A1JKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.31Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.39Å | Aromatic |
| N7 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | O12 | sing | 1.44Å | 1.42Å | |
| O12 | C13 | sing | 1.44Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | S15 | sing | 1.81Å | 1.81Å | |
| S15 | C16 | sing | 1.76Å | 1.75Å | |
| C16 | N17 | doub | 1.29Å | 1.29Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.74Å | Aromatic |
| C13 | C25 | sing | 1.54Å | 1.53Å | |
| C25 | O26 | sing | 1.43Å | 1.42Å | |
| C25 | C27 | sing | 1.55Å | 1.53Å | |
| C27 | O28 | sing | 1.43Å | 1.42Å | |
| C10 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C27 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| S24 | C16 | sing | 1.76Å | 1.75Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 118.6° | 120.8° |
| N1 | C2 | C10 | 123.7° | 120.7° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N1 | H1B | 109.5° | 120.0° |
| C2 | N3 | C4 | 118.8° | 121.2° |
| N3 | C2 | C10 | 117.7° | 118.4° |
| N3 | C4 | N5 | 128.8° | 122.5° |
| N3 | C4 | H4 | 115.6° | 118.8° |
| C4 | N5 | C6 | 111.2° | 120.6° |
| N5 | C4 | H4 | 115.6° | 118.8° |
| N5 | C6 | N7 | 127.6° | 134.9° |
| N5 | C6 | C10 | 126.6° | 119.1° |
| C6 | N7 | C8 | 105.8° | 107.5° |
| C6 | N7 | C11 | 127.4° | 126.3° |
| N7 | C6 | C10 | 105.8° | 106.0° |
| N7 | C8 | N9 | 114.0° | 110.0° |
| C8 | N7 | C11 | 126.8° | 126.3° |
| N7 | C8 | H8 | 123.0° | 125.0° |
| C8 | N9 | C10 | 103.8° | 109.4° |
| N9 | C8 | H8 | 123.0° | 125.0° |
| N9 | C10 | C2 | 132.5° | 134.7° |
| N9 | C10 | C6 | 110.6° | 107.2° |
| N7 | C11 | O12 | 108.1° | 110.4° |
| N7 | C11 | C27 | 113.8° | 110.5° |
| N7 | C11 | H11 | 109.6° | 110.3° |
| C11 | O12 | C13 | 110.3° | 105.3° |
| O12 | C11 | C27 | 106.5° | 104.8° |
| O12 | C11 | H11 | 110.3° | 110.4° |
| O12 | C13 | C14 | 110.9° | 110.4° |
| O12 | C13 | C25 | 106.3° | 104.8° |
| O12 | C13 | H13 | 108.4° | 110.5° |
| C13 | C14 | S15 | 111.7° | 109.5° |
| C14 | C13 | C25 | 116.1° | 110.4° |
| C14 | C13 | H13 | 107.6° | 110.3° |
| C13 | C14 | H14A | 108.9° | 109.5° |
| C13 | C14 | H14B | 108.9° | 109.5° |
| C14 | S15 | C16 | 103.1° | 100.0° |
| S15 | C14 | H14A | 108.9° | 109.5° |
| S15 | C14 | H14B | 108.9° | 109.4° |
| S15 | C16 | N17 | 124.4° | 124.8° |
| S15 | C16 | S24 | 118.6° | 124.8° |
| C16 | N17 | C18 | 109.9° | 117.8° |
| N17 | C16 | S24 | 116.9° | 110.4° |
| N17 | C18 | C19 | 125.6° | 128.7° |
| N17 | C18 | C23 | 115.1° | 112.9° |
| C18 | C19 | C20 | 119.3° | 120.5° |
| C19 | C18 | C23 | 119.4° | 118.4° |
| C18 | C19 | H19 | 120.3° | 119.8° |
| C19 | C20 | C21 | 120.7° | 120.6° |
| C19 | C20 | H20 | 119.6° | 119.8° |
| C20 | C19 | H19 | 120.4° | 119.8° |
| C20 | C21 | C22 | 120.7° | 120.0° |
| C21 | C20 | H20 | 119.6° | 119.7° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 118.6° | 120.2° |
| C22 | C21 | H21 | 119.6° | 120.0° |
| C21 | C22 | H22 | 120.7° | 119.9° |
| C22 | C23 | S24 | 129.0° | 131.2° |
| C22 | C23 | C18 | 121.3° | 120.4° |
| C23 | C22 | H22 | 120.7° | 119.9° |
| C23 | S24 | C16 | 88.4° | 90.4° |
| S24 | C23 | C18 | 109.7° | 108.4° |
| C13 | C25 | O26 | 111.8° | 110.5° |
| C13 | C25 | C27 | 102.8° | 104.0° |
| C25 | C13 | H13 | 107.4° | 110.4° |
| C13 | C25 | H25 | 109.4° | 110.5° |
| O26 | C25 | C27 | 112.3° | 110.5° |
| O26 | C25 | H25 | 110.9° | 110.5° |
| C25 | O26 | H26 | 109.5° | 113.9° |
| C25 | C27 | O28 | 111.2° | 110.5° |
| C25 | C27 | C11 | 101.6° | 104.1° |
| C25 | C27 | H27 | 110.4° | 110.6° |
| C27 | C25 | H25 | 109.3° | 110.6° |
| O28 | C27 | C11 | 110.7° | 110.5° |
| O28 | C27 | H27 | 112.0° | 110.4° |
| C27 | O28 | H28 | 109.5° | 114.0° |
| C2 | C10 | C6 | 116.9° | 118.1° |
| C27 | C11 | H11 | 108.6° | 110.4° |
| C11 | C27 | H27 | 110.4° | 110.5° |
| H14A | C14 | H14B | 109.4° | 109.4° |
| H1A | N1 | H1B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C10 | 179.1° | 179.8° |
| N1 | C2 | N3 | C4 | 179.0° | 179.7° |
| N1 | C2 | C10 | N9 | 0.9° | 0.2° |
| N1 | C2 | C10 | C6 | 178.9° | 179.7° |
| C2 | N1 | H1A | H1B | 120.0° | 180.0° |
| C2 | N3 | C4 | N5 | 0.0° | 0.0° |
| N3 | C2 | C10 | N9 | 179.9° | 180.0° |
| N3 | C2 | C10 | C6 | 0.1° | 0.1° |
| C2 | N3 | C4 | H4 | 179.9° | 180.0° |
| N3 | C2 | N1 | H1A | 0.0° | 0.0° |
| N3 | C2 | N1 | H1B | 120.0° | 180.0° |
| N3 | C4 | N5 | H4 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C4 | N3 | C2 | C10 | 0.1° | 0.1° |
| C4 | N5 | C6 | N7 | 179.8° | 179.9° |
| C4 | N5 | C6 | C10 | 0.1° | 0.0° |
| N5 | C6 | N7 | C10 | 179.9° | 179.9° |
| N5 | C6 | N7 | C8 | 180.0° | 180.0° |
| N5 | C6 | C10 | N9 | 180.0° | 180.0° |
| N5 | C6 | N7 | C11 | 0.4° | 0.1° |
| N5 | C6 | C10 | C2 | 0.1° | 0.1° |
| C6 | N5 | C4 | H4 | 180.0° | 180.0° |
| C6 | N7 | C8 | C11 | 179.5° | 179.9° |
| C6 | N7 | C8 | N9 | 0.0° | 0.0° |
| N7 | C6 | C10 | N9 | 0.1° | 0.1° |
| C6 | N7 | C11 | O12 | 111.3° | 156.5° |
| N7 | C6 | C10 | C2 | 179.8° | 180.0° |
| C6 | N7 | C11 | C27 | 130.7° | 88.1° |
| C6 | N7 | C11 | H11 | 8.9° | 34.2° |
| C6 | N7 | C8 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C10 | 0.0° | 0.0° |
| C8 | N7 | C11 | O12 | 69.3° | 23.6° |
| C8 | N7 | C11 | C27 | 48.7° | 91.8° |
| C8 | N7 | C6 | C10 | 0.0° | 0.1° |
| C8 | N7 | C11 | H11 | 170.5° | 145.9° |
| N9 | C8 | N7 | C11 | 179.5° | 179.9° |
| C8 | N9 | C10 | C2 | 179.8° | 179.9° |
| C8 | N9 | C10 | C6 | 0.0° | 0.1° |
| N9 | C10 | C2 | C6 | 179.8° | 179.9° |
| C10 | N9 | C8 | H8 | 180.0° | 179.9° |
| N7 | C11 | O12 | C27 | 122.6° | 118.9° |
| N7 | C11 | O12 | H11 | 119.7° | 122.3° |
| N7 | C11 | O12 | C13 | 139.8° | 159.5° |
| N7 | C11 | C27 | C25 | 151.2° | 142.9° |
| N7 | C11 | C27 | O28 | 90.6° | 98.5° |
| N7 | C11 | C27 | H11 | 122.3° | 122.3° |
| C11 | N7 | C6 | C10 | 179.5° | 180.0° |
| N7 | C11 | C27 | H27 | 34.0° | 24.0° |
| C11 | N7 | C8 | H8 | 0.5° | 0.1° |
| C11 | O12 | C13 | C14 | 121.7° | 159.4° |
| C11 | O12 | C13 | C25 | 5.3° | 40.5° |
| O12 | C11 | C27 | C25 | 32.2° | 24.0° |
| O12 | C11 | C27 | O28 | 150.4° | 142.6° |
| O12 | C11 | C27 | H11 | 118.7° | 118.8° |
| O12 | C11 | C27 | H27 | 84.9° | 94.9° |
| C11 | O12 | C13 | H13 | 120.4° | 78.4° |
| O12 | C13 | C14 | C25 | 121.4° | 115.4° |
| O12 | C13 | C14 | H13 | 118.3° | 122.4° |
| O12 | C13 | C14 | S15 | 179.3° | 69.6° |
| O12 | C13 | C25 | H13 | 115.8° | 119.0° |
| O12 | C13 | C25 | O26 | 95.4° | 142.6° |
| O12 | C13 | C25 | C27 | 25.3° | 24.0° |
| C13 | O12 | C11 | C27 | 17.2° | 40.5° |
| C13 | O12 | C11 | H11 | 100.4° | 78.3° |
| O12 | C13 | C14 | H14A | 58.9° | 170.4° |
| O12 | C13 | C14 | H14B | 60.4° | 50.4° |
| O12 | C13 | C25 | H25 | 141.4° | 94.8° |
| C13 | C14 | S15 | H14A | 120.3° | 120.1° |
| C13 | C14 | S15 | H14B | 120.4° | 120.0° |
| C13 | C14 | S15 | C16 | 172.2° | 180.0° |
| C14 | C13 | C25 | H13 | 120.4° | 122.2° |
| C14 | C13 | C25 | O26 | 140.7° | 98.6° |
| C14 | C13 | C25 | C27 | 98.6° | 142.8° |
| C13 | C14 | H14A | H14B | 119.0° | 120.0° |
| C14 | C13 | C25 | H25 | 17.5° | 24.1° |
| C14 | S15 | C16 | N17 | 130.4° | 180.0° |
| S15 | C14 | C13 | C25 | 57.9° | 175.0° |
| C14 | S15 | C16 | S24 | 51.2° | 0.3° |
| S15 | C14 | C13 | H13 | 62.4° | 52.7° |
| S15 | C14 | H14A | H14B | 119.0° | 119.9° |
| S15 | C16 | N17 | S24 | 178.4° | 179.7° |
| S15 | C16 | N17 | C18 | 178.3° | 180.0° |
| S15 | C16 | S24 | C23 | 178.4° | 179.8° |
| C16 | S15 | C14 | H14A | 67.4° | 60.0° |
| C16 | S15 | C14 | H14B | 51.9° | 60.0° |
| C16 | N17 | C18 | C19 | 179.6° | 180.0° |
| N17 | C16 | S24 | C23 | 0.0° | 0.0° |
| C16 | N17 | C18 | C23 | 0.1° | 0.4° |
| N17 | C18 | C19 | C23 | 179.5° | 179.6° |
| N17 | C18 | C19 | C20 | 179.6° | 179.6° |
| N17 | C18 | C23 | C22 | 179.7° | 179.8° |
| N17 | C18 | C23 | S24 | 0.0° | 0.3° |
| C18 | N17 | C16 | S24 | 0.1° | 0.2° |
| N17 | C18 | C19 | H19 | 0.4° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.1° |
| C19 | C18 | C23 | S24 | 179.6° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.0° | 0.2° |
| C20 | C19 | C18 | C23 | 0.1° | 0.1° |
| C19 | C20 | C21 | H21 | 179.9° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.4° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.6° |
| C21 | C22 | C23 | S24 | 179.6° | 179.8° |
| C21 | C22 | C23 | C18 | 0.1° | 0.3° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C22 | C23 | S24 | C18 | 179.7° | 179.9° |
| C22 | C23 | S24 | C16 | 179.7° | 180.0° |
| C23 | C22 | C21 | H21 | 179.9° | 179.7° |
| S24 | C23 | C22 | H22 | 0.4° | 0.2° |
| C13 | C25 | O26 | C27 | 115.0° | 114.6° |
| C13 | C25 | O26 | H25 | 122.3° | 122.7° |
| C13 | C25 | C27 | H25 | 116.1° | 118.7° |
| C13 | C25 | C27 | O28 | 152.0° | 118.7° |
| C13 | C25 | C27 | C11 | 34.1° | 0.0° |
| C13 | C25 | C27 | H27 | 83.0° | 118.8° |
| C25 | C13 | C14 | H14A | 62.5° | 55.0° |
| C25 | C13 | C14 | H14B | 178.2° | 65.0° |
| C13 | C25 | O26 | H26 | 180.0° | 180.0° |
| O26 | C25 | C27 | H25 | 123.5° | 122.7° |
| O26 | C25 | C27 | O28 | 31.6° | 0.0° |
| O26 | C25 | C27 | C11 | 86.2° | 118.6° |
| O26 | C25 | C27 | H27 | 156.6° | 122.6° |
| O26 | C25 | C13 | H13 | 20.4° | 23.6° |
| C25 | C27 | O28 | C11 | 112.2° | 114.7° |
| C25 | C27 | O28 | H27 | 124.1° | 122.7° |
| C25 | C27 | C11 | H27 | 117.1° | 118.8° |
| C25 | C27 | C11 | H11 | 86.5° | 94.8° |
| C27 | C25 | C13 | H13 | 141.1° | 95.0° |
| C27 | C25 | O26 | H26 | 65.0° | 65.4° |
| C25 | C27 | O28 | H28 | 180.0° | 65.4° |
| O28 | C27 | C11 | H27 | 124.7° | 122.5° |
| O28 | C27 | C11 | H11 | 31.7° | 23.8° |
| O28 | C27 | C25 | H25 | 91.9° | 122.7° |
| C10 | C2 | N1 | H1A | 179.1° | 179.8° |
| C10 | C2 | N1 | H1B | 60.9° | 0.2° |
| C11 | C27 | C25 | H25 | 150.3° | 118.7° |
| C11 | C27 | O28 | H28 | 67.8° | 179.9° |
| C16 | S24 | C23 | C18 | 0.0° | 0.1° |
| C23 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C23 | C22 | H22 | 179.9° | 179.9° |
| H11 | C11 | C27 | H27 | 156.3° | 146.3° |
| H20 | C20 | C19 | H19 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| H27 | C27 | C25 | H25 | 33.1° | 0.1° |
| H27 | C27 | O28 | H28 | 55.9° | 57.3° |
| H13 | C13 | C14 | H14A | 177.3° | 67.3° |
| H13 | C13 | C14 | H14B | 58.0° | 172.7° |
| H13 | C13 | C25 | H25 | 102.8° | 146.3° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H25 | C25 | O26 | H26 | 57.7° | 57.3° |
