A1BJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.35Å | 1.34Å | Aromatic |
| C19 | N18 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| O21 | C11 | doub | 1.22Å | 1.23Å | |
| N18 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| N18 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.48Å | |
| C12 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.34Å | |
| C14 | N13 | sing | 1.34Å | 1.36Å | Aromatic |
| C14 | N15 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.33Å | 1.38Å | Aromatic |
| N10 | C9 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | C22 | sing | 1.53Å | 1.51Å | |
| C6 | C23 | sing | 1.53Å | 1.53Å | |
| C6 | N5 | sing | 1.46Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| O24 | C4 | doub | 1.22Å | 1.23Å | |
| N5 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.48Å | 1.50Å | |
| C25 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | O29 | sing | 1.36Å | 1.36Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N18 | 119.5° | 119.2° |
| C19 | C20 | C12 | 118.8° | 119.2° |
| C20 | C19 | H19 | 120.3° | 120.4° |
| C19 | C20 | H20 | 120.6° | 120.4° |
| C19 | N18 | C17 | 132.8° | 132.6° |
| C19 | N18 | C14 | 120.4° | 120.2° |
| N18 | C19 | H19 | 120.3° | 120.4° |
| C20 | C12 | C11 | 118.5° | 119.9° |
| C20 | C12 | N13 | 122.5° | 120.2° |
| C12 | C20 | H20 | 120.6° | 120.4° |
| O21 | C11 | C12 | 121.6° | 120.0° |
| O21 | C11 | N10 | 123.6° | 120.1° |
| C17 | N18 | C14 | 106.8° | 107.1° |
| N18 | C17 | C16 | 105.9° | 107.2° |
| N18 | C17 | H17 | 127.1° | 126.4° |
| N18 | C14 | N13 | 121.5° | 120.3° |
| N18 | C14 | N15 | 111.0° | 107.8° |
| C17 | C16 | N15 | 111.5° | 108.6° |
| C16 | C17 | H17 | 127.1° | 126.5° |
| C17 | C16 | H16 | 124.2° | 125.7° |
| C11 | C12 | N13 | 118.8° | 119.9° |
| C12 | C11 | N10 | 114.8° | 120.0° |
| C12 | N13 | C14 | 117.4° | 120.9° |
| C11 | N10 | C9 | 122.7° | 120.0° |
| C11 | N10 | H10 | 118.7° | 120.1° |
| N13 | C14 | N15 | 127.4° | 131.8° |
| C14 | N15 | C16 | 104.7° | 109.2° |
| N15 | C16 | H16 | 124.2° | 125.7° |
| N10 | C9 | C8 | 112.7° | 109.5° |
| N10 | C9 | C22 | 111.9° | 109.5° |
| N10 | C9 | H9 | 107.7° | 109.5° |
| C9 | N10 | H10 | 118.6° | 120.0° |
| C7 | C8 | C9 | 110.6° | 109.4° |
| C8 | C7 | C6 | 112.1° | 109.5° |
| C8 | C7 | H7B | 108.8° | 109.5° |
| C8 | C7 | H7A | 108.8° | 109.4° |
| C7 | C8 | H8A | 109.2° | 109.5° |
| C7 | C8 | H8B | 109.2° | 109.4° |
| C8 | C9 | C22 | 110.2° | 109.5° |
| C8 | C9 | H9 | 107.1° | 109.4° |
| C9 | C8 | H8A | 109.2° | 109.5° |
| C9 | C8 | H8B | 109.2° | 109.5° |
| C7 | C6 | C23 | 111.7° | 109.5° |
| C7 | C6 | N5 | 111.0° | 109.5° |
| C7 | C6 | H6 | 107.1° | 109.5° |
| C6 | C7 | H7B | 108.8° | 109.4° |
| C6 | C7 | H7A | 108.8° | 109.5° |
| C9 | C22 | C23 | 111.0° | 109.5° |
| C22 | C9 | H9 | 107.0° | 109.5° |
| C9 | C22 | H22B | 109.1° | 109.5° |
| C9 | C22 | H22A | 109.1° | 109.5° |
| C23 | C6 | N5 | 111.8° | 109.5° |
| C6 | C23 | C22 | 112.3° | 109.5° |
| C23 | C6 | H6 | 107.1° | 109.5° |
| C6 | C23 | H23A | 108.8° | 109.4° |
| C6 | C23 | H23B | 108.8° | 109.5° |
| C6 | N5 | C4 | 121.7° | 120.0° |
| N5 | C6 | H6 | 107.9° | 109.4° |
| C6 | N5 | H5 | 119.1° | 120.0° |
| C22 | C23 | H23A | 108.8° | 109.5° |
| C22 | C23 | H23B | 108.7° | 109.5° |
| C23 | C22 | H22B | 109.1° | 109.4° |
| C23 | C22 | H22A | 109.1° | 109.5° |
| O24 | C4 | N5 | 122.4° | 120.0° |
| O24 | C4 | C3 | 121.0° | 120.0° |
| N5 | C4 | C3 | 116.6° | 120.0° |
| C4 | N5 | H5 | 119.2° | 120.0° |
| C4 | C3 | C25 | 117.1° | 120.1° |
| C4 | C3 | C2 | 121.9° | 120.1° |
| C3 | C25 | C26 | 120.0° | 120.0° |
| C25 | C3 | C2 | 121.0° | 119.8° |
| C3 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.0° | 120.2° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | H26 | 120.0° | 119.9° |
| C3 | C2 | C1 | 122.2° | 120.2° |
| C3 | C2 | C28 | 117.5° | 119.8° |
| C26 | C27 | C28 | 119.9° | 120.2° |
| C26 | C27 | H27 | 120.0° | 119.9° |
| C27 | C26 | H26 | 120.0° | 119.9° |
| C1 | C2 | C28 | 120.3° | 120.1° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C28 | C27 | 121.5° | 120.0° |
| C2 | C28 | O29 | 117.4° | 120.0° |
| C27 | C28 | O29 | 121.1° | 120.0° |
| C28 | C27 | H27 | 120.1° | 119.9° |
| C28 | O29 | H29 | 109.5° | 114.0° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H22B | C22 | H22A | 109.5° | 109.5° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N18 | H19 | 180.0° | 180.0° |
| C19 | C20 | C12 | H20 | 180.0° | 180.0° |
| C20 | C19 | N18 | C17 | 177.4° | 180.0° |
| C20 | C19 | N18 | C14 | 0.0° | 0.3° |
| C19 | C20 | C12 | C11 | 173.2° | 180.0° |
| C19 | C20 | C12 | N13 | 0.9° | 0.2° |
| N18 | C19 | C20 | C12 | 0.4° | 0.0° |
| C19 | N18 | C17 | C14 | 177.6° | 179.8° |
| C19 | N18 | C17 | C16 | 177.7° | 179.6° |
| C19 | N18 | C14 | N13 | 0.0° | 0.3° |
| C19 | N18 | C14 | N15 | 178.0° | 179.7° |
| C19 | N18 | C17 | H17 | 2.4° | 0.2° |
| N18 | C19 | C20 | H20 | 179.6° | 180.0° |
| C20 | C12 | C11 | O21 | 7.7° | 0.2° |
| C20 | C12 | C11 | N13 | 174.3° | 179.8° |
| C20 | C12 | C11 | N10 | 172.5° | 179.7° |
| C20 | C12 | N13 | C14 | 0.9° | 0.2° |
| C12 | C20 | C19 | H19 | 179.6° | 180.0° |
| O21 | C11 | C12 | N10 | 179.8° | 179.9° |
| O21 | C11 | C12 | N13 | 178.0° | 180.0° |
| O21 | C11 | N10 | C9 | 8.9° | 0.0° |
| O21 | C11 | N10 | H10 | 171.1° | 180.0° |
| N18 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | N18 | C14 | N13 | 178.0° | 179.9° |
| C17 | N18 | C14 | N15 | 0.1° | 0.1° |
| N18 | C17 | C16 | N15 | 0.0° | 0.2° |
| C17 | N18 | C19 | H19 | 2.6° | 0.0° |
| N18 | C17 | C16 | H16 | 180.0° | 179.9° |
| C14 | N18 | C17 | C16 | 0.0° | 0.2° |
| N18 | C14 | N13 | C12 | 0.5° | 0.0° |
| N18 | C14 | N13 | N15 | 177.7° | 179.9° |
| N18 | C14 | N15 | C16 | 0.1° | 0.0° |
| C14 | N18 | C17 | H17 | 180.0° | 180.0° |
| C14 | N18 | C19 | H19 | 180.0° | 179.8° |
| C17 | C16 | N15 | C14 | 0.0° | 0.1° |
| C17 | C16 | N15 | H16 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 173.2° | 179.9° |
| C12 | C11 | N10 | C9 | 171.3° | 179.9° |
| C11 | C12 | C20 | H20 | 6.8° | 0.1° |
| C12 | C11 | N10 | H10 | 8.7° | 0.0° |
| N13 | C12 | C11 | N10 | 1.8° | 0.1° |
| C12 | N13 | C14 | N15 | 177.2° | 179.9° |
| N13 | C12 | C20 | H20 | 179.1° | 179.8° |
| C11 | N10 | C9 | H10 | 180.0° | 180.0° |
| C11 | N10 | C9 | C8 | 65.2° | 85.0° |
| C11 | N10 | C9 | C22 | 170.0° | 155.0° |
| C11 | N10 | C9 | H9 | 52.7° | 35.0° |
| N13 | C14 | N15 | C16 | 177.9° | 179.9° |
| C14 | N15 | C16 | H16 | 180.0° | 180.0° |
| N15 | C16 | C17 | H17 | 180.0° | 179.9° |
| N10 | C9 | C8 | C7 | 175.2° | 60.0° |
| N10 | C9 | C8 | C22 | 125.7° | 120.0° |
| N10 | C9 | C8 | H9 | 118.2° | 120.0° |
| N10 | C9 | C22 | H9 | 117.7° | 120.0° |
| N10 | C9 | C22 | C23 | 175.3° | 60.0° |
| N10 | C9 | C22 | H22B | 55.0° | 180.0° |
| N10 | C9 | C22 | H22A | 64.5° | 60.0° |
| N10 | C9 | C8 | H8A | 55.0° | 60.0° |
| N10 | C9 | C8 | H8B | 64.6° | 180.0° |
| C7 | C8 | C9 | H8A | 120.2° | 120.0° |
| C7 | C8 | C9 | H8B | 120.2° | 120.0° |
| C8 | C7 | C6 | H7B | 120.4° | 120.0° |
| C8 | C7 | C6 | H7A | 120.4° | 120.0° |
| C7 | C8 | C9 | C22 | 59.1° | 60.0° |
| C8 | C7 | C6 | C23 | 51.4° | 60.0° |
| C8 | C7 | C6 | N5 | 74.1° | 180.0° |
| C8 | C7 | C6 | H6 | 168.4° | 60.0° |
| C7 | C8 | C9 | H9 | 57.0° | 180.0° |
| C8 | C7 | H7B | H7A | 118.8° | 120.0° |
| C7 | C8 | H8A | H8B | 119.5° | 120.0° |
| C9 | C8 | C7 | C6 | 55.8° | 60.0° |
| C8 | C9 | C22 | H9 | 116.1° | 119.9° |
| C8 | C9 | C22 | C23 | 58.5° | 60.0° |
| C8 | C9 | C22 | H22B | 178.8° | 60.0° |
| C8 | C9 | C22 | H22A | 61.7° | 180.0° |
| C9 | C8 | C7 | H7B | 176.3° | 180.0° |
| C9 | C8 | C7 | H7A | 64.5° | 60.0° |
| C9 | C8 | H8A | H8B | 119.5° | 120.0° |
| C8 | C9 | N10 | H10 | 114.8° | 95.0° |
| C7 | C6 | C23 | N5 | 125.0° | 120.1° |
| C7 | C6 | C23 | H6 | 117.0° | 120.0° |
| C7 | C6 | N5 | H6 | 117.1° | 120.0° |
| C7 | C6 | C23 | C22 | 50.7° | 59.9° |
| C7 | C6 | N5 | C4 | 80.1° | 85.0° |
| C7 | C6 | C23 | H23A | 171.2° | 60.1° |
| C7 | C6 | C23 | H23B | 69.7° | 180.0° |
| C6 | C7 | H7B | H7A | 118.8° | 120.0° |
| C6 | C7 | C8 | H8A | 176.0° | 180.0° |
| C6 | C7 | C8 | H8B | 64.3° | 60.0° |
| C7 | C6 | N5 | H5 | 99.9° | 94.9° |
| C9 | C22 | C23 | C6 | 54.6° | 60.0° |
| C9 | C22 | C23 | H22B | 120.3° | 120.0° |
| C9 | C22 | C23 | H22A | 120.2° | 120.0° |
| C9 | C22 | C23 | H23A | 175.0° | 60.0° |
| C9 | C22 | C23 | H23B | 65.8° | 180.0° |
| C9 | C22 | H22B | H22A | 119.3° | 120.0° |
| C22 | C9 | C8 | H8A | 179.3° | 180.0° |
| C22 | C9 | C8 | H8B | 61.1° | 60.0° |
| C22 | C9 | N10 | H10 | 10.0° | 25.0° |
| C23 | C6 | N5 | H6 | 117.5° | 120.0° |
| C6 | C23 | C22 | H23A | 120.4° | 120.0° |
| C6 | C23 | C22 | H23B | 120.4° | 120.0° |
| C23 | C6 | N5 | C4 | 154.5° | 155.0° |
| C6 | C23 | H23A | H23B | 118.7° | 119.9° |
| C6 | C23 | C22 | H22B | 174.8° | 60.0° |
| C6 | C23 | C22 | H22A | 65.6° | 180.0° |
| C23 | C6 | C7 | H7B | 171.8° | 180.0° |
| C23 | C6 | C7 | H7A | 69.0° | 60.0° |
| C23 | C6 | N5 | H5 | 25.5° | 25.1° |
| N5 | C6 | C23 | C22 | 74.3° | 180.0° |
| C6 | N5 | C4 | O24 | 1.7° | 0.1° |
| C6 | N5 | C4 | H5 | 180.0° | 179.9° |
| C6 | N5 | C4 | C3 | 178.2° | 180.0° |
| N5 | C6 | C23 | H23A | 46.2° | 60.0° |
| N5 | C6 | C23 | H23B | 165.3° | 59.9° |
| N5 | C6 | C7 | H7B | 46.3° | 60.0° |
| N5 | C6 | C7 | H7A | 165.5° | 60.0° |
| C22 | C23 | C6 | H6 | 167.7° | 60.0° |
| C23 | C22 | C9 | H9 | 57.6° | 180.0° |
| C22 | C23 | H23A | H23B | 118.7° | 120.1° |
| C23 | C22 | H22B | H22A | 119.3° | 120.0° |
| O24 | C4 | N5 | C3 | 179.9° | 180.0° |
| O24 | C4 | C3 | C25 | 126.2° | 173.8° |
| O24 | C4 | C3 | C2 | 52.9° | 6.0° |
| O24 | C4 | N5 | H5 | 178.3° | 179.9° |
| N5 | C4 | C3 | C25 | 53.7° | 6.2° |
| N5 | C4 | C3 | C2 | 127.2° | 174.0° |
| C4 | N5 | C6 | H6 | 37.0° | 35.0° |
| C4 | C3 | C25 | C2 | 179.1° | 179.7° |
| C4 | C3 | C25 | C26 | 179.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.3° | 0.2° |
| C4 | C3 | C2 | C28 | 178.9° | 179.7° |
| C4 | C3 | C25 | H25 | 1.0° | 0.3° |
| C3 | C4 | N5 | H5 | 1.8° | 0.1° |
| C3 | C25 | C26 | H25 | 180.0° | 180.0° |
| C3 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C3 | C2 | C1 | 179.7° | 180.0° |
| C25 | C3 | C2 | C28 | 0.1° | 0.1° |
| C3 | C25 | C26 | H26 | 179.9° | 180.0° |
| C26 | C25 | C3 | C2 | 0.1° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C3 | C2 | C1 | C28 | 179.9° | 179.9° |
| C3 | C2 | C28 | C27 | 0.2° | 0.1° |
| C3 | C2 | C28 | O29 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1A | 89.9° | 83.4° |
| C3 | C2 | C1 | H1B | 150.1° | 156.6° |
| C3 | C2 | C1 | H1C | 30.1° | 36.6° |
| C2 | C3 | C25 | H25 | 179.9° | 180.0° |
| C26 | C27 | C28 | C2 | 0.1° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | O29 | 179.3° | 180.0° |
| C27 | C26 | C25 | H25 | 179.9° | 180.0° |
| C1 | C2 | C28 | C27 | 179.7° | 180.0° |
| C1 | C2 | C28 | O29 | 0.8° | 0.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.1° |
| C2 | C28 | C27 | O29 | 179.5° | 179.9° |
| C28 | C2 | C1 | H1A | 89.9° | 96.5° |
| C28 | C2 | C1 | H1B | 30.0° | 23.5° |
| C28 | C2 | C1 | H1C | 150.1° | 143.5° |
| C2 | C28 | C27 | H27 | 179.8° | 180.0° |
| C2 | C28 | O29 | H29 | 180.0° | 90.0° |
| C28 | C27 | C26 | H26 | 179.9° | 180.0° |
| C27 | C28 | O29 | H29 | 0.5° | 90.0° |
| O29 | C28 | C27 | H27 | 0.7° | 0.0° |
| H6 | C6 | C23 | H23A | 71.9° | 180.0° |
| H6 | C6 | C23 | H23B | 47.3° | 60.0° |
| H6 | C6 | C7 | H7B | 71.3° | 60.0° |
| H6 | C6 | C7 | H7A | 47.9° | NaN° |
| H6 | C6 | N5 | H5 | 143.1° | 145.1° |
| H9 | C9 | C22 | H22B | 62.7° | 60.0° |
| H9 | C9 | C22 | H22A | 177.8° | 60.0° |
| H9 | C9 | C8 | H8A | 63.2° | 60.0° |
| H9 | C9 | C8 | H8B | 177.1° | 60.0° |
| H9 | C9 | N10 | H10 | 127.3° | 145.0° |
| H17 | C17 | C16 | H16 | 0.0° | 0.1° |
| H23A | C23 | C22 | H22B | 64.7° | 180.0° |
| H23A | C23 | C22 | H22A | 54.8° | 60.0° |
| H23B | C23 | C22 | H22B | 54.4° | 60.0° |
| H23B | C23 | C22 | H22A | 173.9° | 60.0° |
| H19 | C19 | C20 | H20 | 0.4° | 0.0° |
| H1A | C1 | H1B | H1C | 120.0° | 119.9° |
| H27 | C27 | C26 | H26 | 0.1° | 0.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| H7B | C7 | C8 | H8A | 63.6° | 60.0° |
| H7B | C7 | C8 | H8B | 56.1° | 60.0° |
| H7A | C7 | C8 | H8A | 55.6° | 60.0° |
| H7A | C7 | C8 | H8B | 175.3° | 180.0° |
