IG6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N4 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.45Å | Aromatic |
| N6 | C7 | sing | 1.36Å | 1.32Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.44Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | C11 | sing | 1.51Å | 1.49Å | |
| C10 | F12 | sing | 1.40Å | 1.33Å | |
| C10 | F13 | sing | 1.40Å | 1.37Å | |
| C10 | F14 | sing | 1.40Å | 1.36Å | |
| C3 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.35Å | 1.36Å | Aromatic |
| N18 | C19 | sing | 1.37Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | N21 | doub | 1.30Å | 1.35Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.36Å | Aromatic |
| N18 | C22 | sing | 1.46Å | 1.43Å | |
| C20 | C23 | sing | 1.48Å | 1.50Å | |
| C23 | C24 | doub | 1.39Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C1 | H29 | sing | 1.08Å | 1.08Å | |
| C2 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.4° | 120.2° |
| C2 | C1 | C5 | 117.6° | 119.2° |
| C2 | C1 | H29 | 121.2° | 120.4° |
| C1 | C2 | H30 | 119.8° | 119.9° |
| C2 | C3 | N4 | 121.7° | 120.9° |
| C2 | C3 | C15 | 121.6° | 119.5° |
| C3 | C2 | H30 | 119.8° | 119.9° |
| C3 | N4 | N6 | 117.8° | 120.6° |
| N4 | C3 | C15 | 116.6° | 119.6° |
| C1 | C5 | N6 | 119.1° | 119.2° |
| C1 | C5 | N9 | 131.8° | 132.8° |
| C5 | C1 | H29 | 121.2° | 120.4° |
| N4 | N6 | C5 | 123.2° | 120.0° |
| N4 | N6 | C7 | 127.6° | 133.0° |
| C5 | N6 | C7 | 109.2° | 107.1° |
| N6 | C5 | N9 | 109.0° | 108.0° |
| N6 | C7 | C8 | 105.9° | 107.2° |
| N6 | C7 | C11 | 123.5° | 126.4° |
| C7 | C8 | N9 | 109.5° | 108.6° |
| C7 | C8 | C10 | 127.1° | 125.7° |
| C8 | C7 | C11 | 130.6° | 126.4° |
| C5 | N9 | C8 | 106.4° | 109.1° |
| N9 | C8 | C10 | 123.3° | 125.7° |
| C8 | C10 | F12 | 103.7° | 109.5° |
| C8 | C10 | F13 | 111.7° | 109.5° |
| C8 | C10 | F14 | 109.1° | 109.5° |
| C7 | C11 | H33 | 109.5° | 109.5° |
| C7 | C11 | H32 | 109.5° | 109.4° |
| C7 | C11 | H31 | 109.5° | 109.4° |
| F12 | C10 | F13 | 107.5° | 109.5° |
| F12 | C10 | F14 | 107.7° | 109.4° |
| F13 | C10 | F14 | 116.3° | 109.5° |
| C3 | C15 | C16 | 106.3° | 109.4° |
| C3 | C15 | H35 | 110.3° | 109.5° |
| C3 | C15 | H34 | 110.2° | 109.5° |
| C15 | C16 | C17 | 107.4° | 109.5° |
| C16 | C15 | H35 | 110.3° | 109.5° |
| C16 | C15 | H34 | 110.3° | 109.5° |
| C15 | C16 | H36 | 110.0° | 109.5° |
| C15 | C16 | H37 | 110.0° | 109.4° |
| C16 | C17 | N18 | 122.5° | 125.5° |
| C16 | C17 | N21 | 126.3° | 125.6° |
| C17 | C16 | H36 | 110.0° | 109.5° |
| C17 | C16 | H37 | 110.0° | 109.5° |
| C17 | N18 | C19 | 107.1° | 107.4° |
| N18 | C17 | N21 | 111.2° | 109.0° |
| C17 | N18 | C22 | 123.9° | 126.3° |
| N18 | C19 | C20 | 107.0° | 106.7° |
| C19 | N18 | C22 | 129.0° | 126.3° |
| N18 | C19 | H38 | 126.5° | 126.6° |
| C19 | C20 | N21 | 110.5° | 107.7° |
| C19 | C20 | C23 | 125.9° | 126.2° |
| C20 | C19 | H38 | 126.5° | 126.6° |
| C17 | N21 | C20 | 104.2° | 109.2° |
| N21 | C20 | C23 | 123.4° | 126.2° |
| N18 | C22 | H39 | 109.5° | 109.5° |
| N18 | C22 | H41 | 109.5° | 109.5° |
| N18 | C22 | H40 | 109.5° | 109.5° |
| C20 | C23 | C24 | 118.1° | 120.1° |
| C20 | C23 | C28 | 120.4° | 120.1° |
| C23 | C24 | C25 | 120.9° | 119.8° |
| C24 | C23 | C28 | 121.1° | 119.8° |
| C23 | C24 | H42 | 119.5° | 120.1° |
| C24 | C25 | C26 | 118.7° | 120.1° |
| C25 | C24 | H42 | 119.6° | 120.0° |
| C24 | C25 | H43 | 120.6° | 119.9° |
| C25 | C26 | C27 | 120.2° | 120.2° |
| C26 | C25 | H43 | 120.7° | 120.0° |
| C25 | C26 | H44 | 119.9° | 119.9° |
| C26 | C27 | C28 | 120.3° | 120.1° |
| C27 | C26 | H44 | 119.9° | 119.9° |
| C26 | C27 | H45 | 119.8° | 119.9° |
| C23 | C28 | C27 | 118.6° | 119.9° |
| C23 | C28 | H46 | 120.7° | 120.1° |
| C28 | C27 | H45 | 119.9° | 119.9° |
| C27 | C28 | H46 | 120.7° | 120.0° |
| H33 | C11 | H32 | 109.4° | 109.5° |
| H33 | C11 | H31 | 109.4° | 109.5° |
| H32 | C11 | H31 | 109.4° | 109.5° |
| H35 | C15 | H34 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.5° | 109.5° |
| H39 | C22 | H41 | 109.5° | 109.5° |
| H39 | C22 | H40 | 109.5° | 109.5° |
| H41 | C22 | H40 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H30 | 180.0° | 179.9° |
| C1 | C2 | C3 | N4 | 3.7° | 0.0° |
| C2 | C1 | C5 | H29 | 180.0° | 179.7° |
| C2 | C1 | C5 | N6 | 3.6° | 0.0° |
| C2 | C1 | C5 | N9 | 179.8° | 180.0° |
| C1 | C2 | C3 | C15 | 177.5° | 180.0° |
| C2 | C3 | N4 | C15 | 178.9° | 180.0° |
| C3 | C2 | C1 | C5 | 4.1° | 0.0° |
| C2 | C3 | N4 | N6 | 2.6° | 0.1° |
| C2 | C3 | C15 | C16 | 88.8° | 180.0° |
| C2 | C3 | C15 | H35 | 151.7° | 60.0° |
| C2 | C3 | C15 | H34 | 30.7° | 60.1° |
| C3 | C2 | C1 | H29 | 175.9° | 179.7° |
| C3 | N4 | N6 | C5 | 2.1° | 0.1° |
| C3 | N4 | N6 | C7 | 179.2° | 179.9° |
| N4 | C3 | C15 | C16 | 90.1° | 0.0° |
| N4 | C3 | C15 | H35 | 29.4° | 120.0° |
| N4 | C3 | C15 | H34 | 150.4° | 120.0° |
| N4 | C3 | C2 | H30 | 176.3° | 180.0° |
| C1 | C5 | N6 | N4 | 2.7° | 0.0° |
| C1 | C5 | N6 | N9 | 177.0° | 180.0° |
| C1 | C5 | N6 | C7 | 178.4° | 180.0° |
| C1 | C5 | N9 | C8 | 176.6° | 180.0° |
| C5 | C1 | C2 | H30 | 175.9° | 179.9° |
| N4 | N6 | C5 | C7 | 179.0° | 180.0° |
| N4 | N6 | C7 | C8 | 179.2° | 180.0° |
| N4 | N6 | C5 | N9 | 179.7° | 180.0° |
| N4 | N6 | C7 | C11 | 0.1° | 0.0° |
| N6 | N4 | C3 | C15 | 178.6° | 180.0° |
| C5 | N6 | C7 | C8 | 1.9° | 0.0° |
| N6 | C5 | N9 | C8 | 0.1° | 0.0° |
| C5 | N6 | C7 | C11 | 179.0° | 180.0° |
| N6 | C5 | C1 | H29 | 176.4° | 179.7° |
| N6 | C7 | C8 | C11 | 179.0° | 179.9° |
| C7 | N6 | C5 | N9 | 1.3° | 0.0° |
| N6 | C7 | C8 | N9 | 1.9° | 0.1° |
| N6 | C7 | C8 | C10 | 179.0° | 179.9° |
| N6 | C7 | C11 | H33 | 90.5° | 90.0° |
| N6 | C7 | C11 | H32 | 149.5° | 150.0° |
| N6 | C7 | C11 | H31 | 29.5° | 30.0° |
| C7 | C8 | N9 | C5 | 1.1° | 0.0° |
| C7 | C8 | N9 | C10 | 177.2° | 179.9° |
| C7 | C8 | C10 | F12 | 143.7° | 90.0° |
| C7 | C8 | C10 | F13 | 28.3° | 149.9° |
| C7 | C8 | C10 | F14 | 101.7° | 29.9° |
| C8 | C7 | C11 | H33 | 90.7° | 90.0° |
| C8 | C7 | C11 | H32 | 29.3° | 30.0° |
| C8 | C7 | C11 | H31 | 149.3° | 150.0° |
| C5 | N9 | C8 | C10 | 178.3° | 179.9° |
| N9 | C5 | C1 | H29 | 0.2° | 0.3° |
| N9 | C8 | C7 | C11 | 179.1° | 180.0° |
| N9 | C8 | C10 | F12 | 39.6° | 90.1° |
| N9 | C8 | C10 | F13 | 155.0° | 29.9° |
| N9 | C8 | C10 | F14 | 75.0° | 149.9° |
| C10 | C8 | C7 | C11 | 2.1° | 0.1° |
| C8 | C10 | F12 | F13 | 118.4° | 120.0° |
| C8 | C10 | F12 | F14 | 115.6° | 120.0° |
| C8 | C10 | F13 | F14 | 126.1° | 120.0° |
| C7 | C11 | H33 | H32 | 120.0° | 119.9° |
| C7 | C11 | H33 | H31 | 120.0° | 120.0° |
| C7 | C11 | H32 | H31 | 120.0° | 120.0° |
| F12 | C10 | F13 | F14 | 120.8° | 120.0° |
| C3 | C15 | C16 | H35 | 119.5° | 120.0° |
| C3 | C15 | C16 | H34 | 119.5° | 120.0° |
| C3 | C15 | C16 | C17 | 164.0° | 180.0° |
| C3 | C15 | H35 | H34 | 121.4° | 120.0° |
| C3 | C15 | C16 | H36 | 44.4° | 60.0° |
| C3 | C15 | C16 | H37 | 76.3° | 60.0° |
| C15 | C3 | C2 | H30 | 2.5° | 0.1° |
| C15 | C16 | C17 | H36 | 119.7° | 120.0° |
| C15 | C16 | C17 | H37 | 119.7° | 119.9° |
| C15 | C16 | C17 | N18 | 134.4° | 90.0° |
| C15 | C16 | C17 | N21 | 47.9° | 90.3° |
| C16 | C15 | H35 | H34 | 121.5° | 120.0° |
| C15 | C16 | H36 | H37 | 121.0° | 120.0° |
| C16 | C17 | N18 | N21 | 178.0° | 179.7° |
| C16 | C17 | N18 | C19 | 179.3° | 180.0° |
| C16 | C17 | N21 | C20 | 178.9° | 180.0° |
| C16 | C17 | N18 | C22 | 1.5° | 0.0° |
| C17 | C16 | C15 | H35 | 76.4° | 60.1° |
| C17 | C16 | C15 | H34 | 44.6° | 60.0° |
| C17 | C16 | H36 | H37 | 120.9° | 120.0° |
| C17 | N18 | C19 | C22 | 177.7° | 180.0° |
| C17 | N18 | C19 | C20 | 3.1° | 0.1° |
| N18 | C17 | N21 | C20 | 1.0° | 0.3° |
| N18 | C17 | C16 | H36 | 14.7° | 30.0° |
| N18 | C17 | C16 | H37 | 105.9° | 150.1° |
| C17 | N18 | C19 | H38 | 176.9° | 179.8° |
| C17 | N18 | C22 | H39 | 180.0° | 90.0° |
| C17 | N18 | C22 | H41 | 60.0° | 150.0° |
| C17 | N18 | C22 | H40 | 60.0° | 30.0° |
| N18 | C19 | C20 | H38 | 180.0° | 179.9° |
| C19 | N18 | C17 | N21 | 2.6° | 0.2° |
| N18 | C19 | C20 | N21 | 2.6° | 0.1° |
| N18 | C19 | C20 | C23 | 176.7° | 180.0° |
| C19 | N18 | C22 | H39 | 2.7° | 90.0° |
| C19 | N18 | C22 | H41 | 117.3° | 30.0° |
| C19 | N18 | C22 | H40 | 122.7° | 150.0° |
| C19 | C20 | N21 | C17 | 1.0° | 0.2° |
| C19 | C20 | N21 | C23 | 174.2° | 179.9° |
| C20 | C19 | N18 | C22 | 179.2° | 179.9° |
| C19 | C20 | C23 | C24 | 174.7° | 180.0° |
| C19 | C20 | C23 | C28 | 2.4° | 0.4° |
| N21 | C17 | N18 | C22 | 179.6° | 179.8° |
| C17 | N21 | C20 | C23 | 175.2° | 179.9° |
| N21 | C17 | C16 | H36 | 167.6° | 149.7° |
| N21 | C17 | C16 | H37 | 71.8° | 29.6° |
| N21 | C20 | C23 | C24 | 1.4° | 0.1° |
| N21 | C20 | C23 | C28 | 170.9° | 179.7° |
| N21 | C20 | C19 | H38 | 177.4° | 180.0° |
| C22 | N18 | C19 | H38 | 0.8° | 0.2° |
| N18 | C22 | H39 | H41 | 120.0° | 120.0° |
| N18 | C22 | H39 | H40 | 120.0° | 120.0° |
| N18 | C22 | H41 | H40 | 120.0° | 120.0° |
| C20 | C23 | C24 | C28 | 172.3° | 179.7° |
| C20 | C23 | C24 | C25 | 176.0° | 180.0° |
| C20 | C23 | C28 | C27 | 177.7° | 179.7° |
| C23 | C20 | C19 | H38 | 3.3° | 0.1° |
| C20 | C23 | C24 | H42 | 4.0° | 0.1° |
| C20 | C23 | C28 | H46 | 2.3° | 0.0° |
| C23 | C24 | C25 | H42 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.3° | 0.0° |
| C24 | C23 | C28 | C27 | 5.6° | 0.6° |
| C23 | C24 | C25 | H43 | 178.7° | 179.9° |
| C24 | C23 | C28 | H46 | 174.4° | 179.7° |
| C24 | C25 | C26 | H43 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.8° | 0.0° |
| C25 | C24 | C23 | C28 | 3.8° | 0.3° |
| C24 | C25 | C26 | H44 | 179.2° | 180.0° |
| C25 | C26 | C27 | H44 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 2.8° | 0.3° |
| C26 | C25 | C24 | H42 | 178.7° | 180.0° |
| C25 | C26 | C27 | H45 | 177.2° | 180.0° |
| C26 | C27 | C28 | C23 | 5.1° | 0.6° |
| C26 | C27 | C28 | H45 | 180.0° | 179.7° |
| C27 | C26 | C25 | H43 | 179.2° | 180.0° |
| C26 | C27 | C28 | H46 | 174.9° | 179.7° |
| C23 | C28 | C27 | H46 | 180.0° | 179.7° |
| C28 | C23 | C24 | H42 | 176.2° | 179.7° |
| C23 | C28 | C27 | H45 | 175.0° | 179.7° |
| C28 | C27 | C26 | H44 | 177.2° | 179.7° |
| H33 | C11 | H32 | H31 | 119.9° | 120.1° |
| H35 | C15 | C16 | H36 | 163.9° | 60.0° |
| H35 | C15 | C16 | H37 | 43.2° | 180.0° |
| H34 | C15 | C16 | H36 | 75.1° | 179.9° |
| H34 | C15 | C16 | H37 | 164.3° | 59.9° |
| H39 | C22 | H41 | H40 | 120.0° | 120.0° |
| H42 | C24 | C25 | H43 | 1.3° | 0.0° |
| H43 | C25 | C26 | H44 | 0.8° | 0.1° |
| H44 | C26 | C27 | H45 | 2.7° | 0.0° |
| H45 | C27 | C28 | H46 | 5.0° | 0.0° |
| H29 | C1 | C2 | H30 | 4.1° | 0.3° |
