0 0 2 R-GUANOSINE-with 5'-0 group and 3'-OH group gua.dat GUA INT 0 CHANGE OMIT DU BEG 0.0 1 DUMM DU M 4.00 4.00 4.00 0.0000 2 DUMM DU M 5.00 4.00 4.00 0.0000 3 DUMM DU M 5.00 5.00 4.00 0.0000 4 H3T HO M 3.678 4.058 4.629 0.4376 5 O3' OH M 2.786 3.721 4.516 -0.6541 6 C3' CT M 2.576 2.967 3.331 0.2022 7 H3' H1 E 2.882 3.536 2.453 0.0615 8 C2' CT M 3.425 1.699 3.439 0.0670 9 H2'1 H1 E 4.178 1.697 2.651 0.0972 10 O2' OH S 4.071 1.664 4.714 -0.6139 11 HO'2 HO E 4.591 0.858 4.743 0.4186 12 C1' CT M 2.468 0.738 4.147 0.0191 13 H1' H2 E 2.623 0.685 5.225 0.2006 14 N9 N* S 2.591 -0.679 3.703 0.0492 15 C8 CK B 2.813 -1.180 2.437 0.1374 16 H8 H5 E 2.924 -0.505 1.601 0.1640 17 N7 NB S 2.867 -2.488 2.383 -0.5709 18 C5 CB S 2.667 -2.885 3.700 0.1744 19 C6 C B 2.618 -4.183 4.273 0.4770 20 O6 O E 2.745 -5.275 3.720 -0.5597 21 N1 NA B 2.392 -4.124 5.653 -0.4787 22 H1 H E 2.340 -4.992 6.148 0.3424 23 C2 CA B 2.236 -2.965 6.385 0.7657 24 N2 N2 B 2.028 -3.123 7.700 -0.9672 25 H21 H E 1.963 -3.996 8.204 0.4364 26 H22 H E 1.904 -2.280 8.242 0.4364 27 N3 NC S 2.284 -1.749 5.848 -0.6323 28 C4 CB E 2.503 -1.789 4.506 0.1222 29 O4' OS M 1.142 1.170 3.880 -0.3548 30 C4' CT M 1.166 2.413 3.115 0.1065 31 H4' H1 E 0.392 3.030 3.572 0.1174 32 C5' CT M 0.788 2.111 1.674 0.0558 33 H5'1 H1 E 0.060 1.301 1.657 0.0679 34 H5'2 H1 E 0.351 3.002 1.223 0.0679 IMPROPER C8 C4 N9 C1' C5 N1 C6 O6 C6 C2 N1 H1 C2 H21 N2 H22 N7 N9 C8 H8 N1 N3 C2 N2 LOOP CLOSING EXPLICIT C3' C4' C4 C5 C4 N9 DONE STOP