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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
PLD PLD 'DIUNDECYL PHOSPHATIDYL CHOLINE ' non-polymer 160 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLD
#
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
PLD O2P O OP -0.500 0.000 0.000 0.000
PLD P P P 0.000 -0.320 0.564 1.334
PLD O1P O OP -0.500 0.853 1.310 1.850
PLD O4P O O2 0.000 -0.685 -0.631 2.349
PLD C4 C CH2 0.000 0.502 -1.411 2.511
PLD H41 H H 0.000 1.296 -0.783 2.919
PLD H42 H H 0.000 0.812 -1.806 1.541
PLD C5 C CH2 0.000 0.223 -2.571 3.469
PLD H51 H H 0.000 -0.197 -2.181 4.399
PLD H52 H H 0.000 1.155 -3.097 3.685
PLD N N NT 1.000 -0.733 -3.499 2.850
PLD C8 C CH3 0.000 -2.029 -2.828 2.683
PLD H83 H H 0.000 -2.764 -3.542 2.416
PLD H82 H H 0.000 -2.305 -2.361 3.592
PLD H81 H H 0.000 -1.953 -2.098 1.920
PLD C7 C CH3 0.000 -0.899 -4.677 3.711
PLD H73 H H 0.000 -1.588 -5.346 3.265
PLD H72 H H 0.000 0.035 -5.161 3.832
PLD H71 H H 0.000 -1.265 -4.374 4.658
PLD C6 C CH3 0.000 -0.227 -3.919 1.537
PLD H63 H H 0.000 -0.916 -4.588 1.090
PLD H62 H H 0.000 -0.107 -3.069 0.916
PLD H61 H H 0.000 0.707 -4.403 1.657
PLD O3P O O2 0.000 -1.578 1.561 1.206
PLD C1 C CH2 0.000 -1.155 2.657 0.392
PLD H11 H H 0.000 -0.853 2.285 -0.589
PLD H12 H H 0.000 -0.308 3.157 0.867
PLD C2 C CH1 0.000 -2.310 3.648 0.230
PLD H2 H H 0.000 -1.937 4.538 -0.296
PLD O2 O O2 -0.500 -3.392 3.021 -0.597
PLD "C'" C C 0.000 -3.427 3.099 -1.845
PLD "O'" O O -0.500 -2.532 3.720 -2.459
PLD "C1'" C CH2 0.000 -4.550 2.443 -2.609
PLD "H1'1" H H 0.000 -5.504 2.868 -2.290
PLD "H1'2" H H 0.000 -4.546 1.369 -2.410
PLD "C2'" C CH2 0.000 -4.356 2.686 -4.108
PLD "H2'1" H H 0.000 -3.401 2.262 -4.424
PLD "H2'2" H H 0.000 -4.359 3.760 -4.305
PLD "C3'" C CH2 0.000 -5.494 2.021 -4.883
PLD "H3'1" H H 0.000 -6.448 2.446 -4.564
PLD "H3'2" H H 0.000 -5.490 0.947 -4.683
PLD "C4'" C CH2 0.000 -5.302 2.264 -6.381
PLD "H4'1" H H 0.000 -4.347 1.839 -6.697
PLD "H4'2" H H 0.000 -5.305 3.338 -6.577
PLD "C5'" C CH2 0.000 -6.440 1.598 -7.157
PLD "H5'1" H H 0.000 -7.394 2.023 -6.838
PLD "H5'2" H H 0.000 -6.436 0.525 -6.958
PLD "C6'" C CH2 0.000 -6.247 1.842 -8.655
PLD "H6'1" H H 0.000 -5.292 1.417 -8.972
PLD "H6'2" H H 0.000 -6.250 2.916 -8.852
PLD "C7'" C CH2 0.000 -7.385 1.175 -9.430
PLD "H7'1" H H 0.000 -8.340 1.599 -9.111
PLD "H7'2" H H 0.000 -7.381 0.101 -9.231
PLD "C8'" C CH2 0.000 -7.192 1.419 -10.929
PLD "H8'1" H H 0.000 -6.237 0.996 -11.246
PLD "H8'2" H H 0.000 -7.196 2.493 -11.125
PLD "C9'" C CH2 0.000 -8.331 0.753 -11.704
PLD "H9'1" H H 0.000 -9.285 1.177 -11.385
PLD "H9'2" H H 0.000 -8.327 -0.321 -11.505
PLD "CA'" C CH2 0.000 -8.138 0.996 -13.203
PLD "HT'1" H H 0.000 -7.183 0.571 -13.520
PLD "HT'2" H H 0.000 -8.141 2.070 -13.400
PLD "CB'" C CH2 0.000 -9.276 0.330 -13.978
PLD "HE'1" H H 0.000 -10.230 0.755 -13.659
PLD "HE'2" H H 0.000 -9.272 -0.743 -13.779
PLD "CC'" C CH2 0.000 -9.082 0.573 -15.476
PLD "HA'1" H H 0.000 -8.128 0.149 -15.792
PLD "HA'2" H H 0.000 -9.085 1.648 -15.673
PLD "CD'" C CH2 0.000 -10.221 -0.092 -16.252
PLD "HB'1" H H 0.000 -11.175 0.333 -15.933
PLD "HB'2" H H 0.000 -10.218 -1.166 -16.053
PLD "CE'" C CH2 0.000 -10.028 0.151 -17.750
PLD "HC'1" H H 0.000 -9.073 -0.274 -18.066
PLD "HC'2" H H 0.000 -10.031 1.225 -17.947
PLD "CF'" C CH2 0.000 -11.167 -0.514 -18.526
PLD "HD'1" H H 0.000 -12.121 -0.089 -18.207
PLD "HD'2" H H 0.000 -11.164 -1.588 -18.327
PLD "CG'" C CH2 0.000 -10.974 -0.271 -20.024
PLD "HF'1" H H 0.000 -10.019 -0.696 -20.341
PLD "HF'2" H H 0.000 -10.977 0.803 -20.221
PLD "CH'" C CH2 0.000 -12.113 -0.937 -20.799
PLD "HG'1" H H 0.000 -13.067 -0.512 -20.480
PLD "HG'2" H H 0.000 -12.109 -2.011 -20.600
PLD "CI'" C CH2 0.000 -11.920 -0.694 -22.298
PLD "HH'1" H H 0.000 -10.964 -1.118 -22.614
PLD "HH'2" H H 0.000 -11.923 0.380 -22.495
PLD "CJ'" C CH2 0.000 -13.057 -1.360 -23.073
PLD "HI'1" H H 0.000 -14.012 -0.936 -22.754
PLD "HI'2" H H 0.000 -13.053 -2.434 -22.874
PLD "CK'" C CH3 0.000 -12.864 -1.117 -24.572
PLD "HJ'3" H H 0.000 -11.938 -1.529 -24.884
PLD "HJ'2" H H 0.000 -13.651 -1.577 -25.113
PLD "HJ'1" H H 0.000 -12.867 -0.075 -24.768
PLD C3 C CH2 0.000 -2.814 4.073 1.610
PLD H31 H H 0.000 -3.681 4.720 1.465
PLD H32 H H 0.000 -2.017 4.638 2.099
PLD O3 O O2 -0.500 -3.198 2.904 2.467
PLD CB C C 0.000 -3.635 3.027 3.633
PLD OB O O -0.500 -3.768 4.165 4.134
PLD C1B C CH2 0.000 -4.001 1.803 4.433
PLD H1A1 H H 0.000 -3.120 1.167 4.545
PLD H1A2 H H 0.000 -4.785 1.250 3.912
PLD C2B C CH2 0.000 -4.505 2.228 5.814
PLD H2A1 H H 0.000 -5.384 2.865 5.699
PLD H2A2 H H 0.000 -3.720 2.783 6.332
PLD C3B C CH2 0.000 -4.876 0.986 6.626
PLD H3A1 H H 0.000 -3.995 0.350 6.739
PLD H3A2 H H 0.000 -5.659 0.432 6.106
PLD C4B C CH2 0.000 -5.380 1.412 8.006
PLD H4A1 H H 0.000 -6.260 2.049 7.891
PLD H4A2 H H 0.000 -4.596 1.967 8.524
PLD C5B C CH2 0.000 -5.751 0.170 8.819
PLD H5A1 H H 0.000 -4.871 -0.466 8.932
PLD H5A2 H H 0.000 -6.535 -0.385 8.299
PLD C6B C CH2 0.000 -6.255 0.595 10.199
PLD H6A1 H H 0.000 -7.134 1.232 10.084
PLD H6A2 H H 0.000 -5.470 1.149 10.718
PLD C7B C CH2 0.000 -6.626 -0.646 11.012
PLD H7A1 H H 0.000 -5.746 -1.283 11.124
PLD H7A2 H H 0.000 -7.410 -1.200 10.491
PLD C8B C CH2 0.000 -7.130 -0.222 12.393
PLD H8A1 H H 0.000 -8.010 0.416 12.278
PLD H8A2 H H 0.000 -6.346 0.333 12.911
PLD C9B C CH2 0.000 -7.501 -1.464 13.205
PLD H9A1 H H 0.000 -6.621 -2.100 13.319
PLD H9A2 H H 0.000 -8.285 -2.018 12.685
PLD CAA C CH2 0.000 -8.006 -1.038 14.585
PLD HTA1 H H 0.000 -8.885 -0.401 14.470
PLD HTA2 H H 0.000 -7.221 -0.483 15.104
PLD CBA C CH2 0.000 -8.377 -2.280 15.399
PLD HEA1 H H 0.000 -7.496 -2.916 15.512
PLD HEA2 H H 0.000 -9.160 -2.834 14.878
PLD CCA C CH2 0.000 -8.881 -1.855 16.779
PLD HAA1 H H 0.000 -9.760 -1.218 16.664
PLD HAA2 H H 0.000 -8.096 -1.300 17.297
PLD CDA C CH2 0.000 -9.252 -3.097 17.591
PLD HBA1 H H 0.000 -8.371 -3.734 17.704
PLD HBA2 H H 0.000 -10.036 -3.651 17.071
PLD CEA C CH2 0.000 -9.756 -2.671 18.972
PLD HCA1 H H 0.000 -10.636 -2.034 18.857
PLD HCA2 H H 0.000 -8.971 -2.117 19.491
PLD CFA C CH2 0.000 -10.127 -3.913 19.785
PLD HDA1 H H 0.000 -9.247 -4.550 19.897
PLD HDA2 H H 0.000 -10.911 -4.468 19.264
PLD CGA C CH2 0.000 -10.631 -3.489 21.165
PLD HFA1 H H 0.000 -11.510 -2.851 21.049
PLD HFA2 H H 0.000 -9.846 -2.933 21.683
PLD CHA C CH2 0.000 -11.002 -4.730 21.978
PLD HGA1 H H 0.000 -10.122 -5.366 22.091
PLD HGA2 H H 0.000 -11.786 -5.284 21.457
PLD CIA C CH2 0.000 -11.507 -4.305 23.358
PLD HHA1 H H 0.000 -12.386 -3.668 23.243
PLD HHA2 H H 0.000 -10.722 -3.750 23.877
PLD CJA C CH2 0.000 -11.877 -5.547 24.170
PLD HIA1 H H 0.000 -10.997 -6.183 24.283
PLD HIA2 H H 0.000 -12.661 -6.101 23.650
PLD CKA C CH3 0.000 -12.382 -5.121 25.551
PLD HJA3 H H 0.000 -12.640 -5.980 26.118
PLD HJA2 H H 0.000 -11.622 -4.583 26.059
PLD HJA1 H H 0.000 -13.236 -4.502 25.444
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
PLD O2P n/a P START
PLD P O2P O3P .
PLD O1P P . .
PLD O4P P C4 .
PLD C4 O4P C5 .
PLD H41 C4 . .
PLD H42 C4 . .
PLD C5 C4 N .
PLD H51 C5 . .
PLD H52 C5 . .
PLD N C5 C6 .
PLD C8 N H81 .
PLD H83 C8 . .
PLD H82 C8 . .
PLD H81 C8 . .
PLD C7 N H71 .
PLD H73 C7 . .
PLD H72 C7 . .
PLD H71 C7 . .
PLD C6 N H61 .
PLD H63 C6 . .
PLD H62 C6 . .
PLD H61 C6 . .
PLD O3P P C1 .
PLD C1 O3P C2 .
PLD H11 C1 . .
PLD H12 C1 . .
PLD C2 C1 C3 .
PLD H2 C2 . .
PLD O2 C2 "C'" .
PLD "C'" O2 "C1'" .
PLD "O'" "C'" . .
PLD "C1'" "C'" "C2'" .
PLD "H1'1" "C1'" . .
PLD "H1'2" "C1'" . .
PLD "C2'" "C1'" "C3'" .
PLD "H2'1" "C2'" . .
PLD "H2'2" "C2'" . .
PLD "C3'" "C2'" "C4'" .
PLD "H3'1" "C3'" . .
PLD "H3'2" "C3'" . .
PLD "C4'" "C3'" "C5'" .
PLD "H4'1" "C4'" . .
PLD "H4'2" "C4'" . .
PLD "C5'" "C4'" "C6'" .
PLD "H5'1" "C5'" . .
PLD "H5'2" "C5'" . .
PLD "C6'" "C5'" "C7'" .
PLD "H6'1" "C6'" . .
PLD "H6'2" "C6'" . .
PLD "C7'" "C6'" "C8'" .
PLD "H7'1" "C7'" . .
PLD "H7'2" "C7'" . .
PLD "C8'" "C7'" "C9'" .
PLD "H8'1" "C8'" . .
PLD "H8'2" "C8'" . .
PLD "C9'" "C8'" "CA'" .
PLD "H9'1" "C9'" . .
PLD "H9'2" "C9'" . .
PLD "CA'" "C9'" "CB'" .
PLD "HT'1" "CA'" . .
PLD "HT'2" "CA'" . .
PLD "CB'" "CA'" "CC'" .
PLD "HE'1" "CB'" . .
PLD "HE'2" "CB'" . .
PLD "CC'" "CB'" "CD'" .
PLD "HA'1" "CC'" . .
PLD "HA'2" "CC'" . .
PLD "CD'" "CC'" "CE'" .
PLD "HB'1" "CD'" . .
PLD "HB'2" "CD'" . .
PLD "CE'" "CD'" "CF'" .
PLD "HC'1" "CE'" . .
PLD "HC'2" "CE'" . .
PLD "CF'" "CE'" "CG'" .
PLD "HD'1" "CF'" . .
PLD "HD'2" "CF'" . .
PLD "CG'" "CF'" "CH'" .
PLD "HF'1" "CG'" . .
PLD "HF'2" "CG'" . .
PLD "CH'" "CG'" "CI'" .
PLD "HG'1" "CH'" . .
PLD "HG'2" "CH'" . .
PLD "CI'" "CH'" "CJ'" .
PLD "HH'1" "CI'" . .
PLD "HH'2" "CI'" . .
PLD "CJ'" "CI'" "CK'" .
PLD "HI'1" "CJ'" . .
PLD "HI'2" "CJ'" . .
PLD "CK'" "CJ'" "HJ'1" .
PLD "HJ'3" "CK'" . .
PLD "HJ'2" "CK'" . .
PLD "HJ'1" "CK'" . .
PLD C3 C2 O3 .
PLD H31 C3 . .
PLD H32 C3 . .
PLD O3 C3 CB .
PLD CB O3 C1B .
PLD OB CB . .
PLD C1B CB C2B .
PLD H1A1 C1B . .
PLD H1A2 C1B . .
PLD C2B C1B C3B .
PLD H2A1 C2B . .
PLD H2A2 C2B . .
PLD C3B C2B C4B .
PLD H3A1 C3B . .
PLD H3A2 C3B . .
PLD C4B C3B C5B .
PLD H4A1 C4B . .
PLD H4A2 C4B . .
PLD C5B C4B C6B .
PLD H5A1 C5B . .
PLD H5A2 C5B . .
PLD C6B C5B C7B .
PLD H6A1 C6B . .
PLD H6A2 C6B . .
PLD C7B C6B C8B .
PLD H7A1 C7B . .
PLD H7A2 C7B . .
PLD C8B C7B C9B .
PLD H8A1 C8B . .
PLD H8A2 C8B . .
PLD C9B C8B CAA .
PLD H9A1 C9B . .
PLD H9A2 C9B . .
PLD CAA C9B CBA .
PLD HTA1 CAA . .
PLD HTA2 CAA . .
PLD CBA CAA CCA .
PLD HEA1 CBA . .
PLD HEA2 CBA . .
PLD CCA CBA CDA .
PLD HAA1 CCA . .
PLD HAA2 CCA . .
PLD CDA CCA CEA .
PLD HBA1 CDA . .
PLD HBA2 CDA . .
PLD CEA CDA CFA .
PLD HCA1 CEA . .
PLD HCA2 CEA . .
PLD CFA CEA CGA .
PLD HDA1 CFA . .
PLD HDA2 CFA . .
PLD CGA CFA CHA .
PLD HFA1 CGA . .
PLD HFA2 CGA . .
PLD CHA CGA CIA .
PLD HGA1 CHA . .
PLD HGA2 CHA . .
PLD CIA CHA CJA .
PLD HHA1 CIA . .
PLD HHA2 CIA . .
PLD CJA CIA CKA .
PLD HIA1 CJA . .
PLD HIA2 CJA . .
PLD CKA CJA HJA1 .
PLD HJA3 CKA . .
PLD HJA2 CKA . .
PLD HJA1 CKA . 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
PLD C2 C1 single 1.524 0.020
PLD C1 O3P single 1.426 0.020
PLD H11 C1 single 1.092 0.020
PLD H12 C1 single 1.092 0.020
PLD C3 C2 single 1.524 0.020
PLD O2 C2 single 1.426 0.020
PLD H2 C2 single 1.099 0.020
PLD O3 C3 single 1.426 0.020
PLD H31 C3 single 1.092 0.020
PLD H32 C3 single 1.092 0.020
PLD C5 C4 single 1.524 0.020
PLD C4 O4P single 1.426 0.020
PLD H41 C4 single 1.092 0.020
PLD H42 C4 single 1.092 0.020
PLD N C5 single 1.469 0.020
PLD H51 C5 single 1.092 0.020
PLD H52 C5 single 1.092 0.020
PLD C6 N single 1.469 0.020
PLD H61 C6 single 1.059 0.020
PLD H62 C6 single 1.059 0.020
PLD H63 C6 single 1.059 0.020
PLD C7 N single 1.469 0.020
PLD H71 C7 single 1.059 0.020
PLD H72 C7 single 1.059 0.020
PLD H73 C7 single 1.059 0.020
PLD C8 N single 1.469 0.020
PLD H81 C8 single 1.059 0.020
PLD H82 C8 single 1.059 0.020
PLD H83 C8 single 1.059 0.020
PLD "C1'" "C'" single 1.510 0.020
PLD "O'" "C'" deloc 1.220 0.020
PLD "C'" O2 deloc 1.454 0.020
PLD "C2'" "C1'" single 1.524 0.020
PLD "H1'1" "C1'" single 1.092 0.020
PLD "H1'2" "C1'" single 1.092 0.020
PLD "C3'" "C2'" single 1.524 0.020
PLD "H2'1" "C2'" single 1.092 0.020
PLD "H2'2" "C2'" single 1.092 0.020
PLD "C4'" "C3'" single 1.524 0.020
PLD "H3'1" "C3'" single 1.092 0.020
PLD "H3'2" "C3'" single 1.092 0.020
PLD "C5'" "C4'" single 1.524 0.020
PLD "H4'1" "C4'" single 1.092 0.020
PLD "H4'2" "C4'" single 1.092 0.020
PLD "C6'" "C5'" single 1.524 0.020
PLD "H5'1" "C5'" single 1.092 0.020
PLD "H5'2" "C5'" single 1.092 0.020
PLD "C7'" "C6'" single 1.524 0.020
PLD "H6'1" "C6'" single 1.092 0.020
PLD "H6'2" "C6'" single 1.092 0.020
PLD "C8'" "C7'" single 1.524 0.020
PLD "H7'1" "C7'" single 1.092 0.020
PLD "H7'2" "C7'" single 1.092 0.020
PLD "C9'" "C8'" single 1.524 0.020
PLD "H8'1" "C8'" single 1.092 0.020
PLD "H8'2" "C8'" single 1.092 0.020
PLD "CA'" "C9'" single 1.524 0.020
PLD "H9'1" "C9'" single 1.092 0.020
PLD "H9'2" "C9'" single 1.092 0.020
PLD "CB'" "CA'" single 1.524 0.020
PLD "HT'1" "CA'" single 1.092 0.020
PLD "HT'2" "CA'" single 1.092 0.020
PLD "CC'" "CB'" single 1.524 0.020
PLD "HE'1" "CB'" single 1.092 0.020
PLD "HE'2" "CB'" single 1.092 0.020
PLD C1B CB single 1.510 0.020
PLD OB CB deloc 1.220 0.020
PLD CB O3 deloc 1.454 0.020
PLD C2B C1B single 1.524 0.020
PLD H1A1 C1B single 1.092 0.020
PLD H1A2 C1B single 1.092 0.020
PLD C3B C2B single 1.524 0.020
PLD H2A1 C2B single 1.092 0.020
PLD H2A2 C2B single 1.092 0.020
PLD C4B C3B single 1.524 0.020
PLD H3A1 C3B single 1.092 0.020
PLD H3A2 C3B single 1.092 0.020
PLD C5B C4B single 1.524 0.020
PLD H4A1 C4B single 1.092 0.020
PLD H4A2 C4B single 1.092 0.020
PLD C6B C5B single 1.524 0.020
PLD H5A1 C5B single 1.092 0.020
PLD H5A2 C5B single 1.092 0.020
PLD C7B C6B single 1.524 0.020
PLD H6A1 C6B single 1.092 0.020
PLD H6A2 C6B single 1.092 0.020
PLD C8B C7B single 1.524 0.020
PLD H7A1 C7B single 1.092 0.020
PLD H7A2 C7B single 1.092 0.020
PLD C9B C8B single 1.524 0.020
PLD H8A1 C8B single 1.092 0.020
PLD H8A2 C8B single 1.092 0.020
PLD CAA C9B single 1.524 0.020
PLD H9A1 C9B single 1.092 0.020
PLD H9A2 C9B single 1.092 0.020
PLD CBA CAA single 1.524 0.020
PLD HTA1 CAA single 1.092 0.020
PLD HTA2 CAA single 1.092 0.020
PLD CCA CBA single 1.524 0.020
PLD HEA1 CBA single 1.092 0.020
PLD HEA2 CBA single 1.092 0.020
PLD O1P P deloc 1.510 0.020
PLD P O2P deloc 1.510 0.020
PLD O3P P single 1.610 0.020
PLD O4P P single 1.610 0.020
PLD "CD'" "CC'" single 1.524 0.020
PLD "HA'1" "CC'" single 1.092 0.020
PLD "HA'2" "CC'" single 1.092 0.020
PLD "CE'" "CD'" single 1.524 0.020
PLD "HB'1" "CD'" single 1.092 0.020
PLD "HB'2" "CD'" single 1.092 0.020
PLD "CF'" "CE'" single 1.524 0.020
PLD "HC'1" "CE'" single 1.092 0.020
PLD "HC'2" "CE'" single 1.092 0.020
PLD "CG'" "CF'" single 1.524 0.020
PLD "HD'1" "CF'" single 1.092 0.020
PLD "HD'2" "CF'" single 1.092 0.020
PLD "CH'" "CG'" single 1.524 0.020
PLD "HF'1" "CG'" single 1.092 0.020
PLD "HF'2" "CG'" single 1.092 0.020
PLD "CI'" "CH'" single 1.524 0.020
PLD "HG'1" "CH'" single 1.092 0.020
PLD "HG'2" "CH'" single 1.092 0.020
PLD "CJ'" "CI'" single 1.524 0.020
PLD "HH'1" "CI'" single 1.092 0.020
PLD "HH'2" "CI'" single 1.092 0.020
PLD "CK'" "CJ'" single 1.513 0.020
PLD "HI'1" "CJ'" single 1.092 0.020
PLD "HI'2" "CJ'" single 1.092 0.020
PLD "HJ'1" "CK'" single 1.059 0.020
PLD "HJ'2" "CK'" single 1.059 0.020
PLD "HJ'3" "CK'" single 1.059 0.020
PLD CDA CCA single 1.524 0.020
PLD HAA1 CCA single 1.092 0.020
PLD HAA2 CCA single 1.092 0.020
PLD CEA CDA single 1.524 0.020
PLD HBA1 CDA single 1.092 0.020
PLD HBA2 CDA single 1.092 0.020
PLD CFA CEA single 1.524 0.020
PLD HCA1 CEA single 1.092 0.020
PLD HCA2 CEA single 1.092 0.020
PLD CGA CFA single 1.524 0.020
PLD HDA1 CFA single 1.092 0.020
PLD HDA2 CFA single 1.092 0.020
PLD CHA CGA single 1.524 0.020
PLD HFA1 CGA single 1.092 0.020
PLD HFA2 CGA single 1.092 0.020
PLD CIA CHA single 1.524 0.020
PLD HGA1 CHA single 1.092 0.020
PLD HGA2 CHA single 1.092 0.020
PLD CJA CIA single 1.524 0.020
PLD HHA1 CIA single 1.092 0.020
PLD HHA2 CIA single 1.092 0.020
PLD CKA CJA single 1.513 0.020
PLD HIA1 CJA single 1.092 0.020
PLD HIA2 CJA single 1.092 0.020
PLD HJA1 CKA single 1.059 0.020
PLD HJA2 CKA single 1.059 0.020
PLD HJA3 CKA 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
PLD O2P P O1P 119.900 3.000
PLD O2P P O4P 108.200 3.000
PLD O2P P O3P 108.200 3.000
PLD O1P P O4P 108.200 3.000
PLD O1P P O3P 108.200 3.000
PLD O4P P O3P 102.600 3.000
PLD P O4P C4 120.500 3.000
PLD O4P C4 H41 109.470 3.000
PLD O4P C4 H42 109.470 3.000
PLD O4P C4 C5 109.470 3.000
PLD H41 C4 H42 107.900 3.000
PLD H41 C4 C5 109.470 3.000
PLD H42 C4 C5 109.470 3.000
PLD C4 C5 H51 109.470 3.000
PLD C4 C5 H52 109.470 3.000
PLD C4 C5 N 109.470 3.000
PLD H51 C5 H52 107.900 3.000
PLD H51 C5 N 109.470 3.000
PLD H52 C5 N 109.470 3.000
PLD C5 N C8 109.470 3.000
PLD C5 N C7 109.470 3.000
PLD C5 N C6 109.470 3.000
PLD C8 N C7 109.470 3.000
PLD C8 N C6 109.470 3.000
PLD C7 N C6 109.470 3.000
PLD N C8 H83 109.470 3.000
PLD N C8 H82 109.470 3.000
PLD N C8 H81 109.470 3.000
PLD H83 C8 H82 109.470 3.000
PLD H83 C8 H81 109.470 3.000
PLD H82 C8 H81 109.470 3.000
PLD N C7 H73 109.470 3.000
PLD N C7 H72 109.470 3.000
PLD N C7 H71 109.470 3.000
PLD H73 C7 H72 109.470 3.000
PLD H73 C7 H71 109.470 3.000
PLD H72 C7 H71 109.470 3.000
PLD N C6 H63 109.470 3.000
PLD N C6 H62 109.470 3.000
PLD N C6 H61 109.470 3.000
PLD H63 C6 H62 109.470 3.000
PLD H63 C6 H61 109.470 3.000
PLD H62 C6 H61 109.470 3.000
PLD P O3P C1 120.500 3.000
PLD O3P C1 H11 109.470 3.000
PLD O3P C1 H12 109.470 3.000
PLD O3P C1 C2 109.470 3.000
PLD H11 C1 H12 107.900 3.000
PLD H11 C1 C2 109.470 3.000
PLD H12 C1 C2 109.470 3.000
PLD C1 C2 H2 108.340 3.000
PLD C1 C2 O2 109.470 3.000
PLD C1 C2 C3 109.470 3.000
PLD H2 C2 O2 109.470 3.000
PLD H2 C2 C3 108.340 3.000
PLD O2 C2 C3 109.470 3.000
PLD C2 O2 "C'" 111.800 3.000
PLD O2 "C'" "O'" 119.000 3.000
PLD O2 "C'" "C1'" 120.000 3.000
PLD "O'" "C'" "C1'" 120.500 3.000
PLD "C'" "C1'" "H1'1" 109.470 3.000
PLD "C'" "C1'" "H1'2" 109.470 3.000
PLD "C'" "C1'" "C2'" 109.470 3.000
PLD "H1'1" "C1'" "H1'2" 107.900 3.000
PLD "H1'1" "C1'" "C2'" 109.470 3.000
PLD "H1'2" "C1'" "C2'" 109.470 3.000
PLD "C1'" "C2'" "H2'1" 109.470 3.000
PLD "C1'" "C2'" "H2'2" 109.470 3.000
PLD "C1'" "C2'" "C3'" 111.000 3.000
PLD "H2'1" "C2'" "H2'2" 107.900 3.000
PLD "H2'1" "C2'" "C3'" 109.470 3.000
PLD "H2'2" "C2'" "C3'" 109.470 3.000
PLD "C2'" "C3'" "H3'1" 109.470 3.000
PLD "C2'" "C3'" "H3'2" 109.470 3.000
PLD "C2'" "C3'" "C4'" 111.000 3.000
PLD "H3'1" "C3'" "H3'2" 107.900 3.000
PLD "H3'1" "C3'" "C4'" 109.470 3.000
PLD "H3'2" "C3'" "C4'" 109.470 3.000
PLD "C3'" "C4'" "H4'1" 109.470 3.000
PLD "C3'" "C4'" "H4'2" 109.470 3.000
PLD "C3'" "C4'" "C5'" 111.000 3.000
PLD "H4'1" "C4'" "H4'2" 107.900 3.000
PLD "H4'1" "C4'" "C5'" 109.470 3.000
PLD "H4'2" "C4'" "C5'" 109.470 3.000
PLD "C4'" "C5'" "H5'1" 109.470 3.000
PLD "C4'" "C5'" "H5'2" 109.470 3.000
PLD "C4'" "C5'" "C6'" 111.000 3.000
PLD "H5'1" "C5'" "H5'2" 107.900 3.000
PLD "H5'1" "C5'" "C6'" 109.470 3.000
PLD "H5'2" "C5'" "C6'" 109.470 3.000
PLD "C5'" "C6'" "H6'1" 109.470 3.000
PLD "C5'" "C6'" "H6'2" 109.470 3.000
PLD "C5'" "C6'" "C7'" 111.000 3.000
PLD "H6'1" "C6'" "H6'2" 107.900 3.000
PLD "H6'1" "C6'" "C7'" 109.470 3.000
PLD "H6'2" "C6'" "C7'" 109.470 3.000
PLD "C6'" "C7'" "H7'1" 109.470 3.000
PLD "C6'" "C7'" "H7'2" 109.470 3.000
PLD "C6'" "C7'" "C8'" 111.000 3.000
PLD "H7'1" "C7'" "H7'2" 107.900 3.000
PLD "H7'1" "C7'" "C8'" 109.470 3.000
PLD "H7'2" "C7'" "C8'" 109.470 3.000
PLD "C7'" "C8'" "H8'1" 109.470 3.000
PLD "C7'" "C8'" "H8'2" 109.470 3.000
PLD "C7'" "C8'" "C9'" 111.000 3.000
PLD "H8'1" "C8'" "H8'2" 107.900 3.000
PLD "H8'1" "C8'" "C9'" 109.470 3.000
PLD "H8'2" "C8'" "C9'" 109.470 3.000
PLD "C8'" "C9'" "H9'1" 109.470 3.000
PLD "C8'" "C9'" "H9'2" 109.470 3.000
PLD "C8'" "C9'" "CA'" 111.000 3.000
PLD "H9'1" "C9'" "H9'2" 107.900 3.000
PLD "H9'1" "C9'" "CA'" 109.470 3.000
PLD "H9'2" "C9'" "CA'" 109.470 3.000
PLD "C9'" "CA'" "HT'1" 109.470 3.000
PLD "C9'" "CA'" "HT'2" 109.470 3.000
PLD "C9'" "CA'" "CB'" 111.000 3.000
PLD "HT'1" "CA'" "HT'2" 107.900 3.000
PLD "HT'1" "CA'" "CB'" 109.470 3.000
PLD "HT'2" "CA'" "CB'" 109.470 3.000
PLD "CA'" "CB'" "HE'1" 109.470 3.000
PLD "CA'" "CB'" "HE'2" 109.470 3.000
PLD "CA'" "CB'" "CC'" 111.000 3.000
PLD "HE'1" "CB'" "HE'2" 107.900 3.000
PLD "HE'1" "CB'" "CC'" 109.470 3.000
PLD "HE'2" "CB'" "CC'" 109.470 3.000
PLD "CB'" "CC'" "HA'1" 109.470 3.000
PLD "CB'" "CC'" "HA'2" 109.470 3.000
PLD "CB'" "CC'" "CD'" 111.000 3.000
PLD "HA'1" "CC'" "HA'2" 107.900 3.000
PLD "HA'1" "CC'" "CD'" 109.470 3.000
PLD "HA'2" "CC'" "CD'" 109.470 3.000
PLD "CC'" "CD'" "HB'1" 109.470 3.000
PLD "CC'" "CD'" "HB'2" 109.470 3.000
PLD "CC'" "CD'" "CE'" 111.000 3.000
PLD "HB'1" "CD'" "HB'2" 107.900 3.000
PLD "HB'1" "CD'" "CE'" 109.470 3.000
PLD "HB'2" "CD'" "CE'" 109.470 3.000
PLD "CD'" "CE'" "HC'1" 109.470 3.000
PLD "CD'" "CE'" "HC'2" 109.470 3.000
PLD "CD'" "CE'" "CF'" 111.000 3.000
PLD "HC'1" "CE'" "HC'2" 107.900 3.000
PLD "HC'1" "CE'" "CF'" 109.470 3.000
PLD "HC'2" "CE'" "CF'" 109.470 3.000
PLD "CE'" "CF'" "HD'1" 109.470 3.000
PLD "CE'" "CF'" "HD'2" 109.470 3.000
PLD "CE'" "CF'" "CG'" 111.000 3.000
PLD "HD'1" "CF'" "HD'2" 107.900 3.000
PLD "HD'1" "CF'" "CG'" 109.470 3.000
PLD "HD'2" "CF'" "CG'" 109.470 3.000
PLD "CF'" "CG'" "HF'1" 109.470 3.000
PLD "CF'" "CG'" "HF'2" 109.470 3.000
PLD "CF'" "CG'" "CH'" 111.000 3.000
PLD "HF'1" "CG'" "HF'2" 107.900 3.000
PLD "HF'1" "CG'" "CH'" 109.470 3.000
PLD "HF'2" "CG'" "CH'" 109.470 3.000
PLD "CG'" "CH'" "HG'1" 109.470 3.000
PLD "CG'" "CH'" "HG'2" 109.470 3.000
PLD "CG'" "CH'" "CI'" 111.000 3.000
PLD "HG'1" "CH'" "HG'2" 107.900 3.000
PLD "HG'1" "CH'" "CI'" 109.470 3.000
PLD "HG'2" "CH'" "CI'" 109.470 3.000
PLD "CH'" "CI'" "HH'1" 109.470 3.000
PLD "CH'" "CI'" "HH'2" 109.470 3.000
PLD "CH'" "CI'" "CJ'" 111.000 3.000
PLD "HH'1" "CI'" "HH'2" 107.900 3.000
PLD "HH'1" "CI'" "CJ'" 109.470 3.000
PLD "HH'2" "CI'" "CJ'" 109.470 3.000
PLD "CI'" "CJ'" "HI'1" 109.470 3.000
PLD "CI'" "CJ'" "HI'2" 109.470 3.000
PLD "CI'" "CJ'" "CK'" 111.000 3.000
PLD "HI'1" "CJ'" "HI'2" 107.900 3.000
PLD "HI'1" "CJ'" "CK'" 109.470 3.000
PLD "HI'2" "CJ'" "CK'" 109.470 3.000
PLD "CJ'" "CK'" "HJ'3" 109.470 3.000
PLD "CJ'" "CK'" "HJ'2" 109.470 3.000
PLD "CJ'" "CK'" "HJ'1" 109.470 3.000
PLD "HJ'3" "CK'" "HJ'2" 109.470 3.000
PLD "HJ'3" "CK'" "HJ'1" 109.470 3.000
PLD "HJ'2" "CK'" "HJ'1" 109.470 3.000
PLD C2 C3 H31 109.470 3.000
PLD C2 C3 H32 109.470 3.000
PLD C2 C3 O3 109.470 3.000
PLD H31 C3 H32 107.900 3.000
PLD H31 C3 O3 109.470 3.000
PLD H32 C3 O3 109.470 3.000
PLD C3 O3 CB 120.000 3.000
PLD O3 CB OB 119.000 3.000
PLD O3 CB C1B 120.000 3.000
PLD OB CB C1B 120.500 3.000
PLD CB C1B H1A1 109.470 3.000
PLD CB C1B H1A2 109.470 3.000
PLD CB C1B C2B 109.470 3.000
PLD H1A1 C1B H1A2 107.900 3.000
PLD H1A1 C1B C2B 109.470 3.000
PLD H1A2 C1B C2B 109.470 3.000
PLD C1B C2B H2A1 109.470 3.000
PLD C1B C2B H2A2 109.470 3.000
PLD C1B C2B C3B 111.000 3.000
PLD H2A1 C2B H2A2 107.900 3.000
PLD H2A1 C2B C3B 109.470 3.000
PLD H2A2 C2B C3B 109.470 3.000
PLD C2B C3B H3A1 109.470 3.000
PLD C2B C3B H3A2 109.470 3.000
PLD C2B C3B C4B 111.000 3.000
PLD H3A1 C3B H3A2 107.900 3.000
PLD H3A1 C3B C4B 109.470 3.000
PLD H3A2 C3B C4B 109.470 3.000
PLD C3B C4B H4A1 109.470 3.000
PLD C3B C4B H4A2 109.470 3.000
PLD C3B C4B C5B 111.000 3.000
PLD H4A1 C4B H4A2 107.900 3.000
PLD H4A1 C4B C5B 109.470 3.000
PLD H4A2 C4B C5B 109.470 3.000
PLD C4B C5B H5A1 109.470 3.000
PLD C4B C5B H5A2 109.470 3.000
PLD C4B C5B C6B 111.000 3.000
PLD H5A1 C5B H5A2 107.900 3.000
PLD H5A1 C5B C6B 109.470 3.000
PLD H5A2 C5B C6B 109.470 3.000
PLD C5B C6B H6A1 109.470 3.000
PLD C5B C6B H6A2 109.470 3.000
PLD C5B C6B C7B 111.000 3.000
PLD H6A1 C6B H6A2 107.900 3.000
PLD H6A1 C6B C7B 109.470 3.000
PLD H6A2 C6B C7B 109.470 3.000
PLD C6B C7B H7A1 109.470 3.000
PLD C6B C7B H7A2 109.470 3.000
PLD C6B C7B C8B 111.000 3.000
PLD H7A1 C7B H7A2 107.900 3.000
PLD H7A1 C7B C8B 109.470 3.000
PLD H7A2 C7B C8B 109.470 3.000
PLD C7B C8B H8A1 109.470 3.000
PLD C7B C8B H8A2 109.470 3.000
PLD C7B C8B C9B 111.000 3.000
PLD H8A1 C8B H8A2 107.900 3.000
PLD H8A1 C8B C9B 109.470 3.000
PLD H8A2 C8B C9B 109.470 3.000
PLD C8B C9B H9A1 109.470 3.000
PLD C8B C9B H9A2 109.470 3.000
PLD C8B C9B CAA 111.000 3.000
PLD H9A1 C9B H9A2 107.900 3.000
PLD H9A1 C9B CAA 109.470 3.000
PLD H9A2 C9B CAA 109.470 3.000
PLD C9B CAA HTA1 109.470 3.000
PLD C9B CAA HTA2 109.470 3.000
PLD C9B CAA CBA 111.000 3.000
PLD HTA1 CAA HTA2 107.900 3.000
PLD HTA1 CAA CBA 109.470 3.000
PLD HTA2 CAA CBA 109.470 3.000
PLD CAA CBA HEA1 109.470 3.000
PLD CAA CBA HEA2 109.470 3.000
PLD CAA CBA CCA 111.000 3.000
PLD HEA1 CBA HEA2 107.900 3.000
PLD HEA1 CBA CCA 109.470 3.000
PLD HEA2 CBA CCA 109.470 3.000
PLD CBA CCA HAA1 109.470 3.000
PLD CBA CCA HAA2 109.470 3.000
PLD CBA CCA CDA 111.000 3.000
PLD HAA1 CCA HAA2 107.900 3.000
PLD HAA1 CCA CDA 109.470 3.000
PLD HAA2 CCA CDA 109.470 3.000
PLD CCA CDA HBA1 109.470 3.000
PLD CCA CDA HBA2 109.470 3.000
PLD CCA CDA CEA 111.000 3.000
PLD HBA1 CDA HBA2 107.900 3.000
PLD HBA1 CDA CEA 109.470 3.000
PLD HBA2 CDA CEA 109.470 3.000
PLD CDA CEA HCA1 109.470 3.000
PLD CDA CEA HCA2 109.470 3.000
PLD CDA CEA CFA 111.000 3.000
PLD HCA1 CEA HCA2 107.900 3.000
PLD HCA1 CEA CFA 109.470 3.000
PLD HCA2 CEA CFA 109.470 3.000
PLD CEA CFA HDA1 109.470 3.000
PLD CEA CFA HDA2 109.470 3.000
PLD CEA CFA CGA 111.000 3.000
PLD HDA1 CFA HDA2 107.900 3.000
PLD HDA1 CFA CGA 109.470 3.000
PLD HDA2 CFA CGA 109.470 3.000
PLD CFA CGA HFA1 109.470 3.000
PLD CFA CGA HFA2 109.470 3.000
PLD CFA CGA CHA 111.000 3.000
PLD HFA1 CGA HFA2 107.900 3.000
PLD HFA1 CGA CHA 109.470 3.000
PLD HFA2 CGA CHA 109.470 3.000
PLD CGA CHA HGA1 109.470 3.000
PLD CGA CHA HGA2 109.470 3.000
PLD CGA CHA CIA 111.000 3.000
PLD HGA1 CHA HGA2 107.900 3.000
PLD HGA1 CHA CIA 109.470 3.000
PLD HGA2 CHA CIA 109.470 3.000
PLD CHA CIA HHA1 109.470 3.000
PLD CHA CIA HHA2 109.470 3.000
PLD CHA CIA CJA 111.000 3.000
PLD HHA1 CIA HHA2 107.900 3.000
PLD HHA1 CIA CJA 109.470 3.000
PLD HHA2 CIA CJA 109.470 3.000
PLD CIA CJA HIA1 109.470 3.000
PLD CIA CJA HIA2 109.470 3.000
PLD CIA CJA CKA 111.000 3.000
PLD HIA1 CJA HIA2 107.900 3.000
PLD HIA1 CJA CKA 109.470 3.000
PLD HIA2 CJA CKA 109.470 3.000
PLD CJA CKA HJA3 109.470 3.000
PLD CJA CKA HJA2 109.470 3.000
PLD CJA CKA HJA1 109.470 3.000
PLD HJA3 CKA HJA2 109.470 3.000
PLD HJA3 CKA HJA1 109.470 3.000
PLD HJA2 CKA HJA1 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
PLD var_1 O2P P O4P C4 65.028 20.000 1
PLD var_2 P O4P C4 C5 179.997 20.000 1
PLD var_3 O4P C4 C5 N 66.521 20.000 3
PLD var_4 C4 C5 N C6 54.412 20.000 1
PLD var_5 C5 N C8 H81 70.959 20.000 1
PLD var_6 C5 N C7 H71 59.994 20.000 1
PLD var_7 C5 N C6 H61 60.030 20.000 1
PLD var_8 O2P P O3P C1 -65.021 20.000 1
PLD var_9 P O3P C1 C2 -179.996 20.000 1
PLD var_10 O3P C1 C2 C3 54.987 20.000 3
PLD var_11 C1 C2 O2 "C'" -88.967 20.000 1
PLD var_12 C2 O2 "C'" "C1'" -179.970 20.000 1
PLD var_13 O2 "C'" "C1'" "C2'" -179.991 20.000 3
PLD var_14 "C'" "C1'" "C2'" "C3'" 179.996 20.000 3
PLD var_15 "C1'" "C2'" "C3'" "C4'" 179.991 20.000 3
PLD var_16 "C2'" "C3'" "C4'" "C5'" -179.999 20.000 3
PLD var_17 "C3'" "C4'" "C5'" "C6'" -179.990 20.000 3
PLD var_18 "C4'" "C5'" "C6'" "C7'" 179.971 20.000 3
PLD var_19 "C5'" "C6'" "C7'" "C8'" 179.961 20.000 3
PLD var_20 "C6'" "C7'" "C8'" "C9'" 180.000 20.000 3
PLD var_21 "C7'" "C8'" "C9'" "CA'" -179.962 20.000 3
PLD var_22 "C8'" "C9'" "CA'" "CB'" -179.972 20.000 3
PLD var_23 "C9'" "CA'" "CB'" "CC'" -179.999 20.000 3
PLD var_24 "CA'" "CB'" "CC'" "CD'" -179.989 20.000 3
PLD var_25 "CB'" "CC'" "CD'" "CE'" 180.000 20.000 3
PLD var_26 "CC'" "CD'" "CE'" "CF'" 180.000 20.000 3
PLD var_27 "CD'" "CE'" "CF'" "CG'" 180.000 20.000 3
PLD var_28 "CE'" "CF'" "CG'" "CH'" 179.999 20.000 3
PLD var_29 "CF'" "CG'" "CH'" "CI'" 179.999 20.000 3
PLD var_30 "CG'" "CH'" "CI'" "CJ'" 179.952 20.000 3
PLD var_31 "CH'" "CI'" "CJ'" "CK'" 180.000 20.000 3
PLD var_32 "CI'" "CJ'" "CK'" "HJ'1" -59.971 20.000 3
PLD var_33 C1 C2 C3 O3 -54.946 20.000 3
PLD var_34 C2 C3 O3 CB 179.996 20.000 1
PLD var_35 C3 O3 CB C1B 179.980 20.000 1
PLD var_36 O3 CB C1B C2B 179.993 20.000 3
PLD var_37 CB C1B C2B C3B -179.989 20.000 3
PLD var_38 C1B C2B C3B C4B -179.973 20.000 3
PLD var_39 C2B C3B C4B C5B -179.985 20.000 3
PLD var_40 C3B C4B C5B C6B 179.988 20.000 3
PLD var_41 C4B C5B C6B C7B 179.973 20.000 3
PLD var_42 C5B C6B C7B C8B 179.985 20.000 3
PLD var_43 C6B C7B C8B C9B -179.988 20.000 3
PLD var_44 C7B C8B C9B CAA -179.973 20.000 3
PLD var_45 C8B C9B CAA CBA -179.985 20.000 3
PLD var_46 C9B CAA CBA CCA 179.988 20.000 3
PLD var_47 CAA CBA CCA CDA 179.985 20.000 3
PLD var_48 CBA CCA CDA CEA 179.997 20.000 3
PLD var_49 CCA CDA CEA CFA 180.000 20.000 3
PLD var_50 CDA CEA CFA CGA -179.997 20.000 3
PLD var_51 CEA CFA CGA CHA -179.997 20.000 3
PLD var_52 CFA CGA CHA CIA 180.000 20.000 3
PLD var_53 CGA CHA CIA CJA 179.997 20.000 3
PLD var_54 CHA CIA CJA CKA 179.997 20.000 3
PLD var_55 CIA CJA CKA HJA1 59.974 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
PLD chir_01 C2 C1 C3 O2 positiv
PLD 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
PLD plan-1 "C'" 0.020
PLD plan-1 "C1'" 0.020
PLD plan-1 "O'" 0.020
PLD plan-1 O2 0.020
PLD plan-2 CB 0.020
PLD plan-2 C1B 0.020
PLD plan-2 OB 0.020
PLD plan-2 O3 0.020
# ------------------------------------------------------
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