809
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.21Å | 1.28Å | |
| C5 | N1 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.47Å | 1.42Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O2 | doub | 1.22Å | 1.28Å | |
| C6 | C3 | sing | 1.47Å | 1.43Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C15 | sing | 1.42Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.53Å | 1.49Å | |
| C19 | O3 | sing | 1.43Å | 1.45Å | |
| C16 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| N2 | C18 | sing | 1.46Å | 1.51Å | |
| N2 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C14 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.47Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.77Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | N1 | 118.9° | 125.7° |
| O1 | C5 | C4 | 128.4° | 125.7° |
| N1 | C5 | C4 | 112.6° | 108.6° |
| C5 | N1 | C6 | 102.4° | 111.0° |
| C5 | N1 | HN1 | 128.8° | 124.6° |
| C5 | C4 | C3 | 107.3° | 106.0° |
| C5 | C4 | C13 | 134.6° | 134.4° |
| N1 | C6 | O2 | 121.6° | 125.7° |
| N1 | C6 | C3 | 115.6° | 108.5° |
| C6 | N1 | HN1 | 128.8° | 124.5° |
| O2 | C6 | C3 | 122.8° | 125.7° |
| C6 | C3 | C4 | 102.0° | 105.9° |
| C6 | C3 | C2 | 140.1° | 134.0° |
| C4 | C3 | C2 | 117.9° | 120.0° |
| C3 | C4 | C13 | 118.1° | 119.6° |
| C3 | C2 | C1 | 122.4° | 120.1° |
| C3 | C2 | C7 | 122.1° | 119.9° |
| C4 | C13 | C15 | 128.4° | 133.8° |
| C4 | C13 | C14 | 123.4° | 119.7° |
| C15 | C13 | C14 | 108.1° | 106.5° |
| C13 | C15 | C17 | 127.2° | 126.0° |
| C13 | C15 | C16 | 105.6° | 108.0° |
| C13 | C14 | N2 | 109.1° | 106.9° |
| C13 | C14 | C1 | 117.3° | 120.1° |
| C17 | C15 | C16 | 127.2° | 126.1° |
| C15 | C17 | C19 | 112.0° | 109.5° |
| C15 | C17 | H17 | 108.6° | 109.5° |
| C15 | C17 | H17A | 108.1° | 109.5° |
| C15 | C16 | N2 | 110.6° | 109.7° |
| C15 | C16 | H16 | 124.7° | 125.1° |
| C17 | C19 | O3 | 94.2° | 109.5° |
| C19 | C17 | H17 | 108.6° | 109.5° |
| C19 | C17 | H17A | 108.1° | 109.5° |
| C17 | C19 | H19 | 114.9° | 109.5° |
| C17 | C19 | H19A | 117.9° | 109.4° |
| O3 | C19 | H19 | 114.9° | 109.5° |
| O3 | C19 | H19A | 117.9° | 109.4° |
| C19 | O3 | HO3 | 109.5° | 114.0° |
| C16 | N2 | C18 | 126.6° | 125.5° |
| C16 | N2 | C14 | 106.6° | 108.9° |
| N2 | C16 | H16 | 124.7° | 125.1° |
| C18 | N2 | C14 | 126.9° | 125.5° |
| N2 | C18 | H18 | 109.5° | 109.5° |
| N2 | C18 | H18A | 109.4° | 109.5° |
| N2 | C18 | H18B | 109.5° | 109.5° |
| N2 | C14 | C1 | 133.6° | 133.0° |
| C14 | C1 | C2 | 120.7° | 120.4° |
| C14 | C1 | H1 | 119.6° | 119.8° |
| C1 | C2 | C7 | 115.5° | 119.9° |
| C2 | C1 | H1 | 119.7° | 119.8° |
| C2 | C7 | C12 | 118.6° | 120.1° |
| C2 | C7 | C8 | 120.6° | 120.2° |
| C12 | C7 | C8 | 120.7° | 119.7° |
| C7 | C12 | C11 | 116.0° | 119.8° |
| C7 | C12 | H12 | 122.0° | 120.1° |
| C7 | C8 | CL1 | 125.0° | 120.1° |
| C7 | C8 | C9 | 120.9° | 119.8° |
| C12 | C11 | C10 | 124.1° | 120.2° |
| C11 | C12 | H12 | 122.0° | 120.0° |
| C12 | C11 | H11 | 117.9° | 119.9° |
| CL1 | C8 | C9 | 114.0° | 120.1° |
| C8 | C9 | C10 | 118.5° | 120.1° |
| C8 | C9 | H9 | 120.7° | 119.8° |
| C9 | C10 | C11 | 119.6° | 120.3° |
| C10 | C9 | H9 | 120.7° | 120.0° |
| C9 | C10 | H10 | 120.2° | 119.9° |
| C11 | C10 | H10 | 120.2° | 119.9° |
| C10 | C11 | H11 | 117.9° | 119.9° |
| H17 | C17 | H17A | 111.5° | 109.4° |
| H19 | C19 | H19A | 98.4° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | N1 | C4 | 176.6° | 179.8° |
| O1 | C5 | N1 | C6 | 179.9° | 180.0° |
| O1 | C5 | C4 | C3 | 178.0° | 179.9° |
| O1 | C5 | C4 | C13 | 2.4° | 0.0° |
| O1 | C5 | N1 | HN1 | 0.1° | 0.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C6 | O2 | 179.7° | 179.9° |
| C5 | N1 | C6 | C3 | 4.1° | 0.0° |
| N1 | C5 | C4 | C3 | 1.8° | 0.3° |
| N1 | C5 | C4 | C13 | 178.6° | 179.8° |
| C4 | C5 | N1 | C6 | 3.5° | 0.2° |
| C5 | C4 | C3 | C6 | 0.6° | 0.3° |
| C5 | C4 | C3 | C13 | 179.6° | 179.9° |
| C5 | C4 | C3 | C2 | 179.8° | 179.8° |
| C5 | C4 | C13 | C15 | 0.6° | 0.0° |
| C5 | C4 | C13 | C14 | 178.1° | 180.0° |
| C4 | C5 | N1 | HN1 | 176.5° | 179.8° |
| N1 | C6 | O2 | C3 | 176.0° | 179.9° |
| N1 | C6 | C3 | C4 | 3.0° | 0.2° |
| N1 | C6 | C3 | C2 | 177.6° | 180.0° |
| O2 | C6 | C3 | C4 | 179.2° | 179.7° |
| O2 | C6 | C3 | C2 | 1.4° | 0.1° |
| O2 | C6 | N1 | HN1 | 0.3° | 0.1° |
| C6 | C3 | C4 | C2 | 179.6° | 179.9° |
| C6 | C3 | C4 | C13 | 179.0° | 179.8° |
| C6 | C3 | C2 | C1 | 176.5° | 179.4° |
| C6 | C3 | C2 | C7 | 1.1° | 0.1° |
| C3 | C6 | N1 | HN1 | 175.9° | 180.0° |
| C3 | C4 | C13 | C15 | 178.9° | 179.9° |
| C3 | C4 | C13 | C14 | 1.4° | 0.2° |
| C4 | C3 | C2 | C1 | 2.9° | 0.4° |
| C4 | C3 | C2 | C7 | 179.6° | 179.7° |
| C2 | C3 | C4 | C13 | 0.6° | 0.1° |
| C3 | C2 | C1 | C14 | 3.3° | 0.6° |
| C3 | C2 | C1 | C7 | 177.7° | 179.3° |
| C3 | C2 | C7 | C12 | 120.8° | 115.0° |
| C3 | C2 | C7 | C8 | 62.8° | 64.7° |
| C3 | C2 | C1 | H1 | 176.7° | 179.7° |
| C4 | C13 | C15 | C14 | 177.8° | 180.0° |
| C4 | C13 | C15 | C17 | 2.4° | 0.1° |
| C4 | C13 | C15 | C16 | 177.5° | 180.0° |
| C4 | C13 | C14 | N2 | 178.9° | 180.0° |
| C4 | C13 | C14 | C1 | 1.1° | 0.0° |
| C13 | C15 | C17 | C16 | 179.9° | 179.9° |
| C13 | C15 | C17 | C19 | 118.0° | 85.0° |
| C13 | C15 | C16 | N2 | 1.4° | 0.0° |
| C15 | C13 | C14 | N2 | 0.9° | 0.0° |
| C15 | C13 | C14 | C1 | 179.1° | 180.0° |
| C13 | C15 | C17 | H17 | 122.0° | 155.0° |
| C13 | C15 | C17 | H17A | 0.9° | 35.0° |
| C13 | C15 | C16 | H16 | 178.6° | 180.0° |
| C14 | C13 | C15 | C17 | 179.8° | 179.9° |
| C14 | C13 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | N2 | C16 | 1.8° | 0.0° |
| C13 | C14 | N2 | C18 | 178.4° | 179.9° |
| C13 | C14 | N2 | C1 | 180.0° | 180.0° |
| C13 | C14 | C1 | C2 | 1.2° | 0.3° |
| C13 | C14 | C1 | H1 | 178.8° | 180.0° |
| C15 | C17 | C19 | H17 | 120.0° | 120.0° |
| C15 | C17 | C19 | H17A | 118.9° | 120.0° |
| C15 | C17 | C19 | O3 | 156.7° | 180.0° |
| C17 | C15 | C16 | N2 | 178.7° | 180.0° |
| C15 | C17 | H17 | H17A | 119.0° | 120.0° |
| C15 | C17 | C19 | H19 | 83.3° | 60.0° |
| C15 | C17 | C19 | H19A | 32.0° | 60.0° |
| C17 | C15 | C16 | H16 | 1.3° | 0.1° |
| C16 | C15 | C17 | C19 | 61.9° | 94.9° |
| C15 | C16 | N2 | H16 | 180.0° | 180.0° |
| C15 | C16 | N2 | C18 | 178.2° | 180.0° |
| C15 | C16 | N2 | C14 | 2.0° | 0.0° |
| C16 | C15 | C17 | H17 | 58.1° | 25.1° |
| C16 | C15 | C17 | H17A | 179.2° | 145.1° |
| C17 | C19 | O3 | H19 | 120.0° | 120.0° |
| C17 | C19 | O3 | H19A | 124.7° | 120.0° |
| C19 | C17 | H17 | H17A | 119.0° | 120.0° |
| C17 | C19 | H19 | H19A | 126.1° | 120.0° |
| C17 | C19 | O3 | HO3 | 99.0° | 180.0° |
| O3 | C19 | C17 | H17 | 36.7° | 60.0° |
| O3 | C19 | C17 | H17A | 84.4° | 60.0° |
| O3 | C19 | H19 | H19A | 126.1° | 120.0° |
| C16 | N2 | C18 | C14 | 179.8° | 179.9° |
| C16 | N2 | C14 | C1 | 178.2° | 179.9° |
| C16 | N2 | C18 | H18 | 174.6° | 89.9° |
| C16 | N2 | C18 | H18A | 54.6° | 150.0° |
| C16 | N2 | C18 | H18B | 65.4° | 30.1° |
| C18 | N2 | C14 | C1 | 1.6° | 0.0° |
| C18 | N2 | C16 | H16 | 1.8° | 0.1° |
| N2 | C18 | H18 | H18A | 120.0° | 120.0° |
| N2 | C18 | H18 | H18B | 120.0° | 120.0° |
| N2 | C18 | H18A | H18B | 120.0° | 120.0° |
| N2 | C14 | C1 | C2 | 178.8° | 179.6° |
| C14 | N2 | C16 | H16 | 178.0° | 180.0° |
| C14 | N2 | C18 | H18 | 5.6° | 90.0° |
| C14 | N2 | C18 | H18A | 125.6° | 30.0° |
| C14 | N2 | C18 | H18B | 114.4° | 150.0° |
| N2 | C14 | C1 | H1 | 1.2° | 0.1° |
| C14 | C1 | C2 | H1 | 180.0° | 179.7° |
| C14 | C1 | C2 | C7 | 179.0° | 179.8° |
| C1 | C2 | C7 | C12 | 56.9° | 65.7° |
| C1 | C2 | C7 | C8 | 119.4° | 114.6° |
| C2 | C7 | C12 | C8 | 176.4° | 179.7° |
| C2 | C7 | C12 | C11 | 179.7° | 180.0° |
| C2 | C7 | C8 | CL1 | 0.1° | 0.0° |
| C2 | C7 | C8 | C9 | 179.2° | 180.0° |
| C7 | C2 | C1 | H1 | 1.0° | 0.4° |
| C2 | C7 | C12 | H12 | 0.3° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C7 | C8 | CL1 | 176.4° | 179.8° |
| C12 | C7 | C8 | C9 | 4.5° | 0.3° |
| C7 | C12 | C11 | C10 | 1.4° | 0.0° |
| C7 | C12 | C11 | H11 | 178.6° | 180.0° |
| C8 | C7 | C12 | C11 | 3.9° | 0.3° |
| C7 | C8 | CL1 | C9 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 2.4° | 0.0° |
| C8 | C7 | C12 | H12 | 176.1° | 179.8° |
| C7 | C8 | C9 | H9 | 177.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.2° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| CL1 | C8 | C9 | C10 | 178.4° | 180.0° |
| CL1 | C8 | C9 | H9 | 1.6° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.4° | 179.8° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 179.8° |
| H17 | C17 | C19 | H19 | 156.7° | 180.0° |
| H17 | C17 | C19 | H19A | 88.0° | 60.0° |
| H17A | C17 | C19 | H19 | 35.6° | 60.0° |
| H17A | C17 | C19 | H19A | 150.9° | 180.0° |
| H19 | C19 | O3 | HO3 | 141.0° | 60.0° |
| H19A | C19 | O3 | HO3 | 25.7° | 60.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H12 | C12 | C11 | H11 | 1.4° | 0.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
