A1JM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.31Å | Aromatic |
| N9 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| 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 | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.74Å | Aromatic |
| C13 | C25 | sing | 1.54Å | 1.55Å | |
| C25 | O26 | sing | 1.43Å | 1.42Å | |
| C25 | C27 | sing | 1.54Å | 1.53Å | |
| C27 | O28 | sing | 1.43Å | 1.42Å | |
| C10 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| S24 | C16 | sing | 1.76Å | 1.75Å | Aromatic |
| C23 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | 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 | |
| C20 | H20 | 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 | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| 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 | 118.5° | 120.7° |
| N1 | C2 | C10 | 123.8° | 120.8° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N1 | H1B | 109.4° | 119.9° |
| C2 | N3 | C4 | 118.8° | 121.2° |
| N3 | C2 | C10 | 117.7° | 118.4° |
| N3 | C4 | N5 | 128.7° | 122.4° |
| N3 | C4 | H4 | 115.6° | 118.8° |
| C4 | N5 | C6 | 111.1° | 120.7° |
| N5 | C4 | H4 | 115.7° | 118.8° |
| N5 | C6 | N7 | 126.9° | 134.9° |
| N5 | C6 | C10 | 126.8° | 119.1° |
| C6 | N7 | C8 | 104.9° | 107.4° |
| C6 | N7 | C11 | 126.7° | 126.3° |
| N7 | C6 | C10 | 106.3° | 106.1° |
| N7 | C8 | N9 | 114.6° | 110.0° |
| C8 | N7 | C11 | 128.5° | 126.3° |
| N7 | C8 | H8 | 122.7° | 125.0° |
| C8 | N9 | C10 | 103.6° | 109.5° |
| N9 | C8 | H8 | 122.7° | 125.0° |
| N9 | C10 | C2 | 132.4° | 134.7° |
| N9 | C10 | C6 | 110.7° | 107.1° |
| N7 | C11 | C12 | 113.2° | 110.5° |
| N7 | C11 | C27 | 116.4° | 110.6° |
| N7 | C11 | H11 | 108.5° | 110.4° |
| C11 | C12 | C13 | 103.8° | 102.8° |
| C12 | C11 | C27 | 103.0° | 104.2° |
| C12 | C11 | H11 | 107.6° | 110.5° |
| C11 | C12 | H12A | 110.9° | 110.7° |
| C11 | C12 | H12B | 110.9° | 110.8° |
| C12 | C13 | C14 | 112.2° | 110.5° |
| C12 | C13 | C25 | 106.6° | 104.2° |
| C13 | C12 | H12A | 110.9° | 110.8° |
| C13 | C12 | H12B | 110.9° | 110.7° |
| C12 | C13 | H13 | 108.0° | 110.5° |
| C13 | C14 | S15 | 110.7° | 109.4° |
| C14 | C13 | C25 | 113.7° | 110.5° |
| C14 | C13 | H13 | 108.2° | 110.4° |
| C13 | C14 | H14A | 109.2° | 109.4° |
| C13 | C14 | H14B | 109.2° | 109.5° |
| C14 | S15 | C16 | 103.4° | 100.0° |
| S15 | C14 | H14A | 109.2° | 109.5° |
| S15 | C14 | H14B | 109.2° | 109.5° |
| S15 | C16 | N17 | 125.7° | 124.8° |
| S15 | C16 | S24 | 117.3° | 124.8° |
| C16 | N17 | C18 | 109.9° | 117.9° |
| N17 | C16 | S24 | 116.9° | 110.3° |
| N17 | C18 | C19 | 125.6° | 128.7° |
| N17 | C18 | C23 | 115.3° | 112.9° |
| C18 | C19 | C20 | 119.5° | 120.4° |
| C19 | C18 | C23 | 119.1° | 118.4° |
| C18 | C19 | H19 | 120.3° | 119.8° |
| C19 | C20 | C21 | 120.7° | 120.6° |
| C20 | C19 | H19 | 120.2° | 119.8° |
| C19 | C20 | H20 | 119.6° | 119.7° |
| C20 | C21 | C22 | 120.6° | 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 | 119.7° | 120.0° |
| C21 | C22 | H22 | 120.7° | 119.9° |
| C22 | C23 | S24 | 129.0° | 131.2° |
| C22 | C23 | C18 | 121.5° | 120.4° |
| C23 | C22 | H22 | 120.7° | 119.9° |
| C23 | S24 | C16 | 88.4° | 90.5° |
| S24 | C23 | C18 | 109.5° | 108.4° |
| C13 | C25 | O26 | 111.8° | 110.0° |
| C13 | C25 | C27 | 105.3° | 106.6° |
| C25 | C13 | H13 | 107.9° | 110.6° |
| C13 | C25 | H25 | 108.6° | 110.1° |
| O26 | C25 | C27 | 111.8° | 110.0° |
| O26 | C25 | H25 | 110.3° | 110.0° |
| C25 | O26 | H26 | 109.5° | 114.0° |
| C25 | C27 | O28 | 111.7° | 110.0° |
| C25 | C27 | C11 | 103.0° | 106.6° |
| C27 | C25 | H25 | 108.8° | 110.0° |
| C25 | C27 | H27 | 109.6° | 110.1° |
| O28 | C27 | C11 | 111.3° | 110.0° |
| O28 | C27 | H27 | 111.2° | 110.0° |
| C27 | O28 | H28 | 109.5° | 114.0° |
| C2 | C10 | C6 | 116.9° | 118.2° |
| C27 | C11 | H11 | 107.6° | 110.4° |
| C11 | C27 | H27 | 109.7° | 110.1° |
| H12A | C12 | H12B | 109.5° | 110.8° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H1A | N1 | H1B | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C10 | 178.9° | 179.7° |
| N1 | C2 | N3 | C4 | 178.8° | 179.7° |
| N1 | C2 | C10 | N9 | 0.8° | 0.3° |
| N1 | C2 | C10 | C6 | 178.9° | 179.7° |
| C2 | N1 | H1A | H1B | 120.0° | 179.9° |
| C2 | N3 | C4 | N5 | 0.1° | 0.1° |
| N3 | C2 | C10 | N9 | 179.6° | 179.9° |
| N3 | C2 | C10 | C6 | 0.0° | 0.0° |
| C2 | N3 | C4 | H4 | 180.0° | 179.9° |
| N3 | C2 | N1 | H1A | 0.0° | 0.0° |
| N3 | C2 | N1 | H1B | 120.0° | 179.9° |
| 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 | 179.6° | 180.0° |
| C4 | N5 | C6 | C10 | 0.1° | 0.0° |
| N5 | C6 | N7 | C10 | 179.6° | 180.0° |
| N5 | C6 | N7 | C8 | 179.6° | 179.9° |
| N5 | C6 | C10 | N9 | 179.6° | 180.0° |
| N5 | C6 | N7 | C11 | 0.1° | 0.1° |
| N5 | C6 | C10 | C2 | 0.1° | 0.0° |
| C6 | N5 | C4 | H4 | 180.0° | 180.0° |
| C6 | N7 | C8 | C11 | 179.7° | 180.0° |
| C6 | N7 | C8 | N9 | 0.0° | 0.0° |
| N7 | C6 | C10 | N9 | 0.1° | 0.0° |
| C6 | N7 | C11 | C12 | 117.2° | 120.0° |
| N7 | C6 | C10 | C2 | 179.7° | 180.0° |
| C6 | N7 | C11 | C27 | 123.7° | 125.2° |
| C6 | N7 | C8 | H8 | 180.0° | 179.9° |
| C6 | N7 | C11 | H11 | 2.2° | 2.6° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | C10 | 0.0° | 0.0° |
| C8 | N7 | C11 | C12 | 62.5° | 60.0° |
| C8 | N7 | C11 | C27 | 56.6° | 54.8° |
| C8 | N7 | C6 | C10 | 0.0° | 0.0° |
| C8 | N7 | C11 | H11 | 178.1° | 177.4° |
| N9 | C8 | N7 | C11 | 179.7° | 180.0° |
| C8 | N9 | C10 | C2 | 179.6° | 180.0° |
| C8 | N9 | C10 | C6 | 0.0° | 0.0° |
| N9 | C10 | C2 | C6 | 179.6° | 180.0° |
| C10 | N9 | C8 | H8 | 180.0° | 179.9° |
| N7 | C11 | C12 | C27 | 126.5° | 118.8° |
| N7 | C11 | C12 | H11 | 119.9° | 122.6° |
| N7 | C11 | C12 | C13 | 165.4° | 156.8° |
| N7 | C11 | C27 | C25 | 167.1° | 142.4° |
| N7 | C11 | C27 | O28 | 73.1° | 98.3° |
| N7 | C11 | C27 | H11 | 122.0° | 122.5° |
| C11 | N7 | C6 | C10 | 179.7° | 180.0° |
| C11 | N7 | C8 | H8 | 0.3° | 0.1° |
| N7 | C11 | C12 | H12A | 46.3° | 38.4° |
| N7 | C11 | C12 | H12B | 75.5° | 84.9° |
| N7 | C11 | C27 | H27 | 50.5° | 23.0° |
| C11 | C12 | C13 | H12A | 119.1° | 118.3° |
| C11 | C12 | C13 | H12B | 119.1° | 118.3° |
| C11 | C12 | C13 | C14 | 145.4° | 156.6° |
| C11 | C12 | C13 | C25 | 20.3° | 38.0° |
| C12 | C11 | C27 | C25 | 42.6° | 23.6° |
| C12 | C11 | C27 | O28 | 162.4° | 142.9° |
| C12 | C11 | C27 | H11 | 113.5° | 118.7° |
| C11 | C12 | H12A | H12B | 122.6° | 123.3° |
| C11 | C12 | C13 | H13 | 95.5° | 80.9° |
| C12 | C11 | C27 | H27 | 74.0° | 95.7° |
| C12 | C13 | C14 | C25 | 121.1° | 114.8° |
| C12 | C13 | C14 | H13 | 119.1° | 122.5° |
| C12 | C13 | C14 | S15 | 66.1° | 175.0° |
| C12 | C13 | C25 | H13 | 115.8° | 118.8° |
| C12 | C13 | C25 | O26 | 115.7° | 142.9° |
| C12 | C13 | C25 | C27 | 5.9° | 23.6° |
| C13 | C12 | C11 | C27 | 38.8° | 37.9° |
| C13 | C12 | C11 | H11 | 74.7° | 80.7° |
| C13 | C12 | H12A | H12B | 122.6° | 123.3° |
| C12 | C13 | C14 | H14A | 54.1° | 65.0° |
| C12 | C13 | C14 | H14B | 173.7° | 55.0° |
| C12 | C13 | C25 | H25 | 122.3° | 95.7° |
| C13 | C14 | S15 | H14A | 120.2° | 120.0° |
| C13 | C14 | S15 | H14B | 120.2° | 120.0° |
| C13 | C14 | S15 | C16 | 160.2° | 180.0° |
| C14 | C13 | C25 | H13 | 120.0° | 122.6° |
| C14 | C13 | C25 | O26 | 120.1° | 98.4° |
| C14 | C13 | C25 | C27 | 118.3° | 142.3° |
| C14 | C13 | C12 | H12A | 26.3° | 38.3° |
| C14 | C13 | C12 | H12B | 95.6° | 85.0° |
| C13 | C14 | H14A | H14B | 119.4° | 120.0° |
| C14 | C13 | C25 | H25 | 1.8° | 23.0° |
| C14 | S15 | C16 | N17 | 35.3° | 180.0° |
| S15 | C14 | C13 | C25 | 55.0° | 70.2° |
| C14 | S15 | C16 | S24 | 146.6° | 0.3° |
| S15 | C14 | C13 | H13 | 174.9° | 52.5° |
| S15 | C14 | H14A | H14B | 119.5° | 120.1° |
| S15 | C16 | N17 | S24 | 178.1° | 179.7° |
| S15 | C16 | N17 | C18 | 178.1° | 179.9° |
| S15 | C16 | S24 | C23 | 178.3° | 179.7° |
| C16 | S15 | C14 | H14A | 40.0° | 60.0° |
| C16 | S15 | C14 | H14B | 79.6° | 60.0° |
| C16 | N17 | C18 | C19 | 178.7° | 180.0° |
| N17 | C16 | S24 | C23 | 0.0° | 0.0° |
| C16 | N17 | C18 | C23 | 0.0° | 0.4° |
| N17 | C18 | C19 | C23 | 178.7° | 179.5° |
| N17 | C18 | C19 | C20 | 178.7° | 179.6° |
| N17 | C18 | C23 | C22 | 178.9° | 179.7° |
| N17 | C18 | C23 | S24 | 0.0° | 0.4° |
| C18 | N17 | C16 | S24 | 0.0° | 0.2° |
| N17 | C18 | C19 | H19 | 1.3° | 0.4° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.1° |
| C19 | C18 | C23 | S24 | 178.8° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | C23 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | S24 | 178.6° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.1° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C22 | C23 | S24 | C18 | 178.8° | 179.9° |
| C22 | C23 | S24 | C16 | 178.8° | 179.9° |
| C23 | C22 | C21 | H21 | 179.9° | 179.9° |
| S24 | C23 | C22 | H22 | 1.4° | 0.1° |
| C13 | C25 | O26 | C27 | 117.8° | 117.2° |
| C13 | C25 | O26 | H25 | 121.0° | 121.4° |
| C13 | C25 | C27 | H25 | 116.3° | 119.3° |
| C13 | C25 | C27 | O28 | 149.3° | 119.3° |
| C13 | C25 | C27 | C11 | 29.7° | 0.0° |
| C25 | C13 | C12 | H12A | 98.9° | 80.3° |
| C25 | C13 | C12 | H12B | 139.3° | 156.3° |
| C25 | C13 | C14 | H14A | 175.2° | 49.7° |
| C25 | C13 | C14 | H14B | 65.2° | 169.8° |
| C13 | C25 | C27 | H27 | 87.0° | 119.3° |
| C13 | C25 | O26 | H26 | 180.0° | 179.9° |
| O26 | C25 | C27 | H25 | 122.1° | 121.4° |
| O26 | C25 | C27 | O28 | 27.6° | 0.0° |
| O26 | C25 | C27 | C11 | 91.9° | 119.3° |
| O26 | C25 | C13 | H13 | 0.1° | 24.1° |
| O26 | C25 | C27 | H27 | 151.3° | 121.4° |
| C25 | C27 | O28 | C11 | 114.6° | 117.1° |
| C25 | C27 | O28 | H27 | 122.8° | 121.4° |
| C25 | C27 | C11 | H27 | 116.7° | 119.3° |
| C25 | C27 | C11 | H11 | 70.9° | 95.1° |
| C27 | C25 | C13 | H13 | 121.7° | 95.2° |
| C27 | C25 | O26 | H26 | 62.2° | 62.8° |
| C25 | C27 | O28 | H28 | 180.0° | 61.5° |
| O28 | C27 | C11 | H27 | 123.5° | 121.4° |
| O28 | C27 | C11 | H11 | 48.9° | 24.2° |
| O28 | C27 | C25 | H25 | 94.5° | 121.4° |
| C10 | C2 | N1 | H1A | 178.8° | 179.7° |
| C10 | C2 | N1 | H1B | 58.9° | 0.2° |
| C27 | C11 | C12 | H12A | 80.3° | 80.4° |
| C27 | C11 | C12 | H12B | 157.9° | 156.3° |
| C11 | C27 | C25 | H25 | 146.0° | 119.3° |
| C11 | C27 | O28 | H28 | 65.4° | 178.7° |
| C16 | S24 | C23 | C18 | 0.0° | 0.2° |
| C23 | C18 | C19 | H19 | 179.9° | 179.9° |
| C18 | C23 | C22 | H22 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12A | 166.2° | 161.0° |
| H11 | C11 | C12 | H12B | 44.4° | 37.6° |
| H11 | C11 | C27 | H27 | 172.4° | 145.6° |
| H12A | C12 | C13 | H13 | 145.4° | 160.8° |
| H12B | C12 | C13 | H13 | 23.6° | 37.4° |
| H13 | C13 | C14 | H14A | 65.0° | 172.4° |
| H13 | C13 | C14 | H14B | 54.6° | 67.5° |
| H13 | C13 | C25 | H25 | 121.9° | 145.5° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H25 | C25 | C27 | H27 | 29.3° | 0.0° |
| H25 | C25 | O26 | H26 | 59.0° | 58.6° |
| H27 | C27 | O28 | H28 | 57.2° | 59.9° |
