I79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | C2 | sing | 1.48Å | 1.50Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N8 | sing | 1.40Å | 1.35Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | C6 | sing | 1.40Å | 1.37Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.46Å | 1.49Å | Aromatic |
| N17 | C13 | sing | 1.38Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.53Å | |
| N17 | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | N17 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| O20 | C19 | doub | 1.21Å | 1.25Å | |
| C19 | O21 | sing | 1.34Å | 1.25Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.45Å | 1.51Å | Aromatic |
| C27 | C23 | doub | 1.32Å | 1.51Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C32 | C24 | doub | 1.41Å | 1.40Å | Aromatic |
| C29 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | S26 | sing | 1.76Å | 1.69Å | Aromatic |
| S26 | C27 | sing | 1.75Å | 1.74Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.37Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| CL33 | C31 | sing | 1.74Å | 1.83Å | |
| C31 | C32 | sing | 1.37Å | 1.40Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.2° | 119.9° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.4° | 120.1° |
| C1 | C6 | N7 | 120.9° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C9 | 121.5° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C9 | C2 | C3 | 118.7° | 120.1° |
| C2 | C9 | C14 | 118.1° | 119.8° |
| C2 | C9 | C10 | 122.9° | 119.9° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | N8 | 119.4° | 120.0° |
| C5 | C4 | N8 | 120.2° | 119.9° |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C4 | N8 | HN8 | 109.5° | 119.9° |
| C4 | N8 | HN8A | 109.4° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | N7 | 119.7° | 119.9° |
| C6 | N7 | HN7 | 109.5° | 120.0° |
| C6 | N7 | HN7A | 109.5° | 120.0° |
| HN7 | N7 | HN7A | 109.5° | 120.0° |
| HN8 | N8 | HN8A | 109.5° | 120.0° |
| C14 | C9 | C10 | 118.9° | 120.4° |
| C9 | C14 | C13 | 120.4° | 119.7° |
| C9 | C14 | H14 | 119.8° | 120.2° |
| C9 | C10 | C11 | 121.0° | 120.4° |
| C9 | C10 | H10 | 119.5° | 119.8° |
| C11 | C10 | H10 | 119.5° | 119.8° |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C10 | C11 | H11 | 120.5° | 120.0° |
| C12 | C11 | H11 | 120.5° | 120.1° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C11 | C12 | C15 | 132.8° | 133.8° |
| C13 | C12 | C15 | 106.9° | 106.0° |
| C12 | C13 | N17 | 108.6° | 107.1° |
| C12 | C13 | C14 | 120.4° | 119.5° |
| C12 | C15 | C16 | 103.1° | 107.0° |
| C12 | C15 | C18 | 131.3° | 126.5° |
| N17 | C13 | C14 | 131.0° | 133.4° |
| C13 | N17 | C16 | 110.8° | 109.9° |
| C13 | N17 | C22 | 121.8° | 125.0° |
| C13 | C14 | H14 | 119.8° | 120.1° |
| C16 | C15 | C18 | 125.6° | 126.5° |
| C15 | C16 | N17 | 110.7° | 110.0° |
| C15 | C16 | H16 | 124.7° | 125.0° |
| C15 | C18 | C19 | 115.3° | 109.5° |
| C15 | C18 | H18 | 107.6° | 109.4° |
| C15 | C18 | H18A | 107.6° | 109.5° |
| N17 | C16 | H16 | 124.7° | 125.0° |
| C16 | N17 | C22 | 127.4° | 125.1° |
| N17 | C22 | C23 | 114.5° | 109.4° |
| N17 | C22 | H22 | 107.8° | 109.5° |
| N17 | C22 | H22A | 107.8° | 109.5° |
| C19 | C18 | H18 | 107.6° | 109.5° |
| C19 | C18 | H18A | 107.6° | 109.5° |
| C18 | C19 | O20 | 118.9° | 120.0° |
| C18 | C19 | O21 | 118.5° | 120.0° |
| H18 | C18 | H18A | 111.3° | 109.5° |
| O20 | C19 | O21 | 122.6° | 120.0° |
| C19 | O21 | HO21 | 109.5° | 117.0° |
| C23 | C22 | H22 | 107.8° | 109.5° |
| C23 | C22 | H22A | 107.8° | 109.4° |
| C22 | C23 | C24 | 123.6° | 122.5° |
| C22 | C23 | C27 | 125.1° | 122.6° |
| H22 | C22 | H22A | 111.1° | 109.5° |
| C24 | C23 | C27 | 111.3° | 114.9° |
| C23 | C24 | C25 | 110.7° | 111.8° |
| C23 | C24 | C32 | 128.8° | 129.3° |
| C23 | C27 | S26 | 107.6° | 111.4° |
| C23 | C27 | C28 | 134.9° | 124.3° |
| C25 | C24 | C32 | 120.4° | 118.9° |
| C24 | C25 | C29 | 120.7° | 119.8° |
| C24 | C25 | S26 | 114.2° | 109.7° |
| C24 | C32 | C31 | 120.1° | 120.3° |
| C24 | C32 | H32 | 120.0° | 119.9° |
| C29 | C25 | S26 | 125.2° | 130.5° |
| C25 | C29 | C30 | 118.6° | 120.4° |
| C25 | C29 | H29 | 120.7° | 119.8° |
| C25 | S26 | C27 | 96.2° | 92.2° |
| S26 | C27 | C28 | 117.5° | 124.3° |
| C27 | C28 | H28 | 109.5° | 109.4° |
| C27 | C28 | H28A | 109.4° | 109.4° |
| C27 | C28 | H28B | 109.4° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| C30 | C29 | H29 | 120.7° | 119.8° |
| C29 | C30 | C31 | 121.3° | 120.2° |
| C29 | C30 | H30 | 119.4° | 119.9° |
| C31 | C30 | H30 | 119.3° | 119.9° |
| C30 | C31 | CL33 | 121.4° | 119.8° |
| C30 | C31 | C32 | 118.9° | 120.4° |
| CL33 | C31 | C32 | 119.7° | 119.8° |
| C31 | C32 | H32 | 120.0° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C9 | 177.4° | 180.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | N7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| C1 | C6 | N7 | HN7 | 180.0° | 0.0° |
| C1 | C6 | N7 | HN7A | 60.0° | 180.0° |
| C1 | C2 | C9 | C3 | 175.6° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.1° |
| C1 | C2 | C3 | H3 | 178.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | N7 | 179.4° | 180.0° |
| C1 | C2 | C9 | C14 | 26.1° | 179.8° |
| C1 | C2 | C9 | C10 | 157.6° | 0.0° |
| H1 | C1 | C2 | C9 | 2.6° | 0.3° |
| H1 | C1 | C2 | C3 | 178.1° | 179.7° |
| H1 | C1 | C6 | C5 | 179.2° | 179.7° |
| H1 | C1 | C6 | N7 | 0.6° | 0.3° |
| C9 | C2 | C3 | C4 | 177.3° | 180.0° |
| C9 | C2 | C3 | H3 | 2.7° | 0.0° |
| C2 | C9 | C14 | C10 | 176.5° | 179.8° |
| C2 | C9 | C10 | C11 | 178.2° | 180.0° |
| C2 | C9 | C10 | H10 | 1.8° | 0.0° |
| C2 | C9 | C14 | C13 | 178.2° | 179.7° |
| C2 | C9 | C14 | H14 | 1.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N8 | 179.2° | 180.0° |
| C3 | C2 | C9 | C14 | 149.5° | 0.3° |
| C3 | C2 | C9 | C10 | 26.9° | 180.0° |
| C3 | C4 | C5 | N8 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H5 | 179.2° | 179.9° |
| C3 | C4 | N8 | HN8 | 180.0° | 0.0° |
| C3 | C4 | N8 | HN8A | 60.0° | 179.9° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | N8 | 0.8° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.2° | 180.0° |
| C5 | C4 | N8 | HN8 | 0.5° | 179.9° |
| C5 | C4 | N8 | HN8A | 120.5° | 0.0° |
| N8 | C4 | C5 | C6 | 179.7° | 180.0° |
| N8 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | N8 | HN8 | HN8A | 120.0° | 180.0° |
| C5 | C6 | N7 | HN7 | 0.1° | 180.0° |
| C5 | C6 | N7 | HN7A | 120.1° | 0.0° |
| H5 | C5 | C6 | N7 | 0.7° | 0.1° |
| C6 | N7 | HN7 | HN7A | 120.0° | 179.9° |
| C14 | C9 | C10 | C11 | 1.9° | 0.3° |
| C14 | C9 | C10 | H10 | 178.1° | 179.7° |
| C9 | C14 | C13 | C12 | 1.1° | 0.5° |
| C9 | C14 | C13 | N17 | 179.8° | 179.8° |
| C9 | C14 | C13 | H14 | 180.0° | 179.6° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C9 | C10 | C11 | H11 | 178.7° | 180.0° |
| C10 | C9 | C14 | C13 | 1.7° | 0.5° |
| C10 | C9 | C14 | H14 | 178.2° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | C15 | 179.3° | 179.9° |
| H10 | C10 | C11 | C12 | 178.7° | 180.0° |
| H10 | C10 | C11 | H11 | 1.4° | 0.0° |
| C11 | C12 | C13 | C15 | 179.9° | 180.0° |
| C11 | C12 | C13 | N17 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.2° |
| C11 | C12 | C15 | C16 | 179.9° | 180.0° |
| C11 | C12 | C15 | C18 | 0.9° | 0.1° |
| H11 | C11 | C12 | C13 | 179.4° | 180.0° |
| H11 | C11 | C12 | C15 | 0.7° | 0.1° |
| C12 | C13 | N17 | C14 | 179.2° | 179.7° |
| C12 | C13 | C14 | H14 | 178.9° | 179.9° |
| C13 | C12 | C15 | C16 | 0.2° | 0.0° |
| C13 | C12 | C15 | C18 | 179.2° | 180.0° |
| C12 | C13 | N17 | C16 | 0.5° | 0.0° |
| C12 | C13 | N17 | C22 | 179.7° | 180.0° |
| C15 | C12 | C13 | N17 | 0.2° | 0.0° |
| C15 | C12 | C13 | C14 | 179.5° | 179.7° |
| C12 | C15 | C16 | C18 | 179.1° | 180.0° |
| C12 | C15 | C16 | N17 | 0.5° | 0.0° |
| C12 | C15 | C16 | H16 | 179.5° | 180.0° |
| C12 | C15 | C18 | C19 | 51.3° | 85.0° |
| C12 | C15 | C18 | H18 | 171.3° | 155.0° |
| C12 | C15 | C18 | H18A | 68.7° | 35.0° |
| N17 | C13 | C14 | H14 | 0.2° | 0.2° |
| C13 | N17 | C16 | C15 | 0.6° | 0.0° |
| C13 | N17 | C16 | C22 | 179.2° | 179.9° |
| C13 | N17 | C16 | H16 | 179.4° | 180.0° |
| C13 | N17 | C22 | C23 | 159.9° | 174.4° |
| C13 | N17 | C22 | H22 | 39.9° | 65.7° |
| C13 | N17 | C22 | H22A | 80.1° | 54.4° |
| C14 | C13 | N17 | C16 | 179.7° | 179.7° |
| C14 | C13 | N17 | C22 | 1.1° | 0.2° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C22 | 179.8° | 179.9° |
| C16 | C15 | C18 | C19 | 129.9° | 95.0° |
| C16 | C15 | C18 | H18 | 9.9° | 25.0° |
| C16 | C15 | C18 | H18A | 110.1° | 145.0° |
| C18 | C15 | C16 | N17 | 179.6° | 180.0° |
| C18 | C15 | C16 | H16 | 0.4° | 0.0° |
| C15 | C18 | C19 | H18 | 120.0° | 120.0° |
| C15 | C18 | C19 | H18A | 120.0° | 120.0° |
| C15 | C18 | H18 | H18A | 117.6° | 120.0° |
| C15 | C18 | C19 | O20 | 82.6° | 0.0° |
| C15 | C18 | C19 | O21 | 98.1° | 180.0° |
| C16 | N17 | C22 | C23 | 21.0° | 5.7° |
| C16 | N17 | C22 | H22 | 141.0° | 114.2° |
| C16 | N17 | C22 | H22A | 99.0° | 125.7° |
| H16 | C16 | N17 | C22 | 0.2° | 0.1° |
| N17 | C22 | C23 | H22 | 120.0° | 120.0° |
| N17 | C22 | C23 | H22A | 120.0° | 120.0° |
| N17 | C22 | H22 | H22A | 117.9° | 120.1° |
| N17 | C22 | C23 | C24 | 105.2° | 94.5° |
| N17 | C22 | C23 | C27 | 76.6° | 85.9° |
| C19 | C18 | H18 | H18A | 117.6° | 120.0° |
| C18 | C19 | O20 | O21 | 179.2° | 180.0° |
| C18 | C19 | O21 | HO21 | 179.3° | 180.0° |
| H18 | C18 | C19 | O20 | 37.3° | 120.0° |
| H18 | C18 | C19 | O21 | 141.9° | 60.0° |
| H18A | C18 | C19 | O20 | 157.4° | 120.0° |
| H18A | C18 | C19 | O21 | 21.9° | 60.0° |
| O20 | C19 | O21 | HO21 | 0.0° | 0.0° |
| C23 | C22 | H22 | H22A | 117.9° | 120.0° |
| C22 | C23 | C24 | C27 | 178.4° | 179.7° |
| C22 | C23 | C24 | C25 | 179.5° | 179.9° |
| C22 | C23 | C24 | C32 | 2.1° | 0.1° |
| C22 | C23 | C27 | S26 | 179.7° | 179.9° |
| C22 | C23 | C27 | C28 | 1.6° | 0.3° |
| H22 | C22 | C23 | C24 | 134.8° | 25.5° |
| H22 | C22 | C23 | C27 | 43.4° | 154.1° |
| H22A | C22 | C23 | C24 | 14.8° | 145.6° |
| H22A | C22 | C23 | C27 | 163.4° | 34.1° |
| C23 | C24 | C25 | C32 | 178.6° | 180.0° |
| C23 | C24 | C25 | C29 | 179.3° | 180.0° |
| C23 | C24 | C25 | S26 | 0.2° | 0.0° |
| C24 | C23 | C27 | S26 | 1.4° | 0.4° |
| C24 | C23 | C27 | C28 | 180.0° | 180.0° |
| C23 | C24 | C32 | C31 | 179.0° | 180.0° |
| C23 | C24 | C32 | H32 | 1.0° | 0.0° |
| C27 | C23 | C24 | C25 | 1.1° | 0.3° |
| C27 | C23 | C24 | C32 | 179.5° | 179.7° |
| C23 | C27 | S26 | C25 | 1.1° | 0.3° |
| C23 | C27 | S26 | C28 | 178.9° | 179.6° |
| C23 | C27 | C28 | H28 | 178.5° | 175.5° |
| C23 | C27 | C28 | H28A | 58.5° | 55.6° |
| C23 | C27 | C28 | H28B | 61.5° | 64.5° |
| C24 | C25 | C29 | S26 | 179.5° | 180.0° |
| C24 | C25 | S26 | C27 | 0.5° | 0.2° |
| C24 | C25 | C29 | C30 | 0.2° | 0.0° |
| C24 | C25 | C29 | H29 | 179.8° | 179.9° |
| C25 | C24 | C32 | C31 | 0.7° | 0.0° |
| C25 | C24 | C32 | H32 | 179.3° | 180.0° |
| C32 | C24 | C25 | C29 | 0.7° | 0.0° |
| C32 | C24 | C25 | S26 | 178.8° | 180.0° |
| C24 | C32 | C31 | C30 | 0.3° | 0.0° |
| C24 | C32 | C31 | CL33 | 179.8° | 180.0° |
| C24 | C32 | C31 | H32 | 180.0° | 180.0° |
| C29 | C25 | S26 | C27 | 179.9° | 179.8° |
| C25 | C29 | C30 | H29 | 180.0° | 179.9° |
| C25 | C29 | C30 | C31 | 1.2° | 0.0° |
| C25 | C29 | C30 | H30 | 178.7° | 180.0° |
| C25 | S26 | C27 | C28 | 180.0° | 179.9° |
| S26 | C25 | C29 | C30 | 179.8° | 180.0° |
| S26 | C25 | C29 | H29 | 0.3° | 0.1° |
| S26 | C27 | C28 | H28 | 0.0° | 4.9° |
| S26 | C27 | C28 | H28A | 120.0° | 124.8° |
| S26 | C27 | C28 | H28B | 120.0° | 115.1° |
| C27 | C28 | H28 | H28A | 120.0° | 119.9° |
| C27 | C28 | H28 | H28B | 120.0° | 120.0° |
| C27 | C28 | H28A | H28B | 120.0° | 120.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | CL33 | 178.8° | 180.0° |
| C29 | C30 | C31 | C32 | 1.3° | 0.0° |
| H29 | C29 | C30 | C31 | 178.8° | 179.9° |
| H29 | C29 | C30 | H30 | 1.2° | 0.1° |
| C30 | C31 | CL33 | C32 | 179.9° | 180.0° |
| C30 | C31 | C32 | H32 | 179.7° | 180.0° |
| H30 | C30 | C31 | CL33 | 1.2° | 0.0° |
| H30 | C30 | C31 | C32 | 178.7° | 180.0° |
| CL33 | C31 | C32 | H32 | 0.2° | 0.0° |
