R08
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N4 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| N4 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| O | C4 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.47Å | 1.48Å | |
| N2 | C23 | sing | 1.47Å | 1.47Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| N | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C13 | C12 | C11 | 120.5° | 119.6° |
| C12 | C13 | H6 | 119.7° | 119.5° |
| C13 | C12 | H19 | 119.7° | 120.2° |
| C13 | C14 | C15 | 120.6° | 121.0° |
| C14 | C13 | H6 | 119.7° | 119.4° |
| C13 | C14 | H18 | 119.7° | 119.5° |
| C12 | C11 | C10 | 123.1° | 122.0° |
| C12 | C11 | C16 | 119.1° | 119.2° |
| C11 | C12 | H19 | 119.7° | 120.2° |
| C11 | C10 | N4 | 124.2° | 120.2° |
| C10 | C11 | C16 | 117.7° | 118.7° |
| C11 | C10 | H5 | 117.9° | 119.9° |
| C10 | N4 | C9 | 117.6° | 122.9° |
| N4 | C10 | H5 | 117.9° | 119.9° |
| C11 | C16 | C15 | 118.1° | 119.6° |
| C11 | C16 | C8 | 118.1° | 118.1° |
| C14 | C15 | C16 | 121.0° | 119.5° |
| C14 | C15 | H7 | 119.5° | 120.3° |
| C15 | C14 | H18 | 119.7° | 119.5° |
| N4 | C9 | C8 | 125.0° | 121.6° |
| N4 | C9 | H20 | 117.5° | 119.2° |
| C15 | C16 | C8 | 123.8° | 122.2° |
| C16 | C15 | H7 | 119.5° | 120.2° |
| C16 | C8 | C9 | 117.4° | 118.5° |
| C16 | C8 | N3 | 118.9° | 120.7° |
| C9 | C8 | N3 | 123.5° | 120.8° |
| C8 | C9 | H20 | 117.5° | 119.2° |
| C8 | N3 | C7 | 127.8° | 120.0° |
| C8 | N3 | H1 | 116.1° | 120.0° |
| N3 | C7 | C6 | 114.4° | 120.0° |
| N3 | C7 | O1 | 123.5° | 120.0° |
| C7 | N3 | H1 | 116.1° | 120.0° |
| C6 | C7 | O1 | 122.2° | 120.0° |
| C7 | C6 | C5 | 108.4° | 109.2° |
| C7 | C6 | C17 | 107.3° | 109.2° |
| C7 | C6 | H4 | 110.1° | 109.1° |
| O | C4 | N2 | 122.5° | 120.0° |
| O | C4 | C3 | 119.8° | 120.0° |
| C6 | C5 | N2 | 109.3° | 107.9° |
| C5 | C6 | C17 | 110.7° | 110.9° |
| C6 | C5 | H2 | 109.5° | 109.8° |
| C6 | C5 | H3 | 109.5° | 109.8° |
| C5 | C6 | H4 | 110.0° | 109.2° |
| C5 | N2 | C4 | 123.0° | 121.4° |
| C5 | N2 | C23 | 112.4° | 117.4° |
| N2 | C5 | H2 | 109.5° | 109.8° |
| N2 | C5 | H3 | 109.5° | 109.8° |
| C6 | C17 | C18 | 120.5° | 117.6° |
| C6 | C17 | C22 | 120.1° | 122.8° |
| C17 | C6 | H4 | 110.2° | 109.2° |
| N2 | C4 | C3 | 117.8° | 120.0° |
| C4 | N2 | C23 | 123.9° | 121.3° |
| C4 | C3 | N | 123.0° | 126.9° |
| C4 | C3 | C2 | 130.8° | 126.9° |
| N2 | C23 | C22 | 111.9° | 109.6° |
| N2 | C23 | H11 | 108.8° | 109.4° |
| N2 | C23 | H12 | 108.8° | 109.5° |
| C | N | C3 | 129.4° | 125.2° |
| C | N | N1 | 118.6° | 125.2° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.4° | 109.4° |
| N | C | H17 | 109.5° | 109.4° |
| C18 | C17 | C22 | 119.4° | 119.5° |
| C17 | C18 | C19 | 119.6° | 120.6° |
| C17 | C18 | H10 | 120.2° | 119.7° |
| C17 | C22 | C23 | 121.9° | 122.4° |
| C17 | C22 | C21 | 119.2° | 119.9° |
| C18 | C19 | CL | 119.2° | 120.1° |
| C18 | C19 | C20 | 121.6° | 119.8° |
| C19 | C18 | H10 | 120.2° | 119.7° |
| N | C3 | C2 | 106.2° | 106.2° |
| C3 | N | N1 | 111.9° | 109.6° |
| C3 | C2 | C1 | 104.8° | 105.4° |
| C3 | C2 | H13 | 127.6° | 127.2° |
| N | N1 | C1 | 104.5° | 110.9° |
| C23 | C22 | C21 | 118.9° | 117.8° |
| C22 | C23 | H11 | 108.8° | 109.4° |
| C22 | C23 | H12 | 108.9° | 109.5° |
| C22 | C21 | C20 | 121.2° | 120.5° |
| C22 | C21 | H9 | 119.4° | 119.7° |
| CL | C19 | C20 | 119.2° | 120.1° |
| C19 | C20 | C21 | 119.0° | 119.7° |
| C19 | C20 | H8 | 120.5° | 120.1° |
| C2 | C1 | N1 | 112.6° | 107.9° |
| C1 | C2 | H13 | 127.6° | 127.4° |
| C2 | C1 | H14 | 123.7° | 126.0° |
| N1 | C1 | H14 | 123.7° | 126.1° |
| C21 | C20 | H8 | 120.5° | 120.1° |
| C20 | C21 | H9 | 119.4° | 119.8° |
| H2 | C5 | H3 | 109.5° | 109.8° |
| H11 | C23 | H12 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 175.7° | 180.0° |
| C13 | C12 | C11 | C16 | 1.7° | 0.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | H18 | 179.3° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.1° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C13 | C14 | C15 | H7 | 178.9° | 180.0° |
| C14 | C13 | C12 | H19 | 179.3° | 180.0° |
| C12 | C11 | C10 | C16 | 177.4° | 180.0° |
| C12 | C11 | C10 | N4 | 177.3° | 179.7° |
| C12 | C11 | C16 | C15 | 1.3° | 0.0° |
| C12 | C11 | C16 | C8 | 179.2° | 179.9° |
| C12 | C11 | C10 | H5 | 2.6° | 0.0° |
| C11 | C12 | C13 | H6 | 179.4° | 180.0° |
| C11 | C10 | N4 | H5 | 180.0° | 179.7° |
| C11 | C10 | N4 | C9 | 1.1° | 0.4° |
| C10 | C11 | C16 | C15 | 176.2° | 180.0° |
| C10 | C11 | C16 | C8 | 1.6° | 0.0° |
| C10 | C11 | C12 | H19 | 4.3° | 0.0° |
| N4 | C10 | C11 | C16 | 0.1° | 0.3° |
| C10 | N4 | C9 | C8 | 0.2° | 0.2° |
| C10 | N4 | C9 | H20 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C11 | C16 | C15 | C8 | 177.7° | 180.0° |
| C11 | C16 | C8 | C9 | 2.4° | 0.2° |
| C11 | C16 | C8 | N3 | 172.5° | 180.0° |
| C16 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C16 | C15 | H7 | 180.0° | 180.0° |
| C16 | C11 | C12 | H19 | 178.3° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 177.7° | 179.9° |
| C15 | C14 | C13 | H6 | 179.2° | 180.0° |
| N4 | C9 | C8 | C16 | 1.5° | 0.1° |
| N4 | C9 | C8 | H20 | 180.0° | 179.8° |
| N4 | C9 | C8 | N3 | 173.2° | 179.9° |
| C9 | N4 | C10 | H5 | 179.0° | 179.9° |
| C15 | C16 | C8 | C9 | 175.3° | 179.8° |
| C15 | C16 | C8 | N3 | 9.8° | 0.0° |
| C16 | C15 | C14 | H18 | 178.9° | 180.0° |
| C16 | C8 | C9 | N3 | 174.6° | 179.8° |
| C16 | C8 | N3 | C7 | 92.6° | 145.7° |
| C16 | C8 | N3 | H1 | 87.4° | 34.3° |
| C8 | C16 | C15 | H7 | 2.3° | 0.0° |
| C16 | C8 | C9 | H20 | 178.5° | 179.7° |
| C9 | C8 | N3 | C7 | 82.0° | 34.1° |
| C9 | C8 | N3 | H1 | 98.0° | 145.9° |
| C8 | N3 | C7 | H1 | 180.0° | 180.0° |
| C8 | N3 | C7 | C6 | 177.1° | 175.2° |
| C8 | N3 | C7 | O1 | 2.8° | 4.8° |
| N3 | C8 | C9 | H20 | 6.9° | 0.1° |
| N3 | C7 | C6 | O1 | 179.9° | 180.0° |
| N3 | C7 | C6 | C5 | 85.8° | 180.0° |
| N3 | C7 | C6 | C17 | 154.5° | 58.6° |
| N3 | C7 | C6 | H4 | 34.6° | 60.6° |
| C7 | C6 | C5 | C17 | 117.5° | 120.3° |
| C7 | C6 | C5 | H4 | 120.4° | 119.3° |
| C7 | C6 | C5 | N2 | 65.6° | 72.9° |
| C7 | C6 | C17 | H4 | 119.9° | 119.2° |
| C7 | C6 | C17 | C18 | 83.5° | 79.7° |
| C7 | C6 | C17 | C22 | 95.7° | 100.3° |
| C6 | C7 | N3 | H1 | 2.9° | 4.8° |
| C7 | C6 | C5 | H2 | 54.4° | 46.7° |
| C7 | C6 | C5 | H3 | 174.5° | 167.5° |
| O1 | C7 | C6 | C5 | 94.2° | 0.0° |
| O1 | C7 | C6 | C17 | 25.4° | 121.4° |
| O1 | C7 | N3 | H1 | 177.2° | 175.2° |
| O1 | C7 | C6 | H4 | 145.4° | 119.4° |
| O | C4 | N2 | C5 | 7.3° | 1.6° |
| O | C4 | N2 | C3 | 179.1° | 180.0° |
| O | C4 | N2 | C23 | 162.3° | 178.3° |
| O | C4 | C3 | N | 70.0° | 23.4° |
| O | C4 | C3 | C2 | 113.1° | 156.6° |
| C6 | C5 | N2 | H2 | 120.0° | 119.7° |
| C6 | C5 | N2 | H3 | 120.0° | 119.6° |
| C5 | C6 | C17 | H4 | 122.0° | 120.4° |
| C6 | C5 | N2 | C4 | 122.0° | 115.8° |
| C6 | C5 | N2 | C23 | 67.4° | 64.2° |
| C5 | C6 | C17 | C18 | 158.4° | 159.9° |
| C5 | C6 | C17 | C22 | 22.4° | 20.1° |
| C6 | C5 | H2 | H3 | 120.1° | 120.8° |
| N2 | C5 | C6 | C17 | 51.9° | 47.4° |
| C5 | N2 | C4 | C23 | 169.6° | 180.0° |
| C5 | N2 | C4 | C3 | 171.9° | 178.3° |
| C5 | N2 | C23 | C22 | 47.9° | 44.4° |
| N2 | C5 | H2 | H3 | 120.1° | 120.7° |
| N2 | C5 | C6 | H4 | 174.0° | 167.8° |
| C5 | N2 | C23 | H11 | 168.3° | 75.6° |
| C5 | N2 | C23 | H12 | 72.4° | 164.5° |
| C6 | C17 | C18 | C22 | 179.2° | 180.0° |
| C6 | C17 | C18 | C19 | 178.0° | 179.5° |
| C6 | C17 | C22 | C23 | 5.2° | 1.4° |
| C6 | C17 | C22 | C21 | 176.9° | 179.3° |
| C17 | C6 | C5 | H2 | 171.9° | 167.1° |
| C17 | C6 | C5 | H3 | 68.1° | 72.2° |
| C6 | C17 | C18 | H10 | 2.0° | 0.4° |
| N2 | C4 | C3 | N | 109.2° | 156.5° |
| N2 | C4 | C3 | C2 | 67.8° | 23.5° |
| C4 | N2 | C23 | C22 | 141.5° | 135.7° |
| C4 | N2 | C5 | H2 | 2.0° | 3.8° |
| C4 | N2 | C5 | H3 | 118.1° | 124.6° |
| C4 | N2 | C23 | H11 | 21.2° | 104.4° |
| C4 | N2 | C23 | H12 | 98.1° | 15.6° |
| C3 | C4 | N2 | C23 | 18.6° | 1.7° |
| C4 | C3 | N | C | 7.5° | 0.0° |
| C4 | C3 | N | C2 | 177.6° | 180.0° |
| C4 | C3 | N | N1 | 175.8° | 180.0° |
| C4 | C3 | C2 | C1 | 176.0° | 180.0° |
| C4 | C3 | C2 | H13 | 4.0° | 0.0° |
| N2 | C23 | C22 | C17 | 16.8° | 11.5° |
| N2 | C23 | C22 | H11 | 120.4° | 120.0° |
| N2 | C23 | C22 | H12 | 120.4° | 120.1° |
| N2 | C23 | C22 | C21 | 165.3° | 169.1° |
| C23 | N2 | C5 | H2 | 172.6° | 176.1° |
| C23 | N2 | C5 | H3 | 52.6° | 55.4° |
| N2 | C23 | H11 | H12 | 118.9° | 119.9° |
| C | N | C3 | N1 | 176.7° | 180.0° |
| C | N | C3 | C2 | 174.9° | 180.0° |
| C | N | N1 | C1 | 175.7° | 180.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 119.9° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C18 | C17 | C22 | C23 | 175.7° | 178.7° |
| C18 | C17 | C22 | C21 | 2.3° | 0.7° |
| C17 | C18 | C19 | CL | 178.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C18 | C17 | C6 | H4 | 36.4° | 39.5° |
| C22 | C17 | C18 | C19 | 1.2° | 0.4° |
| C17 | C22 | C23 | C21 | 177.9° | 179.4° |
| C17 | C22 | C21 | C20 | 1.4° | 0.5° |
| C22 | C17 | C6 | H4 | 144.4° | 140.5° |
| C17 | C22 | C21 | H9 | 178.6° | 179.5° |
| C22 | C17 | C18 | H10 | 178.8° | 179.6° |
| C17 | C22 | C23 | H11 | 137.1° | 108.5° |
| C17 | C22 | C23 | H12 | 103.6° | 131.6° |
| C18 | C19 | CL | C20 | 178.9° | 179.9° |
| C18 | C19 | C20 | C21 | 1.8° | 0.2° |
| C18 | C19 | C20 | H8 | 178.2° | 179.8° |
| N | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | N | N1 | C1 | 1.4° | 0.0° |
| N | C3 | C2 | H13 | 178.6° | 180.0° |
| C3 | N | C | H15 | 176.5° | 94.6° |
| C3 | N | C | H16 | 63.5° | 145.3° |
| C3 | N | C | H17 | 56.5° | 25.4° |
| C2 | C3 | N | N1 | 1.8° | 0.0° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 0.6° | 0.0° |
| C3 | C2 | C1 | H14 | 179.4° | 180.0° |
| N | N1 | C1 | C2 | 0.5° | 0.0° |
| N | N1 | C1 | H14 | 179.5° | 180.0° |
| N1 | N | C | H15 | 0.0° | 85.3° |
| N1 | N | C | H16 | 120.0° | 34.7° |
| N1 | N | C | H17 | 120.0° | 154.6° |
| C23 | C22 | C21 | C20 | 176.6° | 178.9° |
| C23 | C22 | C21 | H9 | 3.4° | 1.1° |
| C22 | C23 | H11 | H12 | 118.9° | 119.9° |
| C22 | C21 | C20 | C19 | 0.6° | 0.1° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C22 | C21 | C20 | H8 | 179.4° | 180.0° |
| C21 | C22 | C23 | H11 | 44.9° | 70.9° |
| C21 | C22 | C23 | H12 | 74.3° | 49.1° |
| CL | C19 | C20 | C21 | 177.1° | 179.8° |
| CL | C19 | C20 | H8 | 2.9° | 0.3° |
| CL | C19 | C18 | H10 | 1.9° | 0.1° |
| C19 | C20 | C21 | H8 | 180.0° | 179.9° |
| C19 | C20 | C21 | H9 | 179.4° | 179.9° |
| C20 | C19 | C18 | H10 | 179.2° | 180.0° |
| C2 | C1 | N1 | H14 | 180.0° | 180.0° |
| N1 | C1 | C2 | H13 | 179.4° | 180.0° |
| H2 | C5 | C6 | H4 | 66.1° | 72.6° |
| H3 | C5 | C6 | H4 | 54.0° | 48.2° |
| H6 | C13 | C14 | H18 | 0.7° | 0.1° |
| H6 | C13 | C12 | H19 | 0.7° | 0.1° |
| H7 | C15 | C14 | H18 | 1.1° | 0.1° |
| H8 | C20 | C21 | H9 | 0.6° | 0.0° |
| H13 | C2 | C1 | H14 | 0.6° | 0.0° |
| H15 | C | H16 | H17 | 120.0° | 120.1° |
