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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
POG POG '(20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,' non-polymer 73 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POG
#
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
POG O1 O OH1 0.000 0.000 0.000 0.000
POG HO1 H H 0.000 -0.929 -0.267 0.013
POG C4 C CH2 0.000 0.211 1.024 0.967
POG H41 H H 0.000 0.283 1.992 0.468
POG H42 H H 0.000 1.135 0.828 1.514
POG C6 C CH1 0.000 -0.963 1.037 1.937
POG H6 H H 0.000 -1.032 0.062 2.440
POG C21 C CH3 0.000 -0.810 2.133 2.981
POG H213 H H 0.000 0.067 1.960 3.547
POG H212 H H 0.000 -0.740 3.072 2.498
POG H211 H H 0.000 -1.652 2.127 3.623
POG O3 O O2 0.000 -2.158 1.272 1.193
POG C7 C CH2 0.000 -3.300 1.266 2.035
POG H71 H H 0.000 -3.213 2.060 2.780
POG H72 H H 0.000 -3.380 0.301 2.541
POG C8 C CH1 0.000 -4.542 1.500 1.184
POG H8 H H 0.000 -4.629 0.699 0.436
POG C20 C CH3 0.000 -5.802 1.535 2.037
POG H203 H H 0.000 -5.923 0.603 2.524
POG H202 H H 0.000 -5.717 2.304 2.759
POG H201 H H 0.000 -6.641 1.722 1.418
POG O4 O O2 0.000 -4.400 2.754 0.520
POG C9 C CH2 0.000 -5.513 3.023 -0.319
POG H91 H H 0.000 -6.424 3.068 0.282
POG H92 H H 0.000 -5.610 2.234 -1.067
POG C10 C CH1 0.000 -5.296 4.360 -1.015
POG H10 H H 0.000 -6.156 4.577 -1.664
POG C19 C CH3 0.000 -5.124 5.490 -0.011
POG H193 H H 0.000 -6.002 5.577 0.575
POG H192 H H 0.000 -4.299 5.281 0.617
POG H191 H H 0.000 -4.954 6.398 -0.528
POG O5 O O2 0.000 -4.115 4.266 -1.809
POG C11 C CH2 0.000 -3.869 5.473 -2.514
POG H111 H H 0.000 -3.726 6.291 -1.805
POG H112 H H 0.000 -4.717 5.699 -3.164
POG C12 C CH1 0.000 -2.611 5.305 -3.358
POG H12 H H 0.000 -2.758 4.483 -4.072
POG C18 C CH3 0.000 -2.276 6.580 -4.117
POG H183 H H 0.000 -3.070 6.816 -4.776
POG H182 H H 0.000 -2.138 7.373 -3.430
POG H181 H H 0.000 -1.386 6.435 -4.673
POG O6 O O2 0.000 -1.526 4.988 -2.487
POG C13 C CH2 0.000 -0.324 4.787 -3.213
POG H131 H H 0.000 -0.061 5.700 -3.750
POG H132 H H 0.000 -0.457 3.971 -3.927
POG C14 C CH1 0.000 0.790 4.432 -2.236
POG H14 H H 0.000 0.525 3.511 -1.698
POG C17 C CH3 0.000 2.117 4.233 -2.953
POG H173 H H 0.000 2.030 3.431 -3.639
POG H172 H H 0.000 2.372 5.118 -3.474
POG H171 H H 0.000 2.871 4.010 -2.244
POG O7 O O2 0.000 0.927 5.503 -1.303
POG C15 C CH2 0.000 1.932 5.224 -0.340
POG H151 H H 0.000 2.892 5.081 -0.840
POG H152 H H 0.000 1.672 4.319 0.212
POG C5 C CH1 0.000 2.030 6.399 0.625
POG H5 H H 0.000 1.076 6.515 1.158
POG C16 C CH3 0.000 2.363 7.691 -0.104
POG H163 H H 0.000 2.500 8.469 0.601
POG H162 H H 0.000 3.253 7.561 -0.663
POG H161 H H 0.000 1.569 7.942 -0.757
POG O2 O O2 0.000 3.067 6.119 1.565
POG C3 C CH2 0.000 2.808 4.919 2.277
POG H31 H H 0.000 2.743 4.083 1.578
POG H32 H H 0.000 1.866 5.011 2.822
POG C2 C CH1 0.000 3.945 4.673 3.262
POG H2 H H 0.000 4.006 5.515 3.966
POG C1 C CH3 0.000 3.739 3.380 4.037
POG H13 H H 0.000 2.843 3.444 4.597
POG H12A H H 0.000 3.676 2.569 3.359
POG H11 H H 0.000 4.556 3.229 4.694
POG OH O OH1 0.000 5.164 4.582 2.526
POG HOH H H 0.000 5.781 4.007 2.998
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
POG O1 n/a C4 START
POG HO1 O1 . .
POG C4 O1 C6 .
POG H41 C4 . .
POG H42 C4 . .
POG C6 C4 O3 .
POG H6 C6 . .
POG C21 C6 H211 .
POG H213 C21 . .
POG H212 C21 . .
POG H211 C21 . .
POG O3 C6 C7 .
POG C7 O3 C8 .
POG H71 C7 . .
POG H72 C7 . .
POG C8 C7 O4 .
POG H8 C8 . .
POG C20 C8 H201 .
POG H203 C20 . .
POG H202 C20 . .
POG H201 C20 . .
POG O4 C8 C9 .
POG C9 O4 C10 .
POG H91 C9 . .
POG H92 C9 . .
POG C10 C9 O5 .
POG H10 C10 . .
POG C19 C10 H191 .
POG H193 C19 . .
POG H192 C19 . .
POG H191 C19 . .
POG O5 C10 C11 .
POG C11 O5 C12 .
POG H111 C11 . .
POG H112 C11 . .
POG C12 C11 O6 .
POG H12 C12 . .
POG C18 C12 H181 .
POG H183 C18 . .
POG H182 C18 . .
POG H181 C18 . .
POG O6 C12 C13 .
POG C13 O6 C14 .
POG H131 C13 . .
POG H132 C13 . .
POG C14 C13 O7 .
POG H14 C14 . .
POG C17 C14 H171 .
POG H173 C17 . .
POG H172 C17 . .
POG H171 C17 . .
POG O7 C14 C15 .
POG C15 O7 C5 .
POG H151 C15 . .
POG H152 C15 . .
POG C5 C15 O2 .
POG H5 C5 . .
POG C16 C5 H161 .
POG H163 C16 . .
POG H162 C16 . .
POG H161 C16 . .
POG O2 C5 C3 .
POG C3 O2 C2 .
POG H31 C3 . .
POG H32 C3 . .
POG C2 C3 OH .
POG H2 C2 . .
POG C1 C2 H11 .
POG H13 C1 . .
POG H12A C1 . .
POG H11 C1 . .
POG OH C2 HOH .
POG HOH OH . 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
POG OH C2 single 1.432 0.020
POG HOH OH single 0.967 0.020
POG C1 C2 single 1.524 0.020
POG C2 C3 single 1.524 0.020
POG H2 C2 single 1.099 0.020
POG H11 C1 single 1.059 0.020
POG H12A C1 single 1.059 0.020
POG H13 C1 single 1.059 0.020
POG C3 O2 single 1.426 0.020
POG H31 C3 single 1.092 0.020
POG H32 C3 single 1.092 0.020
POG O2 C5 single 1.426 0.020
POG C5 C15 single 1.524 0.020
POG C16 C5 single 1.524 0.020
POG H5 C5 single 1.099 0.020
POG C4 O1 single 1.432 0.020
POG HO1 O1 single 0.967 0.020
POG C6 C4 single 1.524 0.020
POG H41 C4 single 1.092 0.020
POG H42 C4 single 1.092 0.020
POG O3 C6 single 1.426 0.020
POG C21 C6 single 1.524 0.020
POG H6 C6 single 1.099 0.020
POG C7 O3 single 1.426 0.020
POG C8 C7 single 1.524 0.020
POG H71 C7 single 1.092 0.020
POG H72 C7 single 1.092 0.020
POG O4 C8 single 1.426 0.020
POG C20 C8 single 1.524 0.020
POG H8 C8 single 1.099 0.020
POG C9 O4 single 1.426 0.020
POG C10 C9 single 1.524 0.020
POG H91 C9 single 1.092 0.020
POG H92 C9 single 1.092 0.020
POG O5 C10 single 1.426 0.020
POG C19 C10 single 1.524 0.020
POG H10 C10 single 1.099 0.020
POG C11 O5 single 1.426 0.020
POG C12 C11 single 1.524 0.020
POG H111 C11 single 1.092 0.020
POG H112 C11 single 1.092 0.020
POG O6 C12 single 1.426 0.020
POG C18 C12 single 1.524 0.020
POG H12 C12 single 1.099 0.020
POG C13 O6 single 1.426 0.020
POG C14 C13 single 1.524 0.020
POG H131 C13 single 1.092 0.020
POG H132 C13 single 1.092 0.020
POG O7 C14 single 1.426 0.020
POG C17 C14 single 1.524 0.020
POG H14 C14 single 1.099 0.020
POG C15 O7 single 1.426 0.020
POG H151 C15 single 1.092 0.020
POG H152 C15 single 1.092 0.020
POG H161 C16 single 1.059 0.020
POG H162 C16 single 1.059 0.020
POG H163 C16 single 1.059 0.020
POG H171 C17 single 1.059 0.020
POG H172 C17 single 1.059 0.020
POG H173 C17 single 1.059 0.020
POG H181 C18 single 1.059 0.020
POG H182 C18 single 1.059 0.020
POG H183 C18 single 1.059 0.020
POG H191 C19 single 1.059 0.020
POG H192 C19 single 1.059 0.020
POG H193 C19 single 1.059 0.020
POG H201 C20 single 1.059 0.020
POG H202 C20 single 1.059 0.020
POG H203 C20 single 1.059 0.020
POG H211 C21 single 1.059 0.020
POG H212 C21 single 1.059 0.020
POG H213 C21 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
POG HO1 O1 C4 109.470 3.000
POG O1 C4 H41 109.470 3.000
POG O1 C4 H42 109.470 3.000
POG O1 C4 C6 109.470 3.000
POG H41 C4 H42 107.900 3.000
POG H41 C4 C6 109.470 3.000
POG H42 C4 C6 109.470 3.000
POG C4 C6 H6 108.340 3.000
POG C4 C6 C21 111.000 3.000
POG C4 C6 O3 109.470 3.000
POG H6 C6 C21 108.340 3.000
POG H6 C6 O3 109.470 3.000
POG C21 C6 O3 109.470 3.000
POG C6 C21 H213 109.470 3.000
POG C6 C21 H212 109.470 3.000
POG C6 C21 H211 109.470 3.000
POG H213 C21 H212 109.470 3.000
POG H213 C21 H211 109.470 3.000
POG H212 C21 H211 109.470 3.000
POG C6 O3 C7 111.800 3.000
POG O3 C7 H71 109.470 3.000
POG O3 C7 H72 109.470 3.000
POG O3 C7 C8 109.470 3.000
POG H71 C7 H72 107.900 3.000
POG H71 C7 C8 109.470 3.000
POG H72 C7 C8 109.470 3.000
POG C7 C8 H8 108.340 3.000
POG C7 C8 C20 111.000 3.000
POG C7 C8 O4 109.470 3.000
POG H8 C8 C20 108.340 3.000
POG H8 C8 O4 109.470 3.000
POG C20 C8 O4 109.470 3.000
POG C8 C20 H203 109.470 3.000
POG C8 C20 H202 109.470 3.000
POG C8 C20 H201 109.470 3.000
POG H203 C20 H202 109.470 3.000
POG H203 C20 H201 109.470 3.000
POG H202 C20 H201 109.470 3.000
POG C8 O4 C9 111.800 3.000
POG O4 C9 H91 109.470 3.000
POG O4 C9 H92 109.470 3.000
POG O4 C9 C10 109.470 3.000
POG H91 C9 H92 107.900 3.000
POG H91 C9 C10 109.470 3.000
POG H92 C9 C10 109.470 3.000
POG C9 C10 H10 108.340 3.000
POG C9 C10 C19 111.000 3.000
POG C9 C10 O5 109.470 3.000
POG H10 C10 C19 108.340 3.000
POG H10 C10 O5 109.470 3.000
POG C19 C10 O5 109.470 3.000
POG C10 C19 H193 109.470 3.000
POG C10 C19 H192 109.470 3.000
POG C10 C19 H191 109.470 3.000
POG H193 C19 H192 109.470 3.000
POG H193 C19 H191 109.470 3.000
POG H192 C19 H191 109.470 3.000
POG C10 O5 C11 111.800 3.000
POG O5 C11 H111 109.470 3.000
POG O5 C11 H112 109.470 3.000
POG O5 C11 C12 109.470 3.000
POG H111 C11 H112 107.900 3.000
POG H111 C11 C12 109.470 3.000
POG H112 C11 C12 109.470 3.000
POG C11 C12 H12 108.340 3.000
POG C11 C12 C18 111.000 3.000
POG C11 C12 O6 109.470 3.000
POG H12 C12 C18 108.340 3.000
POG H12 C12 O6 109.470 3.000
POG C18 C12 O6 109.470 3.000
POG C12 C18 H183 109.470 3.000
POG C12 C18 H182 109.470 3.000
POG C12 C18 H181 109.470 3.000
POG H183 C18 H182 109.470 3.000
POG H183 C18 H181 109.470 3.000
POG H182 C18 H181 109.470 3.000
POG C12 O6 C13 111.800 3.000
POG O6 C13 H131 109.470 3.000
POG O6 C13 H132 109.470 3.000
POG O6 C13 C14 109.470 3.000
POG H131 C13 H132 107.900 3.000
POG H131 C13 C14 109.470 3.000
POG H132 C13 C14 109.470 3.000
POG C13 C14 H14 108.340 3.000
POG C13 C14 C17 111.000 3.000
POG C13 C14 O7 109.470 3.000
POG H14 C14 C17 108.340 3.000
POG H14 C14 O7 109.470 3.000
POG C17 C14 O7 109.470 3.000
POG C14 C17 H173 109.470 3.000
POG C14 C17 H172 109.470 3.000
POG C14 C17 H171 109.470 3.000
POG H173 C17 H172 109.470 3.000
POG H173 C17 H171 109.470 3.000
POG H172 C17 H171 109.470 3.000
POG C14 O7 C15 111.800 3.000
POG O7 C15 H151 109.470 3.000
POG O7 C15 H152 109.470 3.000
POG O7 C15 C5 109.470 3.000
POG H151 C15 H152 107.900 3.000
POG H151 C15 C5 109.470 3.000
POG H152 C15 C5 109.470 3.000
POG C15 C5 H5 108.340 3.000
POG C15 C5 C16 111.000 3.000
POG C15 C5 O2 109.470 3.000
POG H5 C5 C16 108.340 3.000
POG H5 C5 O2 109.470 3.000
POG C16 C5 O2 109.470 3.000
POG C5 C16 H163 109.470 3.000
POG C5 C16 H162 109.470 3.000
POG C5 C16 H161 109.470 3.000
POG H163 C16 H162 109.470 3.000
POG H163 C16 H161 109.470 3.000
POG H162 C16 H161 109.470 3.000
POG C5 O2 C3 111.800 3.000
POG O2 C3 H31 109.470 3.000
POG O2 C3 H32 109.470 3.000
POG O2 C3 C2 109.470 3.000
POG H31 C3 H32 107.900 3.000
POG H31 C3 C2 109.470 3.000
POG H32 C3 C2 109.470 3.000
POG C3 C2 H2 108.340 3.000
POG C3 C2 C1 111.000 3.000
POG C3 C2 OH 109.470 3.000
POG H2 C2 C1 108.340 3.000
POG H2 C2 OH 109.470 3.000
POG C1 C2 OH 109.470 3.000
POG C2 C1 H13 109.470 3.000
POG C2 C1 H12A 109.470 3.000
POG C2 C1 H11 109.470 3.000
POG H13 C1 H12A 109.470 3.000
POG H13 C1 H11 109.470 3.000
POG H12A C1 H11 109.470 3.000
POG C2 OH HOH 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
POG var_1 HO1 O1 C4 C6 16.722 20.000 1
POG var_2 O1 C4 C6 O3 -59.048 20.000 3
POG var_3 C4 C6 C21 H211 178.685 20.000 3
POG var_4 C4 C6 O3 C7 178.634 20.000 1
POG var_5 C6 O3 C7 C8 -179.137 20.000 1
POG var_6 O3 C7 C8 O4 -59.045 20.000 3
POG var_7 C7 C8 C20 H201 178.649 20.000 3
POG var_8 C7 C8 O4 C9 178.657 20.000 1
POG var_9 C8 O4 C9 C10 -179.172 20.000 1
POG var_10 O4 C9 C10 O5 61.005 20.000 3
POG var_11 C9 C10 C19 H191 178.686 20.000 3
POG var_12 C9 C10 O5 C11 178.613 20.000 1
POG var_13 C10 O5 C11 C12 -179.156 20.000 1
POG var_14 O5 C11 C12 O6 -59.004 20.000 3
POG var_15 C11 C12 C18 H181 178.670 20.000 3
POG var_16 C11 C12 O6 C13 178.652 20.000 1
POG var_17 C12 O6 C13 C14 -179.170 20.000 1
POG var_18 O6 C13 C14 O7 -59.069 20.000 3
POG var_19 C13 C14 C17 H171 178.692 20.000 3
POG var_20 C13 C14 O7 C15 178.652 20.000 1
POG var_21 C14 O7 C15 C5 -179.948 20.000 1
POG var_22 O7 C15 C5 O2 -178.498 20.000 3
POG var_23 C15 C5 C16 H161 64.472 20.000 3
POG var_24 C15 C5 O2 C3 -58.719 20.000 1
POG var_25 C5 O2 C3 C2 -179.993 20.000 1
POG var_26 O2 C3 C2 OH -58.991 20.000 3
POG var_27 C3 C2 C1 H11 178.669 20.000 3
POG var_28 C3 C2 OH HOH -151.074 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
POG chir_01 C2 OH C1 C3 positiv
POG chir_02 C5 O2 C15 C16 positiv
POG chir_03 C6 C4 O3 C21 positiv
POG chir_04 C8 C7 O4 C20 positiv
POG chir_05 C10 C9 O5 C19 positiv
POG chir_06 C12 C11 O6 C18 positiv
POG chir_07 C14 C13 O7 C17 positiv
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