1IM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C22 | trip | 1.17Å | 1.20Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | N10 | sing | 1.35Å | 1.40Å | |
| C9 | O11 | doub | 1.21Å | 1.23Å | |
| N10 | C12 | sing | 1.40Å | 1.43Å | |
| C12 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | F19 | sing | 1.40Å | 1.33Å | |
| C18 | F20 | sing | 1.40Å | 1.33Å | |
| C18 | F21 | sing | 1.40Å | 1.34Å | |
| C22 | C23 | sing | 1.43Å | 1.40Å | |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.35Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.36Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| C27 | H42 | sing | 1.08Å | 1.08Å | |
| C28 | H43 | sing | 1.08Å | 1.08Å | |
| C2 | H29 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| N10 | H35 | sing | 0.97Å | 1.00Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C2 | 118.8° | 120.0° |
| C8 | C1 | C6 | 120.8° | 119.9° |
| C1 | C8 | C9 | 115.1° | 109.5° |
| C1 | C8 | H34 | 108.1° | 109.5° |
| C1 | C8 | H33 | 108.0° | 109.5° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C1 | C2 | C3 | 120.1° | 120.3° |
| C1 | C2 | H29 | 120.0° | 119.8° |
| C1 | C6 | C5 | 119.1° | 119.8° |
| C1 | C6 | H32 | 120.5° | 120.1° |
| C2 | C3 | C4 | 120.5° | 120.2° |
| C3 | C2 | H29 | 120.0° | 119.9° |
| C2 | C3 | H30 | 119.7° | 119.9° |
| C3 | C4 | C5 | 119.3° | 119.8° |
| C4 | C3 | H30 | 119.7° | 119.9° |
| C3 | C4 | H31 | 120.4° | 120.1° |
| C4 | C5 | C7 | 119.1° | 120.2° |
| C4 | C5 | C6 | 120.6° | 119.7° |
| C5 | C4 | H31 | 120.4° | 120.1° |
| C7 | C5 | C6 | 120.2° | 120.1° |
| C5 | C7 | C22 | 178.9° | 180.0° |
| C5 | C6 | H32 | 120.5° | 120.1° |
| C7 | C22 | C23 | 178.4° | 180.0° |
| C8 | C9 | N10 | 112.1° | 120.0° |
| C8 | C9 | O11 | 125.4° | 120.0° |
| C9 | C8 | H34 | 108.1° | 109.5° |
| C9 | C8 | H33 | 108.0° | 109.5° |
| N10 | C9 | O11 | 122.6° | 120.0° |
| C9 | N10 | C12 | 128.4° | 120.0° |
| C9 | N10 | H35 | 115.8° | 120.0° |
| N10 | C12 | C17 | 122.9° | 120.1° |
| N10 | C12 | C13 | 117.4° | 120.1° |
| C12 | N10 | H35 | 115.8° | 120.0° |
| C17 | C12 | C13 | 119.5° | 119.8° |
| C12 | C17 | C16 | 118.5° | 120.0° |
| C12 | C17 | H39 | 120.7° | 120.0° |
| C12 | C13 | C14 | 119.4° | 119.9° |
| C12 | C13 | H36 | 120.3° | 120.0° |
| C13 | C14 | C15 | 122.0° | 120.1° |
| C14 | C13 | H36 | 120.3° | 120.1° |
| C13 | C14 | H37 | 119.0° | 119.9° |
| C14 | C15 | C16 | 118.7° | 120.1° |
| C14 | C15 | H38 | 120.7° | 119.9° |
| C15 | C14 | H37 | 119.0° | 120.0° |
| C15 | C16 | C17 | 121.9° | 120.1° |
| C15 | C16 | C18 | 119.6° | 119.9° |
| C16 | C15 | H38 | 120.6° | 120.0° |
| C17 | C16 | C18 | 118.5° | 120.0° |
| C16 | C17 | H39 | 120.8° | 120.0° |
| C16 | C18 | F19 | 119.2° | 109.5° |
| C16 | C18 | F20 | 112.8° | 109.5° |
| C16 | C18 | F21 | 110.1° | 109.5° |
| F19 | C18 | F20 | 106.7° | 109.5° |
| F19 | C18 | F21 | 103.9° | 109.5° |
| F20 | C18 | F21 | 102.6° | 109.4° |
| C22 | C23 | C24 | 120.0° | 120.6° |
| C22 | C23 | C28 | 121.2° | 120.6° |
| C24 | C23 | C28 | 118.8° | 118.9° |
| C23 | C24 | N25 | 122.8° | 120.5° |
| C23 | C24 | H40 | 118.6° | 119.8° |
| C23 | C28 | C27 | 118.5° | 118.2° |
| C23 | C28 | H43 | 120.7° | 120.9° |
| C24 | N25 | C26 | 117.6° | 121.9° |
| N25 | C24 | H40 | 118.6° | 119.7° |
| N25 | C26 | C27 | 123.4° | 121.1° |
| N25 | C26 | H41 | 118.3° | 119.4° |
| C26 | C27 | C28 | 118.9° | 119.3° |
| C27 | C26 | H41 | 118.3° | 119.4° |
| C26 | C27 | H42 | 120.6° | 120.4° |
| C28 | C27 | H42 | 120.6° | 120.3° |
| C27 | C28 | H43 | 120.7° | 120.9° |
| H34 | C8 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C2 | C6 | 179.4° | 179.7° |
| C8 | C1 | C2 | C3 | 179.9° | 180.0° |
| C8 | C1 | C6 | C5 | 179.9° | 179.8° |
| C1 | C8 | C9 | H34 | 120.9° | 120.0° |
| C1 | C8 | C9 | H33 | 120.8° | 120.0° |
| C1 | C8 | C9 | N10 | 124.6° | 180.0° |
| C1 | C8 | C9 | O11 | 55.4° | 0.0° |
| C8 | C1 | C2 | H29 | 0.1° | 0.0° |
| C8 | C1 | C6 | H32 | 0.1° | 0.0° |
| C1 | C8 | H34 | H33 | 117.4° | 120.0° |
| C1 | C2 | C3 | H29 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C2 | C1 | C8 | C9 | 93.9° | 90.0° |
| C1 | C2 | C3 | H30 | 179.4° | 179.9° |
| C2 | C1 | C6 | H32 | 179.5° | 179.7° |
| C2 | C1 | C8 | H34 | 27.0° | 150.0° |
| C2 | C1 | C8 | H33 | 145.3° | 30.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C6 | C5 | C4 | 0.7° | 0.5° |
| C1 | C6 | C5 | C7 | 179.9° | 179.7° |
| C1 | C6 | C5 | H32 | 180.0° | 179.8° |
| C6 | C1 | C8 | C9 | 86.7° | 90.3° |
| C6 | C1 | C2 | H29 | 179.5° | 179.7° |
| C6 | C1 | C8 | H34 | 152.4° | 29.7° |
| C6 | C1 | C8 | H33 | 34.1° | 149.7° |
| C2 | C3 | C4 | H30 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H31 | 179.3° | 179.9° |
| C3 | C4 | C5 | H31 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.2° |
| C4 | C3 | C2 | H29 | 179.4° | 180.0° |
| C4 | C5 | C7 | C6 | 179.2° | 179.8° |
| C4 | C5 | C7 | C22 | 122.8° | 54.4° |
| C5 | C4 | C3 | H30 | 179.2° | 180.0° |
| C4 | C5 | C6 | H32 | 179.3° | 179.7° |
| C5 | C7 | C22 | C23 | 58.5° | 79.4° |
| C7 | C5 | C4 | H31 | 0.0° | 0.0° |
| C7 | C5 | C6 | H32 | 0.1° | 0.1° |
| C6 | C5 | C7 | C22 | 56.5° | 125.5° |
| C6 | C5 | C4 | H31 | 179.2° | 179.8° |
| C7 | C22 | C23 | C24 | 128.7° | 46.3° |
| C7 | C22 | C23 | C28 | 50.5° | 134.0° |
| C8 | C9 | N10 | O11 | 180.0° | 180.0° |
| C8 | C9 | N10 | C12 | 175.9° | 174.8° |
| C9 | C8 | H34 | H33 | 117.4° | 120.0° |
| C8 | C9 | N10 | H35 | 4.0° | 5.3° |
| C9 | N10 | C12 | H35 | 180.0° | 180.0° |
| C9 | N10 | C12 | C17 | 9.9° | 146.7° |
| C9 | N10 | C12 | C13 | 165.8° | 33.3° |
| N10 | C9 | C8 | H34 | 3.8° | 60.0° |
| N10 | C9 | C8 | H33 | 114.6° | 60.0° |
| O11 | C9 | N10 | C12 | 4.1° | 5.2° |
| O11 | C9 | C8 | H34 | 176.2° | 120.0° |
| O11 | C9 | C8 | H33 | 65.4° | 120.0° |
| O11 | C9 | N10 | H35 | 176.0° | 174.7° |
| N10 | C12 | C17 | C13 | 175.6° | 180.0° |
| N10 | C12 | C13 | C14 | 177.3° | 180.0° |
| N10 | C12 | C17 | C16 | 177.2° | 179.5° |
| N10 | C12 | C13 | H36 | 2.7° | 0.2° |
| N10 | C12 | C17 | H39 | 2.8° | 0.3° |
| C17 | C12 | C13 | C14 | 1.5° | 0.0° |
| C12 | C17 | C16 | C15 | 1.2° | 0.8° |
| C12 | C17 | C16 | H39 | 180.0° | 179.2° |
| C12 | C17 | C16 | C18 | 178.5° | 179.2° |
| C17 | C12 | C13 | H36 | 178.5° | 179.7° |
| C17 | C12 | N10 | H35 | 170.1° | 33.2° |
| C12 | C13 | C14 | H36 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.0° | 0.3° |
| C13 | C12 | C17 | C16 | 1.5° | 0.5° |
| C13 | C12 | C17 | H39 | 178.5° | 179.8° |
| C13 | C12 | N10 | H35 | 14.2° | 146.7° |
| C12 | C13 | C14 | H37 | 179.0° | 179.8° |
| C13 | C14 | C15 | H37 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C13 | C14 | C15 | H38 | 179.4° | 179.4° |
| C14 | C15 | C16 | H38 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.7° | 0.5° |
| C14 | C15 | C16 | C18 | 178.0° | 179.5° |
| C15 | C14 | C13 | H36 | 179.0° | 180.0° |
| C15 | C16 | C17 | C18 | 177.3° | 179.9° |
| C15 | C16 | C18 | F19 | 139.1° | 0.1° |
| C15 | C16 | C18 | F20 | 12.8° | 120.0° |
| C15 | C16 | C18 | F21 | 101.1° | 120.0° |
| C15 | C16 | C17 | H39 | 178.8° | 180.0° |
| C16 | C15 | C14 | H37 | 179.4° | 180.0° |
| C17 | C16 | C18 | F19 | 43.6° | 180.0° |
| C17 | C16 | C18 | F20 | 169.8° | 59.9° |
| C17 | C16 | C18 | F21 | 76.3° | 60.1° |
| C17 | C16 | C15 | H38 | 179.3° | 179.9° |
| C16 | C18 | F19 | F20 | 129.1° | 120.1° |
| C16 | C18 | F19 | F21 | 123.0° | 120.0° |
| C16 | C18 | F20 | F21 | 118.5° | 120.0° |
| C18 | C16 | C15 | H38 | 2.0° | 0.0° |
| C18 | C16 | C17 | H39 | 1.5° | 0.1° |
| F19 | C18 | F20 | F21 | 108.8° | 120.0° |
| C22 | C23 | C24 | C28 | 179.2° | 179.7° |
| C22 | C23 | C24 | N25 | 179.7° | 180.0° |
| C22 | C23 | C28 | C27 | 179.5° | 180.0° |
| C22 | C23 | C24 | H40 | 0.3° | 0.0° |
| C22 | C23 | C28 | H43 | 0.5° | 0.0° |
| C23 | C24 | N25 | H40 | 180.0° | 180.0° |
| C23 | C24 | N25 | C26 | 0.3° | 0.0° |
| C24 | C23 | C28 | C27 | 0.3° | 0.2° |
| C24 | C23 | C28 | H43 | 179.7° | 179.7° |
| C28 | C23 | C24 | N25 | 0.5° | 0.2° |
| C23 | C28 | C27 | C26 | 0.1° | 0.0° |
| C23 | C28 | C27 | H43 | 180.0° | 180.0° |
| C28 | C23 | C24 | H40 | 179.5° | 179.7° |
| C23 | C28 | C27 | H42 | 180.0° | 180.0° |
| C24 | N25 | C26 | C27 | 0.1° | 0.2° |
| C24 | N25 | C26 | H41 | 180.0° | 180.0° |
| N25 | C26 | C27 | H41 | 180.0° | 179.8° |
| N25 | C26 | C27 | C28 | 0.2° | 0.2° |
| C26 | N25 | C24 | H40 | 179.7° | 180.0° |
| N25 | C26 | C27 | H42 | 179.8° | 179.8° |
| C26 | C27 | C28 | H42 | 180.0° | 180.0° |
| C26 | C27 | C28 | H43 | 179.9° | 179.9° |
| C28 | C27 | C26 | H41 | 179.9° | 180.0° |
| H36 | C13 | C14 | H37 | 1.0° | 0.0° |
| H38 | C15 | C14 | H37 | 0.6° | 0.6° |
| H41 | C26 | C27 | H42 | 0.1° | 0.0° |
| H42 | C27 | C28 | H43 | 0.0° | 0.0° |
| H29 | C2 | C3 | H30 | 0.6° | 0.1° |
| H30 | C3 | C4 | H31 | 0.8° | 0.0° |
