BIG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.48Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.46Å | 1.47Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| C3' | C4' | sing | 1.54Å | 1.52Å | |
| C3' | C2' | sing | 1.54Å | 1.51Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C4' | C1' | sing | 1.54Å | 1.52Å | |
| C5' | S5' | sing | 1.81Å | 1.77Å | |
| S5' | C20 | sing | 1.81Å | 1.77Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C1' | N1' | sing | 1.49Å | 1.48Å | |
| N1' | C2' | sing | 1.49Å | 1.46Å | |
| N1' | C10 | sing | 1.47Å | 1.48Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C6 | N6 | sing | 1.39Å | 1.36Å | |
| C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C1' | H1'A | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C2' | H2'A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N1 | 123.0° | 122.4° |
| C2 | N3 | C4 | 118.2° | 120.4° |
| N3 | C2 | H2 | 118.5° | 118.8° |
| C2 | N1 | C6 | 123.8° | 121.3° |
| N1 | C2 | H2 | 118.5° | 118.8° |
| C4 | C5 | N7 | 107.4° | 107.3° |
| C4 | C5 | C6 | 115.3° | 118.1° |
| C5 | C4 | N3 | 122.9° | 119.1° |
| C5 | C4 | C9 | 106.2° | 106.0° |
| N7 | C5 | C6 | 137.2° | 134.6° |
| C5 | N7 | C8 | 110.5° | 109.8° |
| C5 | N7 | HN7 | 124.7° | 125.1° |
| C5 | C6 | N6 | 121.6° | 120.7° |
| C5 | C6 | N1 | 116.8° | 118.6° |
| N3 | C4 | C9 | 131.0° | 134.9° |
| C4 | C9 | C8 | 104.7° | 107.0° |
| C4 | C9 | C10 | 128.1° | 126.5° |
| N7 | C8 | C9 | 111.2° | 109.9° |
| N7 | C8 | H8 | 124.4° | 125.0° |
| C8 | N7 | HN7 | 124.8° | 125.1° |
| C8 | C9 | C10 | 127.2° | 126.5° |
| C9 | C8 | H8 | 124.4° | 125.0° |
| O3' | C3' | C4' | 111.7° | 110.3° |
| O3' | C3' | C2' | 106.6° | 110.4° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| O3' | C3' | H3' | 108.6° | 110.3° |
| C4' | C3' | C2' | 105.1° | 105.1° |
| C3' | C4' | C5' | 111.9° | 110.3° |
| C3' | C4' | C1' | 104.3° | 105.1° |
| C4' | C3' | H3' | 110.0° | 110.3° |
| C3' | C4' | H4' | 110.6° | 110.3° |
| C3' | C2' | N1' | 101.7° | 104.6° |
| C2' | C3' | H3' | 114.8° | 110.3° |
| C3' | C2' | H2' | 112.2° | 110.5° |
| C3' | C2' | H2'A | 113.7° | 110.4° |
| C5' | C4' | C1' | 107.1° | 110.3° |
| C4' | C5' | S5' | 112.7° | 109.5° |
| C5' | C4' | H4' | 108.0° | 110.3° |
| C4' | C5' | H5' | 108.4° | 109.5° |
| C4' | C5' | H5'A | 107.7° | 109.5° |
| C4' | C1' | N1' | 106.0° | 104.6° |
| C1' | C4' | H4' | 115.1° | 110.4° |
| C4' | C1' | H1' | 110.6° | 110.4° |
| C4' | C1' | H1'A | 111.4° | 110.4° |
| C5' | S5' | C20 | 102.5° | 103.0° |
| S5' | C5' | H5' | 108.4° | 109.5° |
| S5' | C5' | H5'A | 107.7° | 109.5° |
| S5' | C20 | C21 | 109.8° | 109.5° |
| S5' | C20 | H20 | 109.3° | 109.5° |
| S5' | C20 | H20A | 109.3° | 109.5° |
| C20 | C21 | C22 | 111.5° | 109.5° |
| C21 | C20 | H20 | 109.4° | 109.5° |
| C21 | C20 | H20A | 109.3° | 109.5° |
| C20 | C21 | H21 | 108.8° | 109.5° |
| C20 | C21 | H21A | 108.3° | 109.5° |
| C21 | C22 | C23 | 110.1° | 109.5° |
| C22 | C21 | H21 | 108.8° | 109.5° |
| C22 | C21 | H21A | 108.4° | 109.5° |
| C21 | C22 | H22 | 109.3° | 109.4° |
| C21 | C22 | H22A | 109.1° | 109.5° |
| C23 | C22 | H22 | 109.3° | 109.5° |
| C23 | C22 | H22A | 109.1° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H23A | 109.5° | 109.5° |
| C22 | C23 | H23B | 109.5° | 109.5° |
| C1' | N1' | C2' | 108.1° | 104.2° |
| C1' | N1' | C10 | 115.3° | 111.0° |
| N1' | C1' | H1' | 110.6° | 110.4° |
| N1' | C1' | H1'A | 111.4° | 110.4° |
| C2' | N1' | C10 | 108.1° | 111.0° |
| N1' | C2' | H2' | 112.1° | 110.4° |
| N1' | C2' | H2'A | 113.8° | 110.4° |
| N1' | C10 | C9 | 119.3° | 109.5° |
| N1' | C10 | H10 | 106.3° | 109.5° |
| N1' | C10 | H10A | 104.0° | 109.5° |
| C9 | C10 | H10 | 106.3° | 109.4° |
| C9 | C10 | H10A | 104.0° | 109.5° |
| N6 | C6 | N1 | 121.6° | 120.7° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| H5' | C5' | H5'A | 112.1° | 109.4° |
| H20 | C20 | H20A | 109.7° | 109.4° |
| H21 | C21 | H21A | 111.0° | 109.4° |
| H22 | C22 | H22A | 109.9° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23B | 109.4° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H1' | C1' | H1'A | 106.8° | 110.4° |
| H2' | C2' | H2'A | 103.7° | 110.4° |
| H10 | C10 | H10A | 117.6° | 109.5° |
| HN6 | N6 | HN6A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N1 | H2 | 180.0° | 179.6° |
| C2 | N3 | C4 | C5 | 0.6° | 0.0° |
| C2 | N3 | C4 | C9 | 178.7° | 180.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| N1 | C2 | N3 | C4 | 1.1° | 0.1° |
| C2 | N1 | C6 | N6 | 179.9° | 180.0° |
| C4 | C5 | N7 | C6 | 179.2° | 180.0° |
| C5 | C4 | N3 | C9 | 179.3° | 180.0° |
| C4 | C5 | N7 | C8 | 1.0° | 0.1° |
| C5 | C4 | C9 | C8 | 0.6° | 0.1° |
| C5 | C4 | C9 | C10 | 178.2° | 180.0° |
| C4 | C5 | C6 | N6 | 179.7° | 179.9° |
| C4 | C5 | C6 | N1 | 0.6° | 0.0° |
| C4 | C5 | N7 | HN7 | 179.0° | 179.9° |
| N7 | C5 | C4 | N3 | 179.2° | 180.0° |
| N7 | C5 | C4 | C9 | 0.3° | 0.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C5 | N7 | C8 | C9 | 1.5° | 0.1° |
| N7 | C5 | C6 | N6 | 1.1° | 0.1° |
| N7 | C5 | C6 | N1 | 178.6° | 180.0° |
| C5 | N7 | C8 | H8 | 178.5° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C6 | C5 | C4 | C9 | 179.7° | 180.0° |
| C6 | C5 | N7 | C8 | 179.8° | 179.9° |
| C5 | C6 | N6 | N1 | 179.7° | 179.9° |
| C6 | C5 | N7 | HN7 | 0.2° | 0.1° |
| C5 | C6 | N6 | HN6 | 68.0° | 0.1° |
| C5 | C6 | N6 | HN6A | 172.0° | 179.9° |
| N3 | C4 | C9 | C8 | 180.0° | 180.0° |
| N3 | C4 | C9 | C10 | 2.3° | 0.0° |
| C4 | N3 | C2 | H2 | 178.9° | 179.7° |
| C4 | C9 | C8 | N7 | 1.2° | 0.1° |
| C4 | C9 | C8 | C10 | 177.7° | 180.0° |
| C4 | C9 | C10 | N1' | 83.1° | 79.9° |
| C4 | C9 | C8 | H8 | 178.8° | 180.0° |
| C4 | C9 | C10 | H10 | 37.0° | 40.1° |
| C4 | C9 | C10 | H10A | 161.7° | 160.0° |
| N7 | C8 | C9 | H8 | 180.0° | 179.9° |
| N7 | C8 | C9 | C10 | 178.9° | 179.9° |
| C8 | C9 | C10 | N1' | 99.8° | 100.0° |
| C8 | C9 | C10 | H10 | 140.2° | 140.0° |
| C8 | C9 | C10 | H10A | 15.5° | 20.0° |
| C9 | C8 | N7 | HN7 | 178.6° | 180.0° |
| O3' | C3' | C4' | C2' | 115.3° | 119.0° |
| O3' | C3' | C4' | H3' | 120.6° | 122.1° |
| O3' | C3' | C2' | H3' | 120.3° | 122.1° |
| O3' | C3' | C4' | C5' | 154.5° | 122.2° |
| O3' | C3' | C4' | C1' | 90.1° | 118.9° |
| O3' | C3' | C2' | N1' | 81.2° | 95.0° |
| O3' | C3' | C4' | H4' | 34.1° | 0.0° |
| O3' | C3' | C2' | H2' | 158.8° | 146.1° |
| O3' | C3' | C2' | H2'A | 41.5° | 23.7° |
| C4' | C3' | C2' | H3' | 121.0° | 118.9° |
| C3' | C4' | C5' | C1' | 113.6° | 115.6° |
| C3' | C4' | C5' | H4' | 121.9° | 122.2° |
| C3' | C4' | C1' | H4' | 121.3° | 118.9° |
| C3' | C4' | C5' | S5' | 84.9° | 175.0° |
| C3' | C4' | C1' | N1' | 3.2° | 23.8° |
| C4' | C3' | C2' | N1' | 37.5° | 23.9° |
| C4' | C3' | O3' | HO3' | 139.7° | 180.0° |
| C3' | C4' | C5' | H5' | 35.1° | 55.0° |
| C3' | C4' | C5' | H5'A | 156.5° | 65.0° |
| C3' | C4' | C1' | H1' | 116.8° | 142.6° |
| C3' | C4' | C1' | H1'A | 124.5° | 94.9° |
| C4' | C3' | C2' | H2' | 82.5° | 94.9° |
| C4' | C3' | C2' | H2'A | 160.3° | 142.6° |
| C2' | C3' | C4' | C5' | 90.2° | 118.8° |
| C2' | C3' | C4' | C1' | 25.1° | 0.0° |
| C3' | C2' | N1' | C1' | 36.3° | 39.5° |
| C3' | C2' | N1' | H2' | 120.0° | 118.9° |
| C3' | C2' | N1' | H2'A | 122.7° | 118.8° |
| C3' | C2' | N1' | C10 | 161.7° | 159.1° |
| C2' | C3' | O3' | HO3' | 25.3° | 64.3° |
| C2' | C3' | C4' | H4' | 149.4° | 119.0° |
| C3' | C2' | H2' | H2'A | 123.1° | 122.5° |
| C5' | C4' | C1' | H4' | 120.0° | 122.2° |
| C4' | C5' | S5' | H5' | 120.0° | 120.0° |
| C4' | C5' | S5' | H5'A | 118.6° | 120.0° |
| C4' | C5' | S5' | C20 | 81.8° | 180.0° |
| C5' | C4' | C1' | N1' | 115.5° | 142.7° |
| C5' | C4' | C3' | H3' | 33.9° | 0.1° |
| C4' | C5' | H5' | H5'A | 118.7° | 120.0° |
| C5' | C4' | C1' | H1' | 124.5° | 98.5° |
| C5' | C4' | C1' | H1'A | 5.8° | 24.0° |
| C1' | C4' | C5' | S5' | 161.4° | 69.4° |
| C4' | C1' | N1' | H1' | 120.0° | 118.8° |
| C4' | C1' | N1' | H1'A | 121.3° | 118.8° |
| C4' | C1' | N1' | C2' | 21.0° | 39.5° |
| C4' | C1' | N1' | C10 | 142.1° | 159.0° |
| C1' | C4' | C3' | H3' | 149.2° | 119.0° |
| C1' | C4' | C5' | H5' | 78.6° | 170.6° |
| C1' | C4' | C5' | H5'A | 42.8° | 50.6° |
| C4' | C1' | H1' | H1'A | 121.4° | 122.4° |
| C5' | S5' | C20 | C21 | 172.8° | 180.0° |
| S5' | C5' | C4' | H4' | 37.0° | 52.8° |
| S5' | C5' | H5' | H5'A | 118.7° | 120.0° |
| C5' | S5' | C20 | H20 | 67.2° | 60.0° |
| C5' | S5' | C20 | H20A | 52.9° | 60.0° |
| S5' | C20 | C21 | H20 | 120.0° | 120.0° |
| S5' | C20 | C21 | H20A | 119.9° | 120.0° |
| S5' | C20 | C21 | C22 | 160.4° | 180.0° |
| C20 | S5' | C5' | H5' | 158.2° | 60.0° |
| C20 | S5' | C5' | H5'A | 36.8° | 60.0° |
| S5' | C20 | H20 | H20A | 119.8° | 120.0° |
| S5' | C20 | C21 | H21 | 40.4° | 60.0° |
| S5' | C20 | C21 | H21A | 80.4° | 60.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 119.2° | 120.0° |
| C20 | C21 | C22 | C23 | 123.7° | 180.0° |
| C21 | C20 | H20 | H20A | 119.9° | 120.0° |
| C20 | C21 | H21 | H21A | 119.1° | 120.0° |
| C20 | C21 | C22 | H22 | 3.7° | 60.0° |
| C20 | C21 | C22 | H22A | 116.5° | 60.0° |
| C21 | C22 | C23 | H22 | 120.0° | 119.9° |
| C21 | C22 | C23 | H22A | 119.7° | 120.0° |
| C22 | C21 | C20 | H20 | 79.6° | 60.0° |
| C22 | C21 | C20 | H20A | 40.5° | 60.0° |
| C22 | C21 | H21 | H21A | 119.2° | 120.0° |
| C21 | C22 | H22 | H22A | 119.8° | 120.0° |
| C21 | C22 | C23 | H23 | 146.5° | 180.0° |
| C21 | C22 | C23 | H23A | 26.5° | 60.1° |
| C21 | C22 | C23 | H23B | 93.6° | 60.0° |
| C23 | C22 | C21 | H21 | 116.3° | 60.0° |
| C23 | C22 | C21 | H21A | 4.6° | 60.0° |
| C23 | C22 | H22 | H22A | 119.7° | 120.1° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 120.1° |
| C22 | C23 | H23A | H23B | 120.0° | 120.1° |
| C1' | N1' | C2' | C10 | 125.4° | 119.6° |
| C1' | N1' | C10 | C9 | 33.9° | 170.0° |
| N1' | C1' | C4' | H4' | 124.5° | 95.1° |
| N1' | C1' | H1' | H1'A | 121.4° | 122.4° |
| C1' | N1' | C2' | H2' | 83.8° | 79.3° |
| C1' | N1' | C2' | H2'A | 159.0° | 158.3° |
| C1' | N1' | C10 | H10 | 153.9° | 50.0° |
| C1' | N1' | C10 | H10A | 81.3° | 70.0° |
| C2' | N1' | C10 | C9 | 87.1° | 74.6° |
| N1' | C2' | C3' | H3' | 158.5° | 142.8° |
| C2' | N1' | C1' | H1' | 141.0° | 158.3° |
| C2' | N1' | C1' | H1'A | 100.3° | 79.3° |
| N1' | C2' | H2' | H2'A | 123.1° | 122.3° |
| C2' | N1' | C10 | H10 | 32.9° | 165.4° |
| C2' | N1' | C10 | H10A | 157.6° | 45.4° |
| N1' | C10 | C9 | H10 | 120.0° | 120.0° |
| N1' | C10 | C9 | H10A | 115.2° | 120.0° |
| C10 | N1' | C1' | H1' | 98.0° | 82.2° |
| C10 | N1' | C1' | H1'A | 20.7° | 40.3° |
| C10 | N1' | C2' | H2' | 41.7° | 40.2° |
| C10 | N1' | C2' | H2'A | 75.6° | 82.2° |
| N1' | C10 | H10 | H10A | 115.9° | 120.0° |
| C10 | C9 | C8 | H8 | 1.1° | 0.0° |
| C9 | C10 | H10 | H10A | 115.9° | 120.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 179.8° |
| C6 | N1 | C2 | H2 | 179.2° | 179.7° |
| N1 | C6 | N6 | HN6 | 111.7° | 180.0° |
| N1 | C6 | N6 | HN6A | 8.2° | 0.2° |
| H8 | C8 | N7 | HN7 | 1.5° | 0.1° |
| HO3' | O3' | C3' | H3' | 98.9° | 57.9° |
| H3' | C3' | C4' | H4' | 86.5° | 122.1° |
| H3' | C3' | C2' | H2' | 38.5° | 24.0° |
| H3' | C3' | C2' | H2'A | 78.7° | 98.5° |
| H4' | C4' | C5' | H5' | 156.9° | 67.2° |
| H4' | C4' | C5' | H5'A | 81.6° | 172.8° |
| H4' | C4' | C1' | H1' | 4.5° | 23.7° |
| H4' | C4' | C1' | H1'A | 114.2° | 146.1° |
| H20 | C20 | C21 | H21 | 160.4° | 180.0° |
| H20 | C20 | C21 | H21A | 39.5° | 60.0° |
| H20A | C20 | C21 | H21 | 79.5° | 60.0° |
| H20A | C20 | C21 | H21A | 159.7° | 180.0° |
| H21 | C21 | C22 | H22 | 123.7° | 180.0° |
| H21 | C21 | C22 | H22A | 3.5° | 60.0° |
| H21A | C21 | C22 | H22 | 115.4° | 60.0° |
| H21A | C21 | C22 | H22A | 124.3° | 180.0° |
| H22 | C22 | C23 | H23 | 93.5° | 60.1° |
| H22 | C22 | C23 | H23A | 146.5° | NaN° |
| H22 | C22 | C23 | H23B | 26.5° | 59.9° |
| H22A | C22 | C23 | H23 | 26.7° | 60.0° |
| H22A | C22 | C23 | H23A | 93.3° | 59.9° |
| H22A | C22 | C23 | H23B | 146.7° | 180.0° |
| H23 | C23 | H23A | H23B | 120.0° | 119.9° |
