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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
DEO DEO '. ' non-polymer 59 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEO
#
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
DEO O6 O OC -0.500 0.000 0.000 0.000
DEO C28 C C 0.000 -0.506 0.527 -1.016
DEO O5 O OC -0.500 0.205 0.763 -2.018
DEO C11 C CH1 0.000 -1.972 0.876 -1.033
DEO H11 H H 0.000 -2.089 1.957 -1.192
DEO C10 C CH2 0.000 -2.664 0.116 -2.165
DEO H101 H H 0.000 -3.740 0.299 -2.121
DEO H102 H H 0.000 -2.473 -0.953 -2.055
DEO C9 C CH2 0.000 -2.118 0.598 -3.511
DEO H91 H H 0.000 -1.042 0.415 -3.553
DEO H92 H H 0.000 -2.309 1.667 -3.619
DEO N1 N NR5 0.000 -2.781 -0.130 -4.596
DEO C8 C CR5 0.000 -3.913 0.271 -5.201
DEO O1 O O 0.000 -4.538 1.278 -4.938
DEO C3 C CR56 0.000 -4.269 -0.719 -6.240
DEO C4 C CR16 0.000 -5.302 -0.831 -7.156
DEO H4 H H 0.000 -6.074 -0.074 -7.200
DEO C5 C CR16 0.000 -5.343 -1.918 -8.015
DEO H5 H H 0.000 -6.150 -2.007 -8.731
DEO C6 C CR16 0.000 -4.361 -2.889 -7.964
DEO H6 H H 0.000 -4.404 -3.734 -8.641
DEO C7 C CR16 0.000 -3.321 -2.789 -7.053
DEO H7 H H 0.000 -2.554 -3.553 -7.018
DEO C2 C CR56 0.000 -3.267 -1.709 -6.187
DEO C1 C CR5 0.000 -2.334 -1.285 -5.122
DEO O2 O O 0.000 -1.332 -1.880 -4.779
DEO C12 C CH2 0.000 -2.604 0.486 0.305
DEO H121 H H 0.000 -2.411 -0.570 0.504
DEO H122 H H 0.000 -3.682 0.655 0.260
DEO C13 C C 0.000 -2.008 1.323 1.406
DEO O3 O O 0.000 -1.160 2.151 1.147
DEO C14 C CR6 0.000 -2.453 1.137 2.794
DEO C19 C CR16 0.000 -3.432 0.183 3.094
DEO H19 H H 0.000 -3.865 -0.416 2.302
DEO C18 C CR16 0.000 -3.842 0.008 4.385
DEO H18 H H 0.000 -4.593 -0.737 4.619
DEO C17 C CR6 0.000 -3.292 0.789 5.404
DEO C16 C CR16 0.000 -2.315 1.740 5.108
DEO H16 H H 0.000 -1.886 2.340 5.901
DEO C15 C CR16 0.000 -1.900 1.915 3.819
DEO H15 H H 0.000 -1.143 2.655 3.589
DEO C20 C CR6 0.000 -3.742 0.601 6.804
DEO C25 C CR16 0.000 -2.817 0.645 7.847
DEO H25 H H 0.000 -1.769 0.813 7.635
DEO C24 C CR16 0.000 -3.240 0.475 9.148
DEO H24 H H 0.000 -2.524 0.517 9.959
DEO C23 C CR6 0.000 -4.584 0.251 9.419
DEO C22 C CR16 0.000 -5.507 0.207 8.383
DEO H22 H H 0.000 -6.555 0.036 8.599
DEO C21 C CR16 0.000 -5.092 0.381 7.080
DEO H21 H H 0.000 -5.812 0.347 6.272
DEO O4 O O2 0.000 -4.996 0.080 10.703
DEO C26 C CH2 0.000 -3.833 0.177 11.527
DEO H261 H H 0.000 -3.374 1.159 11.394
DEO H262 H H 0.000 -3.119 -0.598 11.242
DEO C27 C CH3 0.000 -4.230 -0.008 12.993
DEO H273 H H 0.000 -4.922 0.745 13.273
DEO H272 H H 0.000 -4.676 -0.960 13.125
DEO H271 H H 0.000 -3.369 0.063 13.608
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
DEO O6 n/a C28 START
DEO C28 O6 C11 .
DEO O5 C28 . .
DEO C11 C28 C12 .
DEO H11 C11 . .
DEO C10 C11 C9 .
DEO H101 C10 . .
DEO H102 C10 . .
DEO C9 C10 N1 .
DEO H91 C9 . .
DEO H92 C9 . .
DEO N1 C9 C8 .
DEO C8 N1 C3 .
DEO O1 C8 . .
DEO C3 C8 C4 .
DEO C4 C3 C5 .
DEO H4 C4 . .
DEO C5 C4 C6 .
DEO H5 C5 . .
DEO C6 C5 C7 .
DEO H6 C6 . .
DEO C7 C6 C2 .
DEO H7 C7 . .
DEO C2 C7 C1 .
DEO C1 C2 O2 .
DEO O2 C1 . .
DEO C12 C11 C13 .
DEO H121 C12 . .
DEO H122 C12 . .
DEO C13 C12 C14 .
DEO O3 C13 . .
DEO C14 C13 C19 .
DEO C19 C14 C18 .
DEO H19 C19 . .
DEO C18 C19 C17 .
DEO H18 C18 . .
DEO C17 C18 C20 .
DEO C16 C17 C15 .
DEO H16 C16 . .
DEO C15 C16 H15 .
DEO H15 C15 . .
DEO C20 C17 C25 .
DEO C25 C20 C24 .
DEO H25 C25 . .
DEO C24 C25 C23 .
DEO H24 C24 . .
DEO C23 C24 O4 .
DEO C22 C23 C21 .
DEO H22 C22 . .
DEO C21 C22 H21 .
DEO H21 C21 . .
DEO O4 C23 C26 .
DEO C26 O4 C27 .
DEO H261 C26 . .
DEO H262 C26 . .
DEO C27 C26 H271 .
DEO H273 C27 . .
DEO H272 C27 . .
DEO H271 C27 . END
DEO N1 C1 . ADD
DEO C2 C3 . ADD
DEO C14 C15 . ADD
DEO C20 C21 . 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
DEO N1 C1 single 1.337 0.020
DEO C8 N1 single 1.337 0.020
DEO N1 C9 single 1.462 0.020
DEO C1 C2 single 1.490 0.020
DEO O2 C1 double 1.285 0.020
DEO C2 C3 double 1.490 0.020
DEO C2 C7 single 1.390 0.020
DEO C4 C3 single 1.390 0.020
DEO C3 C8 single 1.490 0.020
DEO C5 C4 double 1.390 0.020
DEO H4 C4 single 1.083 0.020
DEO C6 C5 single 1.390 0.020
DEO H5 C5 single 1.083 0.020
DEO C7 C6 double 1.390 0.020
DEO H6 C6 single 1.083 0.020
DEO H7 C7 single 1.083 0.020
DEO O1 C8 double 1.285 0.020
DEO C9 C10 single 1.524 0.020
DEO H91 C9 single 1.092 0.020
DEO H92 C9 single 1.092 0.020
DEO C10 C11 single 1.524 0.020
DEO H101 C10 single 1.092 0.020
DEO H102 C10 single 1.092 0.020
DEO C12 C11 single 1.524 0.020
DEO C11 C28 single 1.500 0.020
DEO H11 C11 single 1.099 0.020
DEO C13 C12 single 1.510 0.020
DEO H121 C12 single 1.092 0.020
DEO H122 C12 single 1.092 0.020
DEO O3 C13 double 1.220 0.020
DEO C14 C13 single 1.500 0.020
DEO C14 C15 single 1.390 0.020
DEO C19 C14 double 1.390 0.020
DEO C15 C16 double 1.390 0.020
DEO H15 C15 single 1.083 0.020
DEO C16 C17 single 1.390 0.020
DEO H16 C16 single 1.083 0.020
DEO C17 C18 double 1.390 0.020
DEO C20 C17 single 1.487 0.020
DEO C18 C19 single 1.390 0.020
DEO H18 C18 single 1.083 0.020
DEO H19 C19 single 1.083 0.020
DEO C20 C21 single 1.390 0.020
DEO C25 C20 double 1.390 0.020
DEO C21 C22 double 1.390 0.020
DEO H21 C21 single 1.083 0.020
DEO C22 C23 single 1.390 0.020
DEO H22 C22 single 1.083 0.020
DEO C23 C24 double 1.390 0.020
DEO O4 C23 single 1.370 0.020
DEO C24 C25 single 1.390 0.020
DEO H24 C24 single 1.083 0.020
DEO H25 C25 single 1.083 0.020
DEO C26 O4 single 1.426 0.020
DEO C27 C26 single 1.513 0.020
DEO H261 C26 single 1.092 0.020
DEO H262 C26 single 1.092 0.020
DEO H271 C27 single 1.059 0.020
DEO H272 C27 single 1.059 0.020
DEO H273 C27 single 1.059 0.020
DEO O5 C28 deloc 1.250 0.020
DEO C28 O6 deloc 1.250 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
DEO O6 C28 O5 123.000 3.000
DEO O6 C28 C11 118.500 3.000
DEO O5 C28 C11 118.500 3.000
DEO C28 C11 H11 108.810 3.000
DEO C28 C11 C10 109.470 3.000
DEO C28 C11 C12 109.470 3.000
DEO H11 C11 C10 108.340 3.000
DEO H11 C11 C12 108.340 3.000
DEO C10 C11 C12 109.470 3.000
DEO C11 C10 H101 109.470 3.000
DEO C11 C10 H102 109.470 3.000
DEO C11 C10 C9 111.000 3.000
DEO H101 C10 H102 107.900 3.000
DEO H101 C10 C9 109.470 3.000
DEO H102 C10 C9 109.470 3.000
DEO C10 C9 H91 109.470 3.000
DEO C10 C9 H92 109.470 3.000
DEO C10 C9 N1 109.500 3.000
DEO H91 C9 H92 107.900 3.000
DEO H91 C9 N1 109.500 3.000
DEO H92 C9 N1 109.500 3.000
DEO C9 N1 C8 126.000 3.000
DEO C9 N1 C1 126.000 3.000
DEO C8 N1 C1 108.000 3.000
DEO N1 C8 O1 108.000 3.000
DEO N1 C8 C3 108.000 3.000
DEO O1 C8 C3 108.000 3.000
DEO C8 C3 C4 126.000 3.000
DEO C8 C3 C2 108.000 3.000
DEO C4 C3 C2 120.000 3.000
DEO C3 C4 H4 120.000 3.000
DEO C3 C4 C5 120.000 3.000
DEO H4 C4 C5 120.000 3.000
DEO C4 C5 H5 120.000 3.000
DEO C4 C5 C6 120.000 3.000
DEO H5 C5 C6 120.000 3.000
DEO C5 C6 H6 120.000 3.000
DEO C5 C6 C7 120.000 3.000
DEO H6 C6 C7 120.000 3.000
DEO C6 C7 H7 120.000 3.000
DEO C6 C7 C2 120.000 3.000
DEO H7 C7 C2 120.000 3.000
DEO C7 C2 C1 126.000 3.000
DEO C7 C2 C3 120.000 3.000
DEO C1 C2 C3 108.000 3.000
DEO C2 C1 O2 108.000 3.000
DEO C2 C1 N1 108.000 3.000
DEO O2 C1 N1 108.000 3.000
DEO C11 C12 H121 109.470 3.000
DEO C11 C12 H122 109.470 3.000
DEO C11 C12 C13 109.470 3.000
DEO H121 C12 H122 107.900 3.000
DEO H121 C12 C13 109.470 3.000
DEO H122 C12 C13 109.470 3.000
DEO C12 C13 O3 120.500 3.000
DEO C12 C13 C14 120.000 3.000
DEO O3 C13 C14 120.500 3.000
DEO C13 C14 C19 120.000 3.000
DEO C13 C14 C15 120.000 3.000
DEO C19 C14 C15 120.000 3.000
DEO C14 C19 H19 120.000 3.000
DEO C14 C19 C18 120.000 3.000
DEO H19 C19 C18 120.000 3.000
DEO C19 C18 H18 120.000 3.000
DEO C19 C18 C17 120.000 3.000
DEO H18 C18 C17 120.000 3.000
DEO C18 C17 C16 120.000 3.000
DEO C18 C17 C20 120.000 3.000
DEO C16 C17 C20 120.000 3.000
DEO C17 C16 H16 120.000 3.000
DEO C17 C16 C15 120.000 3.000
DEO H16 C16 C15 120.000 3.000
DEO C16 C15 H15 120.000 3.000
DEO C16 C15 C14 120.000 3.000
DEO H15 C15 C14 120.000 3.000
DEO C17 C20 C25 120.000 3.000
DEO C17 C20 C21 120.000 3.000
DEO C25 C20 C21 120.000 3.000
DEO C20 C25 H25 120.000 3.000
DEO C20 C25 C24 120.000 3.000
DEO H25 C25 C24 120.000 3.000
DEO C25 C24 H24 120.000 3.000
DEO C25 C24 C23 120.000 3.000
DEO H24 C24 C23 120.000 3.000
DEO C24 C23 C22 120.000 3.000
DEO C24 C23 O4 120.000 3.000
DEO C22 C23 O4 120.000 3.000
DEO C23 C22 H22 120.000 3.000
DEO C23 C22 C21 120.000 3.000
DEO H22 C22 C21 120.000 3.000
DEO C22 C21 H21 120.000 3.000
DEO C22 C21 C20 120.000 3.000
DEO H21 C21 C20 120.000 3.000
DEO C23 O4 C26 120.000 3.000
DEO O4 C26 H261 109.470 3.000
DEO O4 C26 H262 109.470 3.000
DEO O4 C26 C27 109.470 3.000
DEO H261 C26 H262 107.900 3.000
DEO H261 C26 C27 109.470 3.000
DEO H262 C26 C27 109.470 3.000
DEO C26 C27 H273 109.470 3.000
DEO C26 C27 H272 109.470 3.000
DEO C26 C27 H271 109.470 3.000
DEO H273 C27 H272 109.470 3.000
DEO H273 C27 H271 109.470 3.000
DEO H272 C27 H271 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
DEO var_1 O6 C28 C11 C12 0.002 20.000 3
DEO var_2 C28 C11 C10 C9 -65.003 20.000 3
DEO var_3 C11 C10 C9 N1 -180.000 20.000 3
DEO var_4 C10 C9 N1 C8 90.001 20.000 1
DEO CONST_1 C9 N1 C1 C2 180.000 0.000 0
DEO CONST_2 C9 N1 C8 C3 180.000 0.000 0
DEO CONST_3 N1 C8 C3 C4 180.000 0.000 0
DEO CONST_4 C8 C3 C4 C5 180.000 0.000 0
DEO CONST_5 C3 C4 C5 C6 0.000 0.000 0
DEO CONST_6 C4 C5 C6 C7 0.000 0.000 0
DEO CONST_7 C5 C6 C7 C2 0.000 0.000 0
DEO CONST_8 C6 C7 C2 C1 180.000 0.000 0
DEO CONST_9 C7 C2 C3 C8 180.000 0.000 0
DEO CONST_10 C7 C2 C1 O2 0.000 0.000 0
DEO var_5 C28 C11 C12 C13 64.999 20.000 3
DEO var_6 C11 C12 C13 C14 -179.996 20.000 3
DEO var_7 C12 C13 C14 C19 -0.059 20.000 1
DEO CONST_11 C13 C14 C15 C16 180.000 0.000 0
DEO CONST_12 C13 C14 C19 C18 180.000 0.000 0
DEO CONST_13 C14 C19 C18 C17 0.000 0.000 0
DEO CONST_14 C19 C18 C17 C20 180.000 0.000 0
DEO CONST_15 C18 C17 C16 C15 0.000 0.000 0
DEO CONST_16 C17 C16 C15 C14 0.000 0.000 0
DEO CONST_17 C18 C17 C20 C25 180.000 0.000 0
DEO CONST_18 C17 C20 C21 C22 180.000 0.000 0
DEO CONST_19 C17 C20 C25 C24 180.000 0.000 0
DEO CONST_20 C20 C25 C24 C23 0.000 0.000 0
DEO CONST_21 C25 C24 C23 O4 180.000 0.000 0
DEO CONST_22 C24 C23 C22 C21 0.000 0.000 0
DEO CONST_23 C23 C22 C21 C20 0.000 0.000 0
DEO var_8 C24 C23 O4 C26 -0.240 20.000 1
DEO var_9 C23 O4 C26 C27 179.979 20.000 1
DEO var_10 O4 C26 C27 H271 179.957 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
DEO chir_01 C11 C10 C12 C28 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
DEO plan-1 N1 0.020
DEO plan-1 C1 0.020
DEO plan-1 C8 0.020
DEO plan-1 C9 0.020
DEO plan-1 C2 0.020
DEO plan-1 O2 0.020
DEO plan-1 C3 0.020
DEO plan-1 C7 0.020
DEO plan-1 C4 0.020
DEO plan-1 C5 0.020
DEO plan-1 C6 0.020
DEO plan-1 H4 0.020
DEO plan-1 H5 0.020
DEO plan-1 H6 0.020
DEO plan-1 H7 0.020
DEO plan-1 O1 0.020
DEO plan-2 C13 0.020
DEO plan-2 C12 0.020
DEO plan-2 O3 0.020
DEO plan-2 C14 0.020
DEO plan-3 C14 0.020
DEO plan-3 C13 0.020
DEO plan-3 C15 0.020
DEO plan-3 C19 0.020
DEO plan-3 C16 0.020
DEO plan-3 C17 0.020
DEO plan-3 C18 0.020
DEO plan-3 H15 0.020
DEO plan-3 H16 0.020
DEO plan-3 C20 0.020
DEO plan-3 H18 0.020
DEO plan-3 H19 0.020
DEO plan-4 C20 0.020
DEO plan-4 C17 0.020
DEO plan-4 C21 0.020
DEO plan-4 C25 0.020
DEO plan-4 C22 0.020
DEO plan-4 C23 0.020
DEO plan-4 C24 0.020
DEO plan-4 H21 0.020
DEO plan-4 H22 0.020
DEO plan-4 O4 0.020
DEO plan-4 H24 0.020
DEO plan-4 H25 0.020
DEO plan-5 C28 0.020
DEO plan-5 C11 0.020
DEO plan-5 O5 0.020
DEO plan-5 O6 0.020
# ------------------------------------------------------
|
