TCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| N3 | C2 | sing | 1.33Å | 1.38Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | |
| C2 | N1 | sing | 1.35Å | 1.41Å | |
| N4 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | C5 | sing | 1.41Å | 1.45Å | |
| N1 | C1' | sing | 1.46Å | 1.50Å | |
| N1 | C6 | sing | 1.36Å | 1.39Å | |
| C1' | O4' | sing | 1.44Å | 1.44Å | |
| C1' | C2' | sing | 1.54Å | 1.53Å | |
| C5 | C6 | doub | 1.35Å | 1.36Å | |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| O4' | C4' | sing | 1.44Å | 1.43Å | |
| O1P | P | doub | 1.48Å | 1.48Å | |
| C2' | C3' | sing | 1.54Å | 1.52Å | |
| P | O5' | sing | 1.61Å | 1.61Å | |
| P | O2P | sing | 1.61Å | 1.48Å | |
| C4' | C3' | sing | 1.56Å | 1.52Å | |
| C4' | C5' | sing | 1.54Å | 1.52Å | |
| O5' | C5' | sing | 1.43Å | 1.41Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | C7' | sing | 1.54Å | 1.55Å | |
| C5' | C6' | sing | 1.54Å | 1.51Å | |
| C5' | C8' | sing | 1.53Å | 1.50Å | |
| C7' | C6' | sing | 1.53Å | 1.52Å | |
| C6' | C8' | sing | 1.53Å | 1.50Å | |
| O2P | H2 | sing | 0.97Å | 0.95Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N4 | H41 | sing | 0.97Å | 1.00Å | |
| N4 | H42 | sing | 0.97Å | 1.00Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C7' | H7' | sing | 1.09Å | 1.10Å | |
| C7' | H7'' | sing | 1.09Å | 1.10Å | |
| C6' | H6' | sing | 1.09Å | 1.10Å | |
| C8' | H8' | sing | 1.09Å | 1.10Å | |
| C8' | H8'' | sing | 1.09Å | 1.10Å | |
| O3' | H3T | sing | 0.97Å | 0.95Å | |
| P | OP3 | sing | 1.61Å | 1.72Å | |
| OP3 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 121.1° | 119.5° |
| O2 | C2 | N1 | 120.7° | 119.4° |
| C2 | N3 | C4 | 121.5° | 120.7° |
| N3 | C2 | N1 | 118.2° | 121.1° |
| N3 | C4 | N4 | 118.6° | 120.2° |
| N3 | C4 | C5 | 121.1° | 119.7° |
| C2 | N1 | C1' | 116.9° | 119.8° |
| C2 | N1 | C6 | 120.8° | 120.3° |
| N4 | C4 | C5 | 120.4° | 120.1° |
| C4 | N4 | H41 | 120.0° | 120.0° |
| C4 | N4 | H42 | 120.0° | 120.0° |
| C4 | C5 | C6 | 117.2° | 118.9° |
| C4 | C5 | C7 | 120.9° | 120.5° |
| C1' | N1 | C6 | 122.3° | 119.9° |
| N1 | C1' | O4' | 110.5° | 109.9° |
| N1 | C1' | C2' | 110.3° | 109.8° |
| N1 | C1' | H1' | 109.2° | 110.0° |
| N1 | C6 | C5 | 121.2° | 119.3° |
| N1 | C6 | H6 | 119.4° | 120.3° |
| O4' | C1' | C2' | 107.7° | 107.4° |
| C1' | O4' | C4' | 110.3° | 107.7° |
| O4' | C1' | H1' | 110.2° | 109.9° |
| C1' | C2' | C3' | 104.3° | 104.6° |
| C2' | C1' | H1' | 108.9° | 109.9° |
| C1' | C2' | H2' | 110.7° | 110.4° |
| C1' | C2' | H2'' | 110.7° | 110.4° |
| C6 | C5 | C7 | 121.8° | 120.5° |
| C5 | C6 | H6 | 119.4° | 120.3° |
| C5 | C7 | H73 | 109.5° | 109.5° |
| C5 | C7 | H71 | 109.4° | 109.5° |
| C5 | C7 | H72 | 109.5° | 109.5° |
| O4' | C4' | C3' | 108.2° | 103.9° |
| O4' | C4' | C5' | 109.8° | 109.0° |
| O4' | C4' | H4' | 111.1° | 113.2° |
| O1P | P | O5' | 107.9° | 109.5° |
| O1P | P | O2P | 119.5° | 109.5° |
| O1P | P | OP3 | 103.2° | 109.5° |
| C2' | C3' | C4' | 104.7° | 102.5° |
| C2' | C3' | O3' | 110.8° | 113.5° |
| C2' | C3' | C7' | 113.5° | 109.5° |
| C3' | C2' | H2' | 110.7° | 110.4° |
| C3' | C2' | H2'' | 110.7° | 110.4° |
| O5' | P | O2P | 107.9° | 109.5° |
| P | O5' | C5' | 119.3° | 123.0° |
| O5' | P | OP3 | 110.8° | 109.4° |
| P | O2P | H2 | 109.5° | 114.0° |
| O2P | P | OP3 | 107.3° | 109.5° |
| C3' | C4' | C5' | 108.2° | 104.4° |
| C4' | C3' | O3' | 110.6° | 113.8° |
| C4' | C3' | C7' | 106.0° | 103.1° |
| C3' | C4' | H4' | 109.8° | 112.9° |
| C4' | C5' | O5' | 118.8° | 117.3° |
| C4' | C5' | C6' | 107.9° | 107.0° |
| C4' | C5' | C8' | 117.2° | 119.0° |
| C5' | C4' | H4' | 109.8° | 112.7° |
| O5' | C5' | C6' | 120.8° | 121.0° |
| O5' | C5' | C8' | 118.3° | 119.1° |
| O3' | C3' | C7' | 110.9° | 113.5° |
| C3' | O3' | H3T | 109.5° | 114.0° |
| C3' | C7' | C6' | 107.2° | 105.4° |
| C3' | C7' | H7' | 110.0° | 110.4° |
| C3' | C7' | H7'' | 110.0° | 110.4° |
| C6' | C5' | C8' | 59.7° | 59.8° |
| C5' | C6' | C7' | 108.3° | 106.8° |
| C5' | C6' | C8' | 59.9° | 59.9° |
| C5' | C6' | H6' | 119.4° | 120.9° |
| C5' | C8' | C6' | 60.3° | 60.3° |
| C5' | C8' | H8' | 120.0° | 117.4° |
| C5' | C8' | H8'' | 119.9° | 117.5° |
| C7' | C6' | C8' | 116.0° | 118.8° |
| C6' | C7' | H7' | 110.0° | 111.0° |
| C6' | C7' | H7'' | 110.0° | 109.1° |
| C7' | C6' | H6' | 119.1° | 117.0° |
| C8' | C6' | H6' | 119.6° | 119.7° |
| C6' | C8' | H8' | 120.0° | 117.5° |
| C6' | C8' | H8'' | 120.0° | 117.5° |
| H73 | C7 | H71 | 109.5° | 109.5° |
| H73 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H41 | N4 | H42 | 120.0° | 120.0° |
| H2' | C2' | H2'' | 109.5° | 110.4° |
| H7' | C7' | H7'' | 109.5° | 110.4° |
| H8' | C8' | H8'' | 109.4° | 115.5° |
| P | OP3 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 179.8° | 179.4° |
| O2 | C2 | N3 | C4 | 179.9° | 180.0° |
| O2 | C2 | N1 | C1' | 0.5° | 0.2° |
| O2 | C2 | N1 | C6 | 179.9° | 180.0° |
| C2 | N3 | C4 | N4 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.0° | 0.3° |
| N3 | C2 | N1 | C1' | 179.3° | 179.7° |
| N3 | C2 | N1 | C6 | 0.1° | 0.6° |
| C4 | N3 | C2 | N1 | 0.1° | 0.6° |
| N3 | C4 | N4 | C5 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | C5 | C7 | 179.9° | 180.0° |
| N3 | C4 | N4 | H41 | 0.0° | 180.0° |
| N3 | C4 | N4 | H42 | 180.0° | 0.1° |
| C2 | N1 | C1' | C6 | 179.5° | 179.8° |
| C2 | N1 | C1' | O4' | 169.6° | 154.9° |
| C2 | N1 | C1' | C2' | 71.4° | 87.3° |
| C2 | N1 | C6 | C5 | 0.1° | 0.3° |
| C2 | N1 | C1' | H1' | 48.2° | 33.8° |
| C2 | N1 | C6 | H6 | 179.9° | 179.7° |
| N4 | C4 | C5 | C6 | 180.0° | 180.0° |
| N4 | C4 | C5 | C7 | 0.1° | 0.0° |
| C4 | N4 | H41 | H42 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C7 | H73 | 180.0° | 90.0° |
| C4 | C5 | C7 | H71 | 60.0° | 30.1° |
| C4 | C5 | C7 | H72 | 60.0° | 150.0° |
| C5 | C4 | N4 | H41 | 180.0° | 0.0° |
| C5 | C4 | N4 | H42 | 0.0° | 180.0° |
| N1 | C1' | O4' | C2' | 120.6° | 119.4° |
| N1 | C1' | O4' | H1' | 120.7° | 121.1° |
| N1 | C1' | C2' | H1' | 119.9° | 121.1° |
| C1' | N1 | C6 | C5 | 179.3° | 180.0° |
| N1 | C1' | O4' | C4' | 111.4° | 145.3° |
| N1 | C1' | C2' | C3' | 101.3° | 122.4° |
| C1' | N1 | C6 | H6 | 0.7° | 0.1° |
| N1 | C1' | C2' | H2' | 139.6° | 118.8° |
| N1 | C1' | C2' | H2'' | 17.9° | 3.6° |
| C6 | N1 | C1' | O4' | 11.0° | 25.4° |
| C6 | N1 | C1' | C2' | 108.0° | 92.5° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C7 | 179.9° | 179.9° |
| C6 | N1 | C1' | H1' | 132.3° | 146.4° |
| O4' | C1' | C2' | H1' | 119.5° | 119.5° |
| O4' | C1' | C2' | C3' | 19.4° | 3.0° |
| C1' | O4' | C4' | C3' | 5.0° | 37.8° |
| C1' | O4' | C4' | C5' | 122.9° | 148.7° |
| C1' | O4' | C4' | H4' | 115.5° | 85.0° |
| O4' | C1' | C2' | H2' | 99.8° | 121.8° |
| O4' | C1' | C2' | H2'' | 138.6° | 115.8° |
| C2' | C1' | O4' | C4' | 9.2° | 25.9° |
| C1' | C2' | C3' | H2' | 119.1° | 118.8° |
| C1' | C2' | C3' | H2'' | 119.2° | 118.8° |
| C1' | C2' | C3' | C4' | 21.6° | 18.6° |
| C1' | C2' | C3' | O3' | 140.9° | 141.7° |
| C1' | C2' | C3' | C7' | 93.5° | 90.4° |
| C1' | C2' | H2' | H2'' | 122.4° | 122.4° |
| C6 | C5 | C7 | H73 | 0.1° | 90.0° |
| C6 | C5 | C7 | H71 | 120.1° | 150.0° |
| C6 | C5 | C7 | H72 | 119.9° | 30.0° |
| C7 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | C7 | H73 | H71 | 120.0° | 120.0° |
| C5 | C7 | H73 | H72 | 120.0° | 120.0° |
| C5 | C7 | H71 | H72 | 120.0° | 120.0° |
| O4' | C4' | C3' | C2' | 17.0° | 34.1° |
| O4' | C4' | C3' | C5' | 118.9° | 114.3° |
| O4' | C4' | C3' | H4' | 121.3° | 123.0° |
| O4' | C4' | C5' | H4' | 122.4° | 126.5° |
| O4' | C4' | C5' | O5' | 35.4° | 50.9° |
| O4' | C4' | C3' | O3' | 136.4° | 157.1° |
| O4' | C4' | C3' | C7' | 103.3° | 79.5° |
| O4' | C4' | C5' | C6' | 107.0° | 88.9° |
| O4' | C4' | C5' | C8' | 171.5° | 153.3° |
| C4' | O4' | C1' | H1' | 127.9° | 93.6° |
| O1P | P | O5' | O2P | 130.4° | 120.0° |
| O1P | P | O5' | OP3 | 112.3° | 120.0° |
| O1P | P | O2P | OP3 | 116.9° | 120.0° |
| O1P | P | O5' | C5' | 57.1° | 55.0° |
| O1P | P | O2P | H2 | 0.0° | 179.9° |
| O1P | P | OP3 | H1 | 0.0° | 60.0° |
| C2' | C3' | C4' | O3' | 119.5° | 122.9° |
| C2' | C3' | C4' | C7' | 120.3° | 113.7° |
| C2' | C3' | C4' | C5' | 135.9° | 148.4° |
| C2' | C3' | O3' | C7' | 127.0° | 125.8° |
| C2' | C3' | C7' | C6' | 128.9° | 143.5° |
| C2' | C3' | C4' | H4' | 104.3° | 88.9° |
| C3' | C2' | C1' | H1' | 138.9° | 116.5° |
| C3' | C2' | H2' | H2'' | 122.4° | 122.4° |
| C2' | C3' | C7' | H7' | 111.5° | 96.6° |
| C2' | C3' | C7' | H7'' | 9.3° | 25.8° |
| C2' | C3' | O3' | H3T | 180.0° | 63.4° |
| O5' | P | O2P | OP3 | 119.4° | 120.0° |
| P | O5' | C5' | C4' | 84.7° | 31.0° |
| P | O5' | C5' | C6' | 137.8° | 165.0° |
| P | O5' | C5' | C8' | 68.0° | 124.7° |
| O5' | P | O2P | H2 | 123.7° | 59.9° |
| O5' | P | OP3 | H1 | 115.3° | 180.0° |
| O2P | P | O5' | C5' | 73.4° | 65.0° |
| O2P | P | OP3 | H1 | 127.1° | 60.0° |
| C3' | C4' | C5' | H4' | 119.8° | 122.9° |
| C3' | C4' | C5' | O5' | 153.3° | 161.5° |
| C4' | C3' | O3' | C7' | 117.3° | 117.5° |
| C3' | C4' | C5' | C6' | 10.9° | 21.7° |
| C3' | C4' | C5' | C8' | 53.7° | 42.7° |
| C4' | C3' | C7' | C6' | 14.5° | 35.0° |
| C4' | C3' | C2' | H2' | 97.5° | 100.2° |
| C4' | C3' | C2' | H2'' | 140.8° | 137.4° |
| C4' | C3' | C7' | H7' | 134.1° | 155.0° |
| C4' | C3' | C7' | H7'' | 105.1° | 82.7° |
| C4' | C3' | O3' | H3T | 64.3° | 180.0° |
| C4' | C5' | O5' | C6' | 137.5° | 134.0° |
| C4' | C5' | O5' | C8' | 152.7° | 155.7° |
| C5' | C4' | C3' | O3' | 104.6° | 88.6° |
| C5' | C4' | C3' | C7' | 15.6° | 34.7° |
| C4' | C5' | C6' | C8' | 111.6° | 114.1° |
| C4' | C5' | C6' | C7' | 1.6° | 0.0° |
| C4' | C5' | C6' | H6' | 139.2° | 137.3° |
| C4' | C5' | C8' | H8' | 154.7° | 158.6° |
| C4' | C5' | C8' | H8'' | 13.8° | 13.8° |
| O5' | C5' | C6' | C8' | 106.9° | 107.9° |
| O5' | C5' | C6' | C7' | 143.2° | 138.1° |
| O5' | C5' | C4' | H4' | 86.9° | 75.6° |
| O5' | C5' | C6' | H6' | 2.3° | 0.8° |
| O5' | C5' | C8' | H8' | 1.5° | 3.4° |
| O5' | C5' | C8' | H8'' | 139.3° | 141.4° |
| C5' | O5' | P | OP3 | 169.4° | 175.0° |
| O3' | C3' | C7' | C6' | 105.6° | 88.5° |
| O3' | C3' | C4' | H4' | 15.1° | 34.1° |
| O3' | C3' | C2' | H2' | 21.8° | 22.9° |
| O3' | C3' | C2' | H2'' | 99.9° | 99.5° |
| O3' | C3' | C7' | H7' | 14.1° | 31.4° |
| O3' | C3' | C7' | H7'' | 134.8° | 153.8° |
| C3' | C7' | C6' | C5' | 8.0° | 21.9° |
| C3' | C7' | C6' | H7' | 119.6° | 119.6° |
| C3' | C7' | C6' | H7'' | 119.6° | 118.6° |
| C3' | C7' | C6' | C8' | 56.8° | 42.5° |
| C7' | C3' | C4' | H4' | 135.4° | 157.5° |
| C7' | C3' | C2' | H2' | 147.3° | 150.8° |
| C7' | C3' | C2' | H2'' | 25.7° | 28.5° |
| C3' | C7' | H7' | H7'' | 121.1° | 122.4° |
| C3' | C7' | C6' | H6' | 149.0° | 161.2° |
| C7' | C3' | O3' | H3T | 53.0° | 62.5° |
| C5' | C6' | C7' | C8' | 64.8° | 64.4° |
| C5' | C6' | C7' | H6' | 141.0° | 139.2° |
| C5' | C6' | C8' | H6' | 108.9° | 110.7° |
| C6' | C5' | C4' | H4' | 130.7° | 144.6° |
| C5' | C6' | C7' | H7' | 127.6° | 141.5° |
| C5' | C6' | C7' | H7'' | 111.6° | 96.6° |
| C6' | C5' | C8' | H8' | 109.6° | 107.6° |
| C6' | C5' | C8' | H8'' | 109.6° | 107.6° |
| C8' | C5' | C4' | H4' | 66.1° | 80.1° |
| C5' | C8' | H8' | H8'' | 144.6° | 145.5° |
| C7' | C6' | C8' | H6' | 154.0° | 155.7° |
| C6' | C7' | H7' | H7'' | 121.1° | 121.1° |
| C7' | C6' | C8' | H8' | 153.4° | 158.9° |
| C7' | C6' | C8' | H8'' | 12.5° | 14.0° |
| C8' | C6' | C7' | H7' | 62.8° | 77.1° |
| C8' | C6' | C7' | H7'' | 176.4° | 161.0° |
| C6' | C8' | H8' | H8'' | 144.6° | 145.5° |
| H2 | O2P | P | OP3 | 116.9° | 60.0° |
| H1' | C1' | C2' | H2' | 19.7° | 2.3° |
| H1' | C1' | C2' | H2'' | 101.9° | 124.7° |
| H73 | C7 | H71 | H72 | 120.0° | 120.0° |
| H7' | C7' | C6' | H6' | 91.4° | 79.2° |
| H7'' | C7' | C6' | H6' | 29.4° | 42.6° |
| H6' | C6' | C8' | H8' | 0.7° | 3.2° |
| H6' | C6' | C8' | H8'' | 141.5° | 141.7° |
