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pu_al_data.data
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# Nuwan Dewapriya (2020/07/01); Data for the polymer chain was created by EMC v9.4.4, build Jul 2 2019 14:55:34
2938 atoms
957 bonds
1772 angles
2577 dihedrals
1008 impropers
11 atom types
15 bond types
27 angle types
35 dihedral types
20 improper types
-10.2620 58.7327 xlo xhi
-10.3169 58.7214 ylo yhi
-10.2501 91.0896 zlo zhi
Masses
1 12.01115 # c
2 1.00797 # hc
3 15.99940 # o_2
4 12.01100 # c_2
5 15.99940 # o_1
6 14.01000 # n_2
7 1.00800 # hn2
8 12.01115 # cp
9 12.01115 # c_1
10 15.99940 # oc
11 26.982
Atoms
581 1 8 -0.126800000000000 13.8299075452070 13.1957457506931 33.2929472635040
853 1 1 -0.106000000000000 31.0737053025674 14.9498110068771 56.8604297366525
933 1 2 0.0530000000000000 33.7103148851108 12.3242933712584 59.9759921819032
854 1 2 0.0530000000000000 31.7966604491227 14.5063516289196 57.5538616507767
932 1 2 0.0530000000000000 32.6557634036126 10.9968412985947 60.5818263635562
931 1 1 0.0270000000000000 32.6597106934830 11.9051920118996 59.9340915023271
935 1 1 -0.0260000000000000 31.4045892910691 12.9302257568580 61.7392515407408
835 1 1 -0.106000000000000 32.4380410921112 11.5573523527367 58.4393576312924
719 1 2 0.0530000000000000 14.0249507767917 31.5971297304163 57.2244700355565
582 1 2 0.126800000000000 13.0153410393398 12.5454698970328 33.6195724027557
584 1 2 0.126800000000000 14.0341200034450 13.8980592942039 35.3038530165942
583 1 8 -0.126800000000000 14.3595262732008 14.0451766261391 34.2768004809486
934 1 10 -0.266000000000000 31.6201990601343 12.7173400528135 60.3523060326513
836 1 2 0.0530000000000000 32.4061077091185 12.5242895887944 57.9139587536872
936 1 2 0.0530000000000000 32.2404256625235 13.4934571585693 62.2880690581568
855 1 2 0.0530000000000000 31.0145796283408 14.4237637244933 55.9092348003338
722 1 2 0.0530000000000000 15.9994531641739 32.0649669716680 58.8315785867724
723 1 2 0.0530000000000000 16.0288414432149 32.7450626894052 57.2011006783508
585 1 8 0.237000000000000 15.5546028362087 14.7081315490534 34.1106730047079
721 1 1 -0.106000000000000 16.1458658169075 31.7631909630790 57.7215826243542
837 1 2 0.0530000000000000 33.2752813383723 10.9435778637733 58.0457885537245
718 1 1 -0.106000000000000 14.9116522924173 30.9002501626759 57.2894686596250
650 1 2 0.0530000000000000 13.8807641510969 15.5627040293612 38.7500661426810
937 1 2 0.0530000000000000 31.2264357692282 11.9351313262047 62.2918181222110
590 1 6 -0.726000000000000 16.3333671367047 15.3541572560205 35.1633361607217
452 1 2 0.0530000000000000 14.7496166475158 11.5144427891784 39.2660357581976
938 1 2 0.0530000000000000 30.4959301983945 13.4771195409105 61.8318311596518
451 1 1 -0.106000000000000 14.7743554921365 11.7819183906121 40.3706903690922
455 1 2 0.0530000000000000 13.1860772592727 10.2396639125738 40.4910467119485
383 1 2 0.126800000000000 21.3911353249087 13.9748119986444 59.9449579877745
382 1 8 -0.126800000000000 21.3862724921965 14.0837771322970 58.8593264950393
386 1 8 0 20.1660148055541 13.8561137737508 56.8075092807880
384 1 8 -0.126800000000000 20.4170868905773 13.4579786388998 58.0874964898285
385 1 2 0.126800000000000 19.7491022881982 12.7457243788825 58.6804205334308
396 1 2 0.126800000000000 21.0232559398466 11.1192241624394 56.7512387204764
387 1 8 -0.126800000000000 20.9049388888551 14.9147699050567 56.2930040771951
734 1 2 0.0530000000000000 20.3770104305677 31.5141323016200 58.2390168789269
724 1 1 -0.106000000000000 17.6570771428203 31.2894935854624 57.5853857009725
725 1 2 0.0530000000000000 18.3995480638052 32.0538227851581 57.9924494845842
393 1 2 0.0530000000000000 18.3488811272735 12.7604856108050 56.6811357524181
391 1 1 -0.106000000000000 19.1572877996584 13.1501792852978 56.0009822566490
395 1 8 -0.126800000000000 20.7300176362498 11.0933745287397 55.5924223187055
726 1 2 0.0530000000000000 17.8210415207245 31.2217745552989 56.5034716430274
593 1 5 -0.585000000000000 16.1659101858045 13.9752448736389 36.9479343539884
447 1 2 0.0530000000000000 17.2597843069716 10.8364589437285 39.4416340611987
381 1 8 0.237000000000000 22.1940686008847 15.1152005127469 58.3516171178736
389 1 8 -0.126800000000000 21.9031162344627 15.4702201368668 57.0240847003637
592 1 4 0.885000000000000 16.6244362020134 14.9240312427729 36.3712179563712
596 1 2 0.0530000000000000 18.2771850783884 14.3836478061223 38.2191668315174
440 1 2 0.0530000000000000 20.2292838635497 11.4171402765640 39.5146999955987
392 1 2 0.0530000000000000 18.6687513788267 13.7897153978933 55.2609022100994
394 1 8 0 19.7429939243448 11.9998724249848 55.1039323702645
740 1 2 0.0530000000000000 22.2349817201294 32.4948179869050 58.5158597025909
741 1 2 0.0530000000000000 22.6896959091552 31.7998380217202 60.0361995324471
739 1 1 -0.106000000000000 22.7511204898735 31.6777070479219 58.9436098138565
390 1 2 0.126800000000000 22.4922233875197 16.1692584146349 56.4362562665346
441 1 2 0.0530000000000000 19.6159874523310 9.93964172515955 40.0981434265632
600 1 2 0.0530000000000000 16.5775125501602 15.7453581207654 39.1920558677441
380 1 7 0.378000000000000 23.1069520535860 15.6758997939656 60.2205616638410
398 1 2 0.126800000000000 22.0260097041967 9.49828521716307 55.2930626192217
388 1 2 0.126800000000000 20.5412256691865 15.3856309660104 55.3129084307442
397 1 8 -0.126800000000000 21.2811421062484 10.1804852780039 54.7868480808061
379 1 6 -0.726000000000000 23.2202415939982 15.6167257595961 59.2488331838131
591 1 7 0.378000000000000 16.7385120725099 16.2396517838266 34.9129279410285
595 1 1 0.119000000000000 18.2161679983994 15.4828149469036 38.0761646359721
594 1 3 -0.414000000000000 17.4373700862966 15.8136990303425 36.9230390794816
735 1 2 0.0530000000000000 20.2736660171112 30.5486016089542 59.5136035816197
603 1 2 0.0530000000000000 18.6769607342644 15.1194489979026 40.7049164610815
851 1 2 0.0530000000000000 29.0230575821818 15.4059513537478 56.7617742460085
832 1 1 -0.106000000000000 31.2086460049604 10.7721280853830 58.0931748453818
834 1 2 0.0530000000000000 30.9955304323926 10.9383748746075 57.0183724163157
850 1 1 -0.106000000000000 29.7037235449259 15.0143078280305 57.4911898163594
833 1 2 0.0530000000000000 30.3093816261577 11.1068066943770 58.6436316093525
86 1 2 0.0530000000000000 6.30315928795999 11.7847030632375 35.1389013570273
842 1 2 0.0530000000000000 26.7325152087210 13.7816175951718 60.4624136552330
841 1 1 -0.106000000000000 27.6374424732343 14.2479919536382 60.0782600604929
377 1 4 0.885000000000000 24.3479140346997 15.8843395734903 58.7406382877122
843 1 2 0.0530000000000000 28.3474175525998 13.8425736035981 60.8039670982999
743 1 2 0.0530000000000000 24.7159599085017 32.8347654775833 58.9067170863148
378 1 5 -0.585000000000000 24.6010202493958 16.0041708467110 57.5574945423073
744 1 2 0.0530000000000000 24.2743444303329 31.7650947119403 57.4980396969891
742 1 1 -0.106000000000000 24.2778126487848 31.8954312549690 58.5845581773101
845 1 2 0.0530000000000000 27.6045651359829 12.4525716621993 58.7525713314043
844 1 1 -0.106000000000000 27.8830233112469 13.5469208594225 58.6319426734885
846 1 2 0.0530000000000000 27.2563440239150 14.0298809683202 57.8700685250177
847 1 1 -0.106000000000000 29.2664536917679 13.5471848484527 57.9469364515093
85 1 1 -0.106000000000000 5.82930871445693 11.4163449690004 34.2107868313163
849 1 2 0.0530000000000000 30.0379507005324 13.2151837049484 58.6021439146402
848 1 2 0.0530000000000000 29.3613159752081 12.8493431926688 57.1120717647175
83 1 2 0.0530000000000000 4.16502746508899 12.8566124606079 34.3657276372803
825 1 2 0.0530000000000000 30.1755029471289 10.1822381094148 60.6789723324928
87 1 2 0.0530000000000000 5.11512849544683 10.6855260821201 34.5793585647574
838 1 1 -0.106000000000000 27.5249089395658 15.7735100257730 60.1978488440394
823 1 1 -0.106000000000000 30.1725326176779 9.08884544225037 60.6662730391847
84 1 2 0.0530000000000000 5.56882735250838 13.3953619929032 33.4525722788190
82 1 1 -0.106000000000000 4.90884554645409 12.5370184281184 33.6112902735809
90 1 2 0.0530000000000000 7.43816211764626 10.0944517174972 34.1472806277343
197 1 2 0.126800000000000 25.7093786444411 -5.70987726643595 33.0007567523751
856 1 1 -0.106000000000000 31.6611193428011 16.3071076304654 56.3062247110118
860 1 2 0.0530000000000000 33.6619310597025 15.5133177162482 56.1684268073609
651 1 2 0.0530000000000000 14.8214768066235 16.8754440746375 39.4087669333119
649 1 1 -0.106000000000000 13.8773263360092 16.3197066864630 39.5414336322037
647 1 2 0.0530000000000000 11.6737879288439 16.8202363611177 39.3034239726718
645 1 2 0.0530000000000000 12.4510933355835 17.6930943165699 37.2358001043749
646 1 1 -0.106000000000000 12.6287138055980 17.3933988669079 39.3925662510730
648 1 2 0.0530000000000000 12.6022237636644 18.0666319774043 40.3226864863174
643 1 1 -0.106000000000000 12.7363703125262 18.3176174991421 38.1111105756773
644 1 2 0.0530000000000000 11.8989195265017 19.0369457616288 38.1389338480884
637 1 1 -0.106000000000000 14.4273024735146 20.2165240159243 38.8742184538594
638 1 2 0.0530000000000000 14.5259270299386 19.6441925165249 39.8097397109275
639 1 2 0.0530000000000000 15.4315324738734 20.4949170721991 38.6367821794381
640 1 1 -0.106000000000000 13.9549374801196 19.1062680549038 37.8873457308927
641 1 2 0.0530000000000000 13.8348130543646 19.5700149981973 36.8567860851288
642 1 2 0.0530000000000000 14.7514478491267 18.4021100476437 37.8004154655184
635 1 2 0.0530000000000000 12.5460133537608 20.7825926525571 39.6307719580758
634 1 1 -0.106000000000000 13.4218766848449 21.2985066803746 39.1073942483278
636 1 2 0.0530000000000000 13.0472248706051 21.6821996011068 38.0758755761239
693 1 2 0.0530000000000000 13.7582474136680 21.9412053997458 56.8789665112995
345 1 2 0.0530000000000000 32.2768493112209 1.59570479631760 35.6663537195486
631 1 1 -0.106000000000000 13.8451038070000 22.4179716913140 39.9963752972042
632 1 2 0.0530000000000000 14.6218798341907 22.9471235889090 39.3631410219720
343 1 1 -0.106000000000000 31.5430267719016 1.14487036026502 34.9263336081722
350 1 2 0.0530000000000000 31.5626850898857 -0.551826589849666 37.4623903778334
858 1 2 0.0530000000000000 31.7364218831006 17.0457118076085 57.1350689810070
340 1 1 -0.106000000000000 32.2035514642692 1.35671273293768 33.5819656419482
691 1 1 -0.106000000000000 14.6382510316550 21.8923290970467 56.1744586690242
864 1 2 0.0530000000000000 33.9467179283661 18.0862684308435 56.0160642853930
342 1 2 0.0530000000000000 33.1939225391971 0.939879186710106 33.6454197281885
341 1 2 0.0530000000000000 31.7142852271269 0.850932063516682 32.7871816441577
692 1 2 0.0530000000000000 15.5396293641485 21.6376177645428 56.8808428823056
344 1 2 0.0530000000000000 30.7062340892289 1.88888911765183 35.0049133336788
633 1 2 0.0530000000000000 13.0723343861417 23.2174624261484 40.1571461570650
629 1 2 0.0530000000000000 13.4593600360625 22.1110479975788 42.0639064326176
628 1 1 -0.106000000000000 14.3728394214549 22.1221816838280 41.4471669913515
904 1 2 0.126800000000000 31.1727409287560 22.6900700033169 40.2787411237447
859 1 1 -0.106000000000000 33.0027993129442 16.1358943460682 55.5254995144750
186 1 2 0.0530000000000000 18.0044523359406 20.6612058189138 34.9918299367441
2 1 2 0.0530000000000000 17.9689851447894 18.5619943230374 36.6304655935344
3 1 2 0.0530000000000000 19.3837223320788 19.4880758947148 37.4273032575748
1 1 1 0.119000000000000 18.8408527701170 19.3344992629648 36.4860299461795
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