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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
IP9 IP9 '"(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-' non-polymer 94 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP9
#
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
IP9 O22 O O -0.500 0.000 0.000 0.000
IP9 C11 C C 0.000 -0.592 0.735 0.821
IP9 C13 C CH2 0.000 0.199 1.642 1.728
IP9 H23 H H 0.000 -0.007 1.384 2.769
IP9 H24 H H 0.000 -0.090 2.679 1.548
IP9 C15 C CH2 0.000 1.692 1.470 1.445
IP9 H27 H H 0.000 1.897 1.728 0.403
IP9 H28 H H 0.000 1.980 0.432 1.625
IP9 C17 C CH2 0.000 2.495 2.391 2.367
IP9 H31 H H 0.000 2.290 2.132 3.407
IP9 H32 H H 0.000 2.206 3.428 2.186
IP9 C19 C CH2 0.000 3.989 2.219 2.082
IP9 H35 H H 0.000 4.193 2.477 1.040
IP9 H36 H H 0.000 4.276 1.181 2.261
IP9 C21 C CH2 0.000 4.792 3.138 3.004
IP9 H39 H H 0.000 4.586 2.879 4.044
IP9 H40 H H 0.000 4.503 4.176 2.824
IP9 C23 C CH2 0.000 6.285 2.967 2.720
IP9 H43 H H 0.000 6.489 3.225 1.678
IP9 H44 H H 0.000 6.573 1.929 2.899
IP9 C25 C CH3 0.000 7.089 3.887 3.641
IP9 H50 H H 0.000 6.893 3.639 4.653
IP9 H49 H H 0.000 8.125 3.770 3.446
IP9 H48 H H 0.000 6.812 4.896 3.468
IP9 O20 O O2 -0.500 -1.842 0.719 0.888
IP9 C9 C CH2 0.000 -2.630 -0.179 -0.012
IP9 H18 H H 0.000 -2.311 -1.206 0.178
IP9 H19 H H 0.000 -2.394 0.090 -1.043
IP9 C8 C CH1 0.000 -4.138 -0.063 0.216
IP9 H20 H H 0.000 -4.350 -0.277 1.272
IP9 O19 O O2 -0.500 -4.579 1.334 -0.084
IP9 C10 C C 0.000 -4.569 2.203 0.816
IP9 C12 C CH2 0.000 -5.015 3.610 0.511
IP9 H21 H H 0.000 -6.051 3.596 0.169
IP9 H22 H H 0.000 -4.380 4.030 -0.271
IP9 C14 C CH2 0.000 -4.904 4.465 1.775
IP9 H25 H H 0.000 -3.867 4.477 2.117
IP9 H26 H H 0.000 -5.539 4.043 2.557
IP9 C16 C CH2 0.000 -5.357 5.893 1.465
IP9 H29 H H 0.000 -6.394 5.880 1.123
IP9 H30 H H 0.000 -4.722 6.314 0.682
IP9 C18 C CH2 0.000 -5.246 6.749 2.729
IP9 H33 H H 0.000 -4.209 6.761 3.070
IP9 H34 H H 0.000 -5.880 6.326 3.510
IP9 C20 C CH2 0.000 -5.699 8.177 2.419
IP9 H37 H H 0.000 -6.736 8.163 2.077
IP9 H38 H H 0.000 -5.065 8.598 1.637
IP9 C22 C CH2 0.000 -5.589 9.033 3.683
IP9 H41 H H 0.000 -4.551 9.044 4.025
IP9 H42 H H 0.000 -6.223 8.610 4.465
IP9 C24 C CH3 0.000 -6.041 10.461 3.373
IP9 H47 H H 0.000 -5.426 10.874 2.614
IP9 H46 H H 0.000 -7.048 10.452 3.040
IP9 H45 H H 0.000 -5.967 11.057 4.247
IP9 O21 O O -0.500 -4.188 1.904 1.969
IP9 C7 C CH2 0.000 -4.866 -1.096 -0.647
IP9 H16 H H 0.000 -4.468 -2.091 -0.435
IP9 H17 H H 0.000 -4.712 -0.862 -1.702
IP9 O3P O O2 0.000 -6.263 -1.066 -0.349
IP9 P1 P P 0.000 -7.334 -2.025 -1.074
IP9 O1P O OP -0.500 -7.232 -1.859 -2.544
IP9 O2P O OP -0.500 -7.056 -3.436 -0.714
IP9 O1 O O2 0.000 -8.820 -1.631 -0.591
IP9 C1 C CH1 0.000 -9.998 -2.229 -1.134
IP9 H1 H H 0.000 -9.716 -2.967 -1.898
IP9 C6 C CH1 0.000 -10.777 -2.926 -0.016
IP9 H6 H H 0.000 -11.059 -2.188 0.749
IP9 O6 O OH1 0.000 -9.959 -3.937 0.577
IP9 HO6 H H 0.000 -9.161 -3.531 0.944
IP9 C5 C CH1 0.000 -12.039 -3.567 -0.596
IP9 H5 H H 0.000 -11.758 -4.305 -1.360
IP9 O5 O O2 0.000 -12.766 -4.216 0.449
IP9 P5 P P 0.000 -13.088 -5.794 0.443
IP9 OPH O OP -0.666 -13.761 -6.177 1.743
IP9 OPG O OP -0.666 -11.799 -6.572 0.293
IP9 OPF O OP -0.666 -14.008 -6.117 -0.714
IP9 C4 C CH1 0.000 -12.915 -2.485 -1.230
IP9 H4 H H 0.000 -13.197 -1.747 -0.466
IP9 O4 O O2 0.000 -14.094 -3.084 -1.772
IP9 P4 P P 0.000 -15.578 -2.689 -1.290
IP9 O9P O OP -0.666 -15.774 -1.196 -1.430
IP9 O8P O OP -0.666 -15.761 -3.089 0.158
IP9 O7P O OP -0.666 -16.595 -3.413 -2.145
IP9 C3 C CH1 0.000 -12.136 -1.789 -2.348
IP9 H3 H H 0.000 -11.854 -2.527 -3.112
IP9 C2 C CH1 0.000 -10.874 -1.147 -1.768
IP9 H2 H H 0.000 -10.315 -0.647 -2.572
IP9 O2 O OH1 0.000 -11.241 -0.188 -0.774
IP9 HO2 H H 0.000 -10.443 0.216 -0.408
IP9 O3 O O2 0.000 -12.954 -0.779 -2.941
IP9 P3 P P 0.000 -13.363 -0.782 -4.498
IP9 O4P O OP -0.666 -12.112 -0.849 -5.347
IP9 O5P O OP -0.666 -14.234 -1.985 -4.789
IP9 O6P O OP -0.666 -14.125 0.484 -4.823
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
IP9 O22 n/a C11 START
IP9 C11 O22 O20 .
IP9 C13 C11 C15 .
IP9 H23 C13 . .
IP9 H24 C13 . .
IP9 C15 C13 C17 .
IP9 H27 C15 . .
IP9 H28 C15 . .
IP9 C17 C15 C19 .
IP9 H31 C17 . .
IP9 H32 C17 . .
IP9 C19 C17 C21 .
IP9 H35 C19 . .
IP9 H36 C19 . .
IP9 C21 C19 C23 .
IP9 H39 C21 . .
IP9 H40 C21 . .
IP9 C23 C21 C25 .
IP9 H43 C23 . .
IP9 H44 C23 . .
IP9 C25 C23 H48 .
IP9 H50 C25 . .
IP9 H49 C25 . .
IP9 H48 C25 . .
IP9 O20 C11 C9 .
IP9 C9 O20 C8 .
IP9 H18 C9 . .
IP9 H19 C9 . .
IP9 C8 C9 C7 .
IP9 H20 C8 . .
IP9 O19 C8 C10 .
IP9 C10 O19 O21 .
IP9 C12 C10 C14 .
IP9 H21 C12 . .
IP9 H22 C12 . .
IP9 C14 C12 C16 .
IP9 H25 C14 . .
IP9 H26 C14 . .
IP9 C16 C14 C18 .
IP9 H29 C16 . .
IP9 H30 C16 . .
IP9 C18 C16 C20 .
IP9 H33 C18 . .
IP9 H34 C18 . .
IP9 C20 C18 C22 .
IP9 H37 C20 . .
IP9 H38 C20 . .
IP9 C22 C20 C24 .
IP9 H41 C22 . .
IP9 H42 C22 . .
IP9 C24 C22 H45 .
IP9 H47 C24 . .
IP9 H46 C24 . .
IP9 H45 C24 . .
IP9 O21 C10 . .
IP9 C7 C8 O3P .
IP9 H16 C7 . .
IP9 H17 C7 . .
IP9 O3P C7 P1 .
IP9 P1 O3P O1 .
IP9 O1P P1 . .
IP9 O2P P1 . .
IP9 O1 P1 C1 .
IP9 C1 O1 C6 .
IP9 H1 C1 . .
IP9 C6 C1 C5 .
IP9 H6 C6 . .
IP9 O6 C6 HO6 .
IP9 HO6 O6 . .
IP9 C5 C6 C4 .
IP9 H5 C5 . .
IP9 O5 C5 P5 .
IP9 P5 O5 OPF .
IP9 OPH P5 . .
IP9 OPG P5 . .
IP9 OPF P5 . .
IP9 C4 C5 C3 .
IP9 H4 C4 . .
IP9 O4 C4 P4 .
IP9 P4 O4 O7P .
IP9 O9P P4 . .
IP9 O8P P4 . .
IP9 O7P P4 . .
IP9 C3 C4 O3 .
IP9 H3 C3 . .
IP9 C2 C3 O2 .
IP9 H2 C2 . .
IP9 O2 C2 HO2 .
IP9 HO2 O2 . .
IP9 O3 C3 P3 .
IP9 P3 O3 O6P .
IP9 O4P P3 . .
IP9 O5P P3 . .
IP9 O6P P3 . END
IP9 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
IP9 C1 O1 single 1.426 0.020
IP9 C1 C2 single 1.524 0.020
IP9 C6 C1 single 1.524 0.020
IP9 H1 C1 single 1.099 0.020
IP9 O1 P1 single 1.610 0.020
IP9 O2 C2 single 1.432 0.020
IP9 C2 C3 single 1.524 0.020
IP9 H2 C2 single 1.099 0.020
IP9 HO2 O2 single 0.967 0.020
IP9 O3 C3 single 1.426 0.020
IP9 C3 C4 single 1.524 0.020
IP9 H3 C3 single 1.099 0.020
IP9 P3 O3 single 1.610 0.020
IP9 O4 C4 single 1.426 0.020
IP9 C4 C5 single 1.524 0.020
IP9 H4 C4 single 1.099 0.020
IP9 P4 O4 single 1.610 0.020
IP9 O5 C5 single 1.426 0.020
IP9 C5 C6 single 1.524 0.020
IP9 H5 C5 single 1.099 0.020
IP9 P5 O5 single 1.610 0.020
IP9 O6 C6 single 1.432 0.020
IP9 H6 C6 single 1.099 0.020
IP9 HO6 O6 single 0.967 0.020
IP9 O1P P1 deloc 1.510 0.020
IP9 O2P P1 deloc 1.510 0.020
IP9 P1 O3P single 1.610 0.020
IP9 O3P C7 single 1.426 0.020
IP9 O4P P3 deloc 1.510 0.020
IP9 O5P P3 deloc 1.510 0.020
IP9 O6P P3 deloc 1.510 0.020
IP9 O7P P4 deloc 1.510 0.020
IP9 O8P P4 deloc 1.510 0.020
IP9 O9P P4 deloc 1.510 0.020
IP9 OPF P5 deloc 1.510 0.020
IP9 OPG P5 deloc 1.510 0.020
IP9 OPH P5 deloc 1.510 0.020
IP9 C7 C8 single 1.524 0.020
IP9 H16 C7 single 1.092 0.020
IP9 H17 C7 single 1.092 0.020
IP9 C8 C9 single 1.524 0.020
IP9 O19 C8 single 1.426 0.020
IP9 C9 O20 single 1.426 0.020
IP9 H18 C9 single 1.092 0.020
IP9 H19 C9 single 1.092 0.020
IP9 C10 O19 deloc 1.454 0.020
IP9 O20 C11 deloc 1.454 0.020
IP9 O21 C10 deloc 1.220 0.020
IP9 C12 C10 single 1.510 0.020
IP9 C13 C11 single 1.510 0.020
IP9 C11 O22 deloc 1.220 0.020
IP9 H20 C8 single 1.099 0.020
IP9 C14 C12 single 1.524 0.020
IP9 H21 C12 single 1.092 0.020
IP9 H22 C12 single 1.092 0.020
IP9 C15 C13 single 1.524 0.020
IP9 H23 C13 single 1.092 0.020
IP9 H24 C13 single 1.092 0.020
IP9 H25 C14 single 1.092 0.020
IP9 H26 C14 single 1.092 0.020
IP9 C16 C14 single 1.524 0.020
IP9 H27 C15 single 1.092 0.020
IP9 H28 C15 single 1.092 0.020
IP9 C17 C15 single 1.524 0.020
IP9 H29 C16 single 1.092 0.020
IP9 C18 C16 single 1.524 0.020
IP9 H30 C16 single 1.092 0.020
IP9 H31 C17 single 1.092 0.020
IP9 H32 C17 single 1.092 0.020
IP9 C19 C17 single 1.524 0.020
IP9 C20 C18 single 1.524 0.020
IP9 H33 C18 single 1.092 0.020
IP9 H34 C18 single 1.092 0.020
IP9 H35 C19 single 1.092 0.020
IP9 C21 C19 single 1.524 0.020
IP9 H36 C19 single 1.092 0.020
IP9 C22 C20 single 1.524 0.020
IP9 H37 C20 single 1.092 0.020
IP9 H38 C20 single 1.092 0.020
IP9 H39 C21 single 1.092 0.020
IP9 H40 C21 single 1.092 0.020
IP9 C23 C21 single 1.524 0.020
IP9 H41 C22 single 1.092 0.020
IP9 H42 C22 single 1.092 0.020
IP9 C24 C22 single 1.513 0.020
IP9 C25 C23 single 1.513 0.020
IP9 H43 C23 single 1.092 0.020
IP9 H44 C23 single 1.092 0.020
IP9 H45 C24 single 1.059 0.020
IP9 H46 C24 single 1.059 0.020
IP9 H47 C24 single 1.059 0.020
IP9 H48 C25 single 1.059 0.020
IP9 H49 C25 single 1.059 0.020
IP9 H50 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
IP9 O22 C11 C13 120.500 3.000
IP9 O22 C11 O20 119.000 3.000
IP9 C13 C11 O20 120.000 3.000
IP9 C11 C13 H23 109.470 3.000
IP9 C11 C13 H24 109.470 3.000
IP9 C11 C13 C15 109.470 3.000
IP9 H23 C13 H24 107.900 3.000
IP9 H23 C13 C15 109.470 3.000
IP9 H24 C13 C15 109.470 3.000
IP9 C13 C15 H27 109.470 3.000
IP9 C13 C15 H28 109.470 3.000
IP9 C13 C15 C17 111.000 3.000
IP9 H27 C15 H28 107.900 3.000
IP9 H27 C15 C17 109.470 3.000
IP9 H28 C15 C17 109.470 3.000
IP9 C15 C17 H31 109.470 3.000
IP9 C15 C17 H32 109.470 3.000
IP9 C15 C17 C19 111.000 3.000
IP9 H31 C17 H32 107.900 3.000
IP9 H31 C17 C19 109.470 3.000
IP9 H32 C17 C19 109.470 3.000
IP9 C17 C19 H35 109.470 3.000
IP9 C17 C19 H36 109.470 3.000
IP9 C17 C19 C21 111.000 3.000
IP9 H35 C19 H36 107.900 3.000
IP9 H35 C19 C21 109.470 3.000
IP9 H36 C19 C21 109.470 3.000
IP9 C19 C21 H39 109.470 3.000
IP9 C19 C21 H40 109.470 3.000
IP9 C19 C21 C23 111.000 3.000
IP9 H39 C21 H40 107.900 3.000
IP9 H39 C21 C23 109.470 3.000
IP9 H40 C21 C23 109.470 3.000
IP9 C21 C23 H43 109.470 3.000
IP9 C21 C23 H44 109.470 3.000
IP9 C21 C23 C25 111.000 3.000
IP9 H43 C23 H44 107.900 3.000
IP9 H43 C23 C25 109.470 3.000
IP9 H44 C23 C25 109.470 3.000
IP9 C23 C25 H50 109.470 3.000
IP9 C23 C25 H49 109.470 3.000
IP9 C23 C25 H48 109.470 3.000
IP9 H50 C25 H49 109.470 3.000
IP9 H50 C25 H48 109.470 3.000
IP9 H49 C25 H48 109.470 3.000
IP9 C11 O20 C9 120.000 3.000
IP9 O20 C9 H18 109.470 3.000
IP9 O20 C9 H19 109.470 3.000
IP9 O20 C9 C8 109.470 3.000
IP9 H18 C9 H19 107.900 3.000
IP9 H18 C9 C8 109.470 3.000
IP9 H19 C9 C8 109.470 3.000
IP9 C9 C8 H20 108.340 3.000
IP9 C9 C8 O19 109.470 3.000
IP9 C9 C8 C7 109.470 3.000
IP9 H20 C8 O19 109.470 3.000
IP9 H20 C8 C7 108.340 3.000
IP9 O19 C8 C7 109.470 3.000
IP9 C8 O19 C10 111.800 3.000
IP9 O19 C10 C12 120.000 3.000
IP9 O19 C10 O21 119.000 3.000
IP9 C12 C10 O21 120.500 3.000
IP9 C10 C12 H21 109.470 3.000
IP9 C10 C12 H22 109.470 3.000
IP9 C10 C12 C14 109.470 3.000
IP9 H21 C12 H22 107.900 3.000
IP9 H21 C12 C14 109.470 3.000
IP9 H22 C12 C14 109.470 3.000
IP9 C12 C14 H25 109.470 3.000
IP9 C12 C14 H26 109.470 3.000
IP9 C12 C14 C16 111.000 3.000
IP9 H25 C14 H26 107.900 3.000
IP9 H25 C14 C16 109.470 3.000
IP9 H26 C14 C16 109.470 3.000
IP9 C14 C16 H29 109.470 3.000
IP9 C14 C16 H30 109.470 3.000
IP9 C14 C16 C18 111.000 3.000
IP9 H29 C16 H30 107.900 3.000
IP9 H29 C16 C18 109.470 3.000
IP9 H30 C16 C18 109.470 3.000
IP9 C16 C18 H33 109.470 3.000
IP9 C16 C18 H34 109.470 3.000
IP9 C16 C18 C20 111.000 3.000
IP9 H33 C18 H34 107.900 3.000
IP9 H33 C18 C20 109.470 3.000
IP9 H34 C18 C20 109.470 3.000
IP9 C18 C20 H37 109.470 3.000
IP9 C18 C20 H38 109.470 3.000
IP9 C18 C20 C22 111.000 3.000
IP9 H37 C20 H38 107.900 3.000
IP9 H37 C20 C22 109.470 3.000
IP9 H38 C20 C22 109.470 3.000
IP9 C20 C22 H41 109.470 3.000
IP9 C20 C22 H42 109.470 3.000
IP9 C20 C22 C24 111.000 3.000
IP9 H41 C22 H42 107.900 3.000
IP9 H41 C22 C24 109.470 3.000
IP9 H42 C22 C24 109.470 3.000
IP9 C22 C24 H47 109.470 3.000
IP9 C22 C24 H46 109.470 3.000
IP9 C22 C24 H45 109.470 3.000
IP9 H47 C24 H46 109.470 3.000
IP9 H47 C24 H45 109.470 3.000
IP9 H46 C24 H45 109.470 3.000
IP9 C8 C7 H16 109.470 3.000
IP9 C8 C7 H17 109.470 3.000
IP9 C8 C7 O3P 109.470 3.000
IP9 H16 C7 H17 107.900 3.000
IP9 H16 C7 O3P 109.470 3.000
IP9 H17 C7 O3P 109.470 3.000
IP9 C7 O3P P1 120.500 3.000
IP9 O3P P1 O1P 108.200 3.000
IP9 O3P P1 O2P 108.200 3.000
IP9 O3P P1 O1 102.600 3.000
IP9 O1P P1 O2P 119.900 3.000
IP9 O1P P1 O1 108.200 3.000
IP9 O2P P1 O1 108.200 3.000
IP9 P1 O1 C1 120.500 3.000
IP9 O1 C1 H1 109.470 3.000
IP9 O1 C1 C6 109.470 3.000
IP9 O1 C1 C2 109.470 3.000
IP9 H1 C1 C6 108.340 3.000
IP9 H1 C1 C2 108.340 3.000
IP9 C6 C1 C2 111.000 3.000
IP9 C1 C6 H6 108.340 3.000
IP9 C1 C6 O6 109.470 3.000
IP9 C1 C6 C5 111.000 3.000
IP9 H6 C6 O6 109.470 3.000
IP9 H6 C6 C5 108.340 3.000
IP9 O6 C6 C5 109.470 3.000
IP9 C6 O6 HO6 109.470 3.000
IP9 C6 C5 H5 108.340 3.000
IP9 C6 C5 O5 109.470 3.000
IP9 C6 C5 C4 111.000 3.000
IP9 H5 C5 O5 109.470 3.000
IP9 H5 C5 C4 108.340 3.000
IP9 O5 C5 C4 109.470 3.000
IP9 C5 O5 P5 120.500 3.000
IP9 O5 P5 OPH 108.200 3.000
IP9 O5 P5 OPG 108.200 3.000
IP9 O5 P5 OPF 108.200 3.000
IP9 OPH P5 OPG 119.900 3.000
IP9 OPH P5 OPF 119.900 3.000
IP9 OPG P5 OPF 119.900 3.000
IP9 C5 C4 H4 108.340 3.000
IP9 C5 C4 O4 109.470 3.000
IP9 C5 C4 C3 111.000 3.000
IP9 H4 C4 O4 109.470 3.000
IP9 H4 C4 C3 108.340 3.000
IP9 O4 C4 C3 109.470 3.000
IP9 C4 O4 P4 120.500 3.000
IP9 O4 P4 O9P 108.200 3.000
IP9 O4 P4 O8P 108.200 3.000
IP9 O4 P4 O7P 108.200 3.000
IP9 O9P P4 O8P 119.900 3.000
IP9 O9P P4 O7P 119.900 3.000
IP9 O8P P4 O7P 119.900 3.000
IP9 C4 C3 H3 108.340 3.000
IP9 C4 C3 C2 111.000 3.000
IP9 C4 C3 O3 109.470 3.000
IP9 H3 C3 C2 108.340 3.000
IP9 H3 C3 O3 109.470 3.000
IP9 C2 C3 O3 109.470 3.000
IP9 C3 C2 H2 108.340 3.000
IP9 C3 C2 O2 109.470 3.000
IP9 C3 C2 C1 111.000 3.000
IP9 H2 C2 O2 109.470 3.000
IP9 H2 C2 C1 108.340 3.000
IP9 O2 C2 C1 109.470 3.000
IP9 C2 O2 HO2 109.470 3.000
IP9 C3 O3 P3 120.500 3.000
IP9 O3 P3 O4P 108.200 3.000
IP9 O3 P3 O5P 108.200 3.000
IP9 O3 P3 O6P 108.200 3.000
IP9 O4P P3 O5P 119.900 3.000
IP9 O4P P3 O6P 119.900 3.000
IP9 O5P P3 O6P 119.900 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
IP9 var_1 O22 C11 C13 C15 -0.012 20.000 3
IP9 var_2 C11 C13 C15 C17 -180.000 20.000 3
IP9 var_3 C13 C15 C17 C19 -179.971 20.000 3
IP9 var_4 C15 C17 C19 C21 -179.973 20.000 3
IP9 var_5 C17 C19 C21 C23 179.998 20.000 3
IP9 var_6 C19 C21 C23 C25 179.971 20.000 3
IP9 var_7 C21 C23 C25 H48 -60.019 20.000 3
IP9 var_8 O22 C11 O20 C9 -0.001 20.000 1
IP9 var_9 C11 O20 C9 C8 179.986 20.000 1
IP9 var_10 O20 C9 C8 C7 -174.960 20.000 3
IP9 var_11 C9 C8 O19 C10 -88.922 20.000 1
IP9 var_12 C8 O19 C10 O21 0.030 20.000 1
IP9 var_13 O19 C10 C12 C14 -179.957 20.000 3
IP9 var_14 C10 C12 C14 C16 -179.993 20.000 3
IP9 var_15 C12 C14 C16 C18 180.000 20.000 3
IP9 var_16 C14 C16 C18 C20 -179.982 20.000 3
IP9 var_17 C16 C18 C20 C22 180.000 20.000 3
IP9 var_18 C18 C20 C22 C24 179.982 20.000 3
IP9 var_19 C20 C22 C24 H45 179.958 20.000 3
IP9 var_20 C9 C8 C7 O3P 175.011 20.000 3
IP9 var_21 C8 C7 O3P P1 179.960 20.000 1
IP9 var_22 C7 O3P P1 O1 -175.011 20.000 1
IP9 var_23 O3P P1 O1 C1 174.988 20.000 1
IP9 var_24 P1 O1 C1 C6 119.999 20.000 1
IP9 var_25 O1 C1 C2 C3 180.000 20.000 3
IP9 var_26 O1 C1 C6 C5 180.000 20.000 3
IP9 var_27 C1 C6 O6 HO6 59.962 20.000 1
IP9 var_28 C1 C6 C5 C4 -60.000 20.000 3
IP9 var_29 C6 C5 O5 P5 -119.996 20.000 1
IP9 var_30 C5 O5 P5 OPF -65.009 20.000 1
IP9 var_31 C6 C5 C4 C3 60.000 20.000 3
IP9 var_32 C5 C4 O4 P4 119.997 20.000 1
IP9 var_33 C4 O4 P4 O7P 175.014 20.000 1
IP9 var_34 C5 C4 C3 O3 180.000 20.000 3
IP9 var_35 C4 C3 C2 O2 -60.000 20.000 3
IP9 var_36 C3 C2 O2 HO2 179.935 20.000 1
IP9 var_37 C4 C3 O3 P3 -119.981 20.000 1
IP9 var_38 C3 O3 P3 O6P -175.005 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
IP9 chir_01 C1 O1 C2 C6 positiv
IP9 chir_02 C2 C1 O2 C3 positiv
IP9 chir_03 C3 C2 O3 C4 positiv
IP9 chir_04 C4 C3 O4 C5 negativ
IP9 chir_05 C5 C4 O5 C6 positiv
IP9 chir_06 C6 C1 C5 O6 negativ
IP9 chir_07 C8 C7 C9 O19 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
IP9 plan-1 C10 0.020
IP9 plan-1 O19 0.020
IP9 plan-1 O21 0.020
IP9 plan-1 C12 0.020
IP9 plan-2 C11 0.020
IP9 plan-2 O20 0.020
IP9 plan-2 C13 0.020
IP9 plan-2 O22 0.020
# ------------------------------------------------------
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