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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
DPI DPI 'DECAPLANIN ' non-polymer 195 110 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPI
#
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
DPI O30 O O 0.000 0.000 0.000 0.000
DPI C29 C C 0.000 0.495 -1.048 0.409
DPI N31 N NH2 0.000 1.579 -1.657 -0.175
DPI H312 H H 0.000 1.954 -2.526 0.200
DPI H311 H H 0.000 2.027 -1.250 -0.994
DPI C28 C CH2 0.000 -0.054 -1.790 1.613
DPI H281 H H 0.000 0.785 -2.335 2.051
DPI H282 H H 0.000 -0.789 -2.502 1.230
DPI C25 C CH1 0.000 -0.708 -0.905 2.686
DPI HC52 H H 0.000 -0.306 0.109 2.552
DPI N24 N NH1 0.000 -0.426 -1.294 4.065
DPI HN42 H H 0.000 -1.205 -1.524 4.666
DPI C12 C C 0.000 0.856 -1.367 4.596
DPI O13 O O 0.000 1.885 -1.189 3.946
DPI C26 C C 0.000 -2.228 -0.807 2.524
DPI O27 O O 0.000 -2.883 -1.630 1.891
DPI N32 N NH1 0.000 -2.765 0.298 3.180
DPI HN23 H H 0.000 -2.119 0.908 3.660
DPI C33 C CH1 0.000 -4.191 0.651 3.232
DPI HC33 H H 0.000 -4.294 1.472 3.955
DPI C36 C CR6 0.000 -5.122 -0.471 3.691
DPI C38 C CR16 0.000 -4.674 -1.444 4.594
DPI HC83 H H 0.000 -3.666 -1.376 4.985
DPI C40 C CR6 0.000 -5.497 -2.504 5.006
DPI O22 O O2 0.000 -5.082 -3.523 5.853
DPI C21 C CR6 0.000 -3.730 -3.625 6.075
DPI C19 C CR6 0.000 -2.893 -4.302 5.185
DPI C17 C CR16 0.000 -1.508 -4.217 5.336
DPI HC71 H H 0.000 -0.857 -4.739 4.645
DPI CL1 CL CL 0.000 -3.530 -5.193 3.853
DPI C20 C CR16 0.000 -3.198 -2.978 7.192
DPI HC02 H H 0.000 -3.853 -2.550 7.940
DPI C18 C CR16 0.000 -1.816 -2.887 7.332
DPI HC81 H H 0.000 -1.398 -2.370 8.187
DPI C16 C CR6 0.000 -0.954 -3.459 6.379
DPI C14 C CH1 0.000 0.530 -3.162 6.467
DPI HC41 H H 0.000 0.813 -3.293 7.521
DPI O15 O OH1 0.000 1.319 -4.083 5.717
DPI HO51 H H 0.000 1.297 -3.839 4.782
DPI C11 C CH1 0.000 0.874 -1.700 6.097
DPI HC11 H H 0.000 0.162 -1.036 6.608
DPI N10 N NH1 0.000 2.221 -1.377 6.564
DPI HN01 H H 0.000 2.936 -2.086 6.489
DPI C4 C C 0.000 2.567 -0.146 7.105
DPI O5 O O 0.000 1.780 0.778 7.309
DPI C3 C CH1 0.000 4.067 -0.044 7.398
DPI HA H H 0.000 4.390 -1.003 7.828
DPI C6 C CH2 0.000 4.846 0.168 6.080
DPI HC61 H H 0.000 5.250 1.180 6.145
DPI HC62 H H 0.000 4.093 0.127 5.291
DPI C7 C CH1 0.000 5.987 -0.825 5.757
DPI HC7 H H 0.000 5.805 -1.242 4.756
DPI C9 C CH3 0.000 7.376 -0.188 5.762
DPI HE3 H H 0.000 7.517 0.346 6.666
DPI HD2 H H 0.000 8.113 -0.945 5.681
DPI HB1 H H 0.000 7.463 0.478 4.943
DPI C8 C CH3 0.000 5.956 -1.977 6.767
DPI HD3 H H 0.000 6.717 -2.676 6.532
DPI HB2 H H 0.000 6.117 -1.598 7.743
DPI HA1 H H 0.000 5.013 -2.458 6.728
DPI N2 N NH1 0.000 4.247 0.990 8.423
DPI HN2 H H 0.000 4.106 1.976 8.254
DPI C1 C CH3 0.000 4.651 0.441 9.712
DPI HC3 H H 0.000 5.601 -0.018 9.620
DPI HC2 H H 0.000 4.704 1.220 10.429
DPI HC1 H H 0.000 3.942 -0.280 10.029
DPI C41 C CR6 0.000 -6.819 -2.560 4.548
DPI O42 O O2 0.000 -7.652 -3.560 4.989
DPI C2D C CH1 0.000 -7.559 -4.725 4.144
DPI "HC'2" H H 0.000 -6.531 -4.831 3.770
DPI "O7'" O O2 0.000 -8.465 -4.623 3.043
DPI "C6'" C CH1 0.000 -8.372 -5.741 2.158
DPI "HC'6" H H 0.000 -7.328 -5.847 1.831
DPI C2A C CH2 0.000 -9.243 -5.443 0.935
DPI H2A1 H H 0.000 -9.779 -4.506 1.102
DPI H2A2 H H 0.000 -9.962 -6.254 0.806
DPI O3A O OH1 0.000 -8.440 -5.330 -0.233
DPI HOA3 H H 0.000 -9.008 -5.170 -0.998
DPI C5D C CH1 0.000 -8.790 -7.019 2.894
DPI HCA5 H H 0.000 -9.852 -6.948 3.169
DPI O1A O OH1 0.000 -8.603 -8.132 2.025
DPI HOA1 H H 0.000 -8.996 -8.919 2.423
DPI C4D C CH1 0.000 -7.953 -7.215 4.161
DPI HCA4 H H 0.000 -6.926 -7.488 3.881
DPI O9D O OH1 0.000 -8.527 -8.268 4.936
DPI HOA9 H H 0.000 -8.447 -9.102 4.454
DPI C3D C CH1 0.000 -7.925 -5.938 5.010
DPI "HC'3" H H 0.000 -8.903 -5.780 5.486
DPI "O8'" O O2 0.000 -6.907 -6.066 6.012
DPI C4A C CH1 0.000 -7.406 -6.367 7.321
DPI HCAA H H 0.000 -8.060 -7.247 7.247
DPI O9A O O2 0.000 -8.167 -5.285 7.880
DPI C8A C CH1 0.000 -7.370 -4.325 8.572
DPI HCA8 H H 0.000 -6.544 -4.009 7.920
DPI C4B C CH3 0.000 -8.251 -3.119 8.877
DPI H4B3 H H 0.000 -8.630 -2.721 7.971
DPI H4B2 H H 0.000 -9.057 -3.417 9.496
DPI H4B1 H H 0.000 -7.678 -2.380 9.374
DPI C7A C CH1 0.000 -6.788 -4.943 9.857
DPI HCA7 H H 0.000 -7.514 -4.828 10.675
DPI O3B O OH1 0.000 -5.587 -4.251 10.194
DPI HOB3 H H 0.000 -5.787 -3.319 10.353
DPI C6A C CH1 0.000 -6.460 -6.431 9.676
DPI HCA6 H H 0.000 -5.565 -6.681 10.263
DPI O2B O OH1 0.000 -7.562 -7.216 10.137
DPI HOB2 H H 0.000 -8.369 -6.932 9.687
DPI C5A C CH1 0.000 -6.199 -6.733 8.200
DPI HCAB H H 0.000 -5.339 -6.131 7.872
DPI O1B O OH1 0.000 -5.874 -8.109 8.022
DPI HOB1 H H 0.000 -6.593 -8.655 8.368
DPI C39 C CR6 0.000 -7.322 -1.563 3.705
DPI C37 C CR16 0.000 -6.469 -0.526 3.288
DPI HC73 H H 0.000 -6.858 0.250 2.641
DPI O66 O O2 0.000 -8.661 -1.669 3.357
DPI C65 C CR6 0.000 -9.138 -0.815 2.393
DPI C63 C CR16 0.000 -9.857 0.312 2.790
DPI HC36 H H 0.000 -10.110 0.459 3.832
DPI C61 C CR16 0.000 -10.247 1.247 1.832
DPI HC16 H H 0.000 -10.795 2.130 2.137
DPI C64 C CR16 0.000 -8.901 -1.072 1.043
DPI HC46 H H 0.000 -8.417 -1.992 0.738
DPI C62 C CR16 0.000 -9.293 -0.133 0.088
DPI HC26 H H 0.000 -9.100 -0.322 -0.961
DPI C60 C CR6 0.000 -9.935 1.056 0.475
DPI C58 C CH1 0.000 -10.116 2.174 -0.550
DPI HC85 H H 0.000 -10.322 1.730 -1.535
DPI O59 O O2 0.000 -11.178 3.070 -0.208
DPI "C1'" C CH1 0.000 -12.480 2.585 -0.549
DPI "HC'1" H H 0.000 -12.559 1.557 -0.168
DPI "O6'" O O2 0.000 -12.732 2.543 -1.955
DPI "C5'" C CH1 0.000 -12.764 3.826 -2.580
DPI "HC'5" H H 0.000 -11.796 4.324 -2.434
DPI C1D C CH3 0.000 -12.986 3.586 -4.072
DPI "H1'3" H H 0.000 -12.222 2.954 -4.446
DPI "H1'2" H H 0.000 -13.928 3.126 -4.220
DPI "H1'1" H H 0.000 -12.960 4.512 -4.587
DPI "C4'" C CH1 0.000 -13.878 4.698 -1.980
DPI "HC'4" H H 0.000 -14.845 4.224 -2.199
DPI "O9'" O OH1 0.000 -13.851 5.974 -2.612
DPI "HO'9" H H 0.000 -14.596 6.504 -2.296
DPI "C3'" C CT 0.000 -13.737 4.828 -0.446
DPI "N8'" N NH2 0.000 -14.986 5.384 0.103
DPI "H8'2" H H 0.000 -15.746 5.638 -0.516
DPI "H8'1" H H 0.000 -15.090 5.515 1.101
DPI "C7'" C CH3 0.000 -12.603 5.785 -0.035
DPI "H7'3" H H 0.000 -12.839 6.771 -0.344
DPI "H7'2" H H 0.000 -12.486 5.767 1.019
DPI "H7'1" H H 0.000 -11.696 5.481 -0.493
DPI "C2'" C CH2 0.000 -13.549 3.421 0.162
DPI "H2'2" H H 0.000 -14.513 2.910 0.102
DPI "H2'1" H H 0.000 -13.273 3.554 1.210
DPI C55 C CH1 0.000 -8.790 2.961 -0.616
DPI HC55 H H 0.000 -7.983 2.246 -0.831
DPI N54 N NH1 0.000 -8.477 3.627 0.657
DPI HN45 H H 0.000 -9.232 4.165 1.058
DPI C45 C C 0.000 -7.304 3.624 1.384
DPI O46 O O 0.000 -7.212 4.264 2.436
DPI C56 C C 0.000 -8.740 4.056 -1.676
DPI O57 O O 0.000 -9.125 5.205 -1.469
DPI N68 N NH1 0.000 -8.164 3.615 -2.864
DPI HN86 H H 0.000 -8.118 2.622 -3.043
DPI C69 C CH1 0.000 -7.624 4.536 -3.861
DPI HC96 H H 0.000 -7.270 5.431 -3.330
DPI C70 C C 0.000 -8.787 4.953 -4.743
DPI O80 O OC -0.500 -9.806 4.263 -4.965
DPI O71 O OC -0.500 -8.599 6.071 -5.271
DPI C72 C CR6 0.000 -6.426 3.932 -4.600
DPI C74 C CR16 0.000 -6.573 3.479 -5.926
DPI HC47 H H 0.000 -7.538 3.551 -6.411
DPI C77 C CR6 0.000 -5.493 2.938 -6.622
DPI O78 O OH1 0.000 -5.635 2.505 -7.912
DPI HO87 H H 0.000 -6.548 2.643 -8.201
DPI C76 C CR16 0.000 -4.247 2.822 -6.026
DPI HC67 H H 0.000 -3.412 2.411 -6.579
DPI C75 C CR6 0.000 -4.083 3.241 -4.707
DPI O79 O OH1 0.000 -2.827 3.063 -4.182
DPI HO97 H H 0.000 -2.823 3.325 -3.251
DPI C73 C CR6 0.000 -5.150 3.796 -3.965
DPI C50 C CR6 0.000 -4.948 4.184 -2.554
DPI C48 C CR16 0.000 -5.388 3.321 -1.537
DPI HC84 H H 0.000 -5.764 2.341 -1.805
DPI C52 C CR6 0.000 -4.358 5.394 -2.172
DPI O53 O OH1 0.000 -3.907 6.253 -3.139
DPI HO35 H H 0.000 -3.536 7.045 -2.723
DPI C51 C CR16 0.000 -4.235 5.743 -0.824
DPI HC15 H H 0.000 -3.743 6.667 -0.546
DPI C49 C CR16 0.000 -4.746 4.900 0.166
DPI HC94 H H 0.000 -4.669 5.184 1.208
DPI C47 C CR6 0.000 -5.356 3.692 -0.184
DPI C44 C CH1 0.000 -6.111 2.850 0.821
DPI HC44 H H 0.000 -6.500 1.966 0.296
DPI N43 N NH1 0.000 -5.302 2.386 1.940
DPI HN34 H H 0.000 -5.282 2.927 2.793
DPI C34 C C 0.000 -4.557 1.213 1.858
DPI O35 O O 0.000 -4.290 0.634 0.807
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
DPI O30 n/a C29 START
DPI C29 O30 C28 .
DPI N31 C29 H311 .
DPI H312 N31 . .
DPI H311 N31 . .
DPI C28 C29 C25 .
DPI H281 C28 . .
DPI H282 C28 . .
DPI C25 C28 C26 .
DPI HC52 C25 . .
DPI N24 C25 C12 .
DPI HN42 N24 . .
DPI C12 N24 O13 .
DPI O13 C12 . .
DPI C26 C25 N32 .
DPI O27 C26 . .
DPI N32 C26 C33 .
DPI HN23 N32 . .
DPI C33 N32 C36 .
DPI HC33 C33 . .
DPI C36 C33 C38 .
DPI C38 C36 C40 .
DPI HC83 C38 . .
DPI C40 C38 C41 .
DPI O22 C40 C21 .
DPI C21 O22 C20 .
DPI C19 C21 CL1 .
DPI C17 C19 HC71 .
DPI HC71 C17 . .
DPI CL1 C19 . .
DPI C20 C21 C18 .
DPI HC02 C20 . .
DPI C18 C20 C16 .
DPI HC81 C18 . .
DPI C16 C18 C14 .
DPI C14 C16 C11 .
DPI HC41 C14 . .
DPI O15 C14 HO51 .
DPI HO51 O15 . .
DPI C11 C14 N10 .
DPI HC11 C11 . .
DPI N10 C11 C4 .
DPI HN01 N10 . .
DPI C4 N10 C3 .
DPI O5 C4 . .
DPI C3 C4 N2 .
DPI HA C3 . .
DPI C6 C3 C7 .
DPI HC61 C6 . .
DPI HC62 C6 . .
DPI C7 C6 C8 .
DPI HC7 C7 . .
DPI C9 C7 HB1 .
DPI HE3 C9 . .
DPI HD2 C9 . .
DPI HB1 C9 . .
DPI C8 C7 HA1 .
DPI HD3 C8 . .
DPI HB2 C8 . .
DPI HA1 C8 . .
DPI N2 C3 C1 .
DPI HN2 N2 . .
DPI C1 N2 HC1 .
DPI HC3 C1 . .
DPI HC2 C1 . .
DPI HC1 C1 . .
DPI C41 C40 C39 .
DPI O42 C41 C2D .
DPI C2D O42 "O7'" .
DPI "HC'2" C2D . .
DPI "O7'" C2D "C6'" .
DPI "C6'" "O7'" C5D .
DPI "HC'6" "C6'" . .
DPI C2A "C6'" O3A .
DPI H2A1 C2A . .
DPI H2A2 C2A . .
DPI O3A C2A HOA3 .
DPI HOA3 O3A . .
DPI C5D "C6'" C4D .
DPI HCA5 C5D . .
DPI O1A C5D HOA1 .
DPI HOA1 O1A . .
DPI C4D C5D C3D .
DPI HCA4 C4D . .
DPI O9D C4D HOA9 .
DPI HOA9 O9D . .
DPI C3D C4D "O8'" .
DPI "HC'3" C3D . .
DPI "O8'" C3D C4A .
DPI C4A "O8'" O9A .
DPI HCAA C4A . .
DPI O9A C4A C8A .
DPI C8A O9A C7A .
DPI HCA8 C8A . .
DPI C4B C8A H4B1 .
DPI H4B3 C4B . .
DPI H4B2 C4B . .
DPI H4B1 C4B . .
DPI C7A C8A C6A .
DPI HCA7 C7A . .
DPI O3B C7A HOB3 .
DPI HOB3 O3B . .
DPI C6A C7A C5A .
DPI HCA6 C6A . .
DPI O2B C6A HOB2 .
DPI HOB2 O2B . .
DPI C5A C6A O1B .
DPI HCAB C5A . .
DPI O1B C5A HOB1 .
DPI HOB1 O1B . .
DPI C39 C41 O66 .
DPI C37 C39 HC73 .
DPI HC73 C37 . .
DPI O66 C39 C65 .
DPI C65 O66 C64 .
DPI C63 C65 C61 .
DPI HC36 C63 . .
DPI C61 C63 HC16 .
DPI HC16 C61 . .
DPI C64 C65 C62 .
DPI HC46 C64 . .
DPI C62 C64 C60 .
DPI HC26 C62 . .
DPI C60 C62 C58 .
DPI C58 C60 C55 .
DPI HC85 C58 . .
DPI O59 C58 "C1'" .
DPI "C1'" O59 "O6'" .
DPI "HC'1" "C1'" . .
DPI "O6'" "C1'" "C5'" .
DPI "C5'" "O6'" "C4'" .
DPI "HC'5" "C5'" . .
DPI C1D "C5'" "H1'1" .
DPI "H1'3" C1D . .
DPI "H1'2" C1D . .
DPI "H1'1" C1D . .
DPI "C4'" "C5'" "C3'" .
DPI "HC'4" "C4'" . .
DPI "O9'" "C4'" "HO'9" .
DPI "HO'9" "O9'" . .
DPI "C3'" "C4'" "C2'" .
DPI "N8'" "C3'" "H8'1" .
DPI "H8'2" "N8'" . .
DPI "H8'1" "N8'" . .
DPI "C7'" "C3'" "H7'1" .
DPI "H7'3" "C7'" . .
DPI "H7'2" "C7'" . .
DPI "H7'1" "C7'" . .
DPI "C2'" "C3'" "H2'1" .
DPI "H2'2" "C2'" . .
DPI "H2'1" "C2'" . .
DPI C55 C58 C56 .
DPI HC55 C55 . .
DPI N54 C55 C45 .
DPI HN45 N54 . .
DPI C45 N54 O46 .
DPI O46 C45 . .
DPI C56 C55 N68 .
DPI O57 C56 . .
DPI N68 C56 C69 .
DPI HN86 N68 . .
DPI C69 N68 C72 .
DPI HC96 C69 . .
DPI C70 C69 O71 .
DPI O80 C70 . .
DPI O71 C70 . .
DPI C72 C69 C74 .
DPI C74 C72 C77 .
DPI HC47 C74 . .
DPI C77 C74 C76 .
DPI O78 C77 HO87 .
DPI HO87 O78 . .
DPI C76 C77 C75 .
DPI HC67 C76 . .
DPI C75 C76 C73 .
DPI O79 C75 HO97 .
DPI HO97 O79 . .
DPI C73 C75 C50 .
DPI C50 C73 C52 .
DPI C48 C50 HC84 .
DPI HC84 C48 . .
DPI C52 C50 C51 .
DPI O53 C52 HO35 .
DPI HO35 O53 . .
DPI C51 C52 C49 .
DPI HC15 C51 . .
DPI C49 C51 C47 .
DPI HC94 C49 . .
DPI C47 C49 C44 .
DPI C44 C47 N43 .
DPI HC44 C44 . .
DPI N43 C44 C34 .
DPI HN34 N43 . .
DPI C34 N43 O35 .
DPI O35 C34 . END
DPI C11 C12 . ADD
DPI C16 C17 . ADD
DPI C33 C34 . ADD
DPI C36 C37 . ADD
DPI C44 C45 . ADD
DPI C47 C48 . ADD
DPI C60 C61 . ADD
DPI C72 C73 . ADD
DPI "C1'" "C2'" . ADD
DPI C2D C3D . ADD
DPI C4A C5A . 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
DPI C1 N2 single 1.450 0.020
DPI HC1 C1 single 1.059 0.020
DPI HC2 C1 single 1.059 0.020
DPI HC3 C1 single 1.059 0.020
DPI N2 C3 single 1.450 0.020
DPI HN2 N2 single 1.010 0.020
DPI C3 C4 single 1.500 0.020
DPI C6 C3 single 1.524 0.020
DPI HA C3 single 1.099 0.020
DPI O5 C4 double 1.220 0.020
DPI C4 N10 single 1.330 0.020
DPI C7 C6 single 1.524 0.020
DPI HC61 C6 single 1.092 0.020
DPI HC62 C6 single 1.092 0.020
DPI C8 C7 single 1.524 0.020
DPI C9 C7 single 1.524 0.020
DPI HC7 C7 single 1.099 0.020
DPI HA1 C8 single 1.059 0.020
DPI HB2 C8 single 1.059 0.020
DPI HD3 C8 single 1.059 0.020
DPI HB1 C9 single 1.059 0.020
DPI HD2 C9 single 1.059 0.020
DPI HE3 C9 single 1.059 0.020
DPI CL1 C19 single 1.795 0.020
DPI N10 C11 single 1.450 0.020
DPI HN01 N10 single 1.010 0.020
DPI C11 C12 single 1.500 0.020
DPI C11 C14 single 1.524 0.020
DPI HC11 C11 single 1.099 0.020
DPI O13 C12 double 1.220 0.020
DPI C12 N24 single 1.330 0.020
DPI O15 C14 single 1.432 0.020
DPI C14 C16 single 1.480 0.020
DPI HC41 C14 single 1.099 0.020
DPI HO51 O15 single 0.967 0.020
DPI C16 C17 double 1.390 0.020
DPI C16 C18 single 1.390 0.020
DPI C17 C19 single 1.390 0.020
DPI HC71 C17 single 1.083 0.020
DPI C18 C20 double 1.390 0.020
DPI HC81 C18 single 1.083 0.020
DPI C19 C21 double 1.487 0.020
DPI C20 C21 single 1.390 0.020
DPI HC02 C20 single 1.083 0.020
DPI C21 O22 single 1.370 0.020
DPI O22 C40 single 1.370 0.020
DPI N24 C25 single 1.450 0.020
DPI HN42 N24 single 1.010 0.020
DPI C26 C25 single 1.500 0.020
DPI C25 C28 single 1.524 0.020
DPI HC52 C25 single 1.099 0.020
DPI O27 C26 double 1.220 0.020
DPI N32 C26 single 1.330 0.020
DPI C33 N32 single 1.450 0.020
DPI HN23 N32 single 1.010 0.020
DPI C33 C34 single 1.500 0.020
DPI C36 C33 single 1.480 0.020
DPI HC33 C33 single 1.099 0.020
DPI O35 C34 double 1.220 0.020
DPI C34 N43 single 1.330 0.020
DPI C36 C37 double 1.390 0.020
DPI C38 C36 single 1.390 0.020
DPI C37 C39 single 1.390 0.020
DPI HC73 C37 single 1.083 0.020
DPI C40 C38 double 1.390 0.020
DPI HC83 C38 single 1.083 0.020
DPI C39 C41 double 1.487 0.020
DPI O66 C39 single 1.370 0.020
DPI C41 C40 single 1.487 0.020
DPI O42 C41 single 1.370 0.020
DPI C2D O42 single 1.426 0.020
DPI N43 C44 single 1.450 0.020
DPI HN34 N43 single 1.010 0.020
DPI C44 C45 single 1.500 0.020
DPI C44 C47 single 1.480 0.020
DPI HC44 C44 single 1.099 0.020
DPI O46 C45 double 1.220 0.020
DPI C45 N54 single 1.330 0.020
DPI C47 C48 double 1.390 0.020
DPI C47 C49 single 1.390 0.020
DPI C48 C50 single 1.390 0.020
DPI HC84 C48 single 1.083 0.020
DPI C49 C51 double 1.390 0.020
DPI HC94 C49 single 1.083 0.020
DPI C52 C50 double 1.487 0.020
DPI C50 C73 single 1.487 0.020
DPI C51 C52 single 1.390 0.020
DPI HC15 C51 single 1.083 0.020
DPI O53 C52 single 1.362 0.020
DPI HO35 O53 single 0.967 0.020
DPI N54 C55 single 1.450 0.020
DPI HN45 N54 single 1.010 0.020
DPI C56 C55 single 1.500 0.020
DPI C55 C58 single 1.524 0.020
DPI HC55 C55 single 1.099 0.020
DPI O57 C56 double 1.220 0.020
DPI N68 C56 single 1.330 0.020
DPI O59 C58 single 1.426 0.020
DPI C58 C60 single 1.480 0.020
DPI HC85 C58 single 1.099 0.020
DPI "C1'" O59 single 1.426 0.020
DPI C60 C61 double 1.390 0.020
DPI C60 C62 single 1.390 0.020
DPI C61 C63 single 1.390 0.020
DPI HC16 C61 single 1.083 0.020
DPI C62 C64 double 1.390 0.020
DPI HC26 C62 single 1.083 0.020
DPI C63 C65 double 1.390 0.020
DPI HC36 C63 single 1.083 0.020
DPI C64 C65 single 1.390 0.020
DPI HC46 C64 single 1.083 0.020
DPI C65 O66 single 1.370 0.020
DPI C69 N68 single 1.450 0.020
DPI HN86 N68 single 1.010 0.020
DPI C70 C69 single 1.500 0.020
DPI C72 C69 single 1.480 0.020
DPI HC96 C69 single 1.099 0.020
DPI O71 C70 deloc 1.250 0.020
DPI O80 C70 deloc 1.250 0.020
DPI C72 C73 double 1.487 0.020
DPI C74 C72 single 1.390 0.020
DPI C73 C75 single 1.487 0.020
DPI C77 C74 double 1.390 0.020
DPI HC47 C74 single 1.083 0.020
DPI C75 C76 double 1.390 0.020
DPI O79 C75 single 1.362 0.020
DPI C76 C77 single 1.390 0.020
DPI HC67 C76 single 1.083 0.020
DPI O78 C77 single 1.362 0.020
DPI HO87 O78 single 0.967 0.020
DPI HO97 O79 single 0.967 0.020
DPI "C1'" "C2'" single 1.524 0.020
DPI "O6'" "C1'" single 1.426 0.020
DPI "HC'1" "C1'" single 1.099 0.020
DPI "C2'" "C3'" single 1.524 0.020
DPI "H2'1" "C2'" single 1.092 0.020
DPI "H2'2" "C2'" single 1.092 0.020
DPI "C3'" "C4'" single 1.524 0.020
DPI "C7'" "C3'" single 1.524 0.020
DPI "N8'" "C3'" single 1.462 0.020
DPI "C4'" "C5'" single 1.524 0.020
DPI "O9'" "C4'" single 1.432 0.020
DPI "HC'4" "C4'" single 1.099 0.020
DPI "C5'" "O6'" single 1.426 0.020
DPI C1D "C5'" single 1.524 0.020
DPI "HC'5" "C5'" single 1.099 0.020
DPI "H7'1" "C7'" single 1.059 0.020
DPI "H7'2" "C7'" single 1.059 0.020
DPI "H7'3" "C7'" single 1.059 0.020
DPI "H8'1" "N8'" single 1.010 0.020
DPI "H8'2" "N8'" single 1.010 0.020
DPI "HO'9" "O9'" single 0.967 0.020
DPI "H1'1" C1D single 1.059 0.020
DPI "H1'2" C1D single 1.059 0.020
DPI "H1'3" C1D single 1.059 0.020
DPI C2D C3D single 1.524 0.020
DPI "O7'" C2D single 1.426 0.020
DPI "HC'2" C2D single 1.099 0.020
DPI C3D C4D single 1.524 0.020
DPI "O8'" C3D single 1.426 0.020
DPI "HC'3" C3D single 1.099 0.020
DPI C4D C5D single 1.524 0.020
DPI O9D C4D single 1.432 0.020
DPI HCA4 C4D single 1.099 0.020
DPI C5D "C6'" single 1.524 0.020
DPI O1A C5D single 1.432 0.020
DPI HCA5 C5D single 1.099 0.020
DPI "C6'" "O7'" single 1.426 0.020
DPI C2A "C6'" single 1.524 0.020
DPI "HC'6" "C6'" single 1.099 0.020
DPI C4A "O8'" single 1.426 0.020
DPI HOA9 O9D single 0.967 0.020
DPI HOA1 O1A single 0.967 0.020
DPI C4A C5A single 1.524 0.020
DPI O9A C4A single 1.426 0.020
DPI HCAA C4A single 1.099 0.020
DPI C5A C6A single 1.524 0.020
DPI O1B C5A single 1.432 0.020
DPI HCAB C5A single 1.099 0.020
DPI C6A C7A single 1.524 0.020
DPI O2B C6A single 1.432 0.020
DPI HCA6 C6A single 1.099 0.020
DPI C7A C8A single 1.524 0.020
DPI O3B C7A single 1.432 0.020
DPI HCA7 C7A single 1.099 0.020
DPI C8A O9A single 1.426 0.020
DPI C4B C8A single 1.524 0.020
DPI HCA8 C8A single 1.099 0.020
DPI HOB1 O1B single 0.967 0.020
DPI HOB2 O2B single 0.967 0.020
DPI HOB3 O3B single 0.967 0.020
DPI H4B1 C4B single 1.059 0.020
DPI H4B2 C4B single 1.059 0.020
DPI H4B3 C4B single 1.059 0.020
DPI C28 C29 single 1.510 0.020
DPI H281 C28 single 1.092 0.020
DPI H282 C28 single 1.092 0.020
DPI C29 O30 double 1.220 0.020
DPI N31 C29 single 1.332 0.020
DPI H311 N31 single 1.010 0.020
DPI H312 N31 single 1.010 0.020
DPI O3A C2A single 1.432 0.020
DPI H2A1 C2A single 1.092 0.020
DPI H2A2 C2A single 1.092 0.020
DPI HOA3 O3A single 0.967 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
DPI O30 C29 N31 123.000 3.000
DPI O30 C29 C28 120.500 3.000
DPI N31 C29 C28 116.500 3.000
DPI C29 N31 H312 120.000 3.000
DPI C29 N31 H311 120.000 3.000
DPI H312 N31 H311 120.000 3.000
DPI C29 C28 H281 109.470 3.000
DPI C29 C28 H282 109.470 3.000
DPI C29 C28 C25 109.470 3.000
DPI H281 C28 H282 107.900 3.000
DPI H281 C28 C25 109.470 3.000
DPI H282 C28 C25 109.470 3.000
DPI C28 C25 HC52 108.340 3.000
DPI C28 C25 N24 110.000 3.000
DPI C28 C25 C26 109.470 3.000
DPI HC52 C25 N24 108.550 3.000
DPI HC52 C25 C26 108.810 3.000
DPI N24 C25 C26 111.600 3.000
DPI C25 N24 HN42 118.500 3.000
DPI C25 N24 C12 121.500 3.000
DPI HN42 N24 C12 120.000 3.000
DPI N24 C12 O13 123.000 3.000
DPI N24 C12 C11 116.500 3.000
DPI O13 C12 C11 120.500 3.000
DPI C25 C26 O27 120.500 3.000
DPI C25 C26 N32 116.500 3.000
DPI O27 C26 N32 123.000 3.000
DPI C26 N32 HN23 120.000 3.000
DPI C26 N32 C33 121.500 3.000
DPI HN23 N32 C33 118.500 3.000
DPI N32 C33 HC33 108.550 3.000
DPI N32 C33 C36 109.470 3.000
DPI N32 C33 C34 111.600 3.000
DPI HC33 C33 C36 109.470 3.000
DPI HC33 C33 C34 108.810 3.000
DPI C36 C33 C34 109.500 3.000
DPI C33 C36 C38 120.000 3.000
DPI C33 C36 C37 120.000 3.000
DPI C38 C36 C37 120.000 3.000
DPI C36 C38 HC83 120.000 3.000
DPI C36 C38 C40 120.000 3.000
DPI HC83 C38 C40 120.000 3.000
DPI C38 C40 O22 120.000 3.000
DPI C38 C40 C41 120.000 3.000
DPI O22 C40 C41 120.000 3.000
DPI C40 O22 C21 120.000 3.000
DPI O22 C21 C19 120.000 3.000
DPI O22 C21 C20 120.000 3.000
DPI C19 C21 C20 120.000 3.000
DPI C21 C19 C17 120.000 3.000
DPI C21 C19 CL1 120.000 3.000
DPI C17 C19 CL1 120.000 3.000
DPI C19 C17 HC71 120.000 3.000
DPI C19 C17 C16 120.000 3.000
DPI HC71 C17 C16 120.000 3.000
DPI C21 C20 HC02 120.000 3.000
DPI C21 C20 C18 120.000 3.000
DPI HC02 C20 C18 120.000 3.000
DPI C20 C18 HC81 120.000 3.000
DPI C20 C18 C16 120.000 3.000
DPI HC81 C18 C16 120.000 3.000
DPI C18 C16 C14 120.000 3.000
DPI C18 C16 C17 120.000 3.000
DPI C14 C16 C17 120.000 3.000
DPI C16 C14 HC41 109.470 3.000
DPI C16 C14 O15 109.470 3.000
DPI C16 C14 C11 109.470 3.000
DPI HC41 C14 O15 109.470 3.000
DPI HC41 C14 C11 108.340 3.000
DPI O15 C14 C11 109.470 3.000
DPI C14 O15 HO51 109.470 3.000
DPI C14 C11 HC11 108.340 3.000
DPI C14 C11 N10 110.000 3.000
DPI C14 C11 C12 109.470 3.000
DPI HC11 C11 N10 108.550 3.000
DPI HC11 C11 C12 108.810 3.000
DPI N10 C11 C12 111.600 3.000
DPI C11 N10 HN01 118.500 3.000
DPI C11 N10 C4 121.500 3.000
DPI HN01 N10 C4 120.000 3.000
DPI N10 C4 O5 123.000 3.000
DPI N10 C4 C3 116.500 3.000
DPI O5 C4 C3 120.500 3.000
DPI C4 C3 HA 108.810 3.000
DPI C4 C3 C6 109.470 3.000
DPI C4 C3 N2 111.600 3.000
DPI HA C3 C6 108.340 3.000
DPI HA C3 N2 108.550 3.000
DPI C6 C3 N2 110.000 3.000
DPI C3 C6 HC61 109.470 3.000
DPI C3 C6 HC62 109.470 3.000
DPI C3 C6 C7 111.000 3.000
DPI HC61 C6 HC62 107.900 3.000
DPI HC61 C6 C7 109.470 3.000
DPI HC62 C6 C7 109.470 3.000
DPI C6 C7 HC7 108.340 3.000
DPI C6 C7 C9 111.000 3.000
DPI C6 C7 C8 111.000 3.000
DPI HC7 C7 C9 108.340 3.000
DPI HC7 C7 C8 108.340 3.000
DPI C9 C7 C8 111.000 3.000
DPI C7 C9 HE3 109.470 3.000
DPI C7 C9 HD2 109.470 3.000
DPI C7 C9 HB1 109.470 3.000
DPI HE3 C9 HD2 109.470 3.000
DPI HE3 C9 HB1 109.470 3.000
DPI HD2 C9 HB1 109.470 3.000
DPI C7 C8 HD3 109.470 3.000
DPI C7 C8 HB2 109.470 3.000
DPI C7 C8 HA1 109.470 3.000
DPI HD3 C8 HB2 109.470 3.000
DPI HD3 C8 HA1 109.470 3.000
DPI HB2 C8 HA1 109.470 3.000
DPI C3 N2 HN2 118.500 3.000
DPI C3 N2 C1 120.000 3.000
DPI HN2 N2 C1 118.500 3.000
DPI N2 C1 HC3 109.470 3.000
DPI N2 C1 HC2 109.470 3.000
DPI N2 C1 HC1 109.470 3.000
DPI HC3 C1 HC2 109.470 3.000
DPI HC3 C1 HC1 109.470 3.000
DPI HC2 C1 HC1 109.470 3.000
DPI C40 C41 O42 120.000 3.000
DPI C40 C41 C39 120.000 3.000
DPI O42 C41 C39 120.000 3.000
DPI C41 O42 C2D 120.000 3.000
DPI O42 C2D "HC'2" 109.470 3.000
DPI O42 C2D "O7'" 109.470 3.000
DPI O42 C2D C3D 109.470 3.000
DPI "HC'2" C2D "O7'" 109.470 3.000
DPI "HC'2" C2D C3D 108.340 3.000
DPI "O7'" C2D C3D 109.470 3.000
DPI C2D "O7'" "C6'" 111.800 3.000
DPI "O7'" "C6'" "HC'6" 109.470 3.000
DPI "O7'" "C6'" C2A 109.470 3.000
DPI "O7'" "C6'" C5D 109.470 3.000
DPI "HC'6" "C6'" C2A 108.340 3.000
DPI "HC'6" "C6'" C5D 108.340 3.000
DPI C2A "C6'" C5D 111.000 3.000
DPI "C6'" C2A H2A1 109.470 3.000
DPI "C6'" C2A H2A2 109.470 3.000
DPI "C6'" C2A O3A 109.470 3.000
DPI H2A1 C2A H2A2 107.900 3.000
DPI H2A1 C2A O3A 109.470 3.000
DPI H2A2 C2A O3A 109.470 3.000
DPI C2A O3A HOA3 109.470 3.000
DPI "C6'" C5D HCA5 108.340 3.000
DPI "C6'" C5D O1A 109.470 3.000
DPI "C6'" C5D C4D 111.000 3.000
DPI HCA5 C5D O1A 109.470 3.000
DPI HCA5 C5D C4D 108.340 3.000
DPI O1A C5D C4D 109.470 3.000
DPI C5D O1A HOA1 109.470 3.000
DPI C5D C4D HCA4 108.340 3.000
DPI C5D C4D O9D 109.470 3.000
DPI C5D C4D C3D 111.000 3.000
DPI HCA4 C4D O9D 109.470 3.000
DPI HCA4 C4D C3D 108.340 3.000
DPI O9D C4D C3D 109.470 3.000
DPI C4D O9D HOA9 109.470 3.000
DPI C4D C3D "HC'3" 108.340 3.000
DPI C4D C3D "O8'" 109.470 3.000
DPI C4D C3D C2D 111.000 3.000
DPI "HC'3" C3D "O8'" 109.470 3.000
DPI "HC'3" C3D C2D 108.340 3.000
DPI "O8'" C3D C2D 109.470 3.000
DPI C3D "O8'" C4A 111.800 3.000
DPI "O8'" C4A HCAA 109.470 3.000
DPI "O8'" C4A O9A 109.470 3.000
DPI "O8'" C4A C5A 109.470 3.000
DPI HCAA C4A O9A 109.470 3.000
DPI HCAA C4A C5A 108.340 3.000
DPI O9A C4A C5A 109.470 3.000
DPI C4A O9A C8A 111.800 3.000
DPI O9A C8A HCA8 109.470 3.000
DPI O9A C8A C4B 109.470 3.000
DPI O9A C8A C7A 109.470 3.000
DPI HCA8 C8A C4B 108.340 3.000
DPI HCA8 C8A C7A 108.340 3.000
DPI C4B C8A C7A 111.000 3.000
DPI C8A C4B H4B3 109.470 3.000
DPI C8A C4B H4B2 109.470 3.000
DPI C8A C4B H4B1 109.470 3.000
DPI H4B3 C4B H4B2 109.470 3.000
DPI H4B3 C4B H4B1 109.470 3.000
DPI H4B2 C4B H4B1 109.470 3.000
DPI C8A C7A HCA7 108.340 3.000
DPI C8A C7A O3B 109.470 3.000
DPI C8A C7A C6A 111.000 3.000
DPI HCA7 C7A O3B 109.470 3.000
DPI HCA7 C7A C6A 108.340 3.000
DPI O3B C7A C6A 109.470 3.000
DPI C7A O3B HOB3 109.470 3.000
DPI C7A C6A HCA6 108.340 3.000
DPI C7A C6A O2B 109.470 3.000
DPI C7A C6A C5A 111.000 3.000
DPI HCA6 C6A O2B 109.470 3.000
DPI HCA6 C6A C5A 108.340 3.000
DPI O2B C6A C5A 109.470 3.000
DPI C6A O2B HOB2 109.470 3.000
DPI C6A C5A HCAB 108.340 3.000
DPI C6A C5A O1B 109.470 3.000
DPI C6A C5A C4A 111.000 3.000
DPI HCAB C5A O1B 109.470 3.000
DPI HCAB C5A C4A 108.340 3.000
DPI O1B C5A C4A 109.470 3.000
DPI C5A O1B HOB1 109.470 3.000
DPI C41 C39 C37 120.000 3.000
DPI C41 C39 O66 120.000 3.000
DPI C37 C39 O66 120.000 3.000
DPI C39 C37 HC73 120.000 3.000
DPI C39 C37 C36 120.000 3.000
DPI HC73 C37 C36 120.000 3.000
DPI C39 O66 C65 120.000 3.000
DPI O66 C65 C63 120.000 3.000
DPI O66 C65 C64 120.000 3.000
DPI C63 C65 C64 120.000 3.000
DPI C65 C63 HC36 120.000 3.000
DPI C65 C63 C61 120.000 3.000
DPI HC36 C63 C61 120.000 3.000
DPI C63 C61 HC16 120.000 3.000
DPI C63 C61 C60 120.000 3.000
DPI HC16 C61 C60 120.000 3.000
DPI C65 C64 HC46 120.000 3.000
DPI C65 C64 C62 120.000 3.000
DPI HC46 C64 C62 120.000 3.000
DPI C64 C62 HC26 120.000 3.000
DPI C64 C62 C60 120.000 3.000
DPI HC26 C62 C60 120.000 3.000
DPI C62 C60 C58 120.000 3.000
DPI C62 C60 C61 120.000 3.000
DPI C58 C60 C61 120.000 3.000
DPI C60 C58 HC85 109.470 3.000
DPI C60 C58 O59 109.470 3.000
DPI C60 C58 C55 109.470 3.000
DPI HC85 C58 O59 109.470 3.000
DPI HC85 C58 C55 108.340 3.000
DPI O59 C58 C55 109.470 3.000
DPI C58 O59 "C1'" 111.800 3.000
DPI O59 "C1'" "HC'1" 109.470 3.000
DPI O59 "C1'" "O6'" 109.470 3.000
DPI O59 "C1'" "C2'" 109.470 3.000
DPI "HC'1" "C1'" "O6'" 109.470 3.000
DPI "HC'1" "C1'" "C2'" 108.340 3.000
DPI "O6'" "C1'" "C2'" 109.470 3.000
DPI "C1'" "O6'" "C5'" 111.800 3.000
DPI "O6'" "C5'" "HC'5" 109.470 3.000
DPI "O6'" "C5'" C1D 109.470 3.000
DPI "O6'" "C5'" "C4'" 109.470 3.000
DPI "HC'5" "C5'" C1D 108.340 3.000
DPI "HC'5" "C5'" "C4'" 108.340 3.000
DPI C1D "C5'" "C4'" 111.000 3.000
DPI "C5'" C1D "H1'3" 109.470 3.000
DPI "C5'" C1D "H1'2" 109.470 3.000
DPI "C5'" C1D "H1'1" 109.470 3.000
DPI "H1'3" C1D "H1'2" 109.470 3.000
DPI "H1'3" C1D "H1'1" 109.470 3.000
DPI "H1'2" C1D "H1'1" 109.470 3.000
DPI "C5'" "C4'" "HC'4" 108.340 3.000
DPI "C5'" "C4'" "O9'" 109.470 3.000
DPI "C5'" "C4'" "C3'" 111.000 3.000
DPI "HC'4" "C4'" "O9'" 109.470 3.000
DPI "HC'4" "C4'" "C3'" 108.340 3.000
DPI "O9'" "C4'" "C3'" 109.470 3.000
DPI "C4'" "O9'" "HO'9" 109.470 3.000
DPI "C4'" "C3'" "N8'" 109.500 3.000
DPI "C4'" "C3'" "C7'" 111.000 3.000
DPI "C4'" "C3'" "C2'" 111.000 3.000
DPI "N8'" "C3'" "C7'" 109.500 3.000
DPI "N8'" "C3'" "C2'" 109.500 3.000
DPI "C7'" "C3'" "C2'" 111.000 3.000
DPI "C3'" "N8'" "H8'2" 120.000 3.000
DPI "C3'" "N8'" "H8'1" 120.000 3.000
DPI "H8'2" "N8'" "H8'1" 120.000 3.000
DPI "C3'" "C7'" "H7'3" 109.470 3.000
DPI "C3'" "C7'" "H7'2" 109.470 3.000
DPI "C3'" "C7'" "H7'1" 109.470 3.000
DPI "H7'3" "C7'" "H7'2" 109.470 3.000
DPI "H7'3" "C7'" "H7'1" 109.470 3.000
DPI "H7'2" "C7'" "H7'1" 109.470 3.000
DPI "C3'" "C2'" "H2'2" 109.470 3.000
DPI "C3'" "C2'" "H2'1" 109.470 3.000
DPI "C3'" "C2'" "C1'" 111.000 3.000
DPI "H2'2" "C2'" "H2'1" 107.900 3.000
DPI "H2'2" "C2'" "C1'" 109.470 3.000
DPI "H2'1" "C2'" "C1'" 109.470 3.000
DPI C58 C55 HC55 108.340 3.000
DPI C58 C55 N54 110.000 3.000
DPI C58 C55 C56 109.470 3.000
DPI HC55 C55 N54 108.550 3.000
DPI HC55 C55 C56 108.810 3.000
DPI N54 C55 C56 111.600 3.000
DPI C55 N54 HN45 118.500 3.000
DPI C55 N54 C45 121.500 3.000
DPI HN45 N54 C45 120.000 3.000
DPI N54 C45 O46 123.000 3.000
DPI N54 C45 C44 116.500 3.000
DPI O46 C45 C44 120.500 3.000
DPI C55 C56 O57 120.500 3.000
DPI C55 C56 N68 116.500 3.000
DPI O57 C56 N68 123.000 3.000
DPI C56 N68 HN86 120.000 3.000
DPI C56 N68 C69 121.500 3.000
DPI HN86 N68 C69 118.500 3.000
DPI N68 C69 HC96 108.550 3.000
DPI N68 C69 C70 111.600 3.000
DPI N68 C69 C72 109.470 3.000
DPI HC96 C69 C70 108.810 3.000
DPI HC96 C69 C72 109.470 3.000
DPI C70 C69 C72 109.500 3.000
DPI C69 C70 O80 118.500 3.000
DPI C69 C70 O71 118.500 3.000
DPI O80 C70 O71 123.000 3.000
DPI C69 C72 C74 120.000 3.000
DPI C69 C72 C73 120.000 3.000
DPI C74 C72 C73 120.000 3.000
DPI C72 C74 HC47 120.000 3.000
DPI C72 C74 C77 120.000 3.000
DPI HC47 C74 C77 120.000 3.000
DPI C74 C77 O78 120.000 3.000
DPI C74 C77 C76 120.000 3.000
DPI O78 C77 C76 120.000 3.000
DPI C77 O78 HO87 109.470 3.000
DPI C77 C76 HC67 120.000 3.000
DPI C77 C76 C75 120.000 3.000
DPI HC67 C76 C75 120.000 3.000
DPI C76 C75 O79 120.000 3.000
DPI C76 C75 C73 120.000 3.000
DPI O79 C75 C73 120.000 3.000
DPI C75 O79 HO97 109.470 3.000
DPI C75 C73 C50 120.000 3.000
DPI C75 C73 C72 120.000 3.000
DPI C50 C73 C72 120.000 3.000
DPI C73 C50 C48 120.000 3.000
DPI C73 C50 C52 120.000 3.000
DPI C48 C50 C52 120.000 3.000
DPI C50 C48 HC84 120.000 3.000
DPI C50 C48 C47 120.000 3.000
DPI HC84 C48 C47 120.000 3.000
DPI C50 C52 O53 120.000 3.000
DPI C50 C52 C51 120.000 3.000
DPI O53 C52 C51 120.000 3.000
DPI C52 O53 HO35 109.470 3.000
DPI C52 C51 HC15 120.000 3.000
DPI C52 C51 C49 120.000 3.000
DPI HC15 C51 C49 120.000 3.000
DPI C51 C49 HC94 120.000 3.000
DPI C51 C49 C47 120.000 3.000
DPI HC94 C49 C47 120.000 3.000
DPI C49 C47 C44 120.000 3.000
DPI C49 C47 C48 120.000 3.000
DPI C44 C47 C48 120.000 3.000
DPI C47 C44 HC44 109.470 3.000
DPI C47 C44 N43 109.470 3.000
DPI C47 C44 C45 109.500 3.000
DPI HC44 C44 N43 108.550 3.000
DPI HC44 C44 C45 108.810 3.000
DPI N43 C44 C45 111.600 3.000
DPI C44 N43 HN34 118.500 3.000
DPI C44 N43 C34 121.500 3.000
DPI HN34 N43 C34 120.000 3.000
DPI N43 C34 O35 123.000 3.000
DPI N43 C34 C33 116.500 3.000
DPI O35 C34 C33 120.500 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
DPI CONST_1 O30 C29 N31 H311 0.000 0.000 0
DPI var_1 O30 C29 C28 C25 -30.474 20.000 3
DPI var_2 C29 C28 C25 C26 95.488 20.000 3
DPI var_3 C28 C25 N24 C12 58.931 20.000 3
DPI CONST_2 C25 N24 C12 O13 0.000 0.000 0
DPI var_4 C28 C25 C26 N32 -160.252 20.000 3
DPI CONST_3 C25 C26 N32 C33 180.000 0.000 0
DPI var_5 C26 N32 C33 C36 51.964 20.000 3
DPI var_6 N32 C33 C34 N43 -133.926 20.000 3
DPI var_7 N32 C33 C36 C38 30.730 20.000 1
DPI CONST_4 C33 C36 C37 C39 180.000 0.000 0
DPI CONST_5 C33 C36 C38 C40 180.000 0.000 0
DPI CONST_6 C36 C38 C40 C41 0.000 0.000 0
DPI var_8 C38 C40 O22 C21 -13.075 20.000 1
DPI var_9 C40 O22 C21 C20 93.655 20.000 1
DPI CONST_7 O22 C21 C19 CL1 0.000 0.000 0
DPI CONST_8 C21 C19 C17 C16 0.000 0.000 0
DPI CONST_9 O22 C21 C20 C18 180.000 0.000 0
DPI CONST_10 C21 C20 C18 C16 0.000 0.000 0
DPI CONST_11 C20 C18 C16 C14 180.000 0.000 0
DPI CONST_12 C18 C16 C17 C19 0.000 0.000 0
DPI var_10 C18 C16 C14 C11 -70.231 20.000 1
DPI var_11 C16 C14 O15 HO51 79.606 20.000 1
DPI var_12 C16 C14 C11 N10 163.792 20.000 3
DPI var_13 C14 C11 C12 N24 73.374 20.000 3
DPI var_14 C14 C11 N10 C4 -141.422 20.000 3
DPI CONST_13 C11 N10 C4 C3 180.000 0.000 0
DPI var_15 N10 C4 C3 N2 -157.227 20.000 3
DPI var_16 C4 C3 C6 C7 -125.400 20.000 3
DPI var_17 C3 C6 C7 C8 8.610 20.000 3
DPI var_18 C6 C7 C9 HB1 -68.544 20.000 3
DPI var_19 C6 C7 C8 HA1 58.225 20.000 3
DPI var_20 C4 C3 N2 C1 109.898 20.000 3
DPI var_21 C3 N2 C1 HC1 -56.286 20.000 1
DPI CONST_14 C38 C40 C41 C39 0.000 0.000 0
DPI var_22 C40 C41 O42 C2D -88.933 20.000 1
DPI var_23 C41 O42 C2D "O7'" -87.248 20.000 1
DPI var_24 O42 C2D C3D C4D 180.000 20.000 3
DPI var_25 O42 C2D "O7'" "C6'" 180.000 20.000 1
DPI var_26 C2D "O7'" "C6'" C5D 60.000 20.000 1
DPI var_27 "O7'" "C6'" C2A O3A 114.938 20.000 3
DPI var_28 "C6'" C2A O3A HOA3 178.207 20.000 1
DPI var_29 "O7'" "C6'" C5D C4D -60.000 20.000 3
DPI var_30 "C6'" C5D O1A HOA1 -170.844 20.000 1
DPI var_31 "C6'" C5D C4D C3D 60.000 20.000 3
DPI var_32 C5D C4D O9D HOA9 65.877 20.000 1
DPI var_33 C5D C4D C3D "O8'" 180.000 20.000 3
DPI var_34 C4D C3D "O8'" C4A -102.781 20.000 1
DPI var_35 C3D "O8'" C4A O9A -67.177 20.000 1
DPI var_36 "O8'" C4A C5A C6A 150.000 20.000 3
DPI var_37 "O8'" C4A O9A C8A -90.000 20.000 1
DPI var_38 C4A O9A C8A C7A -60.000 20.000 1
DPI var_39 O9A C8A C4B H4B1 -178.874 20.000 3
DPI var_40 O9A C8A C7A C6A 30.000 20.000 3
DPI var_41 C8A C7A O3B HOB3 60.909 20.000 1
DPI var_42 C8A C7A C6A C5A 30.000 20.000 3
DPI var_43 C7A C6A O2B HOB2 54.376 20.000 1
DPI var_44 C7A C6A C5A O1B 180.000 20.000 3
DPI var_45 C6A C5A O1B HOB1 57.322 20.000 1
DPI CONST_15 C40 C41 C39 O66 180.000 0.000 0
DPI CONST_16 C41 C39 C37 C36 0.000 0.000 0
DPI var_46 C41 C39 O66 C65 -171.395 20.000 1
DPI var_47 C39 O66 C65 C64 79.330 20.000 1
DPI CONST_17 O66 C65 C63 C61 180.000 0.000 0
DPI CONST_18 C65 C63 C61 C60 0.000 0.000 0
DPI CONST_19 O66 C65 C64 C62 180.000 0.000 0
DPI CONST_20 C65 C64 C62 C60 0.000 0.000 0
DPI CONST_21 C64 C62 C60 C58 180.000 0.000 0
DPI CONST_22 C62 C60 C61 C63 0.000 0.000 0
DPI var_48 C62 C60 C58 C55 -81.758 20.000 1
DPI var_49 C60 C58 O59 "C1'" -80.670 20.000 1
DPI var_50 C58 O59 "C1'" "O6'" -69.884 20.000 1
DPI var_51 O59 "C1'" "C2'" "C3'" 60.000 20.000 3
DPI var_52 O59 "C1'" "O6'" "C5'" -60.000 20.000 1
DPI var_53 "C1'" "O6'" "C5'" "C4'" -60.000 20.000 1
DPI var_54 "O6'" "C5'" C1D "H1'1" -176.736 20.000 3
DPI var_55 "O6'" "C5'" "C4'" "C3'" 60.000 20.000 3
DPI var_56 "C5'" "C4'" "O9'" "HO'9" 175.127 20.000 1
DPI var_57 "C5'" "C4'" "C3'" "C2'" -60.000 20.000 1
DPI var_58 "C4'" "C3'" "N8'" "H8'1" 178.138 20.000 1
DPI var_59 "C4'" "C3'" "C7'" "H7'1" -54.572 20.000 1
DPI var_60 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 1
DPI var_61 C60 C58 C55 C56 175.257 20.000 3
DPI var_62 C58 C55 N54 C45 130.838 20.000 3
DPI CONST_23 C55 N54 C45 O46 180.000 0.000 0
DPI var_63 C58 C55 C56 N68 -94.779 20.000 3
DPI CONST_24 C55 C56 N68 C69 180.000 0.000 0
DPI var_64 C56 N68 C69 C72 147.571 20.000 3
DPI var_65 N68 C69 C70 O71 154.248 20.000 3
DPI var_66 N68 C69 C72 C74 105.570 20.000 1
DPI CONST_25 C69 C72 C73 C75 180.000 0.000 0
DPI CONST_26 C69 C72 C74 C77 180.000 0.000 0
DPI CONST_27 C72 C74 C77 C76 0.000 0.000 0
DPI var_67 C74 C77 O78 HO87 0.034 20.000 1
DPI CONST_28 C74 C77 C76 C75 0.000 0.000 0
DPI CONST_29 C77 C76 C75 C73 0.000 0.000 0
DPI var_68 C76 C75 O79 HO97 -176.202 20.000 1
DPI CONST_30 C76 C75 C73 C50 180.000 0.000 0
DPI CONST_31 C75 C73 C50 C52 0.000 0.000 0
DPI CONST_32 C73 C50 C48 C47 180.000 0.000 0
DPI CONST_33 C73 C50 C52 C51 180.000 0.000 0
DPI var_69 C50 C52 O53 HO35 179.373 20.000 1
DPI CONST_34 C50 C52 C51 C49 0.000 0.000 0
DPI CONST_35 C52 C51 C49 C47 0.000 0.000 0
DPI CONST_36 C51 C49 C47 C44 180.000 0.000 0
DPI CONST_37 C49 C47 C48 C50 0.000 0.000 0
DPI var_70 C49 C47 C44 N43 -60.650 20.000 1
DPI var_71 C47 C44 C45 N54 83.624 20.000 3
DPI var_72 C47 C44 N43 C34 -86.284 20.000 3
DPI CONST_38 C44 N43 C34 O35 0.000 0.000 0
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
DPI chir_01 C3 N2 C4 C6 negativ
DPI chir_02 C7 C6 C8 C9 positiv
DPI chir_03 C11 N10 C12 C14 negativ
DPI chir_04 C14 C11 O15 C16 positiv
DPI chir_05 C25 N24 C26 C28 positiv
DPI chir_06 C33 N32 C34 C36 negativ
DPI chir_07 C44 N43 C45 C47 negativ
DPI chir_08 C55 N54 C56 C58 positiv
DPI chir_09 C58 C55 O59 C60 positiv
DPI chir_10 C69 N68 C70 C72 positiv
DPI chir_11 "C1'" O59 "C2'" "O6'" negativ
DPI chir_12 "C3'" "C2'" "C4'" "C7'" positiv
DPI chir_13 "C4'" "C3'" "C5'" "O9'" positiv
DPI chir_14 "C5'" "C4'" "O6'" C1D negativ
DPI chir_15 C2D O42 C3D "O7'" negativ
DPI chir_16 C3D C2D C4D "O8'" negativ
DPI chir_17 C4D C3D C5D O9D positiv
DPI chir_18 C5D C4D "C6'" O1A negativ
DPI chir_19 "C6'" C5D "O7'" C2A positiv
DPI chir_20 C4A "O8'" C5A O9A negativ
DPI chir_21 C5A C4A C6A O1B negativ
DPI chir_22 C6A C5A C7A O2B negativ
DPI chir_23 C7A C6A C8A O3B positiv
DPI chir_24 C8A C7A O9A C4B 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
DPI plan-1 N2 0.020
DPI plan-1 C1 0.020
DPI plan-1 C3 0.020
DPI plan-1 HN2 0.020
DPI plan-2 C4 0.020
DPI plan-2 C3 0.020
DPI plan-2 O5 0.020
DPI plan-2 N10 0.020
DPI plan-2 HN01 0.020
DPI plan-3 N10 0.020
DPI plan-3 C4 0.020
DPI plan-3 C11 0.020
DPI plan-3 HN01 0.020
DPI plan-4 C12 0.020
DPI plan-4 C11 0.020
DPI plan-4 O13 0.020
DPI plan-4 N24 0.020
DPI plan-4 HN42 0.020
DPI plan-5 C16 0.020
DPI plan-5 C14 0.020
DPI plan-5 C17 0.020
DPI plan-5 C18 0.020
DPI plan-5 C19 0.020
DPI plan-5 C20 0.020
DPI plan-5 C21 0.020
DPI plan-5 HC71 0.020
DPI plan-5 HC81 0.020
DPI plan-5 CL1 0.020
DPI plan-5 HC02 0.020
DPI plan-5 O22 0.020
DPI plan-6 N24 0.020
DPI plan-6 C12 0.020
DPI plan-6 C25 0.020
DPI plan-6 HN42 0.020
DPI plan-7 C26 0.020
DPI plan-7 C25 0.020
DPI plan-7 O27 0.020
DPI plan-7 N32 0.020
DPI plan-7 HN23 0.020
DPI plan-8 N32 0.020
DPI plan-8 C26 0.020
DPI plan-8 C33 0.020
DPI plan-8 HN23 0.020
DPI plan-9 C34 0.020
DPI plan-9 C33 0.020
DPI plan-9 O35 0.020
DPI plan-9 N43 0.020
DPI plan-9 HN34 0.020
DPI plan-10 C36 0.020
DPI plan-10 C33 0.020
DPI plan-10 C37 0.020
DPI plan-10 C38 0.020
DPI plan-10 C39 0.020
DPI plan-10 C40 0.020
DPI plan-10 C41 0.020
DPI plan-10 HC73 0.020
DPI plan-10 HC83 0.020
DPI plan-10 O66 0.020
DPI plan-10 O22 0.020
DPI plan-10 O42 0.020
DPI plan-11 N43 0.020
DPI plan-11 C34 0.020
DPI plan-11 C44 0.020
DPI plan-11 HN34 0.020
DPI plan-12 C45 0.020
DPI plan-12 C44 0.020
DPI plan-12 O46 0.020
DPI plan-12 N54 0.020
DPI plan-12 HN45 0.020
DPI plan-13 C47 0.020
DPI plan-13 C44 0.020
DPI plan-13 C48 0.020
DPI plan-13 C49 0.020
DPI plan-13 C50 0.020
DPI plan-13 C51 0.020
DPI plan-13 C52 0.020
DPI plan-13 HC84 0.020
DPI plan-13 HC94 0.020
DPI plan-13 C73 0.020
DPI plan-13 HC15 0.020
DPI plan-13 O53 0.020
DPI plan-14 N54 0.020
DPI plan-14 C45 0.020
DPI plan-14 C55 0.020
DPI plan-14 HN45 0.020
DPI plan-15 C56 0.020
DPI plan-15 C55 0.020
DPI plan-15 O57 0.020
DPI plan-15 N68 0.020
DPI plan-15 HN86 0.020
DPI plan-16 C60 0.020
DPI plan-16 C58 0.020
DPI plan-16 C61 0.020
DPI plan-16 C62 0.020
DPI plan-16 C63 0.020
DPI plan-16 C64 0.020
DPI plan-16 C65 0.020
DPI plan-16 HC16 0.020
DPI plan-16 HC26 0.020
DPI plan-16 HC36 0.020
DPI plan-16 HC46 0.020
DPI plan-16 O66 0.020
DPI plan-17 N68 0.020
DPI plan-17 C56 0.020
DPI plan-17 C69 0.020
DPI plan-17 HN86 0.020
DPI plan-18 C70 0.020
DPI plan-18 C69 0.020
DPI plan-18 O71 0.020
DPI plan-18 O80 0.020
DPI plan-19 C72 0.020
DPI plan-19 C69 0.020
DPI plan-19 C73 0.020
DPI plan-19 C74 0.020
DPI plan-19 C75 0.020
DPI plan-19 C76 0.020
DPI plan-19 C77 0.020
DPI plan-19 C50 0.020
DPI plan-19 HC47 0.020
DPI plan-19 O79 0.020
DPI plan-19 HC67 0.020
DPI plan-19 O78 0.020
DPI plan-20 "N8'" 0.020
DPI plan-20 "C3'" 0.020
DPI plan-20 "H8'1" 0.020
DPI plan-20 "H8'2" 0.020
DPI plan-21 C29 0.020
DPI plan-21 C28 0.020
DPI plan-21 O30 0.020
DPI plan-21 N31 0.020
DPI plan-21 H312 0.020
DPI plan-21 H311 0.020
DPI plan-22 N31 0.020
DPI plan-22 C29 0.020
DPI plan-22 H311 0.020
DPI plan-22 H312 0.020
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