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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
PIF PIF '"(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,' non-polymer 88 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIF
#
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
PIF O43 O OP -0.666 0.000 0.000 0.000
PIF P4 P P 0.000 -0.028 1.431 0.490
PIF O41 O OP -0.666 1.245 2.133 0.070
PIF O42 O OP -0.666 -0.139 1.446 1.998
PIF O4 O O2 0.000 -1.295 2.191 -0.149
PIF C4 C CH1 0.000 -2.635 1.712 -0.023
PIF H4 H H 0.000 -2.638 0.779 0.557
PIF C3 C CH1 0.000 -3.214 1.447 -1.415
PIF H3 H H 0.000 -3.212 2.380 -1.996
PIF O3 O OH1 0.000 -2.418 0.468 -2.084
PIF HO3 H H 0.000 -2.784 0.301 -2.963
PIF C2 C CH1 0.000 -4.650 0.933 -1.281
PIF H2 H H 0.000 -5.066 0.743 -2.280
PIF O2 O OH1 0.000 -4.652 -0.280 -0.525
PIF HO2 H H 0.000 -4.113 -0.942 -0.979
PIF C5 C CH1 0.000 -3.488 2.761 0.693
PIF H5 H H 0.000 -3.486 3.694 0.113
PIF O5 O OH1 0.000 -2.947 3.007 1.992
PIF HO5 H H 0.000 -3.486 3.669 2.445
PIF C6 C CH1 0.000 -4.923 2.246 0.827
PIF H6 H H 0.000 -4.926 1.314 1.408
PIF O6 O OH1 0.000 -5.719 3.226 1.496
PIF HO6 H H 0.000 -5.353 3.392 2.375
PIF C1 C CH1 0.000 -5.502 1.982 -0.565
PIF H1 H H 0.000 -5.500 2.915 -1.146
PIF O1 O O2 0.000 -6.842 1.502 -0.440
PIF P1 P P 0.000 -8.109 2.262 -1.078
PIF O11 O OP -0.500 -8.137 3.665 -0.598
PIF O12 O OP -0.500 -8.001 2.248 -2.557
PIF O13 O O2 0.000 -9.464 1.516 -0.632
PIF C7 C CH2 0.000 -10.766 2.011 -0.951
PIF H7 H H 0.000 -10.877 2.070 -2.035
PIF H7A H H 0.000 -10.893 3.005 -0.518
PIF C8 C CH1 0.000 -11.824 1.065 -0.379
PIF H8 H H 0.000 -11.660 0.970 0.704
PIF O14 O O2 -0.500 -11.755 -0.297 -0.992
PIF C18 C C 0.000 -12.086 -1.303 -0.325
PIF C19 C CH2 0.000 -12.014 -2.675 -0.946
PIF H19 H H 0.000 -10.986 -2.884 -1.247
PIF H19A H H 0.000 -12.664 -2.712 -1.823
PIF C20 C CH2 0.000 -12.471 -3.720 0.074
PIF H20 H H 0.000 -13.499 -3.509 0.375
PIF H20A H H 0.000 -11.821 -3.681 0.950
PIF C21 C CH2 0.000 -12.397 -5.113 -0.556
PIF H21 H H 0.000 -11.369 -5.321 -0.857
PIF H21A H H 0.000 -13.047 -5.150 -1.433
PIF C22 C CH2 0.000 -12.854 -6.158 0.464
PIF H22 H H 0.000 -13.882 -5.947 0.765
PIF H22A H H 0.000 -12.204 -6.118 1.341
PIF C23 C CH2 0.000 -12.780 -7.551 -0.166
PIF H23 H H 0.000 -11.752 -7.760 -0.467
PIF H23A H H 0.000 -13.430 -7.588 -1.043
PIF C24 C CH2 0.000 -13.237 -8.596 0.854
PIF H24 H H 0.000 -14.265 -8.385 1.156
PIF H24A H H 0.000 -12.586 -8.557 1.730
PIF C25 C CH3 0.000 -13.164 -9.989 0.225
PIF H25B H H 0.000 -12.167 -10.196 -0.069
PIF H25A H H 0.000 -13.480 -10.715 0.929
PIF H25 H H 0.000 -13.795 -10.029 -0.627
PIF O17 O O -0.500 -12.476 -1.171 0.856
PIF C9 C CH2 0.000 -13.216 1.657 -0.611
PIF H9 H H 0.000 -13.383 1.707 -1.689
PIF H9A H H 0.000 -13.223 2.667 -0.195
PIF O15 O O2 -0.500 -14.300 0.846 0.027
PIF C10 C C 0.000 -15.494 1.203 -0.075
PIF O16 O O -0.500 -15.785 2.241 -0.712
PIF C11 C CH2 0.000 -16.583 0.385 0.569
PIF H11 H H 0.000 -16.413 0.337 1.646
PIF H11A H H 0.000 -16.572 -0.625 0.154
PIF C12 C CH2 0.000 -17.940 1.035 0.295
PIF H12 H H 0.000 -18.108 1.085 -0.783
PIF H12A H H 0.000 -17.949 2.046 0.710
PIF C13 C CH2 0.000 -19.046 0.205 0.947
PIF H13 H H 0.000 -18.876 0.156 2.025
PIF H13A H H 0.000 -19.035 -0.805 0.532
PIF C14 C CH2 0.000 -20.403 0.855 0.673
PIF H14 H H 0.000 -20.571 0.904 -0.405
PIF H14A H H 0.000 -20.412 1.866 1.088
PIF C15 C CH2 0.000 -21.509 0.025 1.327
PIF H15 H H 0.000 -21.339 -0.024 2.404
PIF H15A H H 0.000 -21.498 -0.985 0.912
PIF C16 C CH2 0.000 -22.866 0.675 1.053
PIF H16 H H 0.000 -23.035 0.724 -0.025
PIF H16A H H 0.000 -22.875 1.685 1.468
PIF C17 C CH3 0.000 -23.971 -0.156 1.707
PIF H17B H H 0.000 -23.964 -1.138 1.305
PIF H17A H H 0.000 -23.810 -0.205 2.753
PIF H17 H H 0.000 -24.914 0.292 1.518
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
PIF O43 n/a P4 START
PIF P4 O43 O4 .
PIF O41 P4 . .
PIF O42 P4 . .
PIF O4 P4 C4 .
PIF C4 O4 C5 .
PIF H4 C4 . .
PIF C3 C4 C2 .
PIF H3 C3 . .
PIF O3 C3 HO3 .
PIF HO3 O3 . .
PIF C2 C3 O2 .
PIF H2 C2 . .
PIF O2 C2 HO2 .
PIF HO2 O2 . .
PIF C5 C4 C6 .
PIF H5 C5 . .
PIF O5 C5 HO5 .
PIF HO5 O5 . .
PIF C6 C5 C1 .
PIF H6 C6 . .
PIF O6 C6 HO6 .
PIF HO6 O6 . .
PIF C1 C6 O1 .
PIF H1 C1 . .
PIF O1 C1 P1 .
PIF P1 O1 O13 .
PIF O11 P1 . .
PIF O12 P1 . .
PIF O13 P1 C7 .
PIF C7 O13 C8 .
PIF H7 C7 . .
PIF H7A C7 . .
PIF C8 C7 C9 .
PIF H8 C8 . .
PIF O14 C8 C18 .
PIF C18 O14 O17 .
PIF C19 C18 C20 .
PIF H19 C19 . .
PIF H19A C19 . .
PIF C20 C19 C21 .
PIF H20 C20 . .
PIF H20A C20 . .
PIF C21 C20 C22 .
PIF H21 C21 . .
PIF H21A C21 . .
PIF C22 C21 C23 .
PIF H22 C22 . .
PIF H22A C22 . .
PIF C23 C22 C24 .
PIF H23 C23 . .
PIF H23A C23 . .
PIF C24 C23 C25 .
PIF H24 C24 . .
PIF H24A C24 . .
PIF C25 C24 H25 .
PIF H25B C25 . .
PIF H25A C25 . .
PIF H25 C25 . .
PIF O17 C18 . .
PIF C9 C8 O15 .
PIF H9 C9 . .
PIF H9A C9 . .
PIF O15 C9 C10 .
PIF C10 O15 C11 .
PIF O16 C10 . .
PIF C11 C10 C12 .
PIF H11 C11 . .
PIF H11A C11 . .
PIF C12 C11 C13 .
PIF H12 C12 . .
PIF H12A C12 . .
PIF C13 C12 C14 .
PIF H13 C13 . .
PIF H13A C13 . .
PIF C14 C13 C15 .
PIF H14 C14 . .
PIF H14A C14 . .
PIF C15 C14 C16 .
PIF H15 C15 . .
PIF H15A C15 . .
PIF C16 C15 C17 .
PIF H16 C16 . .
PIF H16A C16 . .
PIF C17 C16 H17 .
PIF H17B C17 . .
PIF H17A C17 . .
PIF H17 C17 . END
PIF C1 C2 . 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
PIF C1 C6 single 1.524 0.020
PIF C1 C2 single 1.524 0.020
PIF O1 C1 single 1.426 0.020
PIF H1 C1 single 1.099 0.020
PIF P1 O1 single 1.610 0.020
PIF O13 P1 single 1.610 0.020
PIF O11 P1 deloc 1.510 0.020
PIF O12 P1 deloc 1.510 0.020
PIF O2 C2 single 1.432 0.020
PIF C2 C3 single 1.524 0.020
PIF H2 C2 single 1.099 0.020
PIF HO2 O2 single 0.967 0.020
PIF C3 C4 single 1.524 0.020
PIF O3 C3 single 1.432 0.020
PIF H3 C3 single 1.099 0.020
PIF HO3 O3 single 0.967 0.020
PIF C4 O4 single 1.426 0.020
PIF C5 C4 single 1.524 0.020
PIF H4 C4 single 1.099 0.020
PIF O4 P4 single 1.610 0.020
PIF P4 O43 deloc 1.510 0.020
PIF O41 P4 deloc 1.510 0.020
PIF O42 P4 deloc 1.510 0.020
PIF O5 C5 single 1.432 0.020
PIF C6 C5 single 1.524 0.020
PIF H5 C5 single 1.099 0.020
PIF HO5 O5 single 0.967 0.020
PIF O6 C6 single 1.432 0.020
PIF H6 C6 single 1.099 0.020
PIF HO6 O6 single 0.967 0.020
PIF C7 O13 single 1.426 0.020
PIF C8 C7 single 1.524 0.020
PIF H7 C7 single 1.092 0.020
PIF H7A C7 single 1.092 0.020
PIF O14 C8 single 1.426 0.020
PIF C9 C8 single 1.524 0.020
PIF H8 C8 single 1.099 0.020
PIF O15 C9 single 1.426 0.020
PIF H9 C9 single 1.092 0.020
PIF H9A C9 single 1.092 0.020
PIF O16 C10 deloc 1.220 0.020
PIF C10 O15 deloc 1.454 0.020
PIF C11 C10 single 1.510 0.020
PIF C12 C11 single 1.524 0.020
PIF H11 C11 single 1.092 0.020
PIF H11A C11 single 1.092 0.020
PIF C13 C12 single 1.524 0.020
PIF H12 C12 single 1.092 0.020
PIF H12A C12 single 1.092 0.020
PIF C14 C13 single 1.524 0.020
PIF H13 C13 single 1.092 0.020
PIF H13A C13 single 1.092 0.020
PIF C15 C14 single 1.524 0.020
PIF H14 C14 single 1.092 0.020
PIF H14A C14 single 1.092 0.020
PIF C18 O14 deloc 1.454 0.020
PIF C16 C15 single 1.524 0.020
PIF H15 C15 single 1.092 0.020
PIF H15A C15 single 1.092 0.020
PIF C17 C16 single 1.513 0.020
PIF H16 C16 single 1.092 0.020
PIF H16A C16 single 1.092 0.020
PIF H17 C17 single 1.059 0.020
PIF H17A C17 single 1.059 0.020
PIF H17B C17 single 1.059 0.020
PIF O17 C18 deloc 1.220 0.020
PIF C19 C18 single 1.510 0.020
PIF C20 C19 single 1.524 0.020
PIF H19 C19 single 1.092 0.020
PIF H19A C19 single 1.092 0.020
PIF C21 C20 single 1.524 0.020
PIF H20 C20 single 1.092 0.020
PIF H20A C20 single 1.092 0.020
PIF C22 C21 single 1.524 0.020
PIF H21 C21 single 1.092 0.020
PIF H21A C21 single 1.092 0.020
PIF C23 C22 single 1.524 0.020
PIF H22 C22 single 1.092 0.020
PIF H22A C22 single 1.092 0.020
PIF C24 C23 single 1.524 0.020
PIF H23 C23 single 1.092 0.020
PIF H23A C23 single 1.092 0.020
PIF C25 C24 single 1.513 0.020
PIF H24 C24 single 1.092 0.020
PIF H24A C24 single 1.092 0.020
PIF H25 C25 single 1.059 0.020
PIF H25A C25 single 1.059 0.020
PIF H25B C25 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
PIF O43 P4 O41 119.900 3.000
PIF O43 P4 O42 119.900 3.000
PIF O43 P4 O4 108.200 3.000
PIF O41 P4 O42 119.900 3.000
PIF O41 P4 O4 108.200 3.000
PIF O42 P4 O4 108.200 3.000
PIF P4 O4 C4 120.500 3.000
PIF O4 C4 H4 109.470 3.000
PIF O4 C4 C3 109.470 3.000
PIF O4 C4 C5 109.470 3.000
PIF H4 C4 C3 108.340 3.000
PIF H4 C4 C5 108.340 3.000
PIF C3 C4 C5 111.000 3.000
PIF C4 C3 H3 108.340 3.000
PIF C4 C3 O3 109.470 3.000
PIF C4 C3 C2 111.000 3.000
PIF H3 C3 O3 109.470 3.000
PIF H3 C3 C2 108.340 3.000
PIF O3 C3 C2 109.470 3.000
PIF C3 O3 HO3 109.470 3.000
PIF C3 C2 H2 108.340 3.000
PIF C3 C2 O2 109.470 3.000
PIF C3 C2 C1 111.000 3.000
PIF H2 C2 O2 109.470 3.000
PIF H2 C2 C1 108.340 3.000
PIF O2 C2 C1 109.470 3.000
PIF C2 O2 HO2 109.470 3.000
PIF C4 C5 H5 108.340 3.000
PIF C4 C5 O5 109.470 3.000
PIF C4 C5 C6 111.000 3.000
PIF H5 C5 O5 109.470 3.000
PIF H5 C5 C6 108.340 3.000
PIF O5 C5 C6 109.470 3.000
PIF C5 O5 HO5 109.470 3.000
PIF C5 C6 H6 108.340 3.000
PIF C5 C6 O6 109.470 3.000
PIF C5 C6 C1 111.000 3.000
PIF H6 C6 O6 109.470 3.000
PIF H6 C6 C1 108.340 3.000
PIF O6 C6 C1 109.470 3.000
PIF C6 O6 HO6 109.470 3.000
PIF C6 C1 H1 108.340 3.000
PIF C6 C1 O1 109.470 3.000
PIF C6 C1 C2 111.000 3.000
PIF H1 C1 O1 109.470 3.000
PIF H1 C1 C2 108.340 3.000
PIF O1 C1 C2 109.470 3.000
PIF C1 O1 P1 120.500 3.000
PIF O1 P1 O11 108.200 3.000
PIF O1 P1 O12 108.200 3.000
PIF O1 P1 O13 102.600 3.000
PIF O11 P1 O12 119.900 3.000
PIF O11 P1 O13 108.200 3.000
PIF O12 P1 O13 108.200 3.000
PIF P1 O13 C7 120.500 3.000
PIF O13 C7 H7 109.470 3.000
PIF O13 C7 H7A 109.470 3.000
PIF O13 C7 C8 109.470 3.000
PIF H7 C7 H7A 107.900 3.000
PIF H7 C7 C8 109.470 3.000
PIF H7A C7 C8 109.470 3.000
PIF C7 C8 H8 108.340 3.000
PIF C7 C8 O14 109.470 3.000
PIF C7 C8 C9 109.470 3.000
PIF H8 C8 O14 109.470 3.000
PIF H8 C8 C9 108.340 3.000
PIF O14 C8 C9 109.470 3.000
PIF C8 O14 C18 111.800 3.000
PIF O14 C18 C19 120.000 3.000
PIF O14 C18 O17 119.000 3.000
PIF C19 C18 O17 120.500 3.000
PIF C18 C19 H19 109.470 3.000
PIF C18 C19 H19A 109.470 3.000
PIF C18 C19 C20 109.470 3.000
PIF H19 C19 H19A 107.900 3.000
PIF H19 C19 C20 109.470 3.000
PIF H19A C19 C20 109.470 3.000
PIF C19 C20 H20 109.470 3.000
PIF C19 C20 H20A 109.470 3.000
PIF C19 C20 C21 111.000 3.000
PIF H20 C20 H20A 107.900 3.000
PIF H20 C20 C21 109.470 3.000
PIF H20A C20 C21 109.470 3.000
PIF C20 C21 H21 109.470 3.000
PIF C20 C21 H21A 109.470 3.000
PIF C20 C21 C22 111.000 3.000
PIF H21 C21 H21A 107.900 3.000
PIF H21 C21 C22 109.470 3.000
PIF H21A C21 C22 109.470 3.000
PIF C21 C22 H22 109.470 3.000
PIF C21 C22 H22A 109.470 3.000
PIF C21 C22 C23 111.000 3.000
PIF H22 C22 H22A 107.900 3.000
PIF H22 C22 C23 109.470 3.000
PIF H22A C22 C23 109.470 3.000
PIF C22 C23 H23 109.470 3.000
PIF C22 C23 H23A 109.470 3.000
PIF C22 C23 C24 111.000 3.000
PIF H23 C23 H23A 107.900 3.000
PIF H23 C23 C24 109.470 3.000
PIF H23A C23 C24 109.470 3.000
PIF C23 C24 H24 109.470 3.000
PIF C23 C24 H24A 109.470 3.000
PIF C23 C24 C25 111.000 3.000
PIF H24 C24 H24A 107.900 3.000
PIF H24 C24 C25 109.470 3.000
PIF H24A C24 C25 109.470 3.000
PIF C24 C25 H25B 109.470 3.000
PIF C24 C25 H25A 109.470 3.000
PIF C24 C25 H25 109.470 3.000
PIF H25B C25 H25A 109.470 3.000
PIF H25B C25 H25 109.470 3.000
PIF H25A C25 H25 109.470 3.000
PIF C8 C9 H9 109.470 3.000
PIF C8 C9 H9A 109.470 3.000
PIF C8 C9 O15 109.470 3.000
PIF H9 C9 H9A 107.900 3.000
PIF H9 C9 O15 109.470 3.000
PIF H9A C9 O15 109.470 3.000
PIF C9 O15 C10 120.000 3.000
PIF O15 C10 O16 119.000 3.000
PIF O15 C10 C11 120.000 3.000
PIF O16 C10 C11 120.500 3.000
PIF C10 C11 H11 109.470 3.000
PIF C10 C11 H11A 109.470 3.000
PIF C10 C11 C12 109.470 3.000
PIF H11 C11 H11A 107.900 3.000
PIF H11 C11 C12 109.470 3.000
PIF H11A C11 C12 109.470 3.000
PIF C11 C12 H12 109.470 3.000
PIF C11 C12 H12A 109.470 3.000
PIF C11 C12 C13 111.000 3.000
PIF H12 C12 H12A 107.900 3.000
PIF H12 C12 C13 109.470 3.000
PIF H12A C12 C13 109.470 3.000
PIF C12 C13 H13 109.470 3.000
PIF C12 C13 H13A 109.470 3.000
PIF C12 C13 C14 111.000 3.000
PIF H13 C13 H13A 107.900 3.000
PIF H13 C13 C14 109.470 3.000
PIF H13A C13 C14 109.470 3.000
PIF C13 C14 H14 109.470 3.000
PIF C13 C14 H14A 109.470 3.000
PIF C13 C14 C15 111.000 3.000
PIF H14 C14 H14A 107.900 3.000
PIF H14 C14 C15 109.470 3.000
PIF H14A C14 C15 109.470 3.000
PIF C14 C15 H15 109.470 3.000
PIF C14 C15 H15A 109.470 3.000
PIF C14 C15 C16 111.000 3.000
PIF H15 C15 H15A 107.900 3.000
PIF H15 C15 C16 109.470 3.000
PIF H15A C15 C16 109.470 3.000
PIF C15 C16 H16 109.470 3.000
PIF C15 C16 H16A 109.470 3.000
PIF C15 C16 C17 111.000 3.000
PIF H16 C16 H16A 107.900 3.000
PIF H16 C16 C17 109.470 3.000
PIF H16A C16 C17 109.470 3.000
PIF C16 C17 H17B 109.470 3.000
PIF C16 C17 H17A 109.470 3.000
PIF C16 C17 H17 109.470 3.000
PIF H17B C17 H17A 109.470 3.000
PIF H17B C17 H17 109.470 3.000
PIF H17A C17 H17 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
PIF var_1 O43 P4 O4 C4 54.987 20.000 1
PIF var_2 P4 O4 C4 C5 119.974 20.000 1
PIF var_3 O4 C4 C3 C2 180.000 20.000 3
PIF var_4 C4 C3 O3 HO3 -179.970 20.000 1
PIF var_5 C4 C3 C2 O2 -60.000 20.000 3
PIF var_6 C3 C2 O2 HO2 -59.972 20.000 1
PIF var_7 O4 C4 C5 C6 180.000 20.000 3
PIF var_8 C4 C5 O5 HO5 -179.981 20.000 1
PIF var_9 C4 C5 C6 C1 -60.000 20.000 3
PIF var_10 C5 C6 O6 HO6 -60.046 20.000 1
PIF var_11 C5 C6 C1 O1 180.000 20.000 3
PIF var_12 C6 C1 C2 C3 -60.000 20.000 3
PIF var_13 C6 C1 O1 P1 119.991 20.000 1
PIF var_14 C1 O1 P1 O13 -175.014 20.000 1
PIF var_15 O1 P1 O13 C7 174.979 20.000 1
PIF var_16 P1 O13 C7 C8 -179.996 20.000 1
PIF var_17 O13 C7 C8 C9 174.989 20.000 3
PIF var_18 C7 C8 O14 C18 149.410 20.000 1
PIF var_19 C8 O14 C18 O17 0.027 20.000 1
PIF var_20 O14 C18 C19 C20 -179.981 20.000 3
PIF var_21 C18 C19 C20 C21 -179.987 20.000 3
PIF var_22 C19 C20 C21 C22 180.000 20.000 3
PIF var_23 C20 C21 C22 C23 -179.990 20.000 3
PIF var_24 C21 C22 C23 C24 180.000 20.000 3
PIF var_25 C22 C23 C24 C25 179.954 20.000 3
PIF var_26 C23 C24 C25 H25 -59.988 20.000 3
PIF var_27 C7 C8 C9 O15 -175.025 20.000 3
PIF var_28 C8 C9 O15 C10 -179.989 20.000 1
PIF var_29 C9 O15 C10 C11 -179.945 20.000 1
PIF var_30 O15 C10 C11 C12 -179.985 20.000 3
PIF var_31 C10 C11 C12 C13 179.961 20.000 3
PIF var_32 C11 C12 C13 C14 180.000 20.000 3
PIF var_33 C12 C13 C14 C15 -179.967 20.000 3
PIF var_34 C13 C14 C15 C16 180.000 20.000 3
PIF var_35 C14 C15 C16 C17 179.986 20.000 3
PIF var_36 C15 C16 C17 H17 -179.994 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
PIF chir_01 C1 O1 C2 C6 positiv
PIF chir_02 C2 C1 O2 C3 positiv
PIF chir_03 C3 C2 O3 C4 positiv
PIF chir_04 C4 C3 O4 C5 negativ
PIF chir_05 C5 C4 O5 C6 positiv
PIF chir_06 C6 C1 C5 O6 negativ
PIF chir_07 C8 C7 C9 O14 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
PIF plan-1 C10 0.020
PIF plan-1 C11 0.020
PIF plan-1 O15 0.020
PIF plan-1 O16 0.020
PIF plan-2 C18 0.020
PIF plan-2 O14 0.020
PIF plan-2 O17 0.020
PIF plan-2 C19 0.020
# ------------------------------------------------------
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