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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
CPL CPL '1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3' non-polymer 132 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPL
#
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
CPL O2P O OP -0.500 0.000 0.000 0.000
CPL P P P 0.000 -0.632 0.514 1.239
CPL O1P O OP -0.500 0.267 0.266 2.392
CPL O4P O O2 0.000 -0.893 2.096 1.091
CPL C4 C CH2 0.000 0.364 2.693 0.764
CPL HC41 H H 0.000 0.734 2.271 -0.173
CPL HC42 H H 0.000 1.082 2.489 1.562
CPL C5 C CH2 0.000 0.186 4.204 0.609
CPL HC51 H H 0.000 -0.632 4.404 -0.086
CPL HC52 H H 0.000 1.108 4.641 0.220
CPL N N NT 1.000 -0.124 4.798 1.916
CPL C8 C CH3 0.000 -1.340 4.177 2.461
CPL HC83 H H 0.000 -1.662 4.719 3.312
CPL HC82 H H 0.000 -2.102 4.189 1.725
CPL HC81 H H 0.000 -1.132 3.176 2.737
CPL C7 C CH3 0.000 -0.340 6.242 1.761
CPL HC73 H H 0.000 -0.563 6.669 2.703
CPL HC72 H H 0.000 0.537 6.689 1.369
CPL HC71 H H 0.000 -1.148 6.409 1.097
CPL C6 C CH3 0.000 0.997 4.566 2.837
CPL HC63 H H 0.000 0.773 4.992 3.780
CPL HC62 H H 0.000 1.153 3.524 2.949
CPL HC61 H H 0.000 1.873 5.014 2.446
CPL O3P O O2 0.000 -2.034 -0.241 1.480
CPL C1 C CH2 0.000 -1.753 -1.642 1.483
CPL HC11 H H 0.000 -1.046 -1.869 2.284
CPL HC12 H H 0.000 -1.317 -1.927 0.523
CPL C2 C CH1 0.000 -3.050 -2.421 1.709
CPL HC2 H H 0.000 -2.803 -3.485 1.828
CPL C3 C CH2 0.000 -3.724 -1.930 2.992
CPL HC31 H H 0.000 -3.078 -2.195 3.832
CPL HC32 H H 0.000 -4.679 -2.450 3.090
CPL O3 O O2 -0.500 -3.957 -0.449 2.987
CPL C11 C C 0.000 -4.495 0.160 3.938
CPL O11 O O -0.500 -4.866 -0.469 4.954
CPL C12 C CH2 0.000 -4.695 1.652 3.861
CPL H121 H H 0.000 -5.327 1.890 3.003
CPL H122 H H 0.000 -3.727 2.143 3.746
CPL C13 C CH2 0.000 -5.369 2.142 5.144
CPL H131 H H 0.000 -4.736 1.903 6.001
CPL H132 H H 0.000 -6.336 1.649 5.258
CPL C14 C CH2 0.000 -5.573 3.657 5.065
CPL H141 H H 0.000 -6.205 3.894 4.207
CPL H142 H H 0.000 -4.605 4.148 4.950
CPL C15 C CH2 0.000 -6.246 4.149 6.348
CPL H151 H H 0.000 -5.614 3.909 7.205
CPL H152 H H 0.000 -7.214 3.655 6.462
CPL C16 C CH2 0.000 -6.450 5.663 6.270
CPL H161 H H 0.000 -7.082 5.901 5.411
CPL H162 H H 0.000 -5.482 6.155 6.155
CPL C17 C CH2 0.000 -7.124 6.154 7.552
CPL H171 H H 0.000 -6.492 5.914 8.410
CPL H172 H H 0.000 -8.092 5.661 7.666
CPL C18 C CH2 0.000 -7.327 7.668 7.474
CPL H181 H H 0.000 -7.959 7.906 6.616
CPL H182 H H 0.000 -6.359 8.159 7.359
CPL C19 C CH2 0.000 -8.001 8.160 8.757
CPL H191 H H 0.000 -7.368 7.921 9.615
CPL H192 H H 0.000 -8.968 7.666 8.872
CPL C20 C CH2 0.000 -8.205 9.674 8.678
CPL H201 H H 0.000 -8.837 9.911 7.820
CPL H202 H H 0.000 -7.237 10.165 8.563
CPL C21 C CH2 0.000 -8.879 10.165 9.962
CPL H211 H H 0.000 -8.246 9.926 10.819
CPL H212 H H 0.000 -9.846 9.672 10.076
CPL C22 C CH2 0.000 -9.083 11.679 9.883
CPL H221 H H 0.000 -9.714 11.917 9.025
CPL H222 H H 0.000 -8.114 12.171 9.768
CPL C23 C CH2 0.000 -9.756 12.170 11.166
CPL H231 H H 0.000 -9.124 11.930 12.023
CPL H232 H H 0.000 -10.724 11.677 11.280
CPL C24 C CH2 0.000 -9.959 13.685 11.088
CPL H241 H H 0.000 -10.591 13.923 10.229
CPL H242 H H 0.000 -8.991 14.176 10.973
CPL C25 C CH2 0.000 -10.633 14.176 12.371
CPL H251 H H 0.000 -10.000 13.937 13.228
CPL H252 H H 0.000 -11.600 13.682 12.486
CPL C26 C CH3 0.000 -10.837 15.690 12.292
CPL H263 H H 0.000 -9.899 16.171 12.181
CPL H262 H H 0.000 -11.451 15.924 11.460
CPL H261 H H 0.000 -11.304 16.034 13.180
CPL O2 O O2 -0.500 -3.940 -2.267 0.510
CPL C31 C C 0.000 -3.895 -3.037 -0.475
CPL O31 O O -0.500 -3.081 -3.987 -0.490
CPL C32 C CH2 0.000 -4.821 -2.819 -1.643
CPL H321 H H 0.000 -4.641 -1.830 -2.070
CPL H322 H H 0.000 -5.857 -2.885 -1.303
CPL C33 C CH2 0.000 -4.563 -3.890 -2.705
CPL H331 H H 0.000 -4.742 -4.878 -2.276
CPL H332 H H 0.000 -3.526 -3.824 -3.043
CPL C34 C CH2 0.000 -5.503 -3.669 -3.892
CPL H341 H H 0.000 -5.323 -2.680 -4.319
CPL H342 H H 0.000 -6.539 -3.734 -3.552
CPL C35 C CH2 0.000 -5.244 -4.740 -4.954
CPL H351 H H 0.000 -5.424 -5.728 -4.525
CPL H352 H H 0.000 -4.208 -4.674 -5.292
CPL C36 C CH2 0.000 -6.185 -4.519 -6.141
CPL H361 H H 0.000 -6.004 -3.530 -6.568
CPL H362 H H 0.000 -7.220 -4.583 -5.801
CPL C37 C CH2 0.000 -5.926 -5.590 -7.202
CPL H371 H H 0.000 -6.106 -6.578 -6.773
CPL H372 H H 0.000 -4.890 -5.525 -7.540
CPL C38 C CH2 0.000 -6.867 -5.369 -8.389
CPL H381 H H 0.000 -6.686 -4.380 -8.815
CPL H382 H H 0.000 -7.902 -5.434 -8.049
CPL C39 C C1 0.000 -6.612 -6.423 -9.434
CPL H39 H H 0.000 -5.612 -6.591 -9.798
CPL C40 C C1 0.000 -7.608 -7.136 -9.901
CPL H40 H H 0.000 -7.413 -7.972 -10.552
CPL C41 C CH2 0.000 -9.025 -6.787 -9.527
CPL H411 H H 0.000 -9.033 -5.851 -8.965
CPL H412 H H 0.000 -9.445 -7.585 -8.911
CPL C42 C C1 0.000 -9.850 -6.630 -10.779
CPL H42 H H 0.000 -9.523 -5.964 -11.559
CPL C43 C C1 0.000 -10.964 -7.304 -10.917
CPL H43 H H 0.000 -11.487 -7.291 -11.858
CPL C44 C CH2 0.000 -11.514 -8.097 -9.760
CPL H441 H H 0.000 -10.919 -7.896 -8.867
CPL H442 H H 0.000 -11.468 -9.162 -9.996
CPL C45 C CH2 0.000 -12.968 -7.692 -9.509
CPL H451 H H 0.000 -13.561 -7.892 -10.403
CPL H452 H H 0.000 -13.013 -6.626 -9.274
CPL C46 C CH2 0.000 -13.526 -8.498 -8.334
CPL H461 H H 0.000 -12.932 -8.297 -7.440
CPL H462 H H 0.000 -13.479 -9.563 -8.569
CPL C47 C CH2 0.000 -14.981 -8.093 -8.083
CPL H471 H H 0.000 -15.573 -8.293 -8.978
CPL H472 H H 0.000 -15.026 -7.027 -7.849
CPL C48 C CH3 0.000 -15.539 -8.899 -6.908
CPL H483 H H 0.000 -14.964 -8.706 -6.038
CPL H482 H H 0.000 -16.546 -8.621 -6.731
CPL H481 H H 0.000 -15.496 -9.934 -7.133
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
CPL O2P n/a P START
CPL P O2P O3P .
CPL O1P P . .
CPL O4P P C4 .
CPL C4 O4P C5 .
CPL HC41 C4 . .
CPL HC42 C4 . .
CPL C5 C4 N .
CPL HC51 C5 . .
CPL HC52 C5 . .
CPL N C5 C6 .
CPL C8 N HC81 .
CPL HC83 C8 . .
CPL HC82 C8 . .
CPL HC81 C8 . .
CPL C7 N HC71 .
CPL HC73 C7 . .
CPL HC72 C7 . .
CPL HC71 C7 . .
CPL C6 N HC61 .
CPL HC63 C6 . .
CPL HC62 C6 . .
CPL HC61 C6 . .
CPL O3P P C1 .
CPL C1 O3P C2 .
CPL HC11 C1 . .
CPL HC12 C1 . .
CPL C2 C1 O2 .
CPL HC2 C2 . .
CPL C3 C2 O3 .
CPL HC31 C3 . .
CPL HC32 C3 . .
CPL O3 C3 C11 .
CPL C11 O3 C12 .
CPL O11 C11 . .
CPL C12 C11 C13 .
CPL H121 C12 . .
CPL H122 C12 . .
CPL C13 C12 C14 .
CPL H131 C13 . .
CPL H132 C13 . .
CPL C14 C13 C15 .
CPL H141 C14 . .
CPL H142 C14 . .
CPL C15 C14 C16 .
CPL H151 C15 . .
CPL H152 C15 . .
CPL C16 C15 C17 .
CPL H161 C16 . .
CPL H162 C16 . .
CPL C17 C16 C18 .
CPL H171 C17 . .
CPL H172 C17 . .
CPL C18 C17 C19 .
CPL H181 C18 . .
CPL H182 C18 . .
CPL C19 C18 C20 .
CPL H191 C19 . .
CPL H192 C19 . .
CPL C20 C19 C21 .
CPL H201 C20 . .
CPL H202 C20 . .
CPL C21 C20 C22 .
CPL H211 C21 . .
CPL H212 C21 . .
CPL C22 C21 C23 .
CPL H221 C22 . .
CPL H222 C22 . .
CPL C23 C22 C24 .
CPL H231 C23 . .
CPL H232 C23 . .
CPL C24 C23 C25 .
CPL H241 C24 . .
CPL H242 C24 . .
CPL C25 C24 C26 .
CPL H251 C25 . .
CPL H252 C25 . .
CPL C26 C25 H261 .
CPL H263 C26 . .
CPL H262 C26 . .
CPL H261 C26 . .
CPL O2 C2 C31 .
CPL C31 O2 C32 .
CPL O31 C31 . .
CPL C32 C31 C33 .
CPL H321 C32 . .
CPL H322 C32 . .
CPL C33 C32 C34 .
CPL H331 C33 . .
CPL H332 C33 . .
CPL C34 C33 C35 .
CPL H341 C34 . .
CPL H342 C34 . .
CPL C35 C34 C36 .
CPL H351 C35 . .
CPL H352 C35 . .
CPL C36 C35 C37 .
CPL H361 C36 . .
CPL H362 C36 . .
CPL C37 C36 C38 .
CPL H371 C37 . .
CPL H372 C37 . .
CPL C38 C37 C39 .
CPL H381 C38 . .
CPL H382 C38 . .
CPL C39 C38 C40 .
CPL H39 C39 . .
CPL C40 C39 C41 .
CPL H40 C40 . .
CPL C41 C40 C42 .
CPL H411 C41 . .
CPL H412 C41 . .
CPL C42 C41 C43 .
CPL H42 C42 . .
CPL C43 C42 C44 .
CPL H43 C43 . .
CPL C44 C43 C45 .
CPL H441 C44 . .
CPL H442 C44 . .
CPL C45 C44 C46 .
CPL H451 C45 . .
CPL H452 C45 . .
CPL C46 C45 C47 .
CPL H461 C46 . .
CPL H462 C46 . .
CPL C47 C46 C48 .
CPL H471 C47 . .
CPL H472 C47 . .
CPL C48 C47 H481 .
CPL H483 C48 . .
CPL H482 C48 . .
CPL H481 C48 . 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
CPL C2 C1 single 1.524 0.020
CPL C1 O3P single 1.426 0.020
CPL HC11 C1 single 1.092 0.020
CPL HC12 C1 single 1.092 0.020
CPL C3 C2 single 1.524 0.020
CPL O2 C2 single 1.426 0.020
CPL HC2 C2 single 1.099 0.020
CPL O3 C3 single 1.426 0.020
CPL HC31 C3 single 1.092 0.020
CPL HC32 C3 single 1.092 0.020
CPL C5 C4 single 1.524 0.020
CPL C4 O4P single 1.426 0.020
CPL HC41 C4 single 1.092 0.020
CPL HC42 C4 single 1.092 0.020
CPL N C5 single 1.469 0.020
CPL HC51 C5 single 1.092 0.020
CPL HC52 C5 single 1.092 0.020
CPL C6 N single 1.469 0.020
CPL HC61 C6 single 1.059 0.020
CPL HC62 C6 single 1.059 0.020
CPL HC63 C6 single 1.059 0.020
CPL C7 N single 1.469 0.020
CPL HC71 C7 single 1.059 0.020
CPL HC72 C7 single 1.059 0.020
CPL HC73 C7 single 1.059 0.020
CPL C8 N single 1.469 0.020
CPL HC81 C8 single 1.059 0.020
CPL HC82 C8 single 1.059 0.020
CPL HC83 C8 single 1.059 0.020
CPL C12 C11 single 1.510 0.020
CPL C11 O3 deloc 1.454 0.020
CPL O11 C11 deloc 1.220 0.020
CPL C13 C12 single 1.524 0.020
CPL H121 C12 single 1.092 0.020
CPL H122 C12 single 1.092 0.020
CPL C14 C13 single 1.524 0.020
CPL H131 C13 single 1.092 0.020
CPL H132 C13 single 1.092 0.020
CPL C15 C14 single 1.524 0.020
CPL H141 C14 single 1.092 0.020
CPL H142 C14 single 1.092 0.020
CPL C16 C15 single 1.524 0.020
CPL H151 C15 single 1.092 0.020
CPL H152 C15 single 1.092 0.020
CPL C17 C16 single 1.524 0.020
CPL H161 C16 single 1.092 0.020
CPL H162 C16 single 1.092 0.020
CPL C18 C17 single 1.524 0.020
CPL H171 C17 single 1.092 0.020
CPL H172 C17 single 1.092 0.020
CPL C19 C18 single 1.524 0.020
CPL H181 C18 single 1.092 0.020
CPL H182 C18 single 1.092 0.020
CPL C20 C19 single 1.524 0.020
CPL H191 C19 single 1.092 0.020
CPL H192 C19 single 1.092 0.020
CPL C21 C20 single 1.524 0.020
CPL H201 C20 single 1.092 0.020
CPL H202 C20 single 1.092 0.020
CPL C22 C21 single 1.524 0.020
CPL H211 C21 single 1.092 0.020
CPL H212 C21 single 1.092 0.020
CPL C23 C22 single 1.524 0.020
CPL H221 C22 single 1.092 0.020
CPL H222 C22 single 1.092 0.020
CPL C24 C23 single 1.524 0.020
CPL H231 C23 single 1.092 0.020
CPL H232 C23 single 1.092 0.020
CPL C25 C24 single 1.524 0.020
CPL H241 C24 single 1.092 0.020
CPL H242 C24 single 1.092 0.020
CPL C26 C25 single 1.513 0.020
CPL H251 C25 single 1.092 0.020
CPL H252 C25 single 1.092 0.020
CPL H261 C26 single 1.059 0.020
CPL H262 C26 single 1.059 0.020
CPL H263 C26 single 1.059 0.020
CPL C32 C31 single 1.510 0.020
CPL C31 O2 deloc 1.454 0.020
CPL O31 C31 deloc 1.220 0.020
CPL C33 C32 single 1.524 0.020
CPL H321 C32 single 1.092 0.020
CPL H322 C32 single 1.092 0.020
CPL C34 C33 single 1.524 0.020
CPL H331 C33 single 1.092 0.020
CPL H332 C33 single 1.092 0.020
CPL C35 C34 single 1.524 0.020
CPL H341 C34 single 1.092 0.020
CPL H342 C34 single 1.092 0.020
CPL C36 C35 single 1.524 0.020
CPL H351 C35 single 1.092 0.020
CPL H352 C35 single 1.092 0.020
CPL C37 C36 single 1.524 0.020
CPL H361 C36 single 1.092 0.020
CPL H362 C36 single 1.092 0.020
CPL C38 C37 single 1.524 0.020
CPL H371 C37 single 1.092 0.020
CPL H372 C37 single 1.092 0.020
CPL C39 C38 single 1.510 0.020
CPL H381 C38 single 1.092 0.020
CPL H382 C38 single 1.092 0.020
CPL C40 C39 double 1.330 0.020
CPL H39 C39 single 1.077 0.020
CPL C41 C40 single 1.510 0.020
CPL H40 C40 single 1.077 0.020
CPL C42 C41 single 1.510 0.020
CPL H411 C41 single 1.092 0.020
CPL H412 C41 single 1.092 0.020
CPL C43 C42 double 1.330 0.020
CPL H42 C42 single 1.077 0.020
CPL C44 C43 single 1.510 0.020
CPL H43 C43 single 1.077 0.020
CPL C45 C44 single 1.524 0.020
CPL H441 C44 single 1.092 0.020
CPL H442 C44 single 1.092 0.020
CPL C46 C45 single 1.524 0.020
CPL H451 C45 single 1.092 0.020
CPL H452 C45 single 1.092 0.020
CPL C47 C46 single 1.524 0.020
CPL H461 C46 single 1.092 0.020
CPL H462 C46 single 1.092 0.020
CPL C48 C47 single 1.513 0.020
CPL H471 C47 single 1.092 0.020
CPL H472 C47 single 1.092 0.020
CPL H481 C48 single 1.059 0.020
CPL H482 C48 single 1.059 0.020
CPL H483 C48 single 1.059 0.020
CPL O1P P deloc 1.510 0.020
CPL P O2P deloc 1.510 0.020
CPL O3P P single 1.610 0.020
CPL 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
CPL O2P P O1P 119.900 3.000
CPL O2P P O4P 108.200 3.000
CPL O2P P O3P 108.200 3.000
CPL O1P P O4P 108.200 3.000
CPL O1P P O3P 108.200 3.000
CPL O4P P O3P 102.600 3.000
CPL P O4P C4 120.500 3.000
CPL O4P C4 HC41 109.470 3.000
CPL O4P C4 HC42 109.470 3.000
CPL O4P C4 C5 109.470 3.000
CPL HC41 C4 HC42 107.900 3.000
CPL HC41 C4 C5 109.470 3.000
CPL HC42 C4 C5 109.470 3.000
CPL C4 C5 HC51 109.470 3.000
CPL C4 C5 HC52 109.470 3.000
CPL C4 C5 N 109.470 3.000
CPL HC51 C5 HC52 107.900 3.000
CPL HC51 C5 N 109.470 3.000
CPL HC52 C5 N 109.470 3.000
CPL C5 N C8 109.470 3.000
CPL C5 N C7 109.470 3.000
CPL C5 N C6 109.470 3.000
CPL C8 N C7 109.470 3.000
CPL C8 N C6 109.470 3.000
CPL C7 N C6 109.470 3.000
CPL N C8 HC83 109.470 3.000
CPL N C8 HC82 109.470 3.000
CPL N C8 HC81 109.470 3.000
CPL HC83 C8 HC82 109.470 3.000
CPL HC83 C8 HC81 109.470 3.000
CPL HC82 C8 HC81 109.470 3.000
CPL N C7 HC73 109.470 3.000
CPL N C7 HC72 109.470 3.000
CPL N C7 HC71 109.470 3.000
CPL HC73 C7 HC72 109.470 3.000
CPL HC73 C7 HC71 109.470 3.000
CPL HC72 C7 HC71 109.470 3.000
CPL N C6 HC63 109.470 3.000
CPL N C6 HC62 109.470 3.000
CPL N C6 HC61 109.470 3.000
CPL HC63 C6 HC62 109.470 3.000
CPL HC63 C6 HC61 109.470 3.000
CPL HC62 C6 HC61 109.470 3.000
CPL P O3P C1 120.500 3.000
CPL O3P C1 HC11 109.470 3.000
CPL O3P C1 HC12 109.470 3.000
CPL O3P C1 C2 109.470 3.000
CPL HC11 C1 HC12 107.900 3.000
CPL HC11 C1 C2 109.470 3.000
CPL HC12 C1 C2 109.470 3.000
CPL C1 C2 HC2 108.340 3.000
CPL C1 C2 C3 109.470 3.000
CPL C1 C2 O2 109.470 3.000
CPL HC2 C2 C3 108.340 3.000
CPL HC2 C2 O2 109.470 3.000
CPL C3 C2 O2 109.470 3.000
CPL C2 C3 HC31 109.470 3.000
CPL C2 C3 HC32 109.470 3.000
CPL C2 C3 O3 109.470 3.000
CPL HC31 C3 HC32 107.900 3.000
CPL HC31 C3 O3 109.470 3.000
CPL HC32 C3 O3 109.470 3.000
CPL C3 O3 C11 120.000 3.000
CPL O3 C11 O11 119.000 3.000
CPL O3 C11 C12 120.000 3.000
CPL O11 C11 C12 120.500 3.000
CPL C11 C12 H121 109.470 3.000
CPL C11 C12 H122 109.470 3.000
CPL C11 C12 C13 109.470 3.000
CPL H121 C12 H122 107.900 3.000
CPL H121 C12 C13 109.470 3.000
CPL H122 C12 C13 109.470 3.000
CPL C12 C13 H131 109.470 3.000
CPL C12 C13 H132 109.470 3.000
CPL C12 C13 C14 111.000 3.000
CPL H131 C13 H132 107.900 3.000
CPL H131 C13 C14 109.470 3.000
CPL H132 C13 C14 109.470 3.000
CPL C13 C14 H141 109.470 3.000
CPL C13 C14 H142 109.470 3.000
CPL C13 C14 C15 111.000 3.000
CPL H141 C14 H142 107.900 3.000
CPL H141 C14 C15 109.470 3.000
CPL H142 C14 C15 109.470 3.000
CPL C14 C15 H151 109.470 3.000
CPL C14 C15 H152 109.470 3.000
CPL C14 C15 C16 111.000 3.000
CPL H151 C15 H152 107.900 3.000
CPL H151 C15 C16 109.470 3.000
CPL H152 C15 C16 109.470 3.000
CPL C15 C16 H161 109.470 3.000
CPL C15 C16 H162 109.470 3.000
CPL C15 C16 C17 111.000 3.000
CPL H161 C16 H162 107.900 3.000
CPL H161 C16 C17 109.470 3.000
CPL H162 C16 C17 109.470 3.000
CPL C16 C17 H171 109.470 3.000
CPL C16 C17 H172 109.470 3.000
CPL C16 C17 C18 111.000 3.000
CPL H171 C17 H172 107.900 3.000
CPL H171 C17 C18 109.470 3.000
CPL H172 C17 C18 109.470 3.000
CPL C17 C18 H181 109.470 3.000
CPL C17 C18 H182 109.470 3.000
CPL C17 C18 C19 111.000 3.000
CPL H181 C18 H182 107.900 3.000
CPL H181 C18 C19 109.470 3.000
CPL H182 C18 C19 109.470 3.000
CPL C18 C19 H191 109.470 3.000
CPL C18 C19 H192 109.470 3.000
CPL C18 C19 C20 111.000 3.000
CPL H191 C19 H192 107.900 3.000
CPL H191 C19 C20 109.470 3.000
CPL H192 C19 C20 109.470 3.000
CPL C19 C20 H201 109.470 3.000
CPL C19 C20 H202 109.470 3.000
CPL C19 C20 C21 111.000 3.000
CPL H201 C20 H202 107.900 3.000
CPL H201 C20 C21 109.470 3.000
CPL H202 C20 C21 109.470 3.000
CPL C20 C21 H211 109.470 3.000
CPL C20 C21 H212 109.470 3.000
CPL C20 C21 C22 111.000 3.000
CPL H211 C21 H212 107.900 3.000
CPL H211 C21 C22 109.470 3.000
CPL H212 C21 C22 109.470 3.000
CPL C21 C22 H221 109.470 3.000
CPL C21 C22 H222 109.470 3.000
CPL C21 C22 C23 111.000 3.000
CPL H221 C22 H222 107.900 3.000
CPL H221 C22 C23 109.470 3.000
CPL H222 C22 C23 109.470 3.000
CPL C22 C23 H231 109.470 3.000
CPL C22 C23 H232 109.470 3.000
CPL C22 C23 C24 111.000 3.000
CPL H231 C23 H232 107.900 3.000
CPL H231 C23 C24 109.470 3.000
CPL H232 C23 C24 109.470 3.000
CPL C23 C24 H241 109.470 3.000
CPL C23 C24 H242 109.470 3.000
CPL C23 C24 C25 111.000 3.000
CPL H241 C24 H242 107.900 3.000
CPL H241 C24 C25 109.470 3.000
CPL H242 C24 C25 109.470 3.000
CPL C24 C25 H251 109.470 3.000
CPL C24 C25 H252 109.470 3.000
CPL C24 C25 C26 111.000 3.000
CPL H251 C25 H252 107.900 3.000
CPL H251 C25 C26 109.470 3.000
CPL H252 C25 C26 109.470 3.000
CPL C25 C26 H263 109.470 3.000
CPL C25 C26 H262 109.470 3.000
CPL C25 C26 H261 109.470 3.000
CPL H263 C26 H262 109.470 3.000
CPL H263 C26 H261 109.470 3.000
CPL H262 C26 H261 109.470 3.000
CPL C2 O2 C31 111.800 3.000
CPL O2 C31 O31 119.000 3.000
CPL O2 C31 C32 120.000 3.000
CPL O31 C31 C32 120.500 3.000
CPL C31 C32 H321 109.470 3.000
CPL C31 C32 H322 109.470 3.000
CPL C31 C32 C33 109.470 3.000
CPL H321 C32 H322 107.900 3.000
CPL H321 C32 C33 109.470 3.000
CPL H322 C32 C33 109.470 3.000
CPL C32 C33 H331 109.470 3.000
CPL C32 C33 H332 109.470 3.000
CPL C32 C33 C34 111.000 3.000
CPL H331 C33 H332 107.900 3.000
CPL H331 C33 C34 109.470 3.000
CPL H332 C33 C34 109.470 3.000
CPL C33 C34 H341 109.470 3.000
CPL C33 C34 H342 109.470 3.000
CPL C33 C34 C35 111.000 3.000
CPL H341 C34 H342 107.900 3.000
CPL H341 C34 C35 109.470 3.000
CPL H342 C34 C35 109.470 3.000
CPL C34 C35 H351 109.470 3.000
CPL C34 C35 H352 109.470 3.000
CPL C34 C35 C36 111.000 3.000
CPL H351 C35 H352 107.900 3.000
CPL H351 C35 C36 109.470 3.000
CPL H352 C35 C36 109.470 3.000
CPL C35 C36 H361 109.470 3.000
CPL C35 C36 H362 109.470 3.000
CPL C35 C36 C37 111.000 3.000
CPL H361 C36 H362 107.900 3.000
CPL H361 C36 C37 109.470 3.000
CPL H362 C36 C37 109.470 3.000
CPL C36 C37 H371 109.470 3.000
CPL C36 C37 H372 109.470 3.000
CPL C36 C37 C38 111.000 3.000
CPL H371 C37 H372 107.900 3.000
CPL H371 C37 C38 109.470 3.000
CPL H372 C37 C38 109.470 3.000
CPL C37 C38 H381 109.470 3.000
CPL C37 C38 H382 109.470 3.000
CPL C37 C38 C39 109.470 3.000
CPL H381 C38 H382 107.900 3.000
CPL H381 C38 C39 109.470 3.000
CPL H382 C38 C39 109.470 3.000
CPL C38 C39 H39 120.000 3.000
CPL C38 C39 C40 120.000 3.000
CPL H39 C39 C40 120.000 3.000
CPL C39 C40 H40 120.000 3.000
CPL C39 C40 C41 120.000 3.000
CPL H40 C40 C41 120.000 3.000
CPL C40 C41 H411 109.470 3.000
CPL C40 C41 H412 109.470 3.000
CPL C40 C41 C42 109.470 3.000
CPL H411 C41 H412 107.900 3.000
CPL H411 C41 C42 109.470 3.000
CPL H412 C41 C42 109.470 3.000
CPL C41 C42 H42 120.000 3.000
CPL C41 C42 C43 120.000 3.000
CPL H42 C42 C43 120.000 3.000
CPL C42 C43 H43 120.000 3.000
CPL C42 C43 C44 120.000 3.000
CPL H43 C43 C44 120.000 3.000
CPL C43 C44 H441 109.470 3.000
CPL C43 C44 H442 109.470 3.000
CPL C43 C44 C45 109.470 3.000
CPL H441 C44 H442 107.900 3.000
CPL H441 C44 C45 109.470 3.000
CPL H442 C44 C45 109.470 3.000
CPL C44 C45 H451 109.470 3.000
CPL C44 C45 H452 109.470 3.000
CPL C44 C45 C46 111.000 3.000
CPL H451 C45 H452 107.900 3.000
CPL H451 C45 C46 109.470 3.000
CPL H452 C45 C46 109.470 3.000
CPL C45 C46 H461 109.470 3.000
CPL C45 C46 H462 109.470 3.000
CPL C45 C46 C47 111.000 3.000
CPL H461 C46 H462 107.900 3.000
CPL H461 C46 C47 109.470 3.000
CPL H462 C46 C47 109.470 3.000
CPL C46 C47 H471 109.470 3.000
CPL C46 C47 H472 109.470 3.000
CPL C46 C47 C48 111.000 3.000
CPL H471 C47 H472 107.900 3.000
CPL H471 C47 C48 109.470 3.000
CPL H472 C47 C48 109.470 3.000
CPL C47 C48 H483 109.470 3.000
CPL C47 C48 H482 109.470 3.000
CPL C47 C48 H481 109.470 3.000
CPL H483 C48 H482 109.470 3.000
CPL H483 C48 H481 109.470 3.000
CPL H482 C48 H481 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
CPL var_1 O2P P O4P C4 -55.032 20.000 1
CPL var_2 P O4P C4 C5 -179.965 20.000 1
CPL var_3 O4P C4 C5 N 68.060 20.000 3
CPL var_4 C4 C5 N C6 61.867 20.000 1
CPL var_5 C5 N C8 HC81 70.124 20.000 1
CPL var_6 C5 N C7 HC71 60.030 20.000 1
CPL var_7 C5 N C6 HC61 60.064 20.000 1
CPL var_8 O2P P O3P C1 54.982 20.000 1
CPL var_9 P O3P C1 C2 179.986 20.000 1
CPL var_10 O3P C1 C2 O2 68.229 20.000 3
CPL var_11 C1 C2 C3 O3 55.027 20.000 3
CPL var_12 C2 C3 O3 C11 -179.994 20.000 1
CPL var_13 C3 O3 C11 C12 179.931 20.000 1
CPL var_14 O3 C11 C12 C13 179.989 20.000 3
CPL var_15 C11 C12 C13 C14 -179.969 20.000 3
CPL var_16 C12 C13 C14 C15 -179.985 20.000 3
CPL var_17 C13 C14 C15 C16 180.000 20.000 3
CPL var_18 C14 C15 C16 C17 179.985 20.000 3
CPL var_19 C15 C16 C17 C18 179.965 20.000 3
CPL var_20 C16 C17 C18 C19 -179.981 20.000 3
CPL var_21 C17 C18 C19 C20 -179.946 20.000 3
CPL var_22 C18 C19 C20 C21 180.000 20.000 3
CPL var_23 C19 C20 C21 C22 179.981 20.000 3
CPL var_24 C20 C21 C22 C23 179.981 20.000 3
CPL var_25 C21 C22 C23 C24 179.965 20.000 3
CPL var_26 C22 C23 C24 C25 -179.981 20.000 3
CPL var_27 C23 C24 C25 C26 -179.946 20.000 3
CPL var_28 C24 C25 C26 H261 179.988 20.000 3
CPL var_29 C1 C2 O2 C31 88.951 20.000 1
CPL var_30 C2 O2 C31 C32 179.999 20.000 1
CPL var_31 O2 C31 C32 C33 179.980 20.000 3
CPL var_32 C31 C32 C33 C34 -179.977 20.000 3
CPL var_33 C32 C33 C34 C35 180.000 20.000 3
CPL var_34 C33 C34 C35 C36 180.000 20.000 3
CPL var_35 C34 C35 C36 C37 -179.969 20.000 3
CPL var_36 C35 C36 C37 C38 180.000 20.000 3
CPL var_37 C36 C37 C38 C39 179.958 20.000 3
CPL var_38 C37 C38 C39 C40 127.562 20.000 1
CPL CONST_1 C38 C39 C40 C41 7.830 0.000 0
CPL var_39 C39 C40 C41 C42 126.723 20.000 1
CPL var_40 C40 C41 C42 C43 126.754 20.000 1
CPL CONST_2 C41 C42 C43 C44 7.893 0.000 0
CPL var_41 C42 C43 C44 C45 126.701 20.000 1
CPL var_42 C43 C44 C45 C46 179.988 20.000 3
CPL var_43 C44 C45 C46 C47 -179.956 20.000 3
CPL var_44 C45 C46 C47 C48 180.000 20.000 3
CPL var_45 C46 C47 C48 H481 -60.017 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
CPL chir_01 C2 C1 C3 O2 negativ
CPL 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
CPL plan-1 C11 0.020
CPL plan-1 C12 0.020
CPL plan-1 O3 0.020
CPL plan-1 O11 0.020
CPL plan-2 C31 0.020
CPL plan-2 C32 0.020
CPL plan-2 O2 0.020
CPL plan-2 O31 0.020
CPL plan-3 C39 0.020
CPL plan-3 C38 0.020
CPL plan-3 C40 0.020
CPL plan-3 H39 0.020
CPL plan-3 C41 0.020
CPL plan-3 H40 0.020
CPL plan-4 C42 0.020
CPL plan-4 C41 0.020
CPL plan-4 C43 0.020
CPL plan-4 H42 0.020
CPL plan-4 C44 0.020
CPL plan-4 H43 0.020
# ------------------------------------------------------
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