5CI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.31Å | |
| BR8 | C8 | sing | 1.89Å | 1.88Å | |
| N7 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.31Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.36Å | Aromatic |
| C2' | O2' | sing | 1.43Å | 1.40Å | |
| C2' | C3' | sing | 1.55Å | 1.51Å | |
| C2' | C1' | sing | 1.55Å | 1.51Å | |
| N1 | C2 | doub | 1.32Å | 1.30Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.31Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.48Å | |
| C4 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| O3' | C3' | sing | 1.43Å | 1.41Å | |
| C3' | C4' | sing | 1.54Å | 1.52Å | |
| C2 | N3 | sing | 1.32Å | 1.30Å | Aromatic |
| C1' | O4' | sing | 1.44Å | 1.40Å | |
| O4' | C4' | sing | 1.44Å | 1.41Å | |
| C4' | C5' | sing | 1.53Å | 1.54Å | |
| C5' | N5' | sing | 1.47Å | 1.48Å | |
| N5' | C61 | sing | 1.35Å | 1.33Å | |
| O51 | C61 | doub | 1.21Å | 1.22Å | |
| C61 | C31 | sing | 1.51Å | 1.52Å | |
| C31 | C21 | sing | 1.53Å | 1.52Å | |
| C31 | C41 | sing | 1.53Å | 1.51Å | |
| C31 | O71 | sing | 1.43Å | 1.41Å | |
| C21 | C11 | sing | 1.51Å | 1.53Å | |
| C41 | C51 | sing | 1.51Å | 1.51Å | |
| C11 | O21 | doub | 1.21Å | 1.24Å | |
| C11 | O11 | sing | 1.34Å | 1.23Å | |
| O31 | C51 | doub | 1.21Å | 1.24Å | |
| C51 | O41 | sing | 1.34Å | 1.23Å | |
| O41 | H1 | sing | 0.97Å | 0.95Å | |
| C41 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| O11 | H6 | sing | 0.97Å | 0.95Å | |
| O71 | H7 | sing | 0.97Å | 0.95Å | |
| N5' | H8 | sing | 0.97Å | 1.00Å | |
| C5' | H9 | sing | 1.09Å | 1.10Å | |
| C5' | H10 | sing | 1.09Å | 1.10Å | |
| C4' | H11 | sing | 1.09Å | 1.10Å | |
| C3' | H12 | sing | 1.09Å | 1.10Å | |
| O3' | H13 | sing | 0.97Å | 0.95Å | |
| C2' | H14 | sing | 1.09Å | 1.10Å | |
| O2' | H15 | sing | 0.97Å | 0.95Å | |
| C1' | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 121.2° | 120.8° |
| N6 | C6 | N1 | 120.1° | 120.8° |
| C6 | N6 | H18 | 109.5° | 120.0° |
| C6 | N6 | H19 | 109.5° | 120.0° |
| BR8 | C8 | N7 | 121.4° | 125.0° |
| BR8 | C8 | N9 | 128.7° | 125.0° |
| C8 | N7 | C5 | 107.8° | 109.5° |
| N7 | C8 | N9 | 109.9° | 109.9° |
| N7 | C5 | C6 | 134.0° | 134.7° |
| N7 | C5 | C4 | 107.5° | 107.2° |
| C8 | N9 | C4 | 106.8° | 107.5° |
| C8 | N9 | C1' | 129.4° | 126.2° |
| C5 | C6 | N1 | 118.8° | 118.5° |
| C6 | C5 | C4 | 118.4° | 118.1° |
| C6 | N1 | C2 | 121.0° | 121.2° |
| C5 | C4 | N9 | 107.9° | 106.0° |
| C5 | C4 | N3 | 119.5° | 119.1° |
| O2' | C2' | C3' | 110.6° | 110.9° |
| O2' | C2' | C1' | 108.1° | 110.9° |
| O2' | C2' | H14 | 112.5° | 110.8° |
| C2' | O2' | H15 | 109.5° | 114.0° |
| C3' | C2' | C1' | 103.8° | 102.1° |
| C2' | C3' | O3' | 110.9° | 110.6° |
| C2' | C3' | C4' | 100.1° | 104.2° |
| C2' | C3' | H12 | 110.4° | 110.5° |
| C3' | C2' | H14 | 110.7° | 110.9° |
| C2' | C1' | N9 | 113.9° | 110.6° |
| C2' | C1' | O4' | 105.5° | 103.5° |
| C1' | C2' | H14 | 110.8° | 111.0° |
| C2' | C1' | H16 | 109.9° | 110.6° |
| N1 | C2 | N3 | 121.9° | 122.4° |
| N1 | C2 | H17 | 119.1° | 118.8° |
| C4 | N9 | C1' | 123.8° | 126.3° |
| N9 | C4 | N3 | 132.6° | 134.9° |
| N9 | C1' | O4' | 105.7° | 110.7° |
| N9 | C1' | H16 | 110.3° | 110.6° |
| C4 | N3 | C2 | 120.4° | 120.7° |
| O3' | C3' | C4' | 112.6° | 110.5° |
| O3' | C3' | H12 | 111.9° | 110.4° |
| C3' | O3' | H13 | 109.5° | 114.0° |
| C3' | C4' | O4' | 100.5° | 107.4° |
| C3' | C4' | C5' | 110.9° | 109.9° |
| C3' | C4' | H11 | 110.3° | 109.9° |
| C4' | C3' | H12 | 110.3° | 110.5° |
| N3 | C2 | H17 | 119.1° | 118.8° |
| C1' | O4' | C4' | 104.9° | 107.0° |
| O4' | C1' | H16 | 111.4° | 110.5° |
| O4' | C4' | C5' | 112.9° | 109.9° |
| O4' | C4' | H11 | 112.1° | 109.9° |
| C4' | C5' | N5' | 114.9° | 109.5° |
| C4' | C5' | H9 | 108.1° | 109.4° |
| C4' | C5' | H10 | 108.1° | 109.4° |
| C5' | C4' | H11 | 110.0° | 109.9° |
| C5' | N5' | C61 | 119.5° | 120.0° |
| C5' | N5' | H8 | 120.3° | 120.0° |
| N5' | C5' | H9 | 108.1° | 109.5° |
| N5' | C5' | H10 | 108.1° | 109.5° |
| N5' | C61 | O51 | 122.7° | 120.0° |
| N5' | C61 | C31 | 120.3° | 120.0° |
| C61 | N5' | H8 | 120.2° | 120.0° |
| O51 | C61 | C31 | 117.0° | 120.0° |
| C61 | C31 | C21 | 115.9° | 109.5° |
| C61 | C31 | C41 | 104.7° | 109.5° |
| C61 | C31 | O71 | 109.1° | 109.5° |
| C21 | C31 | C41 | 109.4° | 109.5° |
| C21 | C31 | O71 | 109.3° | 109.5° |
| C31 | C21 | C11 | 113.1° | 109.4° |
| C31 | C21 | H4 | 108.6° | 109.4° |
| C31 | C21 | H5 | 108.6° | 109.5° |
| C41 | C31 | O71 | 108.2° | 109.4° |
| C31 | C41 | C51 | 112.3° | 109.5° |
| C31 | C41 | H2 | 108.8° | 109.5° |
| C31 | C41 | H3 | 108.8° | 109.5° |
| C31 | O71 | H7 | 109.5° | 114.0° |
| C21 | C11 | O21 | 118.0° | 120.0° |
| C21 | C11 | O11 | 116.6° | 120.0° |
| C11 | C21 | H4 | 108.6° | 109.5° |
| C11 | C21 | H5 | 108.6° | 109.5° |
| C41 | C51 | O31 | 117.9° | 120.0° |
| C41 | C51 | O41 | 115.7° | 120.0° |
| C51 | C41 | H2 | 108.8° | 109.5° |
| C51 | C41 | H3 | 108.8° | 109.4° |
| O21 | C11 | O11 | 125.3° | 120.0° |
| C11 | O11 | H6 | 109.5° | 117.0° |
| O31 | C51 | O41 | 126.4° | 120.0° |
| C51 | O41 | H1 | 109.5° | 117.0° |
| H2 | C41 | H3 | 109.4° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H9 | C5' | H10 | 109.5° | 109.5° |
| H18 | N6 | H19 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | N7 | 0.6° | 0.0° |
| N6 | C6 | C5 | N1 | 179.9° | 179.9° |
| N6 | C6 | C5 | C4 | 179.5° | 180.0° |
| N6 | C6 | N1 | C2 | 179.7° | 179.8° |
| C6 | N6 | H18 | H19 | 120.0° | 180.0° |
| BR8 | C8 | N7 | N9 | 179.1° | 179.9° |
| BR8 | C8 | N7 | C5 | 179.0° | 180.0° |
| BR8 | C8 | N9 | C4 | 179.2° | 180.0° |
| BR8 | C8 | N9 | C1' | 2.9° | 0.2° |
| C8 | N7 | C5 | C6 | 179.8° | 180.0° |
| C8 | N7 | C5 | C4 | 0.3° | 0.0° |
| N7 | C8 | N9 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | C1' | 178.1° | 179.7° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| N7 | C5 | C6 | C4 | 179.9° | 180.0° |
| N7 | C5 | C6 | N1 | 179.3° | 179.9° |
| N7 | C5 | C4 | N9 | 0.4° | 0.0° |
| N7 | C5 | C4 | N3 | 179.4° | 179.8° |
| C8 | N9 | C4 | C5 | 0.4° | 0.0° |
| C8 | N9 | C1' | C2' | 60.3° | 74.7° |
| C8 | N9 | C4 | C1' | 178.1° | 179.7° |
| C8 | N9 | C4 | N3 | 179.4° | 179.8° |
| C8 | N9 | C1' | O4' | 55.2° | 39.4° |
| C8 | N9 | C1' | H16 | 175.7° | 162.3° |
| C5 | C6 | N1 | C2 | 0.4° | 0.3° |
| C6 | C5 | C4 | N9 | 179.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.5° | 0.2° |
| C5 | C6 | N6 | H18 | 179.9° | 0.0° |
| C5 | C6 | N6 | H19 | 59.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C6 | N1 | C2 | N3 | 0.2° | 0.3° |
| C6 | N1 | C2 | H17 | 179.8° | 179.7° |
| N1 | C6 | N6 | H18 | 0.0° | 179.9° |
| N1 | C6 | N6 | H19 | 120.0° | 0.2° |
| C5 | C4 | N9 | N3 | 179.8° | 179.8° |
| C5 | C4 | N9 | C1' | 178.4° | 179.7° |
| C5 | C4 | N3 | C2 | 0.3° | 0.3° |
| O2' | C2' | C3' | C1' | 115.7° | 118.2° |
| O2' | C2' | C3' | H14 | 125.4° | 123.6° |
| O2' | C2' | C1' | H14 | 123.6° | 123.6° |
| O2' | C2' | C1' | N9 | 123.2° | 86.3° |
| O2' | C2' | C3' | O3' | 28.0° | 20.3° |
| O2' | C2' | C3' | C4' | 91.1° | 139.1° |
| O2' | C2' | C1' | O4' | 121.3° | 155.1° |
| O2' | C2' | C3' | H12 | 152.7° | 102.2° |
| O2' | C2' | C1' | H16 | 1.2° | 36.7° |
| C3' | C2' | C1' | H14 | 118.9° | 118.2° |
| C3' | C2' | C1' | N9 | 119.4° | 155.6° |
| C2' | C3' | O3' | C4' | 111.3° | 114.8° |
| C2' | C3' | O3' | H12 | 123.8° | 122.6° |
| C2' | C3' | C4' | H12 | 116.3° | 118.7° |
| C3' | C2' | C1' | O4' | 3.9° | 36.9° |
| C2' | C3' | C4' | O4' | 45.1° | 1.9° |
| C2' | C3' | C4' | C5' | 164.6° | 121.5° |
| C2' | C3' | C4' | H11 | 73.3° | 117.5° |
| C2' | C3' | O3' | H13 | 180.0° | 65.2° |
| C3' | C2' | O2' | H15 | 180.0° | 61.5° |
| C3' | C2' | C1' | H16 | 116.3° | 81.4° |
| C2' | C1' | N9 | C4 | 122.2° | 105.0° |
| C2' | C1' | N9 | O4' | 115.4° | 114.1° |
| C2' | C1' | N9 | H16 | 124.1° | 123.0° |
| C1' | C2' | C3' | O3' | 143.7° | 97.9° |
| C1' | C2' | C3' | C4' | 24.6° | 20.9° |
| C2' | C1' | O4' | H16 | 119.2° | 118.5° |
| C2' | C1' | O4' | C4' | 34.0° | 39.9° |
| C1' | C2' | C3' | H12 | 91.6° | 139.6° |
| C1' | C2' | O2' | H15 | 67.0° | 174.2° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| N1 | C2 | N3 | H17 | 180.0° | 180.0° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| C4 | N9 | C1' | O4' | 122.4° | 140.9° |
| C4 | N9 | C1' | H16 | 1.9° | 18.0° |
| C1' | N9 | C4 | N3 | 1.3° | 0.0° |
| N9 | C1' | O4' | H16 | 119.8° | 123.0° |
| N9 | C1' | O4' | C4' | 155.1° | 158.5° |
| N9 | C1' | C2' | H14 | 0.5° | 37.3° |
| C4 | N3 | C2 | H17 | 179.9° | 180.0° |
| O3' | C3' | C4' | H12 | 125.8° | 122.5° |
| O3' | C3' | C4' | O4' | 163.0° | 120.7° |
| O3' | C3' | C4' | C5' | 77.5° | 119.8° |
| O3' | C3' | C4' | H11 | 44.6° | 1.3° |
| O3' | C3' | C2' | H14 | 97.4° | 143.9° |
| C3' | C4' | O4' | C1' | 50.0° | 26.4° |
| C3' | C4' | O4' | C5' | 118.1° | 119.5° |
| C3' | C4' | O4' | H11 | 117.1° | 119.5° |
| C3' | C4' | C5' | H11 | 122.3° | 121.0° |
| C3' | C4' | C5' | N5' | 175.2° | 175.3° |
| C3' | C4' | C5' | H9 | 64.0° | 64.7° |
| C3' | C4' | C5' | H10 | 54.4° | 55.3° |
| C4' | C3' | O3' | H13 | 68.7° | 180.0° |
| C4' | C3' | C2' | H14 | 143.5° | 97.4° |
| C1' | O4' | C4' | C5' | 168.1° | 145.9° |
| C1' | O4' | C4' | H11 | 67.1° | 93.1° |
| O4' | C1' | C2' | H14 | 115.0° | 81.3° |
| O4' | C4' | C5' | H11 | 125.9° | 121.0° |
| O4' | C4' | C5' | N5' | 63.4° | 66.7° |
| O4' | C4' | C5' | H9 | 175.8° | 53.3° |
| O4' | C4' | C5' | H10 | 57.4° | 173.3° |
| O4' | C4' | C3' | H12 | 71.3° | 116.8° |
| C4' | O4' | C1' | H16 | 85.1° | 78.6° |
| C4' | C5' | N5' | H9 | 120.8° | 120.0° |
| C4' | C5' | N5' | H10 | 120.8° | 120.0° |
| C4' | C5' | N5' | C61 | 130.3° | 180.0° |
| C4' | C5' | N5' | H8 | 49.7° | 0.0° |
| C4' | C5' | H9 | H10 | 117.5° | 120.0° |
| C5' | C4' | C3' | H12 | 48.3° | 2.8° |
| C5' | N5' | C61 | H8 | 180.0° | 179.9° |
| C5' | N5' | C61 | O51 | 0.4° | 4.9° |
| C5' | N5' | C61 | C31 | 176.7° | 175.0° |
| N5' | C5' | H9 | H10 | 117.5° | 120.1° |
| N5' | C5' | C4' | H11 | 62.6° | 54.3° |
| N5' | C61 | O51 | C31 | 177.2° | 179.9° |
| N5' | C61 | C31 | C21 | 3.4° | 81.3° |
| N5' | C61 | C31 | C41 | 123.9° | 158.6° |
| N5' | C61 | C31 | O71 | 120.4° | 38.7° |
| C61 | N5' | C5' | H9 | 9.5° | 60.0° |
| C61 | N5' | C5' | H10 | 108.9° | 60.1° |
| O51 | C61 | C31 | C21 | 173.9° | 98.6° |
| O51 | C61 | C31 | C41 | 53.3° | 21.4° |
| O51 | C61 | C31 | O71 | 62.3° | 141.4° |
| O51 | C61 | N5' | H8 | 179.6° | 175.0° |
| C61 | C31 | C21 | C41 | 118.0° | 120.0° |
| C61 | C31 | C21 | O71 | 123.7° | 120.0° |
| C61 | C31 | C41 | O71 | 116.3° | 120.0° |
| C61 | C31 | C21 | C11 | 123.5° | 57.3° |
| C61 | C31 | C41 | C51 | 125.5° | 176.3° |
| C61 | C31 | C41 | H2 | 5.1° | 56.3° |
| C61 | C31 | C41 | H3 | 114.0° | 63.7° |
| C61 | C31 | C21 | H4 | 116.0° | 177.2° |
| C61 | C31 | C21 | H5 | 2.9° | 62.7° |
| C61 | C31 | O71 | H7 | 111.6° | 60.0° |
| C31 | C61 | N5' | H8 | 3.3° | 5.1° |
| C21 | C31 | C41 | O71 | 118.9° | 120.0° |
| C31 | C21 | C11 | H4 | 120.5° | 120.0° |
| C31 | C21 | C11 | H5 | 120.6° | 120.0° |
| C21 | C31 | C41 | C51 | 109.7° | 63.7° |
| C31 | C21 | C11 | O21 | 34.8° | 1.8° |
| C31 | C21 | C11 | O11 | 148.3° | 178.2° |
| C21 | C31 | C41 | H2 | 129.9° | 176.3° |
| C21 | C31 | C41 | H3 | 10.8° | 56.3° |
| C31 | C21 | H4 | H5 | 118.3° | 120.0° |
| C21 | C31 | O71 | H7 | 16.1° | 180.0° |
| C41 | C31 | C21 | C11 | 118.5° | 62.7° |
| C31 | C41 | C51 | H2 | 120.4° | 120.0° |
| C31 | C41 | C51 | H3 | 120.4° | 120.0° |
| C31 | C41 | C51 | O31 | 99.5° | 6.3° |
| C31 | C41 | C51 | O41 | 82.5° | 173.7° |
| C31 | C41 | H2 | H3 | 118.7° | 120.0° |
| C41 | C31 | C21 | H4 | 2.0° | 57.2° |
| C41 | C31 | C21 | H5 | 120.9° | 177.3° |
| C41 | C31 | O71 | H7 | 135.1° | 60.0° |
| O71 | C31 | C21 | C11 | 0.2° | 177.3° |
| O71 | C31 | C41 | C51 | 9.3° | 56.3° |
| O71 | C31 | C41 | H2 | 111.2° | 63.7° |
| O71 | C31 | C41 | H3 | 129.7° | 176.3° |
| O71 | C31 | C21 | H4 | 120.3° | 62.7° |
| O71 | C31 | C21 | H5 | 120.8° | 57.3° |
| C21 | C11 | O21 | O11 | 176.7° | 180.0° |
| C11 | C21 | H4 | H5 | 118.3° | 120.0° |
| C21 | C11 | O11 | H6 | 176.7° | 180.0° |
| C41 | C51 | O31 | O41 | 177.7° | 179.9° |
| C41 | C51 | O41 | H1 | 177.7° | 180.0° |
| C51 | C41 | H2 | H3 | 118.7° | 120.0° |
| O21 | C11 | C21 | H4 | 155.3° | 118.2° |
| O21 | C11 | C21 | H5 | 85.8° | 121.8° |
| O21 | C11 | O11 | H6 | 0.0° | 0.0° |
| O11 | C11 | C21 | H4 | 27.7° | 61.9° |
| O11 | C11 | C21 | H5 | 91.2° | 58.2° |
| O31 | C51 | O41 | H1 | 0.0° | 0.0° |
| O31 | C51 | C41 | H2 | 20.9° | 113.7° |
| O31 | C51 | C41 | H3 | 140.0° | 126.3° |
| O41 | C51 | C41 | H2 | 157.0° | 66.3° |
| O41 | C51 | C41 | H3 | 37.9° | 53.7° |
| H8 | N5' | C5' | H9 | 170.5° | 119.9° |
| H8 | N5' | C5' | H10 | 71.1° | 120.0° |
| H9 | C5' | C4' | H11 | 58.2° | 174.3° |
| H10 | C5' | C4' | H11 | 176.6° | 65.7° |
| H11 | C4' | C3' | H12 | 170.3° | 123.8° |
| H12 | C3' | O3' | H13 | 56.2° | 57.4° |
| H12 | C3' | C2' | H14 | 27.3° | 21.3° |
| H14 | C2' | O2' | H15 | 55.6° | 62.1° |
| H14 | C2' | C1' | H16 | 124.8° | 160.3° |
