61I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C1 | C4 | sing | 1.54Å | 1.53Å | |
| C1 | C16 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.48Å | 1.53Å | |
| N3 | C4 | sing | 1.48Å | 1.52Å | |
| N3 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C6 | C10 | sing | 1.54Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C14 | sing | 1.39Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | CL15 | sing | 1.74Å | 1.68Å | |
| C16 | N17 | sing | 1.46Å | 1.43Å | |
| N17 | C18 | sing | 1.38Å | 1.37Å | |
| C18 | C19 | doub | 1.37Å | 1.33Å | |
| C18 | C24 | sing | 1.47Å | 1.49Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | |
| C20 | O21 | doub | 1.22Å | 1.20Å | |
| C20 | O22 | sing | 1.34Å | 1.38Å | |
| O22 | C23 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.29Å | |
| C26 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.09Å | 1.10Å | |
| C11 | H42 | sing | 1.08Å | 1.08Å | |
| C16 | H45 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | sing | 1.09Å | 1.10Å | |
| C19 | H47 | sing | 1.08Å | 1.08Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H43 | sing | 1.08Å | 1.08Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.08Å | 1.08Å | |
| C4 | H34 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H36 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.09Å | 1.10Å | |
| C6 | H37 | sing | 1.09Å | 1.10Å | |
| C7 | H39 | sing | 1.09Å | 1.10Å | |
| C7 | H38 | sing | 1.09Å | 1.10Å | |
| N17 | H46 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 88.2° | 86.4° |
| C2 | C1 | C16 | 112.6° | 113.8° |
| C1 | C2 | N3 | 90.3° | 86.2° |
| C2 | C1 | H30 | 112.6° | 113.7° |
| C1 | C2 | H31 | 114.0° | 113.8° |
| C1 | C2 | H32 | 114.0° | 113.8° |
| C4 | C1 | C16 | 115.2° | 113.7° |
| C1 | C4 | N3 | 91.6° | 86.1° |
| C4 | C1 | H30 | 112.9° | 113.7° |
| C1 | C4 | H34 | 113.7° | 113.8° |
| C1 | C4 | H33 | 113.8° | 113.8° |
| C1 | C16 | N17 | 100.2° | 109.5° |
| C1 | C16 | H45 | 111.7° | 109.5° |
| C1 | C16 | H44 | 111.8° | 109.5° |
| C16 | C1 | H30 | 113.0° | 113.0° |
| C2 | N3 | C4 | 89.7° | 90.8° |
| C2 | N3 | C5 | 117.6° | 111.0° |
| N3 | C2 | H31 | 114.0° | 113.8° |
| N3 | C2 | H32 | 114.0° | 113.8° |
| C4 | N3 | C5 | 111.4° | 111.0° |
| N3 | C4 | H34 | 113.7° | 113.7° |
| N3 | C4 | H33 | 113.7° | 113.9° |
| N3 | C5 | C6 | 114.7° | 109.5° |
| N3 | C5 | H36 | 108.1° | 109.5° |
| N3 | C5 | H35 | 108.1° | 109.5° |
| C5 | C6 | C7 | 113.7° | 110.8° |
| C5 | C6 | C10 | 114.7° | 110.8° |
| C6 | C5 | H36 | 108.2° | 109.5° |
| C6 | C5 | H35 | 108.2° | 109.5° |
| C5 | C6 | H37 | 108.2° | 110.7° |
| C7 | C6 | C10 | 103.5° | 102.4° |
| C6 | C7 | C8 | 99.8° | 105.2° |
| C7 | C6 | H37 | 108.3° | 110.9° |
| C6 | C7 | H39 | 111.8° | 110.3° |
| C6 | C7 | H38 | 111.8° | 110.3° |
| C6 | C10 | C9 | 100.3° | 105.2° |
| C6 | C10 | H40 | 111.7° | 110.3° |
| C6 | C10 | H41 | 111.7° | 110.3° |
| C10 | C6 | H37 | 108.2° | 110.8° |
| C7 | C8 | C9 | 112.0° | 109.7° |
| C7 | C8 | C14 | 130.0° | 131.3° |
| C8 | C7 | H39 | 111.8° | 110.3° |
| C8 | C7 | H38 | 111.9° | 110.3° |
| C9 | C8 | C14 | 118.0° | 119.0° |
| C8 | C9 | C10 | 109.2° | 109.7° |
| C8 | C9 | C11 | 120.6° | 118.6° |
| C8 | C14 | N13 | 125.3° | 120.7° |
| C8 | C14 | CL15 | 117.3° | 119.6° |
| C10 | C9 | C11 | 130.2° | 131.6° |
| C9 | C10 | H40 | 111.7° | 110.3° |
| C9 | C10 | H41 | 111.7° | 110.3° |
| C9 | C11 | C12 | 116.8° | 119.1° |
| C9 | C11 | H42 | 121.6° | 120.4° |
| C11 | C12 | N13 | 123.8° | 120.7° |
| C12 | C11 | H42 | 121.6° | 120.4° |
| C11 | C12 | H43 | 118.1° | 119.6° |
| C12 | N13 | C14 | 115.6° | 121.9° |
| N13 | C12 | H43 | 118.1° | 119.7° |
| N13 | C14 | CL15 | 117.4° | 119.7° |
| C16 | N17 | C18 | 132.4° | 120.0° |
| N17 | C16 | H45 | 111.8° | 109.5° |
| N17 | C16 | H44 | 111.7° | 109.5° |
| C16 | N17 | H46 | 103.5° | 120.1° |
| N17 | C18 | C19 | 112.4° | 121.0° |
| N17 | C18 | C24 | 129.6° | 121.1° |
| C18 | N17 | H46 | 103.5° | 119.9° |
| C19 | C18 | C24 | 118.0° | 117.9° |
| C18 | C19 | C20 | 123.9° | 119.7° |
| C18 | C19 | H47 | 118.0° | 120.1° |
| C18 | C24 | C23 | 115.4° | 118.9° |
| C18 | C24 | C25 | 127.6° | 121.0° |
| C19 | C20 | O21 | 125.7° | 119.1° |
| C19 | C20 | O22 | 119.4° | 121.8° |
| C20 | C19 | H47 | 118.0° | 120.1° |
| O21 | C20 | O22 | 114.9° | 119.1° |
| C20 | O22 | C23 | 119.3° | 121.7° |
| O22 | C23 | C24 | 123.9° | 119.9° |
| O22 | C23 | C29 | 112.1° | 120.7° |
| C24 | C23 | C29 | 124.0° | 119.5° |
| C23 | C24 | C25 | 117.0° | 120.1° |
| C23 | C29 | C28 | 118.7° | 120.0° |
| C23 | C29 | H50 | 120.6° | 120.0° |
| C24 | C25 | C26 | 117.7° | 119.6° |
| C24 | C25 | H48 | 121.1° | 120.2° |
| C25 | C26 | F27 | 119.6° | 119.9° |
| C25 | C26 | C28 | 124.1° | 120.2° |
| C26 | C25 | H48 | 121.1° | 120.1° |
| F27 | C26 | C28 | 116.3° | 119.9° |
| C26 | C28 | C29 | 118.5° | 120.6° |
| C26 | C28 | H49 | 120.7° | 119.7° |
| C29 | C28 | H49 | 120.7° | 119.7° |
| C28 | C29 | H50 | 120.7° | 120.0° |
| H40 | C10 | H41 | 109.5° | 110.3° |
| H45 | C16 | H44 | 109.5° | 109.4° |
| H31 | C2 | H32 | 109.5° | 113.0° |
| H34 | C4 | H33 | 109.5° | 112.9° |
| H36 | C5 | H35 | 109.4° | 109.4° |
| H39 | C7 | H38 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C16 | 114.2° | 114.4° |
| C2 | C1 | C4 | H30 | 113.9° | 114.4° |
| C2 | C1 | C16 | H30 | 129.0° | 131.6° |
| C1 | C2 | N3 | H31 | 116.6° | 114.3° |
| C1 | C2 | N3 | H32 | 116.6° | 114.3° |
| C2 | C1 | C4 | N3 | 3.8° | 23.7° |
| C1 | C2 | N3 | C5 | 110.3° | 137.6° |
| C2 | C1 | C16 | N17 | 60.1° | 175.0° |
| C2 | C1 | C16 | H45 | 58.4° | 55.0° |
| C2 | C1 | C16 | H44 | 178.6° | 65.0° |
| C1 | C2 | H31 | H32 | 129.1° | 131.7° |
| C2 | C1 | C4 | H34 | 120.7° | 90.6° |
| C2 | C1 | C4 | H33 | 113.1° | 138.2° |
| C4 | C1 | C16 | H30 | 131.9° | 131.6° |
| C1 | C4 | N3 | H34 | 116.9° | 114.3° |
| C1 | C4 | N3 | H33 | 116.9° | 114.3° |
| C1 | C4 | N3 | C5 | 115.8° | 137.6° |
| C4 | C1 | C16 | N17 | 159.2° | 88.2° |
| C4 | C1 | C16 | H45 | 40.8° | 151.7° |
| C4 | C1 | C16 | H44 | 82.3° | 31.8° |
| C4 | C1 | C2 | H31 | 112.8° | 138.0° |
| C4 | C1 | C2 | H32 | 120.4° | 90.6° |
| C1 | C4 | H34 | H33 | 128.5° | 131.7° |
| C16 | C1 | C2 | N3 | 120.4° | 90.6° |
| C16 | C1 | C4 | N3 | 118.0° | 90.7° |
| C1 | C16 | N17 | H45 | 118.5° | 120.0° |
| C1 | C16 | N17 | H44 | 118.5° | 120.0° |
| C1 | C16 | N17 | C18 | 128.0° | 180.0° |
| C1 | C16 | H45 | H44 | 124.3° | 120.0° |
| C16 | C1 | C2 | H31 | 3.8° | 23.7° |
| C16 | C1 | C2 | H32 | 123.0° | 155.0° |
| C16 | C1 | C4 | H34 | 125.1° | 155.0° |
| C16 | C1 | C4 | H33 | 1.1° | 23.8° |
| C1 | C16 | N17 | H46 | 5.1° | 0.0° |
| C2 | N3 | C4 | C5 | 119.7° | 112.9° |
| C2 | N3 | C5 | C6 | 90.5° | 170.0° |
| N3 | C2 | C1 | H30 | 110.4° | 138.1° |
| N3 | C2 | H31 | H32 | 129.1° | 131.7° |
| C2 | N3 | C4 | H34 | 120.7° | 89.6° |
| C2 | N3 | C4 | H33 | 113.0° | 139.0° |
| C2 | N3 | C5 | H36 | 30.3° | 70.0° |
| C2 | N3 | C5 | H35 | 148.7° | 50.0° |
| C4 | N3 | C5 | C6 | 168.1° | 90.6° |
| N3 | C4 | C1 | H30 | 110.1° | 138.1° |
| C4 | N3 | C2 | H31 | 112.8° | 139.0° |
| C4 | N3 | C2 | H32 | 120.4° | 89.6° |
| N3 | C4 | H34 | H33 | 128.5° | 131.8° |
| C4 | N3 | C5 | H36 | 71.1° | 29.4° |
| C4 | N3 | C5 | H35 | 47.3° | 149.4° |
| N3 | C5 | C6 | H36 | 120.8° | 120.0° |
| N3 | C5 | C6 | H35 | 120.8° | 120.0° |
| N3 | C5 | C6 | C7 | 116.7° | 66.4° |
| N3 | C5 | C6 | C10 | 2.0° | 179.5° |
| C5 | N3 | C2 | H31 | 133.1° | 108.1° |
| C5 | N3 | C2 | H32 | 6.3° | 23.2° |
| C5 | N3 | C4 | H34 | 1.0° | 23.2° |
| C5 | N3 | C4 | H33 | 127.3° | 108.1° |
| N3 | C5 | H36 | H35 | 117.6° | 120.0° |
| N3 | C5 | C6 | H37 | 122.9° | 57.1° |
| C5 | C6 | C7 | C10 | 125.0° | 118.3° |
| C5 | C6 | C7 | H37 | 120.3° | 123.4° |
| C5 | C6 | C10 | H37 | 120.8° | 123.4° |
| C5 | C6 | C7 | C8 | 161.5° | 144.4° |
| C5 | C6 | C10 | C9 | 161.2° | 144.4° |
| C5 | C6 | C10 | H40 | 42.7° | 25.5° |
| C5 | C6 | C10 | H41 | 80.3° | 96.6° |
| C6 | C5 | H36 | H35 | 117.6° | 119.9° |
| C5 | C6 | C7 | H39 | 80.1° | 96.6° |
| C5 | C6 | C7 | H38 | 43.0° | 25.5° |
| C7 | C6 | C10 | H37 | 114.8° | 118.4° |
| C6 | C7 | C8 | H39 | 118.4° | 119.0° |
| C6 | C7 | C8 | H38 | 118.4° | 118.9° |
| C6 | C7 | C8 | C9 | 23.3° | 17.0° |
| C6 | C7 | C8 | C14 | 156.6° | 163.0° |
| C7 | C6 | C10 | C9 | 36.8° | 26.2° |
| C7 | C6 | C10 | H40 | 81.7° | 92.8° |
| C7 | C6 | C10 | H41 | 155.3° | 145.1° |
| C7 | C6 | C5 | H36 | 122.5° | 173.5° |
| C7 | C6 | C5 | H35 | 4.0° | 53.6° |
| C6 | C7 | H39 | H38 | 124.5° | 122.1° |
| C10 | C6 | C7 | C8 | 36.5° | 26.1° |
| C6 | C10 | C9 | C8 | 23.2° | 17.1° |
| C6 | C10 | C9 | H40 | 118.5° | 119.0° |
| C6 | C10 | C9 | H41 | 118.5° | 119.0° |
| C6 | C10 | C9 | C11 | 156.7° | 162.9° |
| C6 | C10 | H40 | H41 | 124.2° | 122.1° |
| C10 | C6 | C5 | H36 | 118.8° | 60.5° |
| C10 | C6 | C5 | H35 | 122.8° | 59.4° |
| C10 | C6 | C7 | H39 | 154.9° | 145.1° |
| C10 | C6 | C7 | H38 | 82.0° | 92.8° |
| C7 | C8 | C9 | C14 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | C11 | 179.9° | 180.0° |
| C7 | C8 | C14 | N13 | 179.9° | 180.0° |
| C7 | C8 | C14 | CL15 | 0.4° | 0.0° |
| C8 | C7 | C6 | H37 | 78.2° | 92.2° |
| C8 | C7 | H39 | H38 | 124.5° | 122.1° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C11 | C12 | 0.2° | 0.1° |
| C9 | C8 | C14 | N13 | 0.1° | 0.0° |
| C9 | C8 | C14 | CL15 | 179.6° | 179.9° |
| C8 | C9 | C10 | H40 | 95.3° | 101.9° |
| C8 | C9 | C10 | H41 | 141.7° | 136.1° |
| C8 | C9 | C11 | H42 | 179.8° | 180.0° |
| C9 | C8 | C7 | H39 | 141.7° | 136.0° |
| C9 | C8 | C7 | H38 | 95.1° | 101.9° |
| C14 | C8 | C9 | C10 | 180.0° | 180.0° |
| C14 | C8 | C9 | C11 | 0.1° | 0.0° |
| C8 | C14 | N13 | C12 | 0.1° | 0.1° |
| C8 | C14 | N13 | CL15 | 179.7° | 179.9° |
| C14 | C8 | C7 | H39 | 38.2° | 44.0° |
| C14 | C8 | C7 | H38 | 84.9° | 78.1° |
| C10 | C9 | C11 | C12 | 180.0° | 179.9° |
| C9 | C10 | H40 | H41 | 124.3° | 122.1° |
| C10 | C9 | C11 | H42 | 0.1° | 0.0° |
| C9 | C10 | C6 | H37 | 78.0° | 92.2° |
| C9 | C11 | C12 | H42 | 180.0° | 179.9° |
| C9 | C11 | C12 | N13 | 0.3° | 0.1° |
| C11 | C9 | C10 | H40 | 84.8° | 78.1° |
| C11 | C9 | C10 | H41 | 38.2° | 43.9° |
| C9 | C11 | C12 | H43 | 179.8° | 180.0° |
| C11 | C12 | N13 | H43 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 0.2° | 0.1° |
| C12 | N13 | C14 | CL15 | 179.6° | 180.0° |
| N13 | C12 | C11 | H42 | 179.7° | 180.0° |
| C14 | N13 | C12 | H43 | 179.8° | 180.0° |
| C16 | N17 | C18 | H46 | 122.9° | 180.0° |
| C16 | N17 | C18 | C19 | 178.3° | 0.0° |
| C16 | N17 | C18 | C24 | 3.9° | 179.7° |
| N17 | C16 | H45 | H44 | 124.4° | 120.0° |
| N17 | C16 | C1 | H30 | 68.9° | 43.4° |
| N17 | C18 | C19 | C24 | 178.1° | 179.7° |
| N17 | C18 | C19 | C20 | 179.3° | 179.7° |
| N17 | C18 | C24 | C23 | 178.8° | 179.7° |
| N17 | C18 | C24 | C25 | 2.2° | 0.2° |
| C18 | N17 | C16 | H45 | 113.6° | 60.0° |
| C18 | N17 | C16 | H44 | 9.5° | 60.0° |
| N17 | C18 | C19 | H47 | 0.7° | 0.3° |
| C18 | C19 | C20 | H47 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.8° | 180.0° |
| C18 | C19 | C20 | O22 | 0.5° | 0.0° |
| C19 | C18 | C24 | C23 | 1.0° | 0.0° |
| C19 | C18 | C24 | C25 | 179.9° | 180.0° |
| C19 | C18 | N17 | H46 | 55.4° | 180.0° |
| C24 | C18 | C19 | C20 | 1.2° | 0.0° |
| C18 | C24 | C23 | O22 | 0.2° | 0.0° |
| C18 | C24 | C23 | C25 | 179.2° | 180.0° |
| C18 | C24 | C23 | C29 | 179.4° | 179.9° |
| C18 | C24 | C25 | C26 | 179.7° | 179.9° |
| C24 | C18 | C19 | H47 | 178.8° | 180.0° |
| C18 | C24 | C25 | H48 | 0.3° | 0.0° |
| C24 | C18 | N17 | H46 | 126.8° | 0.3° |
| C19 | C20 | O21 | O22 | 179.7° | 180.0° |
| C19 | C20 | O22 | C23 | 0.4° | 0.0° |
| O21 | C20 | O22 | C23 | 179.3° | 180.0° |
| O21 | C20 | C19 | H47 | 0.2° | 0.0° |
| C20 | O22 | C23 | C24 | 0.5° | 0.0° |
| C20 | O22 | C23 | C29 | 179.9° | 179.9° |
| O22 | C20 | C19 | H47 | 179.5° | 180.0° |
| O22 | C23 | C24 | C29 | 179.6° | 179.9° |
| O22 | C23 | C24 | C25 | 179.4° | 180.0° |
| O22 | C23 | C29 | C28 | 179.9° | 180.0° |
| O22 | C23 | C29 | H50 | 0.1° | 0.1° |
| C23 | C24 | C25 | C26 | 0.7° | 0.0° |
| C24 | C23 | C29 | C28 | 0.4° | 0.1° |
| C23 | C24 | C25 | H48 | 179.4° | 180.0° |
| C24 | C23 | C29 | H50 | 179.6° | 180.0° |
| C29 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C29 | C28 | C26 | 0.6° | 0.1° |
| C23 | C29 | C28 | H50 | 180.0° | 179.9° |
| C23 | C29 | C28 | H49 | 179.5° | 180.0° |
| C24 | C25 | C26 | H48 | 180.0° | 179.9° |
| C24 | C25 | C26 | F27 | 179.3° | 180.0° |
| C24 | C25 | C26 | C28 | 0.6° | 0.0° |
| C25 | C26 | F27 | C28 | 179.9° | 180.0° |
| C25 | C26 | C28 | C29 | 0.1° | 0.1° |
| C25 | C26 | C28 | H49 | 179.9° | 180.0° |
| F27 | C26 | C28 | C29 | 179.9° | 180.0° |
| F27 | C26 | C25 | H48 | 0.7° | 0.1° |
| F27 | C26 | C28 | H49 | 0.1° | 0.0° |
| C26 | C28 | C29 | H49 | 180.0° | 180.0° |
| C28 | C26 | C25 | H48 | 179.5° | 180.0° |
| C26 | C28 | C29 | H50 | 179.4° | 180.0° |
| H40 | C10 | C6 | H37 | 163.5° | 148.8° |
| H41 | C10 | C6 | H37 | 40.5° | 26.7° |
| H42 | C11 | C12 | H43 | 0.3° | 0.1° |
| H45 | C16 | C1 | H30 | 172.6° | 76.7° |
| H45 | C16 | N17 | H46 | 123.5° | 120.0° |
| H44 | C16 | C1 | H30 | 49.6° | 163.4° |
| H44 | C16 | N17 | H46 | 113.4° | 120.0° |
| H49 | C28 | C29 | H50 | 0.6° | 0.1° |
| H30 | C1 | C2 | H31 | 133.0° | 107.6° |
| H30 | C1 | C2 | H32 | 6.2° | 23.8° |
| H30 | C1 | C4 | H34 | 6.8° | 23.8° |
| H30 | C1 | C4 | H33 | 133.0° | 107.5° |
| H36 | C5 | C6 | H37 | 2.1° | 62.9° |
| H35 | C5 | C6 | H37 | 116.3° | 177.2° |
| H37 | C6 | C7 | H39 | 40.2° | 26.8° |
| H37 | C6 | C7 | H38 | 163.3° | 148.9° |
