ML8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C9 | sing | 1.41Å | 1.46Å | |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N7 | sing | 1.37Å | 1.44Å | |
| C4 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.36Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C14 | sing | 1.48Å | 1.54Å | |
| C10 | C11 | sing | 1.47Å | 1.55Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | C8 | sing | 1.55Å | 1.55Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.54Å | 1.52Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C8 | C18 | sing | 1.55Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | C6 | sing | 1.51Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C26 | C22 | sing | 1.51Å | 1.48Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| N5 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| N5 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N7 | C11 | sing | 1.35Å | 1.43Å | |
| N7 | C8 | sing | 1.46Å | 1.52Å | |
| N20 | C4 | sing | 1.38Å | 1.42Å | |
| N20 | C19 | sing | 1.47Å | 1.46Å | |
| O27 | C26 | sing | 1.43Å | 1.42Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C19 | H231 | sing | 1.09Å | 1.10Å | |
| N20 | H241 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H24 | C24 | C25 | 119.7° | 119.9° |
| H24 | C24 | C23 | 119.7° | 120.0° |
| C24 | C25 | H25 | 119.2° | 120.1° |
| C25 | C24 | C23 | 120.5° | 120.1° |
| C24 | C25 | C14 | 121.6° | 119.8° |
| H25 | C25 | C14 | 119.2° | 120.1° |
| C24 | C23 | H23 | 120.1° | 119.9° |
| C24 | C23 | C22 | 119.9° | 120.3° |
| H23 | C23 | C22 | 120.0° | 119.9° |
| C22 | C21 | C14 | 122.2° | 119.9° |
| C22 | C21 | H21 | 118.9° | 120.1° |
| C21 | C22 | C23 | 119.7° | 120.1° |
| C21 | C22 | C26 | 120.0° | 119.9° |
| C14 | C21 | H21 | 118.9° | 120.0° |
| C21 | C14 | C25 | 116.0° | 119.7° |
| C21 | C14 | C10 | 122.1° | 120.1° |
| C25 | C14 | C10 | 121.9° | 120.1° |
| C9 | C1 | C2 | 120.1° | 120.2° |
| C9 | C1 | C6 | 124.1° | 121.2° |
| C1 | C9 | C10 | 124.1° | 119.0° |
| C1 | C9 | H9 | 118.0° | 120.4° |
| C2 | C1 | C6 | 115.8° | 118.6° |
| C1 | C2 | N7 | 119.1° | 120.4° |
| C1 | C2 | N3 | 121.7° | 118.7° |
| C23 | C22 | C26 | 120.3° | 119.9° |
| C1 | C6 | C13 | 122.6° | 120.7° |
| C1 | C6 | N5 | 122.6° | 118.6° |
| N7 | C2 | N3 | 119.2° | 120.9° |
| C2 | N7 | C11 | 121.8° | 120.7° |
| C2 | N7 | C8 | 116.2° | 119.7° |
| N3 | C4 | N5 | 121.6° | 122.4° |
| C4 | N3 | C2 | 119.9° | 120.5° |
| N3 | C4 | N20 | 121.0° | 118.8° |
| C10 | C9 | H9 | 118.0° | 120.6° |
| C9 | C10 | C14 | 119.1° | 120.3° |
| C9 | C10 | C11 | 116.8° | 119.4° |
| C14 | C10 | C11 | 124.0° | 120.3° |
| C10 | C11 | O12 | 119.9° | 119.8° |
| C10 | C11 | N7 | 118.0° | 120.3° |
| O12 | C11 | N7 | 122.1° | 119.8° |
| C17 | C16 | H16 | 111.1° | 110.0° |
| C17 | C16 | H16A | 111.1° | 110.0° |
| C16 | C17 | H17 | 111.4° | 110.0° |
| C16 | C17 | H17A | 111.4° | 110.0° |
| C17 | C16 | C15 | 104.7° | 106.6° |
| C16 | C17 | C18 | 103.7° | 106.6° |
| H16 | C16 | H16A | 107.8° | 110.1° |
| H16 | C16 | C15 | 111.1° | 110.0° |
| H16A | C16 | C15 | 111.1° | 110.0° |
| H17 | C17 | H17A | 107.4° | 110.0° |
| H17 | C17 | C18 | 111.5° | 110.0° |
| H17A | C17 | C18 | 111.5° | 110.1° |
| C16 | C15 | C8 | 105.8° | 104.2° |
| C16 | C15 | H15 | 110.7° | 110.5° |
| C16 | C15 | H15A | 110.7° | 110.5° |
| C8 | C15 | H15 | 110.7° | 110.5° |
| C8 | C15 | H15A | 110.7° | 110.5° |
| C15 | C8 | C18 | 106.2° | 102.8° |
| C15 | C8 | H8 | 110.0° | 110.8° |
| C15 | C8 | N7 | 113.2° | 110.8° |
| H15 | C15 | H15A | 108.2° | 110.5° |
| C17 | C18 | H18 | 111.4° | 110.4° |
| C17 | C18 | H18A | 111.4° | 110.5° |
| C17 | C18 | C8 | 103.9° | 104.2° |
| H18 | C18 | H18A | 107.5° | 110.4° |
| H18 | C18 | C8 | 111.4° | 110.5° |
| H18A | C18 | C8 | 111.4° | 110.6° |
| C18 | C8 | H8 | 111.6° | 110.7° |
| C18 | C8 | N7 | 111.7° | 110.7° |
| H8 | C8 | N7 | 104.3° | 110.8° |
| C6 | C13 | H13 | 109.5° | 109.4° |
| C6 | C13 | H13A | 109.4° | 109.5° |
| C6 | C13 | H13B | 109.5° | 109.4° |
| C13 | C6 | N5 | 114.8° | 120.7° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.4° |
| H19 | C19 | N20 | 109.5° | 109.5° |
| H19 | C19 | H231 | 109.5° | 109.5° |
| H19A | C19 | N20 | 109.5° | 109.4° |
| H19A | C19 | H231 | 109.4° | 109.5° |
| C22 | C26 | H26 | 109.8° | 109.5° |
| C22 | C26 | H26A | 109.8° | 109.4° |
| C22 | C26 | O27 | 108.6° | 109.5° |
| H26 | C26 | H26A | 109.2° | 109.5° |
| H26 | C26 | O27 | 109.7° | 109.5° |
| H26A | C26 | O27 | 109.8° | 109.5° |
| C6 | N5 | C4 | 118.4° | 121.2° |
| N5 | C4 | N20 | 117.3° | 118.8° |
| C11 | N7 | C8 | 122.0° | 119.7° |
| C4 | N20 | C19 | 117.8° | 120.0° |
| C4 | N20 | H241 | 106.8° | 120.0° |
| N20 | C19 | H231 | 109.5° | 109.5° |
| C19 | N20 | H241 | 106.8° | 120.1° |
| C26 | O27 | HO27 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H24 | C24 | C25 | C23 | 180.0° | 179.7° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| H24 | C24 | C23 | H23 | 0.1° | 0.0° |
| H24 | C24 | C25 | C14 | 179.9° | 180.0° |
| H24 | C24 | C23 | C22 | 179.9° | 180.0° |
| C24 | C25 | H25 | C14 | 180.0° | 179.9° |
| C25 | C24 | C23 | H23 | 179.9° | 179.7° |
| C24 | C25 | C14 | C21 | 0.0° | 0.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C24 | C25 | C14 | C10 | 179.9° | 179.7° |
| H25 | C25 | C24 | C23 | 179.9° | 179.8° |
| H25 | C25 | C14 | C21 | 180.0° | 180.0° |
| H25 | C25 | C14 | C10 | 0.0° | 0.2° |
| C24 | C23 | H23 | C22 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C24 | C25 | C14 | 0.0° | 0.3° |
| C24 | C23 | C22 | C26 | 179.9° | 179.8° |
| H23 | C23 | C22 | C21 | 179.9° | 179.9° |
| H23 | C23 | C22 | C26 | 0.1° | 0.2° |
| C22 | C21 | C14 | H21 | 180.0° | 179.8° |
| C22 | C21 | C14 | C25 | 0.0° | 0.2° |
| C21 | C22 | C23 | C26 | 179.8° | 179.8° |
| C22 | C21 | C14 | C10 | 179.9° | 179.9° |
| C21 | C22 | C26 | H26 | 25.5° | 150.0° |
| C21 | C22 | C26 | H26A | 145.5° | 30.1° |
| C21 | C22 | C26 | O27 | 94.5° | 90.0° |
| C21 | C14 | C25 | C10 | 180.0° | 179.7° |
| C14 | C21 | C22 | C23 | 0.0° | 0.2° |
| C21 | C14 | C10 | C9 | 9.7° | 65.0° |
| C21 | C14 | C10 | C11 | 170.3° | 115.0° |
| C14 | C21 | C22 | C26 | 179.8° | 180.0° |
| H21 | C21 | C14 | C25 | 180.0° | 180.0° |
| H21 | C21 | C22 | C23 | 180.0° | 180.0° |
| H21 | C21 | C14 | C10 | 0.1° | 0.2° |
| H21 | C21 | C22 | C26 | 0.2° | 0.1° |
| C25 | C14 | C10 | C9 | 170.3° | 114.7° |
| C25 | C14 | C10 | C11 | 9.6° | 65.3° |
| C9 | C1 | C2 | C6 | 179.9° | 179.7° |
| C9 | C1 | C2 | N7 | 0.0° | 0.1° |
| C1 | C9 | C10 | H9 | 180.0° | 179.9° |
| C1 | C9 | C10 | C14 | 179.7° | 180.0° |
| C1 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C1 | C6 | C13 | 0.4° | 0.1° |
| C9 | C1 | C6 | N5 | 179.7° | 179.9° |
| C9 | C1 | C2 | N3 | 179.9° | 180.0° |
| C1 | C2 | N7 | N3 | 179.9° | 179.9° |
| C1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C9 | C10 | 0.2° | 0.1° |
| C2 | C1 | C9 | H9 | 179.8° | 180.0° |
| C2 | C1 | C6 | C13 | 179.5° | 179.7° |
| C2 | C1 | C6 | N5 | 0.4° | 0.3° |
| C1 | C2 | N7 | C11 | 0.1° | 0.1° |
| C1 | C2 | N7 | C8 | 179.9° | 180.0° |
| C23 | C22 | C26 | H26 | 154.7° | 29.8° |
| C23 | C22 | C26 | H26A | 34.7° | 149.8° |
| C23 | C22 | C26 | O27 | 85.3° | 90.2° |
| C6 | C1 | C2 | N7 | 179.9° | 179.8° |
| C6 | C1 | C9 | C10 | 179.9° | 179.7° |
| C6 | C1 | C9 | H9 | 0.1° | 0.4° |
| C1 | C6 | C13 | N5 | 179.8° | 180.0° |
| C1 | C6 | C13 | H13 | 179.9° | 90.0° |
| C1 | C6 | C13 | H13A | 60.1° | 150.0° |
| C1 | C6 | C13 | H13B | 59.8° | 30.0° |
| C1 | C6 | N5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | N3 | 0.2° | 0.3° |
| N7 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N7 | C11 | C10 | 0.0° | 0.0° |
| C2 | N7 | C11 | O12 | 179.9° | 180.0° |
| C2 | N7 | C8 | C15 | 126.3° | 120.0° |
| C2 | N7 | C8 | C18 | 113.9° | 126.7° |
| C2 | N7 | C8 | H8 | 6.8° | 3.4° |
| C2 | N7 | C11 | C8 | 180.0° | 179.9° |
| N3 | C4 | N5 | C6 | 0.1° | 0.2° |
| N3 | C4 | N5 | N20 | 179.7° | 179.8° |
| N3 | C4 | N20 | C19 | 26.9° | 179.9° |
| N3 | C4 | N20 | H241 | 146.9° | 0.1° |
| C9 | C10 | C14 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | O12 | 179.9° | 180.0° |
| C9 | C10 | C11 | N7 | 0.1° | 0.0° |
| H9 | C9 | C10 | C14 | 0.3° | 0.0° |
| H9 | C9 | C10 | C11 | 179.7° | 180.0° |
| C14 | C10 | C11 | O12 | 0.1° | 0.0° |
| C14 | C10 | C11 | N7 | 179.8° | 180.0° |
| C10 | C11 | O12 | N7 | 179.9° | 180.0° |
| C10 | C11 | N7 | C8 | 180.0° | 180.0° |
| O12 | C11 | N7 | C8 | 0.1° | 0.0° |
| C17 | C16 | H16 | H16A | 121.9° | 121.4° |
| C17 | C16 | H16 | C15 | 116.1° | 117.2° |
| C17 | C16 | H16A | C15 | 116.1° | 117.2° |
| C16 | C17 | H17 | H17A | 122.3° | 121.4° |
| C16 | C17 | H17 | C18 | 115.3° | 117.2° |
| C16 | C17 | H17A | C18 | 115.3° | 117.2° |
| C17 | C16 | C15 | C8 | 23.9° | 23.6° |
| C17 | C16 | C15 | H15 | 143.9° | 95.1° |
| C17 | C16 | C15 | H15A | 96.1° | 142.3° |
| C16 | C17 | C18 | H18 | 158.0° | 142.3° |
| C16 | C17 | C18 | H18A | 82.1° | 95.2° |
| C16 | C17 | C18 | C8 | 38.0° | 23.6° |
| H16 | C16 | H16A | C15 | 122.0° | 121.4° |
| H16 | C16 | C17 | H17 | 158.7° | 121.5° |
| H16 | C16 | C17 | H17A | 38.7° | 0.1° |
| H16 | C16 | C15 | C8 | 96.1° | 142.9° |
| H16 | C16 | C15 | H15 | 23.9° | 24.2° |
| H16 | C16 | C15 | H15A | 143.9° | 98.4° |
| H16 | C16 | C17 | C18 | 81.3° | 119.2° |
| H16A | C16 | C17 | H17 | 38.7° | 0.0° |
| H16A | C16 | C17 | H17A | 81.3° | 121.4° |
| H16A | C16 | C15 | C8 | 143.9° | 95.7° |
| H16A | C16 | C15 | H15 | 96.2° | 145.6° |
| H16A | C16 | C15 | H15A | 23.9° | 23.0° |
| H16A | C16 | C17 | C18 | 158.7° | 119.3° |
| H17 | C17 | H17A | C18 | 122.4° | 121.4° |
| H17 | C17 | C16 | C15 | 81.3° | 119.3° |
| H17 | C17 | C18 | H18 | 38.0° | 23.0° |
| H17 | C17 | C18 | H18A | 158.0° | 145.5° |
| H17 | C17 | C18 | C8 | 82.0° | 95.7° |
| H17A | C17 | C16 | C15 | 158.7° | 119.4° |
| H17A | C17 | C18 | H18 | 82.0° | 98.4° |
| H17A | C17 | C18 | H18A | 37.9° | 24.1° |
| H17A | C17 | C18 | C8 | 157.9° | 142.9° |
| C16 | C15 | C8 | H15 | 120.0° | 118.7° |
| C16 | C15 | C8 | H15A | 120.0° | 118.7° |
| C16 | C15 | H15 | H15A | 121.5° | 122.6° |
| C15 | C16 | C17 | C18 | 38.7° | 0.0° |
| C16 | C15 | C8 | C18 | 0.5° | 37.9° |
| C16 | C15 | C8 | H8 | 121.4° | 80.3° |
| C16 | C15 | C8 | N7 | 122.4° | 156.2° |
| C8 | C15 | H15 | H15A | 121.5° | 122.6° |
| C15 | C8 | C18 | C17 | 23.1° | 37.9° |
| C15 | C8 | C18 | H18 | 143.1° | 156.6° |
| C15 | C8 | C18 | H18A | 96.9° | 80.8° |
| C15 | C8 | C18 | H8 | 119.9° | 118.3° |
| C15 | C8 | C18 | N7 | 123.9° | 118.3° |
| C15 | C8 | H8 | N7 | 121.7° | 123.4° |
| C15 | C8 | N7 | C11 | 53.7° | 60.1° |
| H15 | C15 | C8 | C18 | 120.5° | 80.7° |
| H15 | C15 | C8 | H8 | 118.6° | 161.0° |
| H15 | C15 | C8 | N7 | 2.4° | 37.6° |
| H15A | C15 | C8 | C18 | 119.5° | 156.6° |
| H15A | C15 | C8 | H8 | 1.4° | 38.4° |
| H15A | C15 | C8 | N7 | 117.6° | 85.1° |
| C17 | C18 | H18 | H18A | 122.2° | 122.6° |
| C17 | C18 | H18 | C8 | 115.5° | 114.7° |
| C17 | C18 | H18A | C8 | 115.5° | 114.8° |
| C17 | C18 | C8 | H8 | 96.8° | 80.4° |
| C17 | C18 | C8 | N7 | 147.0° | 156.3° |
| H18 | C18 | H18A | C8 | 122.3° | 122.6° |
| H18 | C18 | C8 | H8 | 23.2° | 38.3° |
| H18 | C18 | C8 | N7 | 93.0° | 85.1° |
| H18A | C18 | C8 | H8 | 143.2° | 160.9° |
| H18A | C18 | C8 | N7 | 26.9° | 37.5° |
| C18 | C8 | H8 | N7 | 120.7° | 123.3° |
| C18 | C8 | N7 | C11 | 66.1° | 53.3° |
| H8 | C8 | N7 | C11 | 173.2° | 176.5° |
| C6 | C13 | H13 | H13A | 120.0° | 120.0° |
| C6 | C13 | H13 | H13B | 120.0° | 120.0° |
| C6 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C6 | N5 | C4 | 179.5° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.1° |
| H13 | C13 | C6 | N5 | 0.0° | 90.0° |
| H13A | C13 | C6 | N5 | 120.0° | 30.0° |
| H13B | C13 | C6 | N5 | 120.0° | 150.0° |
| H19 | C19 | H19A | N20 | 120.0° | 120.0° |
| H19 | C19 | H19A | H231 | 120.0° | 120.0° |
| H19 | C19 | N20 | C4 | 180.0° | 60.1° |
| H19 | C19 | N20 | H231 | 120.0° | 120.1° |
| H19 | C19 | N20 | H241 | 60.0° | 120.0° |
| H19A | C19 | N20 | C4 | 60.0° | 180.0° |
| H19A | C19 | N20 | H231 | 120.0° | 120.0° |
| H19A | C19 | N20 | H241 | 180.0° | 0.0° |
| C22 | C26 | H26 | H26A | 120.4° | 119.9° |
| C22 | C26 | H26 | O27 | 119.3° | 120.0° |
| C22 | C26 | H26A | O27 | 119.3° | 120.0° |
| C22 | C26 | O27 | HO27 | 180.0° | 180.0° |
| H26 | C26 | H26A | O27 | 120.3° | 120.0° |
| H26 | C26 | O27 | HO27 | 60.0° | 60.0° |
| H26A | C26 | O27 | HO27 | 60.0° | 60.0° |
| C6 | N5 | C4 | N20 | 179.6° | 180.0° |
| N5 | C4 | N3 | C2 | 0.1° | 0.2° |
| N5 | C4 | N20 | C19 | 153.4° | 0.3° |
| N5 | C4 | N20 | H241 | 33.4° | 179.7° |
| N3 | C2 | N7 | C11 | 179.8° | 180.0° |
| N3 | C2 | N7 | C8 | 0.1° | 0.1° |
| C2 | N3 | C4 | N20 | 179.8° | 180.0° |
| C4 | N20 | C19 | H241 | 120.0° | 180.0° |
| C4 | N20 | C19 | H231 | 60.0° | 60.0° |
| H231 | C19 | N20 | H241 | 60.1° | 120.0° |
