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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
LIO LIO '[1-PENTADECANOYL-2-DECANOYL-GLYCEROL' non-polymer 109 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIO
#
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
LIO O2P O OP -0.500 0.000 0.000 0.000
LIO P P P 0.000 -1.090 0.972 0.255
LIO O1P O OP -0.500 -0.560 2.114 1.039
LIO O4P O O2 0.000 -1.670 1.509 -1.148
LIO C4 C CH2 0.000 -0.559 2.028 -1.882
LIO H41 H H 0.000 0.174 1.234 -2.043
LIO H42 H H 0.000 -0.096 2.840 -1.317
LIO C5 C CH2 0.000 -1.044 2.557 -3.234
LIO H51 H H 0.000 -1.606 1.776 -3.749
LIO H52 H H 0.000 -0.183 2.845 -3.841
LIO N N NT 1.000 -1.908 3.726 -3.021
LIO C8 C CH3 0.000 -3.130 3.309 -2.319
LIO H83 H H 0.000 -3.833 4.102 -2.332
LIO H82 H H 0.000 -3.544 2.463 -2.803
LIO H81 H H 0.000 -2.895 3.062 -1.317
LIO C7 C CH3 0.000 -2.265 4.314 -4.319
LIO H73 H H 0.000 -2.889 5.156 -4.165
LIO H72 H H 0.000 -1.385 4.614 -4.825
LIO H71 H H 0.000 -2.780 3.595 -4.902
LIO C6 C CH3 0.000 -1.195 4.722 -2.212
LIO H63 H H 0.000 -1.818 5.564 -2.058
LIO H62 H H 0.000 -0.938 4.298 -1.276
LIO H61 H H 0.000 -0.314 5.022 -2.717
LIO O3P O O2 0.000 -2.269 0.253 1.082
LIO C1 C CH2 0.000 -1.670 -0.303 2.255
LIO H11 H H 0.000 -1.214 0.496 2.844
LIO H12 H H 0.000 -0.903 -1.024 1.966
LIO C2 C CH1 0.000 -2.743 -1.005 3.091
LIO H21 H H 0.000 -2.293 -1.322 4.042
LIO O2 O O2 -0.500 -3.226 -2.222 2.361
LIO C31 C C 0.000 -2.692 -3.347 2.483
LIO O31 O O -0.500 -1.707 -3.493 3.240
LIO C32 C CH2 0.000 -3.234 -4.526 1.716
LIO H321 H H 0.000 -3.177 -4.320 0.645
LIO H322 H H 0.000 -4.275 -4.695 1.997
LIO C33 C CH2 0.000 -2.406 -5.771 2.042
LIO H331 H H 0.000 -2.464 -5.974 3.113
LIO H332 H H 0.000 -1.365 -5.599 1.761
LIO C34 C CH2 0.000 -2.956 -6.967 1.264
LIO H341 H H 0.000 -2.899 -6.761 0.193
LIO H342 H H 0.000 -3.997 -7.137 1.546
LIO C35 C CH2 0.000 -2.128 -8.212 1.590
LIO H351 H H 0.000 -2.185 -8.416 2.661
LIO H352 H H 0.000 -1.087 -8.041 1.308
LIO C36 C CH2 0.000 -2.679 -9.409 0.812
LIO H361 H H 0.000 -2.623 -9.203 -0.259
LIO H362 H H 0.000 -3.721 -9.578 1.094
LIO C37 C CH2 0.000 -1.852 -10.654 1.138
LIO H371 H H 0.000 -1.909 -10.857 2.209
LIO H372 H H 0.000 -0.811 -10.482 0.856
LIO C38 C CH2 0.000 -2.402 -11.851 0.360
LIO H381 H H 0.000 -2.347 -11.645 -0.711
LIO H382 H H 0.000 -3.443 -12.021 0.643
LIO C39 C CH2 0.000 -1.574 -13.095 0.685
LIO H391 H H 0.000 -1.630 -13.300 1.756
LIO H392 H H 0.000 -0.533 -12.924 0.402
LIO C40 C CH3 0.000 -2.125 -14.292 -0.093
LIO H403 H H 0.000 -2.071 -14.096 -1.134
LIO H402 H H 0.000 -1.553 -15.156 0.130
LIO H401 H H 0.000 -3.136 -14.460 0.179
LIO C3 C CH2 0.000 -3.879 -0.025 3.391
LIO H31 H H 0.000 -3.482 0.762 4.036
LIO H32 H H 0.000 -4.661 -0.571 3.924
LIO O3 O O2 -0.500 -4.452 0.587 2.147
LIO C11 C C 0.000 -5.391 1.414 2.165
LIO O11 O O -0.500 -5.893 1.767 3.255
LIO C12 C CH2 0.000 -5.915 1.986 0.872
LIO H121 H H 0.000 -6.288 1.177 0.241
LIO H122 H H 0.000 -5.109 2.509 0.353
LIO C13 C CH2 0.000 -7.051 2.966 1.172
LIO H131 H H 0.000 -6.677 3.774 1.804
LIO H132 H H 0.000 -7.855 2.441 1.693
LIO C14 C CH2 0.000 -7.583 3.546 -0.140
LIO H141 H H 0.000 -7.956 2.736 -0.771
LIO H142 H H 0.000 -6.777 4.069 -0.659
LIO C15 C CH2 0.000 -8.719 4.525 0.161
LIO H151 H H 0.000 -8.345 5.333 0.793
LIO H152 H H 0.000 -9.523 4.001 0.681
LIO C16 C CH2 0.000 -9.252 5.106 -1.151
LIO H161 H H 0.000 -9.624 4.297 -1.782
LIO H162 H H 0.000 -8.446 5.629 -1.670
LIO C17 C CH2 0.000 -10.388 6.086 -0.852
LIO H171 H H 0.000 -10.014 6.894 -0.220
LIO H172 H H 0.000 -11.192 5.561 -0.331
LIO C18 C CH2 0.000 -10.920 6.666 -2.163
LIO H181 H H 0.000 -11.293 5.856 -2.794
LIO H182 H H 0.000 -10.114 7.189 -2.682
LIO C19 C CH2 0.000 -12.056 7.646 -1.864
LIO H191 H H 0.000 -11.682 8.455 -1.232
LIO H192 H H 0.000 -12.861 7.122 -1.343
LIO C20 C CH2 0.000 -12.589 8.227 -3.175
LIO H201 H H 0.000 -12.961 7.417 -3.806
LIO H202 H H 0.000 -11.783 8.750 -3.694
LIO C21 C CH2 0.000 -13.725 9.206 -2.876
LIO H211 H H 0.000 -13.350 10.014 -2.244
LIO H212 H H 0.000 -14.529 8.682 -2.355
LIO C22 C CH2 0.000 -14.257 9.787 -4.187
LIO H221 H H 0.000 -14.630 8.978 -4.818
LIO H222 H H 0.000 -13.451 10.310 -4.706
LIO C23 C CH2 0.000 -15.393 10.767 -3.888
LIO H231 H H 0.000 -15.019 11.575 -3.256
LIO H232 H H 0.000 -16.198 10.242 -3.367
LIO C24 C CH2 0.000 -15.925 11.347 -5.199
LIO H241 H H 0.000 -16.298 10.537 -5.830
LIO H242 H H 0.000 -15.120 11.871 -5.718
LIO C25 C CH3 0.000 -17.062 12.326 -4.899
LIO H253 H H 0.000 -17.846 11.820 -4.395
LIO H252 H H 0.000 -16.703 13.113 -4.285
LIO H251 H H 0.000 -17.434 12.731 -5.805
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
LIO O2P n/a P START
LIO P O2P O3P .
LIO O1P P . .
LIO O4P P C4 .
LIO C4 O4P C5 .
LIO H41 C4 . .
LIO H42 C4 . .
LIO C5 C4 N .
LIO H51 C5 . .
LIO H52 C5 . .
LIO N C5 C6 .
LIO C8 N H81 .
LIO H83 C8 . .
LIO H82 C8 . .
LIO H81 C8 . .
LIO C7 N H71 .
LIO H73 C7 . .
LIO H72 C7 . .
LIO H71 C7 . .
LIO C6 N H61 .
LIO H63 C6 . .
LIO H62 C6 . .
LIO H61 C6 . .
LIO O3P P C1 .
LIO C1 O3P C2 .
LIO H11 C1 . .
LIO H12 C1 . .
LIO C2 C1 C3 .
LIO H21 C2 . .
LIO O2 C2 C31 .
LIO C31 O2 C32 .
LIO O31 C31 . .
LIO C32 C31 C33 .
LIO H321 C32 . .
LIO H322 C32 . .
LIO C33 C32 C34 .
LIO H331 C33 . .
LIO H332 C33 . .
LIO C34 C33 C35 .
LIO H341 C34 . .
LIO H342 C34 . .
LIO C35 C34 C36 .
LIO H351 C35 . .
LIO H352 C35 . .
LIO C36 C35 C37 .
LIO H361 C36 . .
LIO H362 C36 . .
LIO C37 C36 C38 .
LIO H371 C37 . .
LIO H372 C37 . .
LIO C38 C37 C39 .
LIO H381 C38 . .
LIO H382 C38 . .
LIO C39 C38 C40 .
LIO H391 C39 . .
LIO H392 C39 . .
LIO C40 C39 H401 .
LIO H403 C40 . .
LIO H402 C40 . .
LIO H401 C40 . .
LIO C3 C2 O3 .
LIO H31 C3 . .
LIO H32 C3 . .
LIO O3 C3 C11 .
LIO C11 O3 C12 .
LIO O11 C11 . .
LIO C12 C11 C13 .
LIO H121 C12 . .
LIO H122 C12 . .
LIO C13 C12 C14 .
LIO H131 C13 . .
LIO H132 C13 . .
LIO C14 C13 C15 .
LIO H141 C14 . .
LIO H142 C14 . .
LIO C15 C14 C16 .
LIO H151 C15 . .
LIO H152 C15 . .
LIO C16 C15 C17 .
LIO H161 C16 . .
LIO H162 C16 . .
LIO C17 C16 C18 .
LIO H171 C17 . .
LIO H172 C17 . .
LIO C18 C17 C19 .
LIO H181 C18 . .
LIO H182 C18 . .
LIO C19 C18 C20 .
LIO H191 C19 . .
LIO H192 C19 . .
LIO C20 C19 C21 .
LIO H201 C20 . .
LIO H202 C20 . .
LIO C21 C20 C22 .
LIO H211 C21 . .
LIO H212 C21 . .
LIO C22 C21 C23 .
LIO H221 C22 . .
LIO H222 C22 . .
LIO C23 C22 C24 .
LIO H231 C23 . .
LIO H232 C23 . .
LIO C24 C23 C25 .
LIO H241 C24 . .
LIO H242 C24 . .
LIO C25 C24 H251 .
LIO H253 C25 . .
LIO H252 C25 . .
LIO H251 C25 . 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
LIO C2 C1 single 1.524 0.020
LIO C1 O3P single 1.426 0.020
LIO H11 C1 single 1.092 0.020
LIO H12 C1 single 1.092 0.020
LIO C3 C2 single 1.524 0.020
LIO O2 C2 single 1.426 0.020
LIO H21 C2 single 1.099 0.020
LIO O3 C3 single 1.426 0.020
LIO H31 C3 single 1.092 0.020
LIO H32 C3 single 1.092 0.020
LIO C5 C4 single 1.524 0.020
LIO C4 O4P single 1.426 0.020
LIO H41 C4 single 1.092 0.020
LIO H42 C4 single 1.092 0.020
LIO N C5 single 1.469 0.020
LIO H51 C5 single 1.092 0.020
LIO H52 C5 single 1.092 0.020
LIO C6 N single 1.469 0.020
LIO H61 C6 single 1.059 0.020
LIO H62 C6 single 1.059 0.020
LIO H63 C6 single 1.059 0.020
LIO C7 N single 1.469 0.020
LIO H71 C7 single 1.059 0.020
LIO H72 C7 single 1.059 0.020
LIO H73 C7 single 1.059 0.020
LIO C8 N single 1.469 0.020
LIO H81 C8 single 1.059 0.020
LIO H82 C8 single 1.059 0.020
LIO H83 C8 single 1.059 0.020
LIO C12 C11 single 1.510 0.020
LIO C11 O3 deloc 1.454 0.020
LIO O11 C11 deloc 1.220 0.020
LIO C13 C12 single 1.524 0.020
LIO H121 C12 single 1.092 0.020
LIO H122 C12 single 1.092 0.020
LIO C14 C13 single 1.524 0.020
LIO H131 C13 single 1.092 0.020
LIO H132 C13 single 1.092 0.020
LIO C15 C14 single 1.524 0.020
LIO H141 C14 single 1.092 0.020
LIO H142 C14 single 1.092 0.020
LIO C16 C15 single 1.524 0.020
LIO H151 C15 single 1.092 0.020
LIO H152 C15 single 1.092 0.020
LIO C17 C16 single 1.524 0.020
LIO H161 C16 single 1.092 0.020
LIO H162 C16 single 1.092 0.020
LIO C18 C17 single 1.524 0.020
LIO H171 C17 single 1.092 0.020
LIO H172 C17 single 1.092 0.020
LIO C19 C18 single 1.524 0.020
LIO H181 C18 single 1.092 0.020
LIO H182 C18 single 1.092 0.020
LIO C20 C19 single 1.524 0.020
LIO H191 C19 single 1.092 0.020
LIO H192 C19 single 1.092 0.020
LIO C21 C20 single 1.524 0.020
LIO H201 C20 single 1.092 0.020
LIO H202 C20 single 1.092 0.020
LIO C22 C21 single 1.524 0.020
LIO H211 C21 single 1.092 0.020
LIO H212 C21 single 1.092 0.020
LIO C23 C22 single 1.524 0.020
LIO H221 C22 single 1.092 0.020
LIO H222 C22 single 1.092 0.020
LIO C24 C23 single 1.524 0.020
LIO H231 C23 single 1.092 0.020
LIO H232 C23 single 1.092 0.020
LIO C25 C24 single 1.513 0.020
LIO H241 C24 single 1.092 0.020
LIO H242 C24 single 1.092 0.020
LIO H251 C25 single 1.059 0.020
LIO H252 C25 single 1.059 0.020
LIO H253 C25 single 1.059 0.020
LIO C32 C31 single 1.510 0.020
LIO C31 O2 deloc 1.454 0.020
LIO O31 C31 deloc 1.220 0.020
LIO C33 C32 single 1.524 0.020
LIO H321 C32 single 1.092 0.020
LIO H322 C32 single 1.092 0.020
LIO C34 C33 single 1.524 0.020
LIO H331 C33 single 1.092 0.020
LIO H332 C33 single 1.092 0.020
LIO C35 C34 single 1.524 0.020
LIO H341 C34 single 1.092 0.020
LIO H342 C34 single 1.092 0.020
LIO C36 C35 single 1.524 0.020
LIO H351 C35 single 1.092 0.020
LIO H352 C35 single 1.092 0.020
LIO C37 C36 single 1.524 0.020
LIO H361 C36 single 1.092 0.020
LIO H362 C36 single 1.092 0.020
LIO C38 C37 single 1.524 0.020
LIO H371 C37 single 1.092 0.020
LIO H372 C37 single 1.092 0.020
LIO C39 C38 single 1.524 0.020
LIO H381 C38 single 1.092 0.020
LIO H382 C38 single 1.092 0.020
LIO C40 C39 single 1.513 0.020
LIO H391 C39 single 1.092 0.020
LIO H392 C39 single 1.092 0.020
LIO H401 C40 single 1.059 0.020
LIO H402 C40 single 1.059 0.020
LIO H403 C40 single 1.059 0.020
LIO O1P P deloc 1.510 0.020
LIO P O2P deloc 1.510 0.020
LIO O3P P single 1.610 0.020
LIO O4P P single 1.610 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
LIO O2P P O1P 119.900 3.000
LIO O2P P O4P 108.200 3.000
LIO O2P P O3P 108.200 3.000
LIO O1P P O4P 108.200 3.000
LIO O1P P O3P 108.200 3.000
LIO O4P P O3P 102.600 3.000
LIO P O4P C4 120.500 3.000
LIO O4P C4 H41 109.470 3.000
LIO O4P C4 H42 109.470 3.000
LIO O4P C4 C5 109.470 3.000
LIO H41 C4 H42 107.900 3.000
LIO H41 C4 C5 109.470 3.000
LIO H42 C4 C5 109.470 3.000
LIO C4 C5 H51 109.470 3.000
LIO C4 C5 H52 109.470 3.000
LIO C4 C5 N 109.470 3.000
LIO H51 C5 H52 107.900 3.000
LIO H51 C5 N 109.470 3.000
LIO H52 C5 N 109.470 3.000
LIO C5 N C8 109.470 3.000
LIO C5 N C7 109.470 3.000
LIO C5 N C6 109.470 3.000
LIO C8 N C7 109.470 3.000
LIO C8 N C6 109.470 3.000
LIO C7 N C6 109.470 3.000
LIO N C8 H83 109.470 3.000
LIO N C8 H82 109.470 3.000
LIO N C8 H81 109.470 3.000
LIO H83 C8 H82 109.470 3.000
LIO H83 C8 H81 109.470 3.000
LIO H82 C8 H81 109.470 3.000
LIO N C7 H73 109.470 3.000
LIO N C7 H72 109.470 3.000
LIO N C7 H71 109.470 3.000
LIO H73 C7 H72 109.470 3.000
LIO H73 C7 H71 109.470 3.000
LIO H72 C7 H71 109.470 3.000
LIO N C6 H63 109.470 3.000
LIO N C6 H62 109.470 3.000
LIO N C6 H61 109.470 3.000
LIO H63 C6 H62 109.470 3.000
LIO H63 C6 H61 109.470 3.000
LIO H62 C6 H61 109.470 3.000
LIO P O3P C1 120.500 3.000
LIO O3P C1 H11 109.470 3.000
LIO O3P C1 H12 109.470 3.000
LIO O3P C1 C2 109.470 3.000
LIO H11 C1 H12 107.900 3.000
LIO H11 C1 C2 109.470 3.000
LIO H12 C1 C2 109.470 3.000
LIO C1 C2 H21 108.340 3.000
LIO C1 C2 O2 109.470 3.000
LIO C1 C2 C3 109.470 3.000
LIO H21 C2 O2 109.470 3.000
LIO H21 C2 C3 108.340 3.000
LIO O2 C2 C3 109.470 3.000
LIO C2 O2 C31 111.800 3.000
LIO O2 C31 O31 119.000 3.000
LIO O2 C31 C32 120.000 3.000
LIO O31 C31 C32 120.500 3.000
LIO C31 C32 H321 109.470 3.000
LIO C31 C32 H322 109.470 3.000
LIO C31 C32 C33 109.470 3.000
LIO H321 C32 H322 107.900 3.000
LIO H321 C32 C33 109.470 3.000
LIO H322 C32 C33 109.470 3.000
LIO C32 C33 H331 109.470 3.000
LIO C32 C33 H332 109.470 3.000
LIO C32 C33 C34 111.000 3.000
LIO H331 C33 H332 107.900 3.000
LIO H331 C33 C34 109.470 3.000
LIO H332 C33 C34 109.470 3.000
LIO C33 C34 H341 109.470 3.000
LIO C33 C34 H342 109.470 3.000
LIO C33 C34 C35 111.000 3.000
LIO H341 C34 H342 107.900 3.000
LIO H341 C34 C35 109.470 3.000
LIO H342 C34 C35 109.470 3.000
LIO C34 C35 H351 109.470 3.000
LIO C34 C35 H352 109.470 3.000
LIO C34 C35 C36 111.000 3.000
LIO H351 C35 H352 107.900 3.000
LIO H351 C35 C36 109.470 3.000
LIO H352 C35 C36 109.470 3.000
LIO C35 C36 H361 109.470 3.000
LIO C35 C36 H362 109.470 3.000
LIO C35 C36 C37 111.000 3.000
LIO H361 C36 H362 107.900 3.000
LIO H361 C36 C37 109.470 3.000
LIO H362 C36 C37 109.470 3.000
LIO C36 C37 H371 109.470 3.000
LIO C36 C37 H372 109.470 3.000
LIO C36 C37 C38 111.000 3.000
LIO H371 C37 H372 107.900 3.000
LIO H371 C37 C38 109.470 3.000
LIO H372 C37 C38 109.470 3.000
LIO C37 C38 H381 109.470 3.000
LIO C37 C38 H382 109.470 3.000
LIO C37 C38 C39 111.000 3.000
LIO H381 C38 H382 107.900 3.000
LIO H381 C38 C39 109.470 3.000
LIO H382 C38 C39 109.470 3.000
LIO C38 C39 H391 109.470 3.000
LIO C38 C39 H392 109.470 3.000
LIO C38 C39 C40 111.000 3.000
LIO H391 C39 H392 107.900 3.000
LIO H391 C39 C40 109.470 3.000
LIO H392 C39 C40 109.470 3.000
LIO C39 C40 H403 109.470 3.000
LIO C39 C40 H402 109.470 3.000
LIO C39 C40 H401 109.470 3.000
LIO H403 C40 H402 109.470 3.000
LIO H403 C40 H401 109.470 3.000
LIO H402 C40 H401 109.470 3.000
LIO C2 C3 H31 109.470 3.000
LIO C2 C3 H32 109.470 3.000
LIO C2 C3 O3 109.470 3.000
LIO H31 C3 H32 107.900 3.000
LIO H31 C3 O3 109.470 3.000
LIO H32 C3 O3 109.470 3.000
LIO C3 O3 C11 120.000 3.000
LIO O3 C11 O11 119.000 3.000
LIO O3 C11 C12 120.000 3.000
LIO O11 C11 C12 120.500 3.000
LIO C11 C12 H121 109.470 3.000
LIO C11 C12 H122 109.470 3.000
LIO C11 C12 C13 109.470 3.000
LIO H121 C12 H122 107.900 3.000
LIO H121 C12 C13 109.470 3.000
LIO H122 C12 C13 109.470 3.000
LIO C12 C13 H131 109.470 3.000
LIO C12 C13 H132 109.470 3.000
LIO C12 C13 C14 111.000 3.000
LIO H131 C13 H132 107.900 3.000
LIO H131 C13 C14 109.470 3.000
LIO H132 C13 C14 109.470 3.000
LIO C13 C14 H141 109.470 3.000
LIO C13 C14 H142 109.470 3.000
LIO C13 C14 C15 111.000 3.000
LIO H141 C14 H142 107.900 3.000
LIO H141 C14 C15 109.470 3.000
LIO H142 C14 C15 109.470 3.000
LIO C14 C15 H151 109.470 3.000
LIO C14 C15 H152 109.470 3.000
LIO C14 C15 C16 111.000 3.000
LIO H151 C15 H152 107.900 3.000
LIO H151 C15 C16 109.470 3.000
LIO H152 C15 C16 109.470 3.000
LIO C15 C16 H161 109.470 3.000
LIO C15 C16 H162 109.470 3.000
LIO C15 C16 C17 111.000 3.000
LIO H161 C16 H162 107.900 3.000
LIO H161 C16 C17 109.470 3.000
LIO H162 C16 C17 109.470 3.000
LIO C16 C17 H171 109.470 3.000
LIO C16 C17 H172 109.470 3.000
LIO C16 C17 C18 111.000 3.000
LIO H171 C17 H172 107.900 3.000
LIO H171 C17 C18 109.470 3.000
LIO H172 C17 C18 109.470 3.000
LIO C17 C18 H181 109.470 3.000
LIO C17 C18 H182 109.470 3.000
LIO C17 C18 C19 111.000 3.000
LIO H181 C18 H182 107.900 3.000
LIO H181 C18 C19 109.470 3.000
LIO H182 C18 C19 109.470 3.000
LIO C18 C19 H191 109.470 3.000
LIO C18 C19 H192 109.470 3.000
LIO C18 C19 C20 111.000 3.000
LIO H191 C19 H192 107.900 3.000
LIO H191 C19 C20 109.470 3.000
LIO H192 C19 C20 109.470 3.000
LIO C19 C20 H201 109.470 3.000
LIO C19 C20 H202 109.470 3.000
LIO C19 C20 C21 111.000 3.000
LIO H201 C20 H202 107.900 3.000
LIO H201 C20 C21 109.470 3.000
LIO H202 C20 C21 109.470 3.000
LIO C20 C21 H211 109.470 3.000
LIO C20 C21 H212 109.470 3.000
LIO C20 C21 C22 111.000 3.000
LIO H211 C21 H212 107.900 3.000
LIO H211 C21 C22 109.470 3.000
LIO H212 C21 C22 109.470 3.000
LIO C21 C22 H221 109.470 3.000
LIO C21 C22 H222 109.470 3.000
LIO C21 C22 C23 111.000 3.000
LIO H221 C22 H222 107.900 3.000
LIO H221 C22 C23 109.470 3.000
LIO H222 C22 C23 109.470 3.000
LIO C22 C23 H231 109.470 3.000
LIO C22 C23 H232 109.470 3.000
LIO C22 C23 C24 111.000 3.000
LIO H231 C23 H232 107.900 3.000
LIO H231 C23 C24 109.470 3.000
LIO H232 C23 C24 109.470 3.000
LIO C23 C24 H241 109.470 3.000
LIO C23 C24 H242 109.470 3.000
LIO C23 C24 C25 111.000 3.000
LIO H241 C24 H242 107.900 3.000
LIO H241 C24 C25 109.470 3.000
LIO H242 C24 C25 109.470 3.000
LIO C24 C25 H253 109.470 3.000
LIO C24 C25 H252 109.470 3.000
LIO C24 C25 H251 109.470 3.000
LIO H253 C25 H252 109.470 3.000
LIO H253 C25 H251 109.470 3.000
LIO 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
LIO var_1 O2P P O4P C4 -54.988 20.000 1
LIO var_2 P O4P C4 C5 -179.985 20.000 1
LIO var_3 O4P C4 C5 N 66.530 20.000 3
LIO var_4 C4 C5 N C6 54.381 20.000 1
LIO var_5 C5 N C8 H81 70.972 20.000 1
LIO var_6 C5 N C7 H71 59.988 20.000 1
LIO var_7 C5 N C6 H61 60.007 20.000 1
LIO var_8 O2P P O3P C1 55.007 20.000 1
LIO var_9 P O3P C1 C2 179.979 20.000 1
LIO var_10 O3P C1 C2 C3 -55.013 20.000 3
LIO var_11 C1 C2 O2 C31 88.906 20.000 1
LIO var_12 C2 O2 C31 C32 -179.978 20.000 1
LIO var_13 O2 C31 C32 C33 179.997 20.000 3
LIO var_14 C31 C32 C33 C34 180.000 20.000 3
LIO var_15 C32 C33 C34 C35 180.000 20.000 3
LIO var_16 C33 C34 C35 C36 179.975 20.000 3
LIO var_17 C34 C35 C36 C37 180.000 20.000 3
LIO var_18 C35 C36 C37 C38 180.000 20.000 3
LIO var_19 C36 C37 C38 C39 179.944 20.000 3
LIO var_20 C37 C38 C39 C40 -180.000 20.000 3
LIO var_21 C38 C39 C40 H401 -59.988 20.000 3
LIO var_22 C1 C2 C3 O3 55.005 20.000 3
LIO var_23 C2 C3 O3 C11 179.956 20.000 1
LIO var_24 C3 O3 C11 C12 -179.979 20.000 1
LIO var_25 O3 C11 C12 C13 -179.961 20.000 3
LIO var_26 C11 C12 C13 C14 -179.986 20.000 3
LIO var_27 C12 C13 C14 C15 180.000 20.000 3
LIO var_28 C13 C14 C15 C16 179.986 20.000 3
LIO var_29 C14 C15 C16 C17 179.995 20.000 3
LIO var_30 C15 C16 C17 C18 -179.991 20.000 3
LIO var_31 C16 C17 C18 C19 -179.991 20.000 3
LIO var_32 C17 C18 C19 C20 180.000 20.000 3
LIO var_33 C18 C19 C20 C21 179.991 20.000 3
LIO var_34 C19 C20 C21 C22 179.991 20.000 3
LIO var_35 C20 C21 C22 C23 180.000 20.000 3
LIO var_36 C21 C22 C23 C24 -179.991 20.000 3
LIO var_37 C22 C23 C24 C25 179.966 20.000 3
LIO var_38 C23 C24 C25 H251 179.959 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
LIO chir_01 C2 C1 C3 O2 negativ
LIO chir_02 N C5 C6 C7 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
LIO plan-1 C11 0.020
LIO plan-1 C12 0.020
LIO plan-1 O3 0.020
LIO plan-1 O11 0.020
LIO plan-2 C31 0.020
LIO plan-2 C32 0.020
LIO plan-2 O2 0.020
LIO plan-2 O31 0.020
# ------------------------------------------------------
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