A1JM2
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 | 1.33Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| N7 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | O12 | sing | 1.44Å | 1.41Å | |
| O12 | C13 | sing | 1.44Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | S15 | sing | 1.81Å | 1.79Å | |
| S15 | C16 | sing | 1.76Å | 1.75Å | |
| C16 | N17 | doub | 1.29Å | 1.30Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.40Å | 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 | 1.55Å | 1.53Å | |
| C25 | O26 | sing | 1.43Å | 1.43Å | |
| C25 | C27 | sing | 1.55Å | 1.53Å | |
| C27 | O28 | sing | 1.43Å | 1.42Å | |
| C10 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C11 | sing | 1.54Å | 1.52Å | |
| C10 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| S24 | C16 | sing | 1.76Å | 1.75Å | Aromatic |
| C23 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | 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 | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | 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 | 118.3° | 120.8° |
| N1 | C2 | C10 | 122.4° | 120.9° |
| C2 | N1 | H1A | 109.5° | 119.9° |
| C2 | N1 | H1B | 109.4° | 120.0° |
| C2 | N3 | C4 | 118.3° | 121.0° |
| N3 | C2 | C10 | 119.3° | 118.4° |
| N3 | C4 | N5 | 128.5° | 122.7° |
| N3 | C4 | H4 | 115.8° | 118.6° |
| C4 | N5 | C6 | 112.4° | 120.7° |
| N5 | C4 | H4 | 115.8° | 118.6° |
| N5 | C6 | N7 | 126.2° | 134.3° |
| N5 | C6 | C10 | 125.9° | 118.5° |
| C6 | N7 | C8 | 108.8° | 110.0° |
| C6 | N7 | C11 | 124.5° | 125.0° |
| N7 | C6 | C10 | 107.8° | 107.2° |
| N7 | C8 | C9 | 109.5° | 109.8° |
| C8 | N7 | C11 | 126.7° | 125.0° |
| N7 | C8 | H8 | 125.3° | 125.1° |
| C8 | C9 | C10 | 107.0° | 106.8° |
| C9 | C8 | H8 | 125.3° | 125.1° |
| C8 | C9 | H9 | 126.5° | 126.6° |
| C9 | C10 | C2 | 137.4° | 135.1° |
| C9 | C10 | C6 | 106.9° | 106.2° |
| C10 | C9 | H9 | 126.5° | 126.6° |
| N7 | C11 | O12 | 108.0° | 110.4° |
| N7 | C11 | C27 | 114.6° | 110.4° |
| N7 | C11 | H11 | 109.1° | 110.4° |
| C11 | O12 | C13 | 110.2° | 105.3° |
| O12 | C11 | C27 | 107.2° | 104.8° |
| O12 | C11 | H11 | 109.8° | 110.4° |
| O12 | C13 | C14 | 107.3° | 110.4° |
| O12 | C13 | C25 | 106.5° | 104.8° |
| O12 | C13 | H13 | 110.8° | 110.5° |
| C13 | C14 | S15 | 108.6° | 109.5° |
| C14 | C13 | C25 | 113.1° | 110.3° |
| C14 | C13 | H13 | 109.7° | 110.3° |
| C13 | C14 | H14A | 109.7° | 109.5° |
| C13 | C14 | H14B | 109.7° | 109.5° |
| C14 | S15 | C16 | 105.2° | 100.0° |
| S15 | C14 | H14A | 109.7° | 109.5° |
| S15 | C14 | H14B | 109.7° | 109.5° |
| S15 | C16 | N17 | 126.0° | 124.8° |
| S15 | C16 | S24 | 117.1° | 124.8° |
| C16 | N17 | C18 | 109.7° | 117.9° |
| N17 | C16 | S24 | 116.9° | 110.4° |
| N17 | C18 | C19 | 125.5° | 128.8° |
| N17 | C18 | C23 | 115.1° | 112.9° |
| C18 | C19 | C20 | 119.5° | 120.4° |
| C19 | C18 | C23 | 119.3° | 118.3° |
| C18 | C19 | H19 | 120.3° | 119.8° |
| C19 | C20 | C21 | 120.6° | 120.6° |
| C20 | C19 | H19 | 120.3° | 119.8° |
| C19 | C20 | H20 | 119.7° | 119.7° |
| C20 | C21 | C22 | 120.7° | 119.9° |
| C21 | C20 | H20 | 119.7° | 119.7° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 118.6° | 120.2° |
| C21 | C22 | H22 | 120.7° | 119.9° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C22 | C23 | S24 | 128.9° | 131.2° |
| C22 | C23 | C18 | 121.3° | 120.4° |
| C23 | C22 | H22 | 120.7° | 119.9° |
| C23 | S24 | C16 | 88.5° | 90.4° |
| S24 | C23 | C18 | 109.7° | 108.4° |
| C13 | C25 | O26 | 112.3° | 110.5° |
| C13 | C25 | C27 | 102.9° | 104.1° |
| C25 | C13 | H13 | 109.5° | 110.4° |
| C13 | C25 | H25 | 108.1° | 110.5° |
| O26 | C25 | C27 | 115.7° | 110.5° |
| O26 | C25 | H25 | 109.4° | 110.4° |
| C25 | O26 | H26 | 109.5° | 114.0° |
| C25 | C27 | O28 | 113.3° | 110.5° |
| C25 | C27 | C11 | 101.7° | 104.1° |
| C27 | C25 | H25 | 108.0° | 110.6° |
| C25 | C27 | H27 | 110.7° | 110.5° |
| O28 | C27 | C11 | 107.3° | 110.5° |
| O28 | C27 | H27 | 112.4° | 110.6° |
| C27 | O28 | H28 | 109.5° | 114.0° |
| C2 | C10 | C6 | 115.6° | 118.7° |
| C27 | C11 | H11 | 108.2° | 110.4° |
| C11 | C27 | H27 | 110.9° | 110.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| 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 | 179.0° | 180.0° |
| N1 | C2 | N3 | C4 | 179.0° | 179.5° |
| N1 | C2 | C10 | C9 | 0.8° | 0.0° |
| N1 | C2 | C10 | C6 | 178.9° | 179.3° |
| C2 | N1 | H1A | H1B | 120.0° | 180.0° |
| C2 | N3 | C4 | N5 | 0.1° | 0.0° |
| N3 | C2 | C10 | C9 | 178.1° | 180.0° |
| N3 | C2 | C10 | C6 | 0.0° | 0.7° |
| C2 | N3 | C4 | H4 | 180.0° | 179.7° |
| N3 | C2 | N1 | H1A | 0.0° | 180.0° |
| N3 | C2 | N1 | H1B | 120.0° | 0.0° |
| N3 | C4 | N5 | H4 | 180.0° | 179.7° |
| N3 | C4 | N5 | C6 | 0.1° | 0.3° |
| C4 | N3 | C2 | C10 | 0.0° | 0.5° |
| C4 | N5 | C6 | N7 | 178.5° | 179.9° |
| C4 | N5 | C6 | C10 | 0.0° | 0.0° |
| N5 | C6 | N7 | C10 | 178.7° | 180.0° |
| N5 | C6 | N7 | C8 | 178.7° | 180.0° |
| N5 | C6 | C10 | C9 | 178.7° | 180.0° |
| N5 | C6 | N7 | C11 | 3.3° | 0.1° |
| N5 | C6 | C10 | C2 | 0.0° | 0.4° |
| C6 | N5 | C4 | H4 | 180.0° | 180.0° |
| C6 | N7 | C8 | C11 | 178.0° | 179.9° |
| C6 | N7 | C8 | C9 | 0.0° | 0.0° |
| N7 | C6 | C10 | C9 | 0.1° | 0.1° |
| C6 | N7 | C11 | O12 | 103.0° | 156.4° |
| N7 | C6 | C10 | C2 | 178.7° | 179.6° |
| C6 | N7 | C11 | C27 | 137.7° | 88.2° |
| C6 | N7 | C8 | H8 | 180.0° | 180.0° |
| C6 | N7 | C11 | H11 | 16.3° | 34.2° |
| N7 | C8 | C9 | H8 | 180.0° | 180.0° |
| N7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | N7 | C11 | O12 | 79.4° | 23.4° |
| C8 | N7 | C11 | C27 | 40.0° | 92.0° |
| C8 | N7 | C6 | C10 | 0.0° | 0.1° |
| N7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | N7 | C11 | H11 | 161.4° | 145.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | N7 | C11 | 178.0° | 179.9° |
| C8 | C9 | C10 | C2 | 178.3° | 179.5° |
| C8 | C9 | C10 | C6 | 0.1° | 0.1° |
| C9 | C10 | C2 | C6 | 178.1° | 179.3° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| N7 | C11 | O12 | C27 | 123.9° | 118.9° |
| N7 | C11 | O12 | H11 | 118.8° | 122.3° |
| N7 | C11 | O12 | C13 | 140.5° | 159.4° |
| N7 | C11 | C27 | C25 | 150.8° | 142.8° |
| N7 | C11 | C27 | O28 | 90.1° | 98.5° |
| N7 | C11 | C27 | H11 | 121.9° | 122.3° |
| C11 | N7 | C6 | C10 | 178.0° | 179.9° |
| C11 | N7 | C8 | H8 | 2.0° | 0.1° |
| N7 | C11 | C27 | H27 | 33.0° | 24.2° |
| C11 | O12 | C13 | C14 | 116.2° | 159.3° |
| C11 | O12 | C13 | C25 | 5.2° | 40.5° |
| O12 | C11 | C27 | C25 | 31.0° | 24.0° |
| O12 | C11 | C27 | O28 | 150.1° | 142.6° |
| O12 | C11 | C27 | H11 | 118.3° | 118.8° |
| C11 | O12 | C13 | H13 | 124.1° | 78.4° |
| O12 | C11 | C27 | H27 | 86.8° | 94.6° |
| O12 | C13 | C14 | C25 | 117.1° | 115.4° |
| O12 | C13 | C14 | H13 | 120.4° | 122.4° |
| O12 | C13 | C14 | S15 | 177.6° | 69.6° |
| O12 | C13 | C25 | H13 | 119.8° | 118.9° |
| O12 | C13 | C25 | O26 | 100.8° | 142.6° |
| O12 | C13 | C25 | C27 | 24.3° | 24.0° |
| C13 | O12 | C11 | C27 | 16.6° | 40.5° |
| C13 | O12 | C11 | H11 | 100.7° | 78.3° |
| O12 | C13 | C14 | H14A | 62.5° | 170.4° |
| O12 | C13 | C14 | H14B | 57.8° | 50.4° |
| O12 | C13 | C25 | H25 | 138.4° | 94.8° |
| C13 | C14 | S15 | H14A | 119.9° | 120.0° |
| C13 | C14 | S15 | H14B | 119.9° | 120.0° |
| C13 | C14 | S15 | C16 | 171.8° | 180.0° |
| C14 | C13 | C25 | H13 | 122.6° | 122.2° |
| C14 | C13 | C25 | O26 | 141.6° | 98.5° |
| C14 | C13 | C25 | C27 | 93.3° | 142.8° |
| C13 | C14 | H14A | H14B | 120.4° | 120.0° |
| C14 | C13 | C25 | H25 | 20.8° | 24.1° |
| C14 | S15 | C16 | N17 | 131.8° | 180.0° |
| S15 | C14 | C13 | C25 | 65.3° | 175.0° |
| C14 | S15 | C16 | S24 | 48.4° | 0.3° |
| S15 | C14 | C13 | H13 | 57.3° | 52.8° |
| S15 | C14 | H14A | H14B | 120.4° | 120.0° |
| S15 | C16 | N17 | S24 | 179.8° | 179.7° |
| S15 | C16 | N17 | C18 | 180.0° | 180.0° |
| S15 | C16 | S24 | C23 | 179.9° | 179.7° |
| C16 | S15 | C14 | H14A | 68.4° | 60.0° |
| C16 | S15 | C14 | H14B | 51.9° | 60.0° |
| C16 | N17 | C18 | C19 | 178.1° | 180.0° |
| N17 | C16 | S24 | C23 | 0.1° | 0.0° |
| C16 | N17 | C18 | C23 | 0.1° | 0.5° |
| N17 | C18 | C19 | C23 | 178.2° | 179.6° |
| N17 | C18 | C19 | C20 | 178.4° | 179.5° |
| N17 | C18 | C23 | C22 | 178.5° | 179.8° |
| N17 | C18 | C23 | S24 | 0.0° | 0.4° |
| C18 | N17 | C16 | S24 | 0.2° | 0.3° |
| N17 | C18 | C19 | H19 | 1.7° | 0.4° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C23 | C22 | 0.1° | 0.2° |
| C19 | C18 | C23 | S24 | 178.3° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.2° |
| C20 | C19 | C18 | C23 | 0.1° | 0.1° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.0° | 0.5° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | S24 | 178.1° | 179.8° |
| C21 | C22 | C23 | C18 | 0.0° | 0.5° |
| C22 | C21 | C20 | H20 | 180.0° | 179.8° |
| C22 | C23 | S24 | C18 | 178.3° | 179.7° |
| C22 | C23 | S24 | C16 | 178.3° | 180.0° |
| C23 | C22 | C21 | H21 | 180.0° | 179.8° |
| S24 | C23 | C22 | H22 | 1.8° | 0.0° |
| C13 | C25 | O26 | C27 | 117.7° | 114.7° |
| C13 | C25 | O26 | H25 | 120.0° | 122.6° |
| C13 | C25 | C27 | H25 | 114.2° | 118.7° |
| C13 | C25 | C27 | O28 | 147.4° | 118.7° |
| C13 | C25 | C27 | C11 | 32.7° | 0.0° |
| C25 | C13 | C14 | H14A | 54.6° | 55.0° |
| C25 | C13 | C14 | H14B | 174.9° | 65.0° |
| C13 | C25 | C27 | H27 | 85.2° | 118.6° |
| C13 | C25 | O26 | H26 | 180.0° | 180.0° |
| O26 | C25 | C27 | H25 | 123.0° | 122.6° |
| O26 | C25 | C27 | O28 | 24.6° | 0.0° |
| O26 | C25 | C27 | C11 | 90.2° | 118.7° |
| O26 | C25 | C13 | H13 | 18.9° | 23.7° |
| O26 | C25 | C27 | H27 | 152.0° | 122.7° |
| C25 | C27 | O28 | C11 | 111.4° | 114.6° |
| C25 | C27 | O28 | H27 | 126.5° | 122.7° |
| C25 | C27 | C11 | H27 | 117.8° | 118.6° |
| C25 | C27 | C11 | H11 | 87.3° | 94.8° |
| C27 | C25 | C13 | H13 | 144.1° | 95.0° |
| C27 | C25 | O26 | H26 | 62.3° | 65.3° |
| C25 | C27 | O28 | H28 | 180.0° | 61.4° |
| O28 | C27 | C11 | H27 | 123.1° | 122.7° |
| O28 | C27 | C11 | H11 | 31.8° | 23.8° |
| O28 | C27 | C25 | H25 | 98.4° | 122.6° |
| C2 | C10 | C9 | H9 | 1.8° | 0.5° |
| C10 | C2 | N1 | H1A | 179.0° | 0.0° |
| C10 | C2 | N1 | H1B | 58.9° | 180.0° |
| C11 | C27 | C25 | H25 | 146.8° | 118.7° |
| C11 | C27 | O28 | H28 | 68.6° | 176.1° |
| C6 | C10 | C9 | H9 | 180.0° | 180.0° |
| C16 | S24 | C23 | C18 | 0.0° | 0.2° |
| C23 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C23 | C22 | H22 | 180.0° | 179.8° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H11 | C11 | C27 | H27 | 154.9° | 146.5° |
| H13 | C13 | C14 | H14A | 177.1° | 67.2° |
| H13 | C13 | C14 | H14B | 62.6° | 172.8° |
| H13 | C13 | C25 | H25 | 101.8° | 146.3° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H22 | C22 | C21 | H21 | 0.1° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H25 | C25 | C27 | H27 | 29.0° | 0.1° |
| H25 | C25 | O26 | H26 | 60.0° | 57.4° |
| H27 | C27 | O28 | H28 | 53.5° | 61.2° |
