5N8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C8 | doub | 1.22Å | 1.21Å | |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | N4 | sing | 1.35Å | 1.36Å | |
| C7 | N4 | sing | 1.48Å | 1.47Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C9 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C2 | sing | 1.47Å | 1.53Å | |
| O2 | C23 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N5 | sing | 1.35Å | 1.35Å | |
| C13 | C15 | sing | 1.51Å | 1.48Å | |
| N2 | C4 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.51Å | 1.59Å | |
| C16 | N6 | doub | 1.30Å | 1.29Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C15 | F5 | sing | 1.40Å | 1.36Å | |
| C15 | F4 | sing | 1.40Å | 1.36Å | |
| N5 | N6 | sing | 1.40Å | 1.36Å | |
| N1 | C3 | sing | 1.46Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| N3 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | F2 | sing | 1.40Å | 1.32Å | |
| C6 | F3 | sing | 1.40Å | 1.31Å | |
| C6 | F1 | sing | 1.40Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.3° | 120.7° |
| C20 | C19 | C18 | 120.5° | 120.8° |
| C20 | C19 | H13 | 119.8° | 119.5° |
| C19 | C20 | H14 | 119.9° | 119.7° |
| C20 | C21 | C22 | 120.1° | 119.6° |
| C21 | C20 | H14 | 119.8° | 119.6° |
| C20 | C21 | H15 | 119.9° | 120.2° |
| C19 | C18 | C17 | 120.2° | 119.6° |
| C18 | C19 | H13 | 119.7° | 119.7° |
| C19 | C18 | H17 | 119.9° | 120.2° |
| C21 | C22 | C17 | 119.6° | 119.8° |
| C21 | C22 | C23 | 120.9° | 122.0° |
| C22 | C21 | H15 | 120.0° | 120.2° |
| O1 | C8 | C9 | 118.6° | 120.0° |
| O1 | C8 | N4 | 121.8° | 119.9° |
| C18 | C17 | C22 | 119.3° | 119.6° |
| C18 | C17 | C16 | 125.0° | 121.8° |
| C17 | C18 | H17 | 119.9° | 120.2° |
| C11 | C10 | C9 | 120.1° | 119.8° |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C11 | C10 | H9 | 119.9° | 120.1° |
| C10 | C11 | H10 | 120.1° | 119.9° |
| C10 | C9 | C8 | 123.4° | 120.2° |
| C10 | C9 | C14 | 119.5° | 119.7° |
| C9 | C10 | H9 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.3° |
| C12 | C11 | H10 | 120.1° | 120.0° |
| C11 | C12 | H11 | 119.7° | 119.8° |
| C17 | C22 | C23 | 119.5° | 118.2° |
| C22 | C17 | C16 | 115.7° | 118.6° |
| C22 | C23 | O2 | 123.9° | 120.6° |
| C22 | C23 | N5 | 115.8° | 118.8° |
| C9 | C8 | N4 | 119.1° | 120.0° |
| C8 | C9 | C14 | 116.9° | 120.1° |
| C8 | N4 | C7 | 118.4° | 120.9° |
| C8 | N4 | C2 | 123.6° | 121.0° |
| N4 | C7 | C4 | 111.7° | 106.9° |
| C7 | N4 | C2 | 118.0° | 118.1° |
| N4 | C7 | H7 | 108.9° | 109.9° |
| N4 | C7 | H8 | 108.9° | 109.9° |
| C7 | C4 | N2 | 128.0° | 128.7° |
| C7 | C4 | N1 | 120.4° | 123.8° |
| C4 | C7 | H7 | 108.9° | 109.9° |
| C4 | C7 | H8 | 108.9° | 110.0° |
| C9 | C14 | C13 | 120.8° | 119.8° |
| C9 | C14 | H12 | 119.6° | 120.1° |
| C17 | C16 | C15 | 123.5° | 120.0° |
| C17 | C16 | N6 | 123.7° | 120.0° |
| C12 | C13 | C14 | 119.1° | 120.2° |
| C12 | C13 | C15 | 123.6° | 119.9° |
| C13 | C12 | H11 | 119.7° | 119.9° |
| N4 | C2 | C1 | 118.8° | 109.5° |
| N4 | C2 | C3 | 107.7° | 109.2° |
| N4 | C2 | H4 | 105.8° | 109.6° |
| O2 | C23 | N5 | 120.3° | 120.6° |
| C14 | C13 | C15 | 117.1° | 119.9° |
| C13 | C14 | H12 | 119.6° | 120.1° |
| C23 | N5 | N6 | 126.8° | 121.7° |
| C23 | N5 | H16 | 116.6° | 119.1° |
| C13 | C15 | C16 | 113.9° | 109.5° |
| C13 | C15 | F5 | 109.5° | 109.4° |
| C13 | C15 | F4 | 108.3° | 109.5° |
| C4 | N2 | N3 | 107.3° | 109.4° |
| N2 | C4 | N1 | 111.6° | 107.6° |
| N2 | N3 | C5 | 107.6° | 109.7° |
| C4 | N1 | C3 | 126.0° | 125.2° |
| C4 | N1 | C5 | 103.5° | 106.2° |
| C1 | C2 | C3 | 111.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 105.9° | 109.5° |
| C15 | C16 | N6 | 112.7° | 120.0° |
| C16 | C15 | F5 | 115.0° | 109.4° |
| C16 | C15 | F4 | 108.1° | 109.5° |
| C16 | N6 | N5 | 118.4° | 122.7° |
| C2 | C3 | N1 | 109.9° | 109.2° |
| C3 | C2 | H4 | 106.0° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.6° |
| F5 | C15 | F4 | 101.0° | 109.5° |
| N6 | N5 | H16 | 116.6° | 119.2° |
| C3 | N1 | C5 | 130.4° | 128.6° |
| N1 | C3 | H5 | 109.4° | 109.5° |
| N1 | C3 | H6 | 109.4° | 109.6° |
| N1 | C5 | N3 | 110.0° | 107.1° |
| N1 | C5 | C6 | 123.6° | 126.5° |
| N3 | C5 | C6 | 126.1° | 126.4° |
| C5 | C6 | F2 | 111.4° | 109.5° |
| C5 | C6 | F3 | 111.9° | 109.5° |
| C5 | C6 | F1 | 112.1° | 109.5° |
| F2 | C6 | F3 | 108.9° | 109.5° |
| F2 | C6 | F1 | 108.9° | 109.4° |
| F3 | C6 | F1 | 103.2° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.4° | 0.1° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | H15 | 178.6° | 180.0° |
| C20 | C19 | C18 | H17 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 1.5° | 0.0° |
| C20 | C21 | C22 | H15 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.4° | 0.1° |
| C20 | C21 | C22 | C23 | 179.0° | 180.0° |
| C21 | C20 | C19 | H13 | 178.5° | 180.0° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 1.9° | 0.0° |
| C19 | C18 | C17 | C16 | 176.5° | 180.0° |
| C18 | C19 | C20 | H14 | 178.5° | 180.0° |
| C21 | C22 | C17 | C18 | 2.0° | 0.1° |
| C21 | C22 | C17 | C23 | 178.6° | 179.9° |
| C21 | C22 | C17 | C16 | 176.5° | 180.0° |
| C21 | C22 | C23 | O2 | 4.1° | 0.1° |
| C21 | C22 | C23 | N5 | 177.4° | 179.9° |
| C22 | C21 | C20 | H14 | 178.6° | 180.0° |
| O1 | C8 | C9 | C10 | 106.6° | 147.9° |
| O1 | C8 | C9 | N4 | 171.9° | 179.9° |
| O1 | C8 | N4 | C7 | 8.2° | 175.3° |
| O1 | C8 | C9 | C14 | 68.0° | 32.4° |
| O1 | C8 | N4 | C2 | 171.1° | 4.8° |
| C18 | C17 | C22 | C16 | 178.5° | 179.9° |
| C18 | C17 | C22 | C23 | 179.4° | 180.0° |
| C18 | C17 | C16 | C15 | 5.0° | 0.1° |
| C18 | C17 | C16 | N6 | 179.1° | 179.9° |
| C17 | C18 | C19 | H13 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 174.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.5° | 0.3° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C10 | C11 | C12 | H11 | 179.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C8 | C14 | 174.6° | 179.7° |
| C10 | C9 | C8 | N4 | 65.3° | 32.1° |
| C10 | C9 | C14 | C13 | 0.4° | 0.6° |
| C9 | C10 | C11 | H10 | 179.7° | 180.0° |
| C10 | C9 | C14 | H12 | 179.6° | 179.8° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.6° | 0.2° |
| C11 | C12 | C13 | C15 | 173.0° | 180.0° |
| C12 | C11 | C10 | H9 | 179.7° | 179.9° |
| C17 | C22 | C23 | O2 | 177.3° | 180.0° |
| C17 | C22 | C23 | N5 | 1.2° | 0.0° |
| C22 | C17 | C16 | C15 | 173.4° | 180.0° |
| C22 | C17 | C16 | N6 | 2.5° | 0.1° |
| C17 | C22 | C21 | H15 | 179.6° | 180.0° |
| C22 | C17 | C18 | H17 | 178.1° | 180.0° |
| C23 | C22 | C17 | C16 | 2.1° | 0.1° |
| C22 | C23 | O2 | N5 | 178.4° | 180.0° |
| C22 | C23 | N5 | N6 | 0.4° | 0.0° |
| C23 | C22 | C21 | H15 | 1.1° | 0.1° |
| C22 | C23 | N5 | H16 | 179.6° | 179.9° |
| C9 | C8 | N4 | C7 | 163.5° | 4.7° |
| C9 | C8 | N4 | C2 | 17.2° | 175.3° |
| C8 | C9 | C14 | C13 | 175.2° | 179.7° |
| C8 | C9 | C10 | H9 | 6.0° | 0.1° |
| C8 | C9 | C14 | H12 | 4.8° | 0.1° |
| C8 | N4 | C7 | C2 | 179.3° | 179.9° |
| C8 | N4 | C7 | C4 | 143.1° | 136.8° |
| N4 | C8 | C9 | C14 | 120.1° | 147.6° |
| C8 | N4 | C2 | C1 | 111.3° | 3.6° |
| C8 | N4 | C2 | C3 | 120.5° | 116.4° |
| C8 | N4 | C2 | H4 | 7.4° | 123.7° |
| C8 | N4 | C7 | H7 | 96.5° | 17.5° |
| C8 | N4 | C7 | H8 | 22.8° | 103.8° |
| N4 | C7 | C4 | H7 | 120.3° | 119.3° |
| N4 | C7 | C4 | H8 | 120.4° | 119.3° |
| N4 | C7 | C4 | N2 | 174.5° | 169.3° |
| N4 | C7 | C4 | N1 | 8.1° | 10.8° |
| C7 | N4 | C2 | C1 | 69.4° | 176.5° |
| C7 | N4 | C2 | C3 | 58.8° | 63.6° |
| C7 | N4 | C2 | H4 | 171.9° | 56.4° |
| N4 | C7 | H7 | H8 | 119.0° | 121.2° |
| C4 | C7 | N4 | C2 | 36.2° | 43.1° |
| C7 | C4 | N2 | N1 | 177.6° | 179.9° |
| C7 | C4 | N2 | N3 | 177.1° | 179.6° |
| C7 | C4 | N1 | C3 | 5.2° | 0.7° |
| C7 | C4 | N1 | C5 | 177.9° | 179.5° |
| C4 | C7 | H7 | H8 | 118.9° | 121.3° |
| C9 | C14 | C13 | C12 | 1.4° | 0.6° |
| C9 | C14 | C13 | H12 | 180.0° | 179.6° |
| C9 | C14 | C13 | C15 | 173.5° | 179.7° |
| C14 | C9 | C10 | H9 | 179.5° | 179.8° |
| C17 | C16 | C15 | C13 | 80.2° | 179.9° |
| C17 | C16 | C15 | N6 | 176.3° | 179.9° |
| C17 | C16 | C15 | F5 | 47.3° | 60.2° |
| C17 | C16 | C15 | F4 | 159.3° | 59.8° |
| C17 | C16 | N6 | N5 | 1.7° | 0.1° |
| C16 | C17 | C18 | H17 | 3.5° | 0.0° |
| C12 | C13 | C14 | C15 | 174.9° | 179.7° |
| C12 | C13 | C15 | C16 | 133.7° | 86.6° |
| C12 | C13 | C15 | F5 | 3.4° | 33.4° |
| C12 | C13 | C15 | F4 | 105.9° | 153.4° |
| C13 | C12 | C11 | H10 | 179.3° | 180.0° |
| C12 | C13 | C14 | H12 | 178.6° | 179.8° |
| N4 | C2 | C1 | C3 | 126.3° | 119.7° |
| N4 | C2 | C1 | H4 | 118.7° | 120.1° |
| N4 | C2 | C3 | H4 | 112.9° | 120.0° |
| N4 | C2 | C3 | N1 | 49.8° | 45.7° |
| N4 | C2 | C1 | H1 | 180.0° | 179.8° |
| N4 | C2 | C1 | H2 | 60.0° | 60.3° |
| N4 | C2 | C1 | H3 | 60.0° | 59.8° |
| N4 | C2 | C3 | H5 | 70.3° | 165.6° |
| N4 | C2 | C3 | H6 | 169.9° | 74.4° |
| C2 | N4 | C7 | H7 | 84.1° | 162.5° |
| C2 | N4 | C7 | H8 | 156.5° | 76.2° |
| O2 | C23 | N5 | N6 | 178.2° | 180.0° |
| O2 | C23 | N5 | H16 | 1.8° | 0.1° |
| C14 | C13 | C15 | C16 | 51.6° | 93.7° |
| C14 | C13 | C15 | F5 | 178.1° | 146.4° |
| C14 | C13 | C15 | F4 | 68.7° | 26.3° |
| C14 | C13 | C12 | H11 | 178.5° | 179.7° |
| C23 | N5 | N6 | C16 | 0.6° | 0.0° |
| C23 | N5 | N6 | H16 | 180.0° | 179.9° |
| C13 | C15 | C16 | F5 | 127.5° | 119.9° |
| C13 | C15 | C16 | F4 | 120.5° | 120.0° |
| C13 | C15 | C16 | N6 | 96.1° | 0.0° |
| C13 | C15 | F5 | F4 | 114.2° | 120.0° |
| C15 | C13 | C12 | H11 | 7.0° | 0.0° |
| C15 | C13 | C14 | H12 | 6.5° | 0.1° |
| N2 | C4 | N1 | C3 | 177.0° | 179.4° |
| N2 | C4 | N1 | C5 | 0.1° | 0.4° |
| C4 | N2 | N3 | C5 | 0.9° | 0.1° |
| N2 | C4 | C7 | H7 | 65.2° | 50.0° |
| N2 | C4 | C7 | H8 | 54.1° | 71.4° |
| N3 | N2 | C4 | N1 | 0.5° | 0.3° |
| N2 | N3 | C5 | N1 | 1.0° | 0.2° |
| N2 | N3 | C5 | C6 | 173.2° | 179.9° |
| C4 | N1 | C3 | C2 | 27.7° | 18.5° |
| C4 | N1 | C3 | C5 | 176.0° | 179.8° |
| C4 | N1 | C5 | N3 | 0.7° | 0.4° |
| C4 | N1 | C5 | C6 | 173.7° | 179.7° |
| C4 | N1 | C3 | H5 | 92.3° | 138.4° |
| C4 | N1 | C3 | H6 | 147.8° | 101.6° |
| N1 | C4 | C7 | H7 | 112.2° | 130.1° |
| N1 | C4 | C7 | H8 | 128.4° | 108.5° |
| C1 | C2 | C3 | H4 | 114.9° | 120.1° |
| C1 | C2 | C3 | N1 | 82.4° | 165.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H5 | 157.5° | 74.5° |
| C1 | C2 | C3 | H6 | 37.7° | 45.5° |
| C16 | C15 | F5 | F4 | 116.1° | 120.0° |
| C15 | C16 | N6 | N5 | 174.6° | 180.0° |
| N6 | C16 | C15 | F5 | 136.4° | 119.9° |
| N6 | C16 | C15 | F4 | 24.4° | 120.0° |
| C16 | N6 | N5 | H16 | 179.4° | 180.0° |
| C2 | C3 | N1 | H5 | 120.1° | 119.9° |
| C2 | C3 | N1 | H6 | 120.0° | 120.0° |
| C2 | C3 | N1 | C5 | 156.2° | 161.7° |
| C3 | C2 | C1 | H1 | 53.7° | 60.0° |
| C3 | C2 | C1 | H2 | 173.7° | 180.0° |
| C3 | C2 | C1 | H3 | 66.4° | 60.0° |
| C2 | C3 | H5 | H6 | 119.8° | 120.1° |
| C3 | N1 | C5 | N3 | 177.4° | 179.5° |
| C3 | N1 | C5 | C6 | 3.0° | 0.5° |
| N1 | C3 | C2 | H4 | 162.7° | 74.3° |
| N1 | C3 | H5 | H6 | 119.8° | 120.1° |
| N1 | C5 | N3 | C6 | 174.2° | 179.9° |
| N1 | C5 | C6 | F2 | 71.5° | 165.1° |
| N1 | C5 | C6 | F3 | 166.3° | 74.9° |
| N1 | C5 | C6 | F1 | 50.8° | 45.1° |
| C5 | N1 | C3 | H5 | 83.7° | 41.8° |
| C5 | N1 | C3 | H6 | 36.2° | 78.2° |
| N3 | C5 | C6 | F2 | 115.1° | 15.1° |
| N3 | C5 | C6 | F3 | 7.2° | 105.0° |
| N3 | C5 | C6 | F1 | 122.6° | 135.0° |
| C5 | C6 | F2 | F3 | 123.9° | 120.1° |
| C5 | C6 | F2 | F1 | 124.1° | 120.0° |
| C5 | C6 | F3 | F1 | 120.8° | 120.0° |
| F2 | C6 | F3 | F1 | 115.6° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 61.3° | 60.1° |
| H2 | C1 | C2 | H4 | 58.7° | 59.9° |
| H3 | C1 | C2 | H4 | 178.7° | 179.9° |
| H4 | C2 | C3 | H5 | 42.6° | 45.6° |
| H4 | C2 | C3 | H6 | 77.2° | 165.7° |
| H9 | C10 | C11 | H10 | 0.3° | 0.0° |
| H10 | C11 | C12 | H11 | 0.7° | 0.1° |
| H13 | C19 | C20 | H14 | 1.5° | 0.1° |
| H13 | C19 | C18 | H17 | 0.1° | 0.0° |
| H14 | C20 | C21 | H15 | 1.4° | 0.1° |
