .
OFF C12 C10 O8 .
OFF H12 C12 . .
OFF C13 C12 C14 .
OFF H131 C13 . .
OFF H132 C13 . .
OFF C14 C13 O6 .
OFF O7 C14 . .
OFF O6 C14 . .
OFF O8 C12 C15 .
OFF C15 O8 C16 .
OFF O9 C15 . .
OFF C16 C15 C17 .
OFF H161 C16 . .
OFF C17 C16 C18 .
OFF H171 C17 . .
OFF C18 C17 C23 .
OFF C19 C18 H19 .
OFF H19 C19 . .
OFF C23 C18 C22 .
OFF H23 C23 . .
OFF C22 C23 C21 .
OFF H22 C22 . .
OFF C21 C22 C20 .
OFF O10 C21 HO10 .
OFF HO10 O10 . .
OFF C20 C21 H20 .
OFF H20 C20 . END
OFF C19 C20 . ADD
OFF 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
OFF C19 C18 double 1.390 0.020
OFF C19 C20 single 1.390 0.020
OFF H19 C19 single 1.083 0.020
OFF C20 C21 double 1.390 0.020
OFF H20 C20 single 1.083 0.020
OFF C21 C22 single 1.390 0.020
OFF O10 C21 single 1.362 0.020
OFF HO10 O10 single 0.967 0.020
OFF C22 C23 double 1.390 0.020
OFF H22 C22 single 1.083 0.020
OFF C23 C18 single 1.390 0.020
OFF H23 C23 single 1.083 0.020
OFF C18 C17 single 1.480 0.020
OFF C17 C16 double 1.330 0.020
OFF H171 C17 single 1.077 0.020
OFF C16 C15 single 1.475 0.020
OFF H161 C16 single 1.077 0.020
OFF O9 C15 deloc 1.220 0.020
OFF C15 O8 deloc 1.454 0.020
OFF O8 C12 single 1.426 0.020
OFF C13 C12 single 1.524 0.020
OFF C12 C10 single 1.524 0.020
OFF H12 C12 single 1.099 0.020
OFF C14 C13 single 1.510 0.020
OFF H131 C13 single 1.092 0.020
OFF H132 C13 single 1.092 0.020
OFF O7 C14 deloc 1.250 0.020
OFF O6 C14 deloc 1.250 0.020
OFF C11 C10 single 1.500 0.020
OFF C10 O3 single 1.426 0.020
OFF H10 C10 single 1.099 0.020
OFF O5 C11 deloc 1.250 0.020
OFF O4 C11 deloc 1.250 0.020
OFF O3 C9 deloc 1.454 0.020
OFF C8 C9 single 1.475 0.020
OFF C9 O2 deloc 1.220 0.020
OFF C7 C8 double 1.330 0.020
OFF H81 C8 single 1.077 0.020
OFF C4 C7 single 1.480 0.020
OFF H71 C7 single 1.077 0.020
OFF C3 C4 single 1.390 0.020
OFF C4 C5 double 1.390 0.020
OFF C5 C6 single 1.390 0.020
OFF H5 C5 single 1.083 0.020
OFF C6 C1 double 1.390 0.020
OFF H6 C6 single 1.083 0.020
OFF C1 C2 single 1.390 0.020
OFF O1 C1 single 1.362 0.020
OFF HO1 O1 single 0.967 0.020
OFF C2 C3 double 1.390 0.020
OFF H2 C2 single 1.083 0.020
OFF H3 C3 single 1.083 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
OFF O2 C9 C8 120.500 3.000
OFF O2 C9 O3 119.000 3.000
OFF C8 C9 O3 120.000 3.000
OFF C9 C8 H81 120.000 3.000
OFF C9 C8 C7 120.000 3.000
OFF H81 C8 C7 120.000 3.000
OFF C8 C7 H71 120.000 3.000
OFF C8 C7 C4 120.000 3.000
OFF H71 C7 C4 120.000 3.000
OFF C7 C4 C3 120.000 3.000
OFF C7 C4 C5 120.000 3.000
OFF C3 C4 C5 120.000 3.000
OFF C4 C3 H3 120.000 3.000
OFF C4 C3 C2 120.000 3.000
OFF H3 C3 C2 120.000 3.000
OFF C3 C2 H2 120.000 3.000
OFF C3 C2 C1 120.000 3.000
OFF H2 C2 C1 120.000 3.000
OFF C2 C1 O1 120.000 3.000
OFF C2 C1 C6 120.000 3.000
OFF O1 C1 C6 120.000 3.000
OFF C1 O1 HO1 109.470 3.000
OFF C1 C6 H6 120.000 3.000
OFF C1 C6 C5 120.000 3.000
OFF H6 C6 C5 120.000 3.000
OFF C6 C5 H5 120.000 3.000
OFF C6 C5 C4 120.000 3.000
OFF H5 C5 C4 120.000 3.000
OFF C9 O3 C10 111.800 3.000
OFF O3 C10 H10 109.470 3.000
OFF O3 C10 C11 109.470 3.000
OFF O3 C10 C12 109.470 3.000
OFF H10 C10 C11 108.810 3.000
OFF H10 C10 C12 108.340 3.000
OFF C11 C10 C12 109.470 3.000
OFF C10 C11 O5 118.500 3.000
OFF C10 C11 O4 118.500 3.000
OFF O5 C11 O4 123.000 3.000
OFF C10 C12 H12 108.340 3.000
OFF C10 C12 C13 111.000 3.000
OFF C10 C12 O8 109.470 3.000
OFF H12 C12 C13 108.340 3.000
OFF H12 C12 O8 109.470 3.000
OFF C13 C12 O8 109.470 3.000
OFF C12 C13 H131 109.470 3.000
OFF C12 C13 H132 109.470 3.000
OFF C12 C13 C14 109.470 3.000
OFF H131 C13 H132 107.900 3.000
OFF H131 C13 C14 109.470 3.000
OFF H132 C13 C14 109.470 3.000
OFF C13 C14 O7 118.500 3.000
OFF C13 C14 O6 118.500 3.000
OFF O7 C14 O6 123.000 3.000
OFF C12 O8 C15 111.800 3.000
OFF O8 C15 O9 119.000 3.000
OFF O8 C15 C16 120.000 3.000
OFF O9 C15 C16 120.500 3.000
OFF C15 C16 H161 120.000 3.000
OFF C15 C16 C17 120.000 3.000
OFF H161 C16 C17 120.000 3.000
OFF C16 C17 H171 120.000 3.000
OFF C16 C17 C18 120.000 3.000
OFF H171 C17 C18 120.000 3.000
OFF C17 C18 C19 120.000 3.000
OFF C17 C18 C23 120.000 3.000
OFF C19 C18 C23 120.000 3.000
OFF C18 C19 H19 120.000 3.000
OFF C18 C19 C20 120.000 3.000
OFF H19 C19 C20 120.000 3.000
OFF C18 C23 H23 120.000 3.000
OFF C18 C23 C22 120.000 3.000
OFF H23 C23 C22 120.000 3.000
OFF C23 C22 H22 120.000 3.000
OFF C23 C22 C21 120.000 3.000
OFF H22 C22 C21 120.000 3.000
OFF C22 C21 O10 120.000 3.000
OFF C22 C21 C20 120.000 3.000
OFF O10 C21 C20 120.000 3.000
OFF C21 O10 HO10 109.470 3.000
OFF C21 C20 H20 120.000 3.000
OFF C21 C20 C19 120.000 3.000
OFF H20 C20 C19 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
OFF var_1 O2 C9 C8 C7 0.638 20.000 1
OFF CONST_1 C9 C8 C7 C4 179.524 0.000 0
OFF var_2 C8 C7 C4 C3 -159.997 20.000 1
OFF CONST_2 C7 C4 C5 C6 180.000 0.000 0
OFF CONST_3 C7 C4 C3 C2 180.000 0.000 0
OFF CONST_4 C4 C3 C2 C1 0.000 0.000 0
OFF CONST_5 C3 C2 C1 C6 0.000 0.000 0
OFF var_3 C2 C1 O1 HO1 -127.594 20.000 1
OFF CONST_6 C2 C1 C6 C5 0.000 0.000 0
OFF CONST_7 C1 C6 C5 C4 0.000 0.000 0
OFF var_4 O2 C9 O3 C10 -0.031 20.000 1
OFF var_5 C9 O3 C10 C12 179.716 20.000 1
OFF var_6 O3 C10 C11 O4 -142.681 20.000 3
OFF var_7 O3 C10 C12 O8 174.588 20.000 3
OFF var_8 C10 C12 C13 C14 -177.199 20.000 3
OFF var_9 C12 C13 C14 O6 149.195 20.000 3
OFF var_10 C10 C12 O8 C15 -56.287 20.000 1
OFF var_11 C12 O8 C15 C16 -179.941 20.000 1
OFF var_12 O8 C15 C16 C17 -179.410 20.000 1
OFF CONST_8 C15 C16 C17 C18 179.533 0.000 0
OFF var_13 C16 C17 C18 C23 -160.013 20.000 1
OFF CONST_9 C17 C18 C19 C20 180.000 0.000 0
OFF CONST_10 C18 C19 C20 C21 0.000 0.000 0
OFF CONST_11 C17 C18 C23 C22 180.000 0.000 0
OFF CONST_12 C18 C23 C22 C21 0.000 0.000 0
OFF CONST_13 C23 C22 C21 C20 0.000 0.000 0
OFF var_14 C22 C21 O10 HO10 172.641 20.000 1
OFF CONST_14 C22 C21 C20 C19 0.000 0.000 0
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
OFF chir_01 C12 O8 C13 C10 negativ
OFF chir_02 C10 C12 C11 O3 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
OFF plan-1 C19 0.020
OFF plan-1 C20 0.020
OFF plan-1 C18 0.020
OFF plan-1 H19 0.020
OFF plan-1 C21 0.020
OFF plan-1 C22 0.020
OFF plan-1 C23 0.020
OFF plan-1 H20 0.020
OFF plan-1 O10 0.020
OFF plan-1 H22 0.020
OFF plan-1 H23 0.020
OFF plan-1 C17 0.020
OFF plan-1 H171 0.020
OFF plan-2 C17 0.020
OFF plan-2 C18 0.020
OFF plan-2 C16 0.020
OFF plan-2 H171 0.020
OFF plan-2 C15 0.020
OFF plan-2 H161 0.020
OFF plan-3 C15 0.020
OFF plan-3 C16 0.020
OFF plan-3 O9 0.020
OFF plan-3 O8 0.020
OFF plan-3 H161 0.020
OFF plan-4 C14 0.020
OFF plan-4 C13 0.020
OFF plan-4 O6 0.020
OFF plan-4 O7 0.020
OFF plan-5 C11 0.020
OFF plan-5 C10 0.020
OFF plan-5 O4 0.020
OFF plan-5 O5 0.020
OFF plan-6 C9 0.020
OFF plan-6 O3 0.020
OFF plan-6 O2 0.020
OFF plan-6 C8 0.020
OFF plan-6 H81 0.020
OFF plan-7 C8 0.020
OFF plan-7 C9 0.020
OFF plan-7 C7 0.020
OFF plan-7 H81 0.020
OFF plan-7 C4 0.020
OFF plan-7 H71 0.020
OFF plan-8 C4 0.020
OFF plan-8 C7 0.020
OFF plan-8 C5 0.020
OFF plan-8 C3 0.020
OFF plan-8 C6 0.020
OFF plan-8 C1 0.020
OFF plan-8 C2 0.020
OFF plan-8 H5 0.020
OFF plan-8 H6 0.020
OFF plan-8 O1 0.020
OFF plan-8 H2 0.020
OFF plan-8 H3 0.020
OFF plan-8 H71 0.020
# ------------------------------------------------------
|
