XTL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.46Å | |
| P | OP2 | sing | 1.61Å | 1.46Å | |
| P | O5' | sing | 1.61Å | 1.64Å | |
| P | OP3 | sing | 1.61Å | 1.42Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.44Å | |
| C5' | C4' | sing | 1.53Å | 1.50Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C4' | C6' | sing | 1.50Å | 1.46Å | |
| C4' | C3' | sing | 1.53Å | 1.55Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C6' | C7' | doub | 1.29Å | 1.33Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | C1' | sing | 1.50Å | 1.55Å | |
| C7' | H7' | sing | 1.08Å | 1.08Å | |
| C3' | O3' | sing | 1.43Å | 1.41Å | |
| C3' | C2' | sing | 1.53Å | 1.52Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.53Å | 1.56Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C1' | N1 | sing | 1.46Å | 1.50Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C6 | C5 | doub | 1.35Å | 1.34Å | |
| C6 | N1 | sing | 1.37Å | 1.37Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C5M | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.42Å | 1.44Å | |
| C5M | H71 | sing | 1.09Å | 1.10Å | |
| C5M | H72 | sing | 1.09Å | 1.10Å | |
| C5M | H73 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C2 | sing | 1.35Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 119.0° | 109.5° |
| OP1 | P | O5' | 108.6° | 109.4° |
| OP1 | P | OP3 | 102.4° | 109.5° |
| OP2 | P | O5' | 106.1° | 109.5° |
| OP2 | P | OP3 | 105.0° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 106.8° |
| O5' | P | OP3 | 116.1° | 109.5° |
| P | O5' | C5' | 120.5° | 106.8° |
| P | OP3 | HOP3 | 109.5° | 106.8° |
| O5' | C5' | C4' | 111.5° | 109.5° |
| O5' | C5' | H5' | 108.4° | 109.5° |
| O5' | C5' | H5'' | 108.8° | 109.5° |
| C4' | C5' | H5' | 108.4° | 109.5° |
| C4' | C5' | H5'' | 108.8° | 109.5° |
| C5' | C4' | C6' | 107.2° | 109.3° |
| C5' | C4' | C3' | 110.4° | 109.4° |
| C5' | C4' | H4' | 110.7° | 109.4° |
| H5' | C5' | H5'' | 111.0° | 109.4° |
| C6' | C4' | C3' | 110.4° | 110.1° |
| C6' | C4' | H4' | 110.6° | 109.4° |
| C4' | C6' | C7' | 129.7° | 124.1° |
| C4' | C6' | H6' | 115.1° | 117.9° |
| C3' | C4' | H4' | 107.5° | 109.4° |
| C4' | C3' | O3' | 104.4° | 109.8° |
| C4' | C3' | C2' | 107.6° | 108.4° |
| C4' | C3' | H3' | 113.8° | 109.7° |
| C7' | C6' | H6' | 115.2° | 118.0° |
| C6' | C7' | C1' | 118.6° | 124.2° |
| C6' | C7' | H7' | 120.7° | 118.0° |
| C1' | C7' | H7' | 120.7° | 117.8° |
| C7' | C1' | C2' | 108.9° | 110.1° |
| C7' | C1' | N1 | 118.6° | 109.3° |
| C7' | C1' | H1' | 102.8° | 109.3° |
| O3' | C3' | C2' | 109.3° | 109.7° |
| O3' | C3' | H3' | 112.3° | 109.7° |
| C3' | O3' | HO3' | 109.5° | 106.8° |
| C2' | C3' | H3' | 109.2° | 109.6° |
| C3' | C2' | C1' | 111.7° | 108.5° |
| C3' | C2' | H2' | 108.2° | 109.6° |
| C3' | C2' | H2'' | 108.7° | 109.6° |
| C1' | C2' | H2' | 108.3° | 109.7° |
| C1' | C2' | H2'' | 108.8° | 109.6° |
| C2' | C1' | N1 | 107.4° | 109.4° |
| C2' | C1' | H1' | 115.0° | 109.4° |
| H2' | C2' | H2'' | 111.2° | 109.8° |
| N1 | C1' | H1' | 104.4° | 109.3° |
| C1' | N1 | C6 | 119.4° | 119.7° |
| C1' | N1 | C2 | 116.8° | 119.7° |
| C5 | C6 | N1 | 121.2° | 119.7° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C6 | C5 | C5M | 121.2° | 120.4° |
| C6 | C5 | C4 | 119.3° | 119.1° |
| N1 | C6 | H6 | 119.4° | 120.1° |
| C6 | N1 | C2 | 123.7° | 120.6° |
| C5M | C5 | C4 | 119.5° | 120.5° |
| C5 | C5M | H71 | 109.5° | 109.5° |
| C5 | C5M | H72 | 109.5° | 109.5° |
| C5 | C5M | H73 | 109.5° | 109.5° |
| C5 | C4 | O4 | 124.8° | 120.3° |
| C5 | C4 | N3 | 114.5° | 119.4° |
| H71 | C5M | H72 | 109.5° | 109.5° |
| H71 | C5M | H73 | 109.4° | 109.5° |
| H72 | C5M | H73 | 109.5° | 109.5° |
| O4 | C4 | N3 | 120.7° | 120.3° |
| C4 | N3 | C2 | 128.4° | 120.2° |
| C4 | N3 | HN3 | 115.8° | 119.9° |
| C2 | N3 | HN3 | 115.8° | 119.9° |
| N3 | C2 | O2 | 123.8° | 119.5° |
| N3 | C2 | N1 | 113.0° | 121.0° |
| O2 | C2 | N1 | 123.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | O5' | 122.7° | 120.0° |
| OP1 | P | OP2 | OP3 | 113.7° | 120.0° |
| OP1 | P | O5' | OP3 | 114.7° | 120.0° |
| OP1 | P | OP2 | HOP2 | 165.0° | 180.0° |
| OP1 | P | O5' | C5' | 29.7° | 55.0° |
| OP1 | P | OP3 | HOP3 | 16.7° | 60.0° |
| OP2 | P | O5' | OP3 | 116.3° | 120.1° |
| OP2 | P | O5' | C5' | 158.7° | 65.0° |
| OP2 | P | OP3 | HOP3 | 108.3° | 60.0° |
| O5' | P | OP2 | HOP2 | 72.3° | 60.0° |
| P | O5' | C5' | C4' | 176.2° | 180.0° |
| P | O5' | C5' | H5' | 64.7° | 60.0° |
| P | O5' | C5' | H5'' | 56.2° | 59.9° |
| O5' | P | OP3 | HOP3 | 134.8° | 180.0° |
| OP3 | P | OP2 | HOP2 | 51.3° | 60.0° |
| OP3 | P | O5' | C5' | 85.0° | 175.0° |
| O5' | C5' | C4' | H5' | 119.2° | 120.0° |
| O5' | C5' | C4' | H5'' | 120.0° | 120.0° |
| O5' | C5' | H5' | H5'' | 119.5° | 120.0° |
| O5' | C5' | C4' | C6' | 66.1° | 64.4° |
| O5' | C5' | C4' | C3' | 54.3° | 175.0° |
| O5' | C5' | C4' | H4' | 173.2° | 55.3° |
| C4' | C5' | H5' | H5'' | 119.4° | 120.0° |
| C5' | C4' | C6' | C3' | 120.4° | 120.1° |
| C5' | C4' | C6' | H4' | 120.8° | 119.7° |
| C5' | C4' | C3' | H4' | 120.8° | 119.7° |
| C5' | C4' | C6' | C7' | 139.4° | 137.2° |
| C5' | C4' | C6' | H6' | 40.6° | 42.7° |
| C5' | C4' | C3' | O3' | 79.5° | 70.7° |
| C5' | C4' | C3' | C2' | 164.5° | 169.5° |
| C5' | C4' | C3' | H3' | 43.3° | 49.8° |
| H5' | C5' | C4' | C6' | 174.7° | 55.6° |
| H5' | C5' | C4' | C3' | 64.9° | 65.0° |
| H5' | C5' | C4' | H4' | 54.0° | 175.3° |
| H5'' | C5' | C4' | C6' | 54.0° | 175.6° |
| H5'' | C5' | C4' | C3' | 174.3° | 54.9° |
| H5'' | C5' | C4' | H4' | 66.8° | 64.8° |
| C6' | C4' | C3' | H4' | 120.8° | 120.2° |
| C4' | C6' | C7' | H6' | 180.0° | 179.9° |
| C4' | C6' | C7' | C1' | 6.4° | 0.4° |
| C4' | C6' | C7' | H7' | 173.6° | 179.5° |
| C6' | C4' | C3' | O3' | 162.1° | 169.2° |
| C6' | C4' | C3' | C2' | 46.1° | 49.4° |
| C6' | C4' | C3' | H3' | 75.1° | 70.2° |
| C3' | C4' | C6' | C7' | 19.0° | 17.1° |
| C3' | C4' | C6' | H6' | 161.0° | 162.8° |
| C4' | C3' | O3' | C2' | 114.9° | 119.1° |
| C4' | C3' | O3' | H3' | 123.7° | 120.5° |
| C4' | C3' | C2' | H3' | 124.0° | 119.7° |
| C4' | C3' | O3' | HO3' | 117.4° | 179.0° |
| C4' | C3' | C2' | C1' | 65.6° | 67.4° |
| C4' | C3' | C2' | H2' | 175.4° | 172.9° |
| C4' | C3' | C2' | H2'' | 54.5° | 52.3° |
| H4' | C4' | C6' | C7' | 99.9° | 103.1° |
| H4' | C4' | C6' | H6' | 80.2° | 77.0° |
| H4' | C4' | C3' | O3' | 41.3° | 49.0° |
| H4' | C4' | C3' | C2' | 74.7° | 70.8° |
| H4' | C4' | C3' | H3' | 164.1° | 169.6° |
| C6' | C7' | C1' | H7' | 180.0° | 179.9° |
| C6' | C7' | C1' | C2' | 21.4° | 17.0° |
| C6' | C7' | C1' | N1 | 101.7° | 103.1° |
| C6' | C7' | C1' | H1' | 143.8° | 137.2° |
| H6' | C6' | C7' | C1' | 173.5° | 179.5° |
| H6' | C6' | C7' | H7' | 6.5° | 0.6° |
| C7' | C1' | C2' | C3' | 51.9° | 49.4° |
| C7' | C1' | C2' | N1 | 129.6° | 120.2° |
| C7' | C1' | C2' | H1' | 114.7° | 120.1° |
| C7' | C1' | C2' | H2' | 170.9° | 169.0° |
| C7' | C1' | C2' | H2'' | 68.1° | 70.3° |
| C7' | C1' | N1 | H1' | 113.6° | 119.6° |
| C7' | C1' | N1 | C6 | 33.7° | 50.1° |
| C7' | C1' | N1 | C2 | 146.3° | 130.0° |
| H7' | C7' | C1' | C2' | 158.6° | 162.8° |
| H7' | C7' | C1' | N1 | 78.3° | 77.0° |
| H7' | C7' | C1' | H1' | 36.2° | 42.6° |
| O3' | C3' | C2' | H3' | 123.2° | 120.4° |
| O3' | C3' | C2' | C1' | 178.3° | 172.7° |
| O3' | C3' | C2' | H2' | 62.6° | 53.0° |
| O3' | C3' | C2' | H2'' | 58.3° | 67.6° |
| C2' | C3' | O3' | HO3' | 127.8° | 60.0° |
| C3' | C2' | C1' | H2' | 119.1° | 119.7° |
| C3' | C2' | C1' | H2'' | 120.0° | 119.7° |
| C3' | C2' | H2' | H2'' | 119.4° | 120.5° |
| C3' | C2' | C1' | N1 | 77.7° | 70.8° |
| C3' | C2' | C1' | H1' | 166.6° | 169.5° |
| H3' | C3' | O3' | HO3' | 6.4° | 60.4° |
| H3' | C3' | C2' | C1' | 58.5° | 52.3° |
| H3' | C3' | C2' | H2' | 60.6° | 67.5° |
| H3' | C3' | C2' | H2'' | 178.5° | 172.0° |
| C1' | C2' | H2' | H2'' | 119.4° | 120.6° |
| C2' | C1' | N1 | H1' | 122.5° | 119.8° |
| C2' | C1' | N1 | C6 | 90.2° | 70.5° |
| C2' | C1' | N1 | C2 | 89.8° | 109.4° |
| H2' | C2' | C1' | N1 | 41.3° | 48.9° |
| H2' | C2' | C1' | H1' | 74.4° | 70.8° |
| H2'' | C2' | C1' | N1 | 162.2° | 169.5° |
| H2'' | C2' | C1' | H1' | 46.5° | 49.8° |
| C1' | N1 | C6 | C5 | 180.0° | 180.0° |
| C1' | N1 | C6 | C2 | 180.0° | 179.9° |
| C1' | N1 | C6 | H6 | 0.0° | 0.1° |
| C1' | N1 | C2 | N3 | 180.0° | 180.0° |
| C1' | N1 | C2 | O2 | 0.0° | 0.1° |
| H1' | C1' | N1 | C6 | 147.3° | 169.7° |
| H1' | C1' | N1 | C2 | 32.7° | 10.3° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C5M | C4 | 180.0° | 179.7° |
| C6 | C5 | C5M | H71 | 12.0° | 90.0° |
| C6 | C5 | C5M | H72 | 131.9° | 150.0° |
| C6 | C5 | C5M | H73 | 108.0° | 30.0° |
| C6 | C5 | C4 | O4 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.5° |
| C5 | C6 | N1 | C2 | 0.0° | 0.1° |
| N1 | C6 | C5 | C5M | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.3° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| C6 | N1 | C2 | O2 | 180.0° | 180.0° |
| H6 | C6 | C5 | C5M | 0.0° | 0.1° |
| H6 | C6 | C5 | C4 | 180.0° | 179.8° |
| H6 | C6 | N1 | C2 | 180.0° | 180.0° |
| C5 | C5M | H71 | H72 | 120.0° | 120.0° |
| C5 | C5M | H71 | H73 | 120.0° | 120.0° |
| C5 | C5M | H72 | H73 | 120.0° | 120.0° |
| C5M | C5 | C4 | O4 | 0.0° | 0.3° |
| C5M | C5 | C4 | N3 | 180.0° | 179.8° |
| C4 | C5 | C5M | H71 | 168.0° | 90.3° |
| C4 | C5 | C5M | H72 | 48.0° | 29.7° |
| C4 | C5 | C5M | H73 | 72.0° | 149.7° |
| C5 | C4 | O4 | N3 | 180.0° | 179.5° |
| C5 | C4 | N3 | C2 | 0.0° | 0.5° |
| C5 | C4 | N3 | HN3 | 180.0° | 179.8° |
| H71 | C5M | H72 | H73 | 120.0° | 120.0° |
| O4 | C4 | N3 | C2 | 180.0° | 180.0° |
| O4 | C4 | N3 | HN3 | 0.0° | 0.3° |
| C4 | N3 | C2 | HN3 | 180.0° | 179.7° |
| C4 | N3 | C2 | O2 | 180.0° | 179.8° |
| C4 | N3 | C2 | N1 | 0.0° | 0.3° |
| N3 | C2 | O2 | N1 | 180.0° | 180.0° |
| HN3 | N3 | C2 | O2 | 0.0° | 0.0° |
| HN3 | N3 | C2 | N1 | 180.0° | 180.0° |
