1 0 0 D-ADENOSINE - with 5' - OH group and 3' - OH group DAN INT 1 CORRECT NOMIT DU BEG 0.0 1 DUMM DU M 0 -1 -2 0.00 0.00 0.00 0.0000 2 DUMM DU M 1 0 -1 1.00 0.00 0.00 0.0000 3 DUMM DU M 2 1 0 1.00 90.00 0.00 0.0000 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4422 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6318 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 6 1.42 110.04 105.60 0.0431 13 H1' H2 E 12 11 9 1.09 109.50 -240.00 0.1838 14 N9 N* S 12 11 9 1.52 109.59 -127.70 -0.0268 15 C8 CK B 14 12 11 1.37 131.20 81.59 0.1607 16 H8 H5 E 15 14 12 1.08 120.00 0.00 0.1877 17 N7 NB S 15 14 12 1.30 113.93 177.00 -0.6175 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0725 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.6897 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9123 21 H61 H E 20 19 18 1.01 120.00 180.00 0.4167 22 H62 H E 20 19 18 1.01 120.00 0.00 0.4167 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7624 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5716 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0598 26 N3 NC S 24 23 19 1.32 129.17 0.00 -0.7417 27 C4 CB E 26 24 23 1.35 110.80 0.00 0.3800 28 C3' CT M 9 6 5 1.53 115.78 -329.11 0.0713 29 H3' H1 E 28 9 6 1.09 109.50 30.00 0.0985 30 C2' CT B 28 9 6 1.53 102.80 -86.30 -0.0854 31 H2'1 HC E 30 28 9 1.09 109.50 120.00 0.0718 32 H2'2 HC E 30 28 9 1.09 109.50 240.00 0.0718 33 O3' OH M 28 9 6 1.42 116.52 -203.47 -0.6549 34 H3T HO M 33 28 9 0.96 114.97 180.00 0.4396 CHARGE ADE resp 0.4422 -0.6318 -0.0069 0.0754 0.0754 0.1629 0.1176 -0.3691 0.0431 0.1838 -0.0268 0.1607 0.1877 -0.6175 0.0725 0.6897 -0.9123 0.4167 0.4167 -0.7624 0.5716 0.0598 -0.7417 0.3800 0.0713 0.0985 -0.0854 0.0718 0.0718 -0.6549 0.4396 IMPROPER C8 C4 N9 C1' C6 H61 N6 H62 N7 N9 C8 H8 N1 N3 C2 H2 C5 N1 C6 N6 LOOP CLOSING EXPLICIT C1' C2' C4 C5 C4 N9 DONE STOP