ILS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | N5 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| N3 | C7 | doub | 1.30Å | 1.38Å | Aromatic |
| N5 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| N5 | C9 | sing | 1.46Å | 1.47Å | |
| C6 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| C12 | N13 | sing | 1.47Å | 1.43Å | |
| N14 | C15 | sing | 1.36Å | 1.31Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.35Å | Aromatic |
| N14 | N18 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | N18 | doub | 1.31Å | 1.34Å | Aromatic |
| N14 | C19 | sing | 1.46Å | 1.45Å | |
| N13 | C20 | sing | 1.35Å | 1.39Å | |
| C15 | C20 | sing | 1.47Å | 1.50Å | |
| C16 | C21 | sing | 1.48Å | 1.51Å | |
| C20 | O22 | doub | 1.22Å | 1.21Å | |
| C21 | N23 | sing | 1.35Å | 1.44Å | |
| C21 | O24 | doub | 1.22Å | 1.23Å | |
| N23 | C25 | sing | 1.48Å | 1.48Å | |
| C25 | C26 | sing | 1.54Å | 1.50Å | |
| N23 | C27 | sing | 1.48Å | 1.50Å | |
| C26 | C27 | sing | 1.54Å | 1.49Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H42 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| N13 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 107.0° | 107.0° |
| C2 | C1 | C4 | 124.3° | 119.5° |
| C1 | C2 | N5 | 109.0° | 106.0° |
| C1 | C2 | C6 | 118.4° | 119.9° |
| N3 | C1 | C4 | 128.7° | 133.6° |
| C1 | N3 | C7 | 108.0° | 109.6° |
| C1 | C4 | C8 | 117.6° | 119.9° |
| C1 | C4 | H28 | 121.2° | 120.1° |
| N5 | C2 | C6 | 132.6° | 134.1° |
| C2 | N5 | C7 | 105.9° | 107.3° |
| C2 | N5 | C9 | 130.5° | 126.4° |
| C2 | C6 | C10 | 117.0° | 119.7° |
| C2 | C6 | H29 | 121.5° | 120.1° |
| N3 | C7 | N5 | 110.1° | 110.1° |
| N3 | C7 | C11 | 125.4° | 124.9° |
| C7 | N5 | C9 | 123.5° | 126.3° |
| N5 | C7 | C11 | 124.4° | 124.9° |
| C4 | C8 | C10 | 118.0° | 120.6° |
| C8 | C4 | H28 | 121.2° | 120.0° |
| C4 | C8 | H30 | 121.0° | 119.7° |
| N5 | C9 | H33 | 109.5° | 109.4° |
| N5 | C9 | H32 | 109.4° | 109.5° |
| N5 | C9 | H31 | 109.5° | 109.5° |
| C6 | C10 | C8 | 124.7° | 120.5° |
| C6 | C10 | H34 | 117.6° | 119.8° |
| C10 | C6 | H29 | 121.5° | 120.1° |
| C8 | C10 | H34 | 117.7° | 119.7° |
| C10 | C8 | H30 | 121.0° | 119.7° |
| C7 | C11 | C12 | 111.2° | 109.4° |
| C7 | C11 | H36 | 109.0° | 109.5° |
| C7 | C11 | H35 | 109.0° | 109.5° |
| C11 | C12 | N13 | 107.9° | 109.4° |
| C12 | C11 | H36 | 109.0° | 109.5° |
| C12 | C11 | H35 | 109.0° | 109.4° |
| C11 | C12 | H37 | 109.9° | 109.5° |
| C11 | C12 | H38 | 109.8° | 109.5° |
| C12 | N13 | C20 | 116.8° | 120.0° |
| N13 | C12 | H37 | 109.9° | 109.5° |
| N13 | C12 | H38 | 109.9° | 109.4° |
| C12 | N13 | H39 | 121.6° | 120.0° |
| N14 | C15 | C16 | 107.9° | 107.0° |
| C15 | N14 | N18 | 109.4° | 108.2° |
| C15 | N14 | C19 | 127.2° | 125.9° |
| N14 | C15 | C20 | 122.8° | 126.6° |
| C15 | C16 | C17 | 107.9° | 107.2° |
| C16 | C15 | C20 | 129.2° | 126.5° |
| C15 | C16 | C21 | 129.2° | 126.4° |
| C16 | C17 | N18 | 107.9° | 108.5° |
| C17 | C16 | C21 | 122.9° | 126.4° |
| C16 | C17 | H40 | 126.1° | 125.8° |
| N14 | N18 | C17 | 106.9° | 109.2° |
| N18 | N14 | C19 | 123.4° | 125.9° |
| N18 | C17 | H40 | 126.1° | 125.8° |
| N14 | C19 | H42 | 109.5° | 109.5° |
| N14 | C19 | H41 | 109.4° | 109.4° |
| N14 | C19 | H43 | 109.5° | 109.5° |
| N13 | C20 | C15 | 122.2° | 120.0° |
| N13 | C20 | O22 | 116.2° | 120.0° |
| C20 | N13 | H39 | 121.6° | 120.0° |
| C15 | C20 | O22 | 121.5° | 120.1° |
| C16 | C21 | N23 | 119.6° | 120.0° |
| C16 | C21 | O24 | 118.5° | 120.0° |
| N23 | C21 | O24 | 121.8° | 120.0° |
| C21 | N23 | C25 | 136.9° | 134.5° |
| C21 | N23 | C27 | 134.8° | 134.5° |
| N23 | C25 | C26 | 87.9° | 86.1° |
| C25 | N23 | C27 | 87.8° | 91.0° |
| N23 | C25 | H44 | 114.6° | 113.7° |
| N23 | C25 | H45 | 114.5° | 113.8° |
| C25 | C26 | C27 | 87.3° | 86.3° |
| C26 | C25 | H44 | 114.6° | 113.8° |
| C26 | C25 | H45 | 114.6° | 113.8° |
| C25 | C26 | H46 | 114.7° | 113.7° |
| C25 | C26 | H47 | 114.7° | 113.7° |
| N23 | C27 | C26 | 87.9° | 86.1° |
| N23 | C27 | H49 | 114.6° | 113.8° |
| N23 | C27 | H48 | 114.6° | 113.9° |
| C27 | C26 | H46 | 114.7° | 113.8° |
| C27 | C26 | H47 | 114.7° | 113.8° |
| C26 | C27 | H49 | 114.6° | 113.7° |
| C26 | C27 | H48 | 114.5° | 113.8° |
| H36 | C11 | H35 | 109.5° | 109.5° |
| H42 | C19 | H41 | 109.5° | 109.5° |
| H42 | C19 | H43 | 109.4° | 109.5° |
| H41 | C19 | H43 | 109.5° | 109.5° |
| H44 | C25 | H45 | 109.4° | 113.0° |
| H46 | C26 | H47 | 109.5° | 113.0° |
| H49 | C27 | H48 | 109.5° | 113.0° |
| H33 | C9 | H32 | 109.5° | 109.5° |
| H33 | C9 | H31 | 109.5° | 109.5° |
| H32 | C9 | H31 | 109.5° | 109.4° |
| H37 | C12 | H38 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 179.9° | 180.0° |
| C1 | C2 | N5 | C6 | 178.1° | 179.7° |
| C2 | C1 | N3 | C7 | 0.6° | 0.0° |
| C1 | C2 | N5 | C7 | 0.9° | 0.1° |
| C2 | C1 | C4 | C8 | 0.6° | 0.2° |
| C1 | C2 | N5 | C9 | 177.9° | 180.0° |
| C1 | C2 | C6 | C10 | 0.9° | 0.0° |
| C2 | C1 | C4 | H28 | 179.4° | 179.9° |
| C1 | C2 | C6 | H29 | 179.1° | 180.0° |
| N3 | C1 | C2 | N5 | 0.9° | 0.1° |
| N3 | C1 | C2 | C6 | 179.3° | 179.7° |
| C1 | N3 | C7 | N5 | 0.0° | 0.0° |
| N3 | C1 | C4 | C8 | 179.5° | 179.7° |
| C1 | N3 | C7 | C11 | 178.6° | 179.9° |
| N3 | C1 | C4 | H28 | 0.5° | 0.0° |
| C4 | C1 | C2 | N5 | 179.1° | 180.0° |
| C4 | C1 | C2 | C6 | 0.7° | 0.2° |
| C4 | C1 | N3 | C7 | 179.5° | 180.0° |
| C1 | C4 | C8 | H28 | 180.0° | 179.7° |
| C1 | C4 | C8 | C10 | 0.7° | 0.0° |
| C1 | C4 | C8 | H30 | 179.4° | 180.0° |
| C2 | N5 | C7 | N3 | 0.5° | 0.1° |
| C2 | N5 | C7 | C9 | 177.3° | 179.9° |
| N5 | C2 | C6 | C10 | 178.8° | 179.7° |
| C2 | N5 | C7 | C11 | 178.1° | 180.0° |
| N5 | C2 | C6 | H29 | 1.1° | 0.3° |
| C2 | N5 | C9 | H33 | 180.0° | 90.0° |
| C2 | N5 | C9 | H32 | 60.0° | 149.9° |
| C2 | N5 | C9 | H31 | 60.0° | 29.9° |
| C6 | C2 | N5 | C7 | 179.0° | 179.7° |
| C6 | C2 | N5 | C9 | 4.0° | 0.2° |
| C2 | C6 | C10 | H29 | 180.0° | 180.0° |
| C2 | C6 | C10 | C8 | 1.0° | 0.3° |
| C2 | C6 | C10 | H34 | 179.0° | 180.0° |
| N3 | C7 | N5 | C11 | 178.6° | 179.9° |
| N3 | C7 | N5 | C9 | 177.8° | 180.0° |
| N3 | C7 | C11 | C12 | 35.8° | 90.0° |
| N3 | C7 | C11 | H36 | 84.4° | 149.9° |
| N3 | C7 | C11 | H35 | 156.1° | 29.9° |
| N5 | C7 | C11 | C12 | 142.6° | 90.1° |
| N5 | C7 | C11 | H36 | 97.2° | 30.0° |
| N5 | C7 | C11 | H35 | 22.3° | 150.0° |
| C7 | N5 | C9 | H33 | 3.4° | 90.1° |
| C7 | N5 | C9 | H32 | 123.5° | 30.0° |
| C7 | N5 | C9 | H31 | 116.6° | 150.0° |
| C4 | C8 | C10 | C6 | 0.9° | 0.3° |
| C4 | C8 | C10 | H30 | 180.0° | 180.0° |
| C4 | C8 | C10 | H34 | 179.1° | 180.0° |
| C9 | N5 | C7 | C11 | 0.8° | 0.1° |
| N5 | C9 | H33 | H32 | 120.0° | 120.1° |
| N5 | C9 | H33 | H31 | 120.0° | 120.0° |
| N5 | C9 | H32 | H31 | 120.0° | 120.0° |
| C6 | C10 | C8 | H34 | 180.0° | 179.7° |
| C6 | C10 | C8 | H30 | 179.1° | 179.7° |
| C10 | C8 | C4 | H28 | 179.3° | 179.7° |
| C8 | C10 | C6 | H29 | 178.9° | 179.7° |
| C7 | C11 | C12 | H36 | 120.3° | 120.0° |
| C7 | C11 | C12 | H35 | 120.2° | 119.9° |
| C7 | C11 | C12 | N13 | 162.5° | 180.0° |
| C7 | C11 | H36 | H35 | 119.2° | 120.0° |
| C7 | C11 | C12 | H37 | 42.8° | 60.0° |
| C7 | C11 | C12 | H38 | 77.7° | 60.1° |
| C11 | C12 | N13 | H37 | 119.8° | 120.0° |
| C11 | C12 | N13 | H38 | 119.8° | 120.0° |
| C11 | C12 | N13 | C20 | 122.2° | 180.0° |
| C12 | C11 | H36 | H35 | 119.2° | 120.0° |
| C11 | C12 | H37 | H38 | 120.7° | 120.1° |
| C11 | C12 | N13 | H39 | 57.8° | 0.1° |
| C12 | N13 | C20 | H39 | 180.0° | 179.9° |
| C12 | N13 | C20 | C15 | 175.7° | 174.7° |
| C12 | N13 | C20 | O22 | 0.8° | 5.4° |
| N13 | C12 | C11 | H36 | 77.2° | 59.9° |
| N13 | C12 | C11 | H35 | 42.3° | 60.1° |
| N13 | C12 | H37 | H38 | 120.7° | 119.9° |
| N14 | C15 | C16 | C20 | 176.5° | 179.8° |
| N14 | C15 | C16 | C17 | 0.8° | 0.2° |
| C15 | N14 | N18 | C19 | 178.4° | 179.7° |
| C15 | N14 | N18 | C17 | 1.8° | 0.3° |
| N14 | C15 | C20 | N13 | 160.6° | 86.8° |
| N14 | C15 | C16 | C21 | 177.3° | 179.8° |
| N14 | C15 | C20 | O22 | 23.2° | 93.1° |
| C15 | N14 | C19 | H42 | 178.1° | 94.8° |
| C15 | N14 | C19 | H41 | 58.1° | 145.3° |
| C15 | N14 | C19 | H43 | 61.9° | 25.3° |
| C15 | C16 | C17 | C21 | 178.2° | 180.0° |
| C16 | C15 | N14 | N18 | 0.6° | 0.3° |
| C15 | C16 | C17 | N18 | 2.0° | 0.0° |
| C16 | C15 | N14 | C19 | 177.8° | 180.0° |
| C16 | C15 | C20 | N13 | 23.4° | 92.9° |
| C16 | C15 | C20 | O22 | 152.9° | 87.2° |
| C15 | C16 | C21 | N23 | 152.6° | 180.0° |
| C15 | C16 | C21 | O24 | 30.2° | 0.0° |
| C15 | C16 | C17 | H40 | 178.0° | 180.0° |
| C16 | C17 | N18 | N14 | 2.3° | 0.2° |
| C16 | C17 | N18 | H40 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 175.6° | 180.0° |
| C17 | C16 | C21 | N23 | 29.6° | 0.0° |
| C17 | C16 | C21 | O24 | 147.7° | 180.0° |
| N18 | N14 | C15 | C20 | 177.4° | 179.9° |
| N14 | N18 | C17 | H40 | 177.7° | 179.8° |
| N18 | N14 | C19 | H42 | 0.0° | 85.6° |
| N18 | N14 | C19 | H41 | 120.0° | 34.4° |
| N18 | N14 | C19 | H43 | 120.0° | 154.4° |
| C17 | N18 | N14 | C19 | 176.6° | 180.0° |
| N18 | C17 | C16 | C21 | 176.3° | 180.0° |
| C19 | N14 | C15 | C20 | 1.0° | 0.2° |
| N14 | C19 | H42 | H41 | 120.0° | 120.0° |
| N14 | C19 | H42 | H43 | 120.0° | 120.1° |
| N14 | C19 | H41 | H43 | 120.0° | 120.0° |
| N13 | C20 | C15 | O22 | 176.3° | 179.9° |
| C20 | N13 | C12 | H37 | 118.0° | 59.9° |
| C20 | N13 | C12 | H38 | 2.4° | 60.1° |
| C20 | C15 | C16 | C21 | 6.3° | 0.0° |
| C15 | C20 | N13 | H39 | 4.4° | 5.2° |
| C16 | C21 | N23 | O24 | 177.2° | 180.0° |
| C16 | C21 | N23 | C25 | 178.1° | 180.0° |
| C16 | C21 | N23 | C27 | 8.7° | 0.0° |
| C21 | C16 | C17 | H40 | 3.7° | 0.0° |
| O22 | C20 | N13 | H39 | 179.2° | 174.7° |
| C21 | N23 | C25 | C27 | 172.4° | 180.0° |
| C21 | N23 | C25 | C26 | 150.0° | 155.4° |
| C21 | N23 | C27 | C26 | 150.1° | 155.4° |
| C21 | N23 | C25 | H44 | 93.8° | 41.0° |
| C21 | N23 | C25 | H45 | 33.9° | 90.3° |
| C21 | N23 | C27 | H49 | 33.9° | 90.4° |
| C21 | N23 | C27 | H48 | 93.8° | 41.1° |
| O24 | C21 | N23 | C25 | 4.8° | 0.0° |
| O24 | C21 | N23 | C27 | 174.1° | 180.0° |
| N23 | C25 | C26 | H44 | 116.2° | 114.3° |
| N23 | C25 | C26 | H45 | 116.1° | 114.4° |
| C25 | N23 | C27 | C26 | 22.6° | 24.6° |
| N23 | C25 | H44 | H45 | 130.2° | 131.7° |
| N23 | C25 | C26 | H46 | 138.5° | 138.0° |
| N23 | C25 | C26 | H47 | 93.5° | 90.8° |
| C25 | N23 | C27 | H49 | 138.8° | 89.6° |
| C25 | N23 | C27 | H48 | 93.5° | 138.9° |
| C25 | C26 | C27 | H46 | 116.0° | 114.3° |
| C25 | C26 | C27 | H47 | 116.0° | 114.3° |
| C26 | C25 | H44 | H45 | 130.2° | 131.8° |
| C25 | C26 | H46 | H47 | 130.6° | 131.6° |
| C25 | C26 | C27 | H49 | 138.5° | 90.7° |
| C25 | C26 | C27 | H48 | 93.8° | 138.0° |
| N23 | C27 | C26 | H49 | 116.2° | 114.3° |
| N23 | C27 | C26 | H48 | 116.1° | 114.4° |
| C27 | N23 | C25 | H44 | 93.8° | 139.0° |
| C27 | N23 | C25 | H45 | 138.5° | 89.7° |
| N23 | C27 | C26 | H46 | 138.3° | 137.9° |
| N23 | C27 | C26 | H47 | 93.7° | 90.7° |
| N23 | C27 | H49 | H48 | 130.2° | 131.9° |
| C27 | C26 | C25 | H44 | 93.6° | 137.9° |
| C27 | C26 | C25 | H45 | 138.7° | 90.8° |
| C27 | C26 | H46 | H47 | 130.6° | 131.7° |
| C26 | C27 | H49 | H48 | 130.2° | 131.6° |
| H34 | C10 | C6 | H29 | 1.0° | 0.0° |
| H34 | C10 | C8 | H30 | 0.9° | 0.0° |
| H36 | C11 | C12 | H37 | 163.0° | 180.0° |
| H36 | C11 | C12 | H38 | 42.6° | 60.0° |
| H35 | C11 | C12 | H37 | 77.5° | 59.9° |
| H35 | C11 | C12 | H38 | 162.1° | 180.0° |
| H42 | C19 | H41 | H43 | 120.0° | 120.0° |
| H44 | C25 | C26 | H46 | 22.4° | 107.8° |
| H44 | C25 | C26 | H47 | 150.3° | 23.5° |
| H45 | C25 | C26 | H46 | 105.3° | 23.6° |
| H45 | C25 | C26 | H47 | 22.7° | 154.9° |
| H46 | C26 | C27 | H49 | 105.5° | 23.6° |
| H46 | C26 | C27 | H48 | 22.2° | 107.7° |
| H47 | C26 | C27 | H49 | 22.4° | 155.0° |
| H47 | C26 | C27 | H48 | 150.1° | 23.7° |
| H28 | C4 | C8 | H30 | 0.6° | 0.3° |
| H33 | C9 | H32 | H31 | 120.0° | 120.0° |
| H37 | C12 | N13 | H39 | 62.0° | 120.0° |
| H38 | C12 | N13 | H39 | 177.5° | 120.1° |
