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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
DUO DUO '"4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5' non-polymer 64 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DUO
#
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
DUO O35 O O -0.500 0.000 0.000 0.000
DUO C34 C C 0.000 -0.161 -0.507 -1.132
DUO O36 O O2 -0.500 0.599 -0.189 -2.073
DUO C37 C CH3 0.000 1.724 0.791 -1.921
DUO H373 H H 0.000 1.350 1.740 -1.616
DUO H372 H H 0.000 2.417 0.449 -1.188
DUO H371 H H 0.000 2.239 0.911 -2.845
DUO C2 C CT 0.000 -1.272 -1.498 -1.362
DUO C33 C CH3 0.000 -0.770 -2.921 -1.107
DUO H333 H H 0.000 -0.446 -3.007 -0.102
DUO H332 H H 0.000 -1.555 -3.610 -1.283
DUO H331 H H 0.000 0.039 -3.134 -1.757
DUO C3 C CR5 0.000 -2.446 -1.188 -0.461
DUO O32 O O 0.000 -2.460 -1.174 0.752
DUO C4 C CR56 0.000 -3.570 -0.905 -1.368
DUO C9 C CR6 0.000 -4.904 -0.559 -1.102
DUO C11 C CH1 0.000 -5.629 -0.358 0.210
DUO H11 H H 0.000 -5.170 0.463 0.780
DUO C10 C CH3 0.000 -5.618 -1.649 1.031
DUO H103 H H 0.000 -6.048 -2.433 0.464
DUO H102 H H 0.000 -4.620 -1.902 1.282
DUO H101 H H 0.000 -6.179 -1.509 1.919
DUO C12 C CH2 0.000 -7.065 0.008 -0.195
DUO H121 H H 0.000 -7.341 1.003 0.161
DUO H122 H H 0.000 -7.785 -0.724 0.177
DUO N13 N N 0.000 -7.065 -0.006 -1.659
DUO C8 C CR6 0.000 -5.790 -0.341 -2.134
DUO C7 C CR16 0.000 -5.344 -0.468 -3.456
DUO H7 H H 0.000 -6.035 -0.298 -4.272
DUO C6 C CR6 0.000 -4.038 -0.808 -3.730
DUO O31 O OH1 0.000 -3.628 -0.925 -5.022
DUO H31 H H 0.000 -3.759 -1.836 -5.320
DUO C5 C CR56 0.000 -3.128 -1.032 -2.691
DUO N1 N NR15 0.000 -1.784 -1.380 -2.734
DUO H1 H H 0.000 -1.228 -1.532 -3.600
DUO C14 C C 0.000 -8.133 0.259 -2.436
DUO O30 O O 0.000 -8.009 0.309 -3.645
DUO C15 C CR5 0.000 -9.447 0.491 -1.822
DUO N23 N NR15 0.000 -9.695 0.574 -0.465
DUO H23 H H 0.000 -8.984 0.483 0.288
DUO C22 C CR56 0.000 -11.042 0.796 -0.275
DUO C17 C CR56 0.000 -11.642 0.853 -1.545
DUO C16 C CR15 0.000 -10.614 0.663 -2.498
DUO H16 H H 0.000 -10.734 0.657 -3.574
DUO C21 C CR6 0.000 -11.826 0.959 0.867
DUO O28 O O2 0.000 -11.254 0.906 2.101
DUO C29 C CH3 0.000 -11.190 -0.474 2.466
DUO H293 H H 0.000 -12.158 -0.901 2.404
DUO H292 H H 0.000 -10.537 -0.984 1.807
DUO H291 H H 0.000 -10.829 -0.561 3.458
DUO C20 C CR6 0.000 -13.188 1.173 0.744
DUO O26 O O2 0.000 -13.950 1.331 1.859
DUO C27 C CH3 0.000 -14.058 2.737 2.091
DUO H273 H H 0.000 -13.103 3.132 2.320
DUO H272 H H 0.000 -14.437 3.211 1.222
DUO H271 H H 0.000 -14.716 2.912 2.903
DUO C19 C CR6 0.000 -13.785 1.231 -0.518
DUO C18 C CR16 0.000 -13.025 1.073 -1.655
DUO H18 H H 0.000 -13.491 1.117 -2.631
DUO O24 O O2 0.000 -15.125 1.443 -0.624
DUO C25 C CH3 0.000 -15.433 1.449 -2.020
DUO H253 H H 0.000 -14.890 2.222 -2.498
DUO H252 H H 0.000 -15.166 0.516 -2.445
DUO H251 H H 0.000 -16.471 1.613 -2.152
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
DUO O35 n/a C34 START
DUO C34 O35 C2 .
DUO O36 C34 C37 .
DUO C37 O36 H371 .
DUO H373 C37 . .
DUO H372 C37 . .
DUO H371 C37 . .
DUO C2 C34 C3 .
DUO C33 C2 H331 .
DUO H333 C33 . .
DUO H332 C33 . .
DUO H331 C33 . .
DUO C3 C2 C4 .
DUO O32 C3 . .
DUO C4 C3 C9 .
DUO C9 C4 C11 .
DUO C11 C9 C12 .
DUO H11 C11 . .
DUO C10 C11 H101 .
DUO H103 C10 . .
DUO H102 C10 . .
DUO H101 C10 . .
DUO C12 C11 N13 .
DUO H121 C12 . .
DUO H122 C12 . .
DUO N13 C12 C14 .
DUO C8 N13 C7 .
DUO C7 C8 C6 .
DUO H7 C7 . .
DUO C6 C7 C5 .
DUO O31 C6 H31 .
DUO H31 O31 . .
DUO C5 C6 N1 .
DUO N1 C5 H1 .
DUO H1 N1 . .
DUO C14 N13 C15 .
DUO O30 C14 . .
DUO C15 C14 N23 .
DUO N23 C15 C22 .
DUO H23 N23 . .
DUO C22 N23 C21 .
DUO C17 C22 C16 .
DUO C16 C17 H16 .
DUO H16 C16 . .
DUO C21 C22 C20 .
DUO O28 C21 C29 .
DUO C29 O28 H291 .
DUO H293 C29 . .
DUO H292 C29 . .
DUO H291 C29 . .
DUO C20 C21 C19 .
DUO O26 C20 C27 .
DUO C27 O26 H271 .
DUO H273 C27 . .
DUO H272 C27 . .
DUO H271 C27 . .
DUO C19 C20 O24 .
DUO C18 C19 H18 .
DUO H18 C18 . .
DUO O24 C19 C25 .
DUO C25 O24 H251 .
DUO H253 C25 . .
DUO H252 C25 . .
DUO H251 C25 . END
DUO N1 C2 . ADD
DUO C4 C5 . ADD
DUO C8 C9 . ADD
DUO C15 C16 . ADD
DUO C17 C18 . 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
DUO N1 C2 single 1.462 0.020
DUO N1 C5 single 1.340 0.020
DUO H1 N1 single 1.040 0.020
DUO C3 C2 single 1.500 0.020
DUO C33 C2 single 1.524 0.020
DUO C2 C34 single 1.507 0.020
DUO C4 C3 single 1.490 0.020
DUO O32 C3 double 1.285 0.020
DUO C4 C5 double 1.490 0.020
DUO C9 C4 single 1.490 0.020
DUO C5 C6 single 1.490 0.020
DUO C6 C7 double 1.390 0.020
DUO O31 C6 single 1.362 0.020
DUO C7 C8 single 1.390 0.020
DUO H7 C7 single 1.083 0.020
DUO C8 C9 double 1.487 0.020
DUO C8 N13 single 1.400 0.020
DUO C11 C9 single 1.480 0.020
DUO C10 C11 single 1.524 0.020
DUO H101 C10 single 1.059 0.020
DUO H102 C10 single 1.059 0.020
DUO H103 C10 single 1.059 0.020
DUO C12 C11 single 1.524 0.020
DUO H11 C11 single 1.099 0.020
DUO N13 C12 single 1.455 0.020
DUO H121 C12 single 1.092 0.020
DUO H122 C12 single 1.092 0.020
DUO C14 N13 single 1.330 0.020
DUO C15 C14 single 1.490 0.020
DUO O30 C14 double 1.220 0.020
DUO C15 C16 double 1.387 0.020
DUO N23 C15 single 1.340 0.020
DUO C16 C17 single 1.440 0.020
DUO H16 C16 single 1.083 0.020
DUO C17 C18 double 1.390 0.020
DUO C17 C22 single 1.490 0.020
DUO C18 C19 single 1.390 0.020
DUO H18 C18 single 1.083 0.020
DUO C19 C20 double 1.487 0.020
DUO O24 C19 single 1.370 0.020
DUO C20 C21 single 1.487 0.020
DUO O26 C20 single 1.370 0.020
DUO C21 C22 double 1.490 0.020
DUO O28 C21 single 1.370 0.020
DUO C22 N23 single 1.340 0.020
DUO H23 N23 single 1.040 0.020
DUO C25 O24 single 1.426 0.020
DUO H251 C25 single 1.059 0.020
DUO H252 C25 single 1.059 0.020
DUO H253 C25 single 1.059 0.020
DUO C27 O26 single 1.426 0.020
DUO H271 C27 single 1.059 0.020
DUO H272 C27 single 1.059 0.020
DUO H273 C27 single 1.059 0.020
DUO C29 O28 single 1.426 0.020
DUO H291 C29 single 1.059 0.020
DUO H292 C29 single 1.059 0.020
DUO H293 C29 single 1.059 0.020
DUO H31 O31 single 0.967 0.020
DUO H331 C33 single 1.059 0.020
DUO H332 C33 single 1.059 0.020
DUO H333 C33 single 1.059 0.020
DUO C34 O35 deloc 1.220 0.020
DUO O36 C34 deloc 1.454 0.020
DUO C37 O36 single 1.426 0.020
DUO H371 C37 single 1.059 0.020
DUO H372 C37 single 1.059 0.020
DUO H373 C37 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
DUO O35 C34 O36 119.000 3.000
DUO O35 C34 C2 120.500 3.000
DUO O36 C34 C2 120.000 3.000
DUO C34 O36 C37 120.000 3.000
DUO O36 C37 H373 109.470 3.000
DUO O36 C37 H372 109.470 3.000
DUO O36 C37 H371 109.470 3.000
DUO H373 C37 H372 109.470 3.000
DUO H373 C37 H371 109.470 3.000
DUO H372 C37 H371 109.470 3.000
DUO C34 C2 C33 109.470 3.000
DUO C34 C2 C3 109.500 3.000
DUO C34 C2 N1 109.500 3.000
DUO C33 C2 C3 109.470 3.000
DUO C33 C2 N1 109.500 3.000
DUO C3 C2 N1 109.500 3.000
DUO C2 C33 H333 109.470 3.000
DUO C2 C33 H332 109.470 3.000
DUO C2 C33 H331 109.470 3.000
DUO H333 C33 H332 109.470 3.000
DUO H333 C33 H331 109.470 3.000
DUO H332 C33 H331 109.470 3.000
DUO C2 C3 O32 108.000 3.000
DUO C2 C3 C4 108.000 3.000
DUO O32 C3 C4 108.000 3.000
DUO C3 C4 C9 132.000 3.000
DUO C3 C4 C5 108.000 3.000
DUO C9 C4 C5 120.000 3.000
DUO C4 C9 C11 120.000 3.000
DUO C4 C9 C8 120.000 3.000
DUO C11 C9 C8 120.000 3.000
DUO C9 C11 H11 109.470 3.000
DUO C9 C11 C10 109.470 3.000
DUO C9 C11 C12 109.470 3.000
DUO H11 C11 C10 108.340 3.000
DUO H11 C11 C12 108.340 3.000
DUO C10 C11 C12 111.000 3.000
DUO C11 C10 H103 109.470 3.000
DUO C11 C10 H102 109.470 3.000
DUO C11 C10 H101 109.470 3.000
DUO H103 C10 H102 109.470 3.000
DUO H103 C10 H101 109.470 3.000
DUO H102 C10 H101 109.470 3.000
DUO C11 C12 H121 109.470 3.000
DUO C11 C12 H122 109.470 3.000
DUO C11 C12 N13 105.000 3.000
DUO H121 C12 H122 107.900 3.000
DUO H121 C12 N13 109.470 3.000
DUO H122 C12 N13 109.470 3.000
DUO C12 N13 C8 120.000 3.000
DUO C12 N13 C14 127.000 3.000
DUO C8 N13 C14 120.000 3.000
DUO N13 C8 C7 120.000 3.000
DUO N13 C8 C9 120.000 3.000
DUO C7 C8 C9 120.000 3.000
DUO C8 C7 H7 120.000 3.000
DUO C8 C7 C6 120.000 3.000
DUO H7 C7 C6 120.000 3.000
DUO C7 C6 O31 120.000 3.000
DUO C7 C6 C5 120.000 3.000
DUO O31 C6 C5 120.000 3.000
DUO C6 O31 H31 109.470 3.000
DUO C6 C5 N1 132.000 3.000
DUO C6 C5 C4 120.000 3.000
DUO N1 C5 C4 108.000 3.000
DUO C5 N1 H1 126.000 3.000
DUO C5 N1 C2 108.000 3.000
DUO H1 N1 C2 108.000 3.000
DUO N13 C14 O30 123.000 3.000
DUO N13 C14 C15 120.000 3.000
DUO O30 C14 C15 120.500 3.000
DUO C14 C15 N23 126.000 3.000
DUO C14 C15 C16 126.000 3.000
DUO N23 C15 C16 108.000 3.000
DUO C15 N23 H23 126.000 3.000
DUO C15 N23 C22 108.000 3.000
DUO H23 N23 C22 126.000 3.000
DUO N23 C22 C17 108.000 3.000
DUO N23 C22 C21 132.000 3.000
DUO C17 C22 C21 120.000 3.000
DUO C22 C17 C16 120.000 3.000
DUO C22 C17 C18 120.000 3.000
DUO C16 C17 C18 126.000 3.000
DUO C17 C16 H16 108.000 3.000
DUO C17 C16 C15 108.000 3.000
DUO H16 C16 C15 126.000 3.000
DUO C22 C21 O28 120.000 3.000
DUO C22 C21 C20 120.000 3.000
DUO O28 C21 C20 120.000 3.000
DUO C21 O28 C29 120.000 3.000
DUO O28 C29 H293 109.470 3.000
DUO O28 C29 H292 109.470 3.000
DUO O28 C29 H291 109.470 3.000
DUO H293 C29 H292 109.470 3.000
DUO H293 C29 H291 109.470 3.000
DUO H292 C29 H291 109.470 3.000
DUO C21 C20 O26 120.000 3.000
DUO C21 C20 C19 120.000 3.000
DUO O26 C20 C19 120.000 3.000
DUO C20 O26 C27 120.000 3.000
DUO O26 C27 H273 109.470 3.000
DUO O26 C27 H272 109.470 3.000
DUO O26 C27 H271 109.470 3.000
DUO H273 C27 H272 109.470 3.000
DUO H273 C27 H271 109.470 3.000
DUO H272 C27 H271 109.470 3.000
DUO C20 C19 C18 120.000 3.000
DUO C20 C19 O24 120.000 3.000
DUO C18 C19 O24 120.000 3.000
DUO C19 C18 H18 120.000 3.000
DUO C19 C18 C17 120.000 3.000
DUO H18 C18 C17 120.000 3.000
DUO C19 O24 C25 120.000 3.000
DUO O24 C25 H253 109.470 3.000
DUO O24 C25 H252 109.470 3.000
DUO O24 C25 H251 109.470 3.000
DUO H253 C25 H252 109.470 3.000
DUO H253 C25 H251 109.470 3.000
DUO H252 C25 H251 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
DUO var_1 O35 C34 O36 C37 -0.021 20.000 1
DUO var_2 C34 O36 C37 H371 179.976 20.000 1
DUO var_3 O35 C34 C2 C3 31.143 20.000 1
DUO var_4 C34 C2 C33 H331 -59.281 20.000 1
DUO CONST_1 C34 C2 C3 C4 120.000 0.000 0
DUO CONST_2 C2 C3 C4 C9 180.000 0.000 0
DUO CONST_3 C3 C4 C5 C6 180.000 0.000 0
DUO CONST_4 C3 C4 C9 C11 0.000 0.000 0
DUO var_5 C4 C9 C11 C12 180.000 20.000 1
DUO var_6 C9 C11 C10 H101 -176.616 20.000 3
DUO var_7 C9 C11 C12 N13 0.000 20.000 3
DUO var_8 C11 C12 N13 C14 180.000 20.000 1
DUO var_9 C12 N13 C8 C7 180.000 20.000 1
DUO CONST_5 N13 C8 C9 C4 180.000 0.000 0
DUO CONST_6 N13 C8 C7 C6 180.000 0.000 0
DUO CONST_7 C8 C7 C6 C5 0.000 0.000 0
DUO var_10 C7 C6 O31 H31 -90.005 20.000 1
DUO CONST_8 C7 C6 C5 N1 180.000 0.000 0
DUO CONST_9 C6 C5 N1 C2 180.000 0.000 0
DUO CONST_10 C5 N1 C2 C34 -120.000 0.000 0
DUO CONST_11 C12 N13 C14 C15 0.000 0.000 0
DUO var_11 N13 C14 C15 N23 5.663 20.000 1
DUO CONST_12 C14 C15 C16 C17 180.000 0.000 0
DUO CONST_13 C14 C15 N23 C22 180.000 0.000 0
DUO CONST_14 C15 N23 C22 C21 180.000 0.000 0
DUO CONST_15 N23 C22 C17 C16 0.000 0.000 0
DUO CONST_16 C22 C17 C18 C19 0.000 0.000 0
DUO CONST_17 C22 C17 C16 C15 0.000 0.000 0
DUO CONST_18 N23 C22 C21 C20 180.000 0.000 0
DUO var_12 C22 C21 O28 C29 -84.919 20.000 1
DUO var_13 C21 O28 C29 H291 -175.028 20.000 1
DUO CONST_19 C22 C21 C20 C19 0.000 0.000 0
DUO var_14 C21 C20 O26 C27 94.718 20.000 1
DUO var_15 C20 O26 C27 H271 175.048 20.000 1
DUO CONST_20 C21 C20 C19 O24 180.000 0.000 0
DUO CONST_21 C20 C19 C18 C17 0.000 0.000 0
DUO var_16 C20 C19 O24 C25 -179.971 20.000 1
DUO var_17 C19 O24 C25 H251 -179.925 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
DUO chir_01 C2 N1 C3 C33 negativ
DUO chir_02 C11 C9 C10 C12 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
DUO plan-1 N1 0.020
DUO plan-1 C2 0.020
DUO plan-1 C5 0.020
DUO plan-1 H1 0.020
DUO plan-1 C3 0.020
DUO plan-1 C4 0.020
DUO plan-1 O32 0.020
DUO plan-1 C9 0.020
DUO plan-1 C6 0.020
DUO plan-1 C7 0.020
DUO plan-1 C8 0.020
DUO plan-1 O31 0.020
DUO plan-1 H7 0.020
DUO plan-1 N13 0.020
DUO plan-1 C11 0.020
DUO plan-2 N13 0.020
DUO plan-2 C8 0.020
DUO plan-2 C12 0.020
DUO plan-2 C14 0.020
DUO plan-3 C14 0.020
DUO plan-3 N13 0.020
DUO plan-3 C15 0.020
DUO plan-3 O30 0.020
DUO plan-4 C15 0.020
DUO plan-4 C14 0.020
DUO plan-4 C16 0.020
DUO plan-4 N23 0.020
DUO plan-4 C17 0.020
DUO plan-4 H16 0.020
DUO plan-4 C18 0.020
DUO plan-4 C22 0.020
DUO plan-4 C19 0.020
DUO plan-4 C20 0.020
DUO plan-4 C21 0.020
DUO plan-4 H18 0.020
DUO plan-4 O24 0.020
DUO plan-4 O26 0.020
DUO plan-4 O28 0.020
DUO plan-4 H23 0.020
DUO plan-5 C34 0.020
DUO plan-5 C2 0.020
DUO plan-5 O35 0.020
DUO plan-5 O36 0.020
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