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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
23R 23R '(1S,2S,3R,5Z,7E,14beta,17alpha,23R)-' non-polymer 79 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23R
#
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
23R O26 O OH1 0.000 0.000 0.000 0.000
23R HO26 H H 0.000 0.158 0.509 0.807
23R C26 C CT 0.000 0.223 0.833 -1.139
23R C28 C CH3 0.000 -0.027 0.030 -2.416
23R H28B H H 0.000 0.635 -0.797 -2.450
23R H28A H H 0.000 -1.027 -0.319 -2.426
23R H28 H H 0.000 0.139 0.648 -3.261
23R C27 C CH3 0.000 1.668 1.337 -1.128
23R H27B H H 0.000 2.331 0.512 -1.160
23R H27A H H 0.000 1.834 1.956 -1.971
23R H27 H H 0.000 1.842 1.894 -0.243
23R C25 C CH2 0.000 -0.733 2.027 -1.092
23R H25 H H 0.000 -0.562 2.664 -1.962
23R H25A H H 0.000 -0.554 2.601 -0.181
23R C23 C CH1 0.000 -2.178 1.524 -1.103
23R H23 H H 0.000 -2.341 0.819 -1.931
23R C22 C CH2 0.000 -3.174 2.706 -1.183
23R H22A H H 0.000 -3.582 2.830 -2.188
23R H22 H H 0.000 -2.722 3.645 -0.857
23R C24 C CH2 0.000 -2.550 0.877 0.255
23R H24 H H 0.000 -2.100 1.400 1.101
23R H24A H H 0.000 -2.281 -0.181 0.298
23R O20 O O2 0.000 -3.986 1.013 0.311
23R C20 C CT 0.000 -4.305 2.313 -0.213
23R C21 C CH3 0.000 -4.389 3.330 0.927
23R H21B H H 0.000 -3.448 3.401 1.408
23R H21A H H 0.000 -4.658 4.278 0.537
23R H21 H H 0.000 -5.120 3.017 1.627
23R C17 C CH1 0.000 -5.638 2.259 -0.961
23R H17 H H 0.000 -5.848 3.223 -1.445
23R C13 C CT 0.000 -6.764 1.886 -0.010
23R C18 C CH3 0.000 -6.215 0.932 1.052
23R H18B H H 0.000 -5.717 0.125 0.580
23R H18A H H 0.000 -5.534 1.450 1.676
23R H18 H H 0.000 -7.014 0.557 1.639
23R C12 C CH2 0.000 -7.530 2.998 0.667
23R H12 H H 0.000 -8.079 3.587 -0.072
23R H12A H H 0.000 -6.848 3.651 1.217
23R C11 C CH2 0.000 -8.522 2.349 1.646
23R H11 H H 0.000 -9.085 3.144 2.140
23R H11A H H 0.000 -7.952 1.791 2.392
23R C9 C CH2 0.000 -9.489 1.406 0.932
23R H9A H H 0.000 -10.193 2.001 0.347
23R H9 H H 0.000 -10.035 0.829 1.681
23R C16 C CH2 0.000 -5.606 1.126 -2.008
23R H16 H H 0.000 -4.673 0.562 -1.944
23R H16A H H 0.000 -5.720 1.524 -3.018
23R C15 C CH2 0.000 -6.804 0.190 -1.679
23R H15 H H 0.000 -6.520 -0.648 -1.039
23R H15A H H 0.000 -7.300 -0.189 -2.574
23R C14 C CH1 0.000 -7.757 1.115 -0.918
23R H14 H H 0.000 -8.270 1.801 -1.607
23R C8 C C 0.000 -8.734 0.459 0.011
23R C7 C C1 0.000 -8.924 -0.860 0.031
23R H7 H H 0.000 -8.368 -1.495 -0.639
23R C6 C C1 0.000 -9.888 -1.447 0.965
23R H6 H H 0.000 -10.443 -0.812 1.635
23R C5 C C 0.000 -10.082 -2.781 0.985
23R C4 C CH2 0.000 -11.069 -3.427 1.936
23R H4 H H 0.000 -11.952 -3.762 1.387
23R H4A H H 0.000 -11.370 -2.711 2.704
23R C3 C CH1 0.000 -10.388 -4.630 2.596
23R H3 H H 0.000 -9.525 -4.285 3.183
23R O3 O OH1 0.000 -11.318 -5.287 3.460
23R HO3 H H 0.000 -11.619 -4.668 4.139
23R C10 C C 0.000 -9.339 -3.685 0.082
23R C19 C C2 0.000 -9.152 -3.389 -1.204
23R H19A H H 0.000 -9.545 -2.470 -1.613
23R H19 H H 0.000 -8.607 -4.066 -1.845
23R C1 C CH1 0.000 -8.800 -4.966 0.688
23R H1 H H 0.000 -8.492 -5.654 -0.112
23R O1 O OH1 0.000 -7.681 -4.668 1.525
23R HO1 H H 0.000 -6.982 -4.262 0.995
23R C2 C CH1 0.000 -9.913 -5.609 1.522
23R H2 H H 0.000 -10.755 -5.871 0.867
23R C29 C CH3 0.000 -9.377 -6.877 2.191
23R H29B H H 0.000 -9.046 -7.557 1.449
23R H29A H H 0.000 -8.567 -6.627 2.826
23R H29 H H 0.000 -10.146 -7.327 2.764
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
23R O26 n/a C26 START
23R HO26 O26 . .
23R C26 O26 C25 .
23R C28 C26 H28 .
23R H28B C28 . .
23R H28A C28 . .
23R H28 C28 . .
23R C27 C26 H27 .
23R H27B C27 . .
23R H27A C27 . .
23R H27 C27 . .
23R C25 C26 C23 .
23R H25 C25 . .
23R H25A C25 . .
23R C23 C25 C24 .
23R H23 C23 . .
23R C22 C23 H22 .
23R H22A C22 . .
23R H22 C22 . .
23R C24 C23 O20 .
23R H24 C24 . .
23R H24A C24 . .
23R O20 C24 C20 .
23R C20 O20 C17 .
23R C21 C20 H21 .
23R H21B C21 . .
23R H21A C21 . .
23R H21 C21 . .
23R C17 C20 C16 .
23R H17 C17 . .
23R C13 C17 C12 .
23R C18 C13 H18 .
23R H18B C18 . .
23R H18A C18 . .
23R H18 C18 . .
23R C12 C13 C11 .
23R H12 C12 . .
23R H12A C12 . .
23R C11 C12 C9 .
23R H11 C11 . .
23R H11A C11 . .
23R C9 C11 H9 .
23R H9A C9 . .
23R H9 C9 . .
23R C16 C17 C15 .
23R H16 C16 . .
23R H16A C16 . .
23R C15 C16 C14 .
23R H15 C15 . .
23R H15A C15 . .
23R C14 C15 C8 .
23R H14 C14 . .
23R C8 C14 C7 .
23R C7 C8 C6 .
23R H7 C7 . .
23R C6 C7 C5 .
23R H6 C6 . .
23R C5 C6 C10 .
23R C4 C5 C3 .
23R H4 C4 . .
23R H4A C4 . .
23R C3 C4 O3 .
23R H3 C3 . .
23R O3 C3 HO3 .
23R HO3 O3 . .
23R C10 C5 C1 .
23R C19 C10 H19 .
23R H19A C19 . .
23R H19 C19 . .
23R C1 C10 C2 .
23R H1 C1 . .
23R O1 C1 HO1 .
23R HO1 O1 . .
23R C2 C1 C29 .
23R H2 C2 . .
23R C29 C2 H29 .
23R H29B C29 . .
23R H29A C29 . .
23R H29 C29 . END
23R C3 C2 . ADD
23R C8 C9 . ADD
23R C14 C13 . ADD
23R C20 C22 . 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
23R O3 C3 single 1.432 0.020
23R C3 C2 single 1.524 0.020
23R C3 C4 single 1.524 0.020
23R C29 C2 single 1.524 0.020
23R C2 C1 single 1.524 0.020
23R O1 C1 single 1.432 0.020
23R C1 C10 single 1.500 0.020
23R C19 C10 double 1.320 0.020
23R C10 C5 single 1.460 0.020
23R C4 C5 single 1.510 0.020
23R C5 C6 double 1.340 0.020
23R C6 C7 single 1.460 0.020
23R C7 C8 double 1.340 0.020
23R C8 C9 single 1.510 0.020
23R C8 C14 single 1.500 0.020
23R C9 C11 single 1.524 0.020
23R C11 C12 single 1.524 0.020
23R C12 C13 single 1.524 0.020
23R C14 C13 single 1.524 0.020
23R C14 C15 single 1.524 0.020
23R C18 C13 single 1.524 0.020
23R C13 C17 single 1.524 0.020
23R C15 C16 single 1.524 0.020
23R C16 C17 single 1.524 0.020
23R C17 C20 single 1.524 0.020
23R C20 C22 single 1.524 0.020
23R C21 C20 single 1.524 0.020
23R C20 O20 single 1.426 0.020
23R C22 C23 single 1.524 0.020
23R O20 C24 single 1.426 0.020
23R C24 C23 single 1.524 0.020
23R C23 C25 single 1.524 0.020
23R C25 C26 single 1.524 0.020
23R C28 C26 single 1.524 0.020
23R C27 C26 single 1.524 0.020
23R C26 O26 single 1.432 0.020
23R HO3 O3 single 0.967 0.020
23R H3 C3 single 1.099 0.020
23R H2 C2 single 1.099 0.020
23R H29 C29 single 1.059 0.020
23R H29A C29 single 1.059 0.020
23R H29B C29 single 1.059 0.020
23R H1 C1 single 1.099 0.020
23R HO1 O1 single 0.967 0.020
23R H19 C19 single 1.077 0.020
23R H19A C19 single 1.077 0.020
23R H4 C4 single 1.092 0.020
23R H4A C4 single 1.092 0.020
23R H6 C6 single 1.077 0.020
23R H7 C7 single 1.077 0.020
23R H9 C9 single 1.092 0.020
23R H9A C9 single 1.092 0.020
23R H11 C11 single 1.092 0.020
23R H11A C11 single 1.092 0.020
23R H12 C12 single 1.092 0.020
23R H12A C12 single 1.092 0.020
23R H14 C14 single 1.099 0.020
23R H18 C18 single 1.059 0.020
23R H18A C18 single 1.059 0.020
23R H18B C18 single 1.059 0.020
23R H15 C15 single 1.092 0.020
23R H15A C15 single 1.092 0.020
23R H16 C16 single 1.092 0.020
23R H16A C16 single 1.092 0.020
23R H17 C17 single 1.099 0.020
23R H22 C22 single 1.092 0.020
23R H22A C22 single 1.092 0.020
23R H21 C21 single 1.059 0.020
23R H21A C21 single 1.059 0.020
23R H21B C21 single 1.059 0.020
23R H24 C24 single 1.092 0.020
23R H24A C24 single 1.092 0.020
23R H23 C23 single 1.099 0.020
23R H25 C25 single 1.092 0.020
23R H25A C25 single 1.092 0.020
23R H28 C28 single 1.059 0.020
23R H28A C28 single 1.059 0.020
23R H28B C28 single 1.059 0.020
23R H27 C27 single 1.059 0.020
23R H27A C27 single 1.059 0.020
23R H27B C27 single 1.059 0.020
23R HO26 O26 single 0.967 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
23R HO26 O26 C26 109.470 3.000
23R O26 C26 C28 109.470 3.000
23R O26 C26 C27 109.470 3.000
23R O26 C26 C25 109.470 3.000
23R C28 C26 C27 111.000 3.000
23R C28 C26 C25 111.000 3.000
23R C27 C26 C25 111.000 3.000
23R C26 C28 H28B 109.470 3.000
23R C26 C28 H28A 109.470 3.000
23R C26 C28 H28 109.470 3.000
23R H28B C28 H28A 109.470 3.000
23R H28B C28 H28 109.470 3.000
23R H28A C28 H28 109.470 3.000
23R C26 C27 H27B 109.470 3.000
23R C26 C27 H27A 109.470 3.000
23R C26 C27 H27 109.470 3.000
23R H27B C27 H27A 109.470 3.000
23R H27B C27 H27 109.470 3.000
23R H27A C27 H27 109.470 3.000
23R C26 C25 H25 109.470 3.000
23R C26 C25 H25A 109.470 3.000
23R C26 C25 C23 111.000 3.000
23R H25 C25 H25A 107.900 3.000
23R H25 C25 C23 109.470 3.000
23R H25A C25 C23 109.470 3.000
23R C25 C23 H23 108.340 3.000
23R C25 C23 C22 109.470 3.000
23R C25 C23 C24 109.470 3.000
23R H23 C23 C22 108.340 3.000
23R H23 C23 C24 108.340 3.000
23R C22 C23 C24 109.470 3.000
23R C23 C22 H22A 109.470 3.000
23R C23 C22 H22 109.470 3.000
23R C23 C22 C20 111.000 3.000
23R H22A C22 H22 107.900 3.000
23R H22A C22 C20 109.470 3.000
23R H22 C22 C20 109.470 3.000
23R C23 C24 H24 109.470 3.000
23R C23 C24 H24A 109.470 3.000
23R C23 C24 O20 109.470 3.000
23R H24 C24 H24A 107.900 3.000
23R H24 C24 O20 109.470 3.000
23R H24A C24 O20 109.470 3.000
23R C24 O20 C20 111.800 3.000
23R O20 C20 C21 109.470 3.000
23R O20 C20 C17 109.470 3.000
23R O20 C20 C22 109.470 3.000
23R C21 C20 C17 111.000 3.000
23R C21 C20 C22 111.000 3.000
23R C17 C20 C22 111.000 3.000
23R C20 C21 H21B 109.470 3.000
23R C20 C21 H21A 109.470 3.000
23R C20 C21 H21 109.470 3.000
23R H21B C21 H21A 109.470 3.000
23R H21B C21 H21 109.470 3.000
23R H21A C21 H21 109.470 3.000
23R C20 C17 H17 108.340 3.000
23R C20 C17 C13 109.500 3.000
23R C20 C17 C16 111.000 3.000
23R H17 C17 C13 108.340 3.000
23R H17 C17 C16 108.340 3.000
23R C13 C17 C16 111.000 3.000
23R C17 C13 C18 111.000 3.000
23R C17 C13 C12 111.000 3.000
23R C17 C13 C14 111.000 3.000
23R C18 C13 C12 111.000 3.000
23R C18 C13 C14 111.000 3.000
23R C12 C13 C14 111.000 3.000
23R C13 C18 H18B 109.470 3.000
23R C13 C18 H18A 109.470 3.000
23R C13 C18 H18 109.470 3.000
23R H18B C18 H18A 109.470 3.000
23R H18B C18 H18 109.470 3.000
23R H18A C18 H18 109.470 3.000
23R C13 C12 H12 109.470 3.000
23R C13 C12 H12A 109.470 3.000
23R C13 C12 C11 111.000 3.000
23R H12 C12 H12A 107.900 3.000
23R H12 C12 C11 109.470 3.000
23R H12A C12 C11 109.470 3.000
23R C12 C11 H11 109.470 3.000
23R C12 C11 H11A 109.470 3.000
23R C12 C11 C9 111.000 3.000
23R H11 C11 H11A 107.900 3.000
23R H11 C11 C9 109.470 3.000
23R H11A C11 C9 109.470 3.000
23R C11 C9 H9A 109.470 3.000
23R C11 C9 H9 109.470 3.000
23R C11 C9 C8 109.470 3.000
23R H9A C9 H9 107.900 3.000
23R H9A C9 C8 109.470 3.000
23R H9 C9 C8 109.470 3.000
23R C17 C16 H16 109.470 3.000
23R C17 C16 H16A 109.470 3.000
23R C17 C16 C15 111.000 3.000
23R H16 C16 H16A 107.900 3.000
23R H16 C16 C15 109.470 3.000
23R H16A C16 C15 109.470 3.000
23R C16 C15 H15 109.470 3.000
23R C16 C15 H15A 109.470 3.000
23R C16 C15 C14 111.000 3.000
23R H15 C15 H15A 107.900 3.000
23R H15 C15 C14 109.470 3.000
23R H15A C15 C14 109.470 3.000
23R C15 C14 H14 108.340 3.000
23R C15 C14 C8 109.470 3.000
23R C15 C14 C13 111.000 3.000
23R H14 C14 C8 108.810 3.000
23R H14 C14 C13 108.340 3.000
23R C8 C14 C13 109.470 3.000
23R C14 C8 C7 120.000 3.000
23R C14 C8 C9 120.000 3.000
23R C7 C8 C9 120.000 3.000
23R C8 C7 H7 120.000 3.000
23R C8 C7 C6 120.000 3.000
23R H7 C7 C6 120.000 3.000
23R C7 C6 H6 120.000 3.000
23R C7 C6 C5 120.000 3.000
23R H6 C6 C5 120.000 3.000
23R C6 C5 C4 120.000 3.000
23R C6 C5 C10 120.000 3.000
23R C4 C5 C10 120.000 3.000
23R C5 C4 H4 109.470 3.000
23R C5 C4 H4A 109.470 3.000
23R C5 C4 C3 109.470 3.000
23R H4 C4 H4A 107.900 3.000
23R H4 C4 C3 109.470 3.000
23R H4A C4 C3 109.470 3.000
23R C4 C3 H3 108.340 3.000
23R C4 C3 O3 109.470 3.000
23R C4 C3 C2 111.000 3.000
23R H3 C3 O3 109.470 3.000
23R H3 C3 C2 108.340 3.000
23R O3 C3 C2 109.470 3.000
23R C3 O3 HO3 109.470 3.000
23R C5 C10 C19 120.000 3.000
23R C5 C10 C1 120.000 3.000
23R C19 C10 C1 120.000 3.000
23R C10 C19 H19A 120.000 3.000
23R C10 C19 H19 120.000 3.000
23R H19A C19 H19 120.000 3.000
23R C10 C1 H1 108.810 3.000
23R C10 C1 O1 109.470 3.000
23R C10 C1 C2 109.470 3.000
23R H1 C1 O1 109.470 3.000
23R H1 C1 C2 108.340 3.000
23R O1 C1 C2 109.470 3.000
23R C1 O1 HO1 109.470 3.000
23R C1 C2 H2 108.340 3.000
23R C1 C2 C29 111.000 3.000
23R C1 C2 C3 111.000 3.000
23R H2 C2 C29 108.340 3.000
23R H2 C2 C3 108.340 3.000
23R C29 C2 C3 111.000 3.000
23R C2 C29 H29B 109.470 3.000
23R C2 C29 H29A 109.470 3.000
23R C2 C29 H29 109.470 3.000
23R H29B C29 H29A 109.470 3.000
23R H29B C29 H29 109.470 3.000
23R H29A C29 H29 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
23R var_1 HO26 O26 C26 C25 -59.992 20.000 1
23R var_2 O26 C26 C28 H28 179.998 20.000 1
23R var_3 O26 C26 C27 H27 -59.975 20.000 1
23R var_4 O26 C26 C25 C23 -59.989 20.000 1
23R var_5 C26 C25 C23 C24 72.238 20.000 3
23R var_6 C25 C23 C22 C20 -150.000 20.000 3
23R var_7 C25 C23 C24 O20 150.000 20.000 3
23R var_8 C23 C24 O20 C20 -30.000 20.000 1
23R var_9 C24 O20 C20 C17 150.000 20.000 1
23R var_10 O20 C20 C22 C23 0.000 20.000 1
23R var_11 O20 C20 C21 H21 -58.009 20.000 1
23R var_12 O20 C20 C17 C16 -52.642 20.000 1
23R var_13 C20 C17 C13 C12 90.000 20.000 1
23R var_14 C17 C13 C18 H18 -172.088 20.000 1
23R var_15 C17 C13 C12 C11 180.000 20.000 1
23R var_16 C13 C12 C11 C9 -60.000 20.000 3
23R var_17 C12 C11 C9 C8 60.000 20.000 3
23R var_18 C20 C17 C16 C15 120.000 20.000 3
23R var_19 C17 C16 C15 C14 30.000 20.000 3
23R var_20 C16 C15 C14 C8 -150.000 20.000 3
23R var_21 C15 C14 C13 C17 60.000 20.000 1
23R var_22 C15 C14 C8 C7 0.000 20.000 3
23R var_23 C14 C8 C9 C11 -60.000 20.000 3
23R CONST_1 C14 C8 C7 C6 179.739 0.000 0
23R var_24 C8 C7 C6 C5 179.941 20.000 1
23R CONST_2 C7 C6 C5 C10 0.045 0.000 0
23R var_25 C6 C5 C4 C3 -120.000 20.000 3
23R var_26 C5 C4 C3 O3 180.000 20.000 3
23R var_27 C4 C3 C2 C1 60.000 20.000 3
23R var_28 C4 C3 O3 HO3 -59.638 20.000 1
23R var_29 C6 C5 C10 C1 150.000 20.000 1
23R CONST_3 C5 C10 C19 H19 -179.927 0.000 0
23R var_30 C5 C10 C1 C2 60.000 20.000 3
23R var_31 C10 C1 O1 HO1 -61.070 20.000 1
23R var_32 C10 C1 C2 C29 180.000 20.000 3
23R var_33 C1 C2 C29 H29 -179.629 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
23R chir_01 C3 O3 C2 C4 negativ
23R chir_02 C2 C3 C29 C1 positiv
23R chir_03 C1 C2 O1 C10 positiv
23R chir_04 C14 C8 C13 C15 negativ
23R chir_05 C13 C12 C14 C18 positiv
23R chir_06 C17 C13 C16 C20 positiv
23R chir_07 C20 C17 C22 C21 negativ
23R chir_08 C23 C22 C24 C25 positiv
23R chir_09 C26 C25 C28 C27 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
23R plan-1 C10 0.020
23R plan-1 C1 0.020
23R plan-1 C19 0.020
23R plan-1 C5 0.020
23R plan-1 H19 0.020
23R plan-1 H19A 0.020
23R plan-2 C5 0.020
23R plan-2 C10 0.020
23R plan-2 C4 0.020
23R plan-2 C6 0.020
23R plan-2 C7 0.020
23R plan-2 H6 0.020
23R plan-2 H7 0.020
23R plan-3 C7 0.020
23R plan-3 C6 0.020
23R plan-3 C8 0.020
23R plan-3 H7 0.020
23R plan-3 C9 0.020
23R plan-3 C14 0.020
23R plan-3 H6 0.020
# ------------------------------------------------------
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