ACF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | O3 | doub | 1.21Å | 1.22Å | |
| C1 | N8 | sing | 1.35Å | 1.41Å | |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | N7 | sing | 1.49Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | N7 | sing | 1.49Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | O11 | sing | 1.43Å | 1.41Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| N8 | C17 | sing | 1.47Å | 1.49Å | |
| N8 | C20 | sing | 1.48Å | 1.46Å | |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| C10 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | CL23 | sing | 1.74Å | 1.74Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C24 | sing | 1.48Å | 1.49Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.54Å | 1.55Å | |
| C17 | C21 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.55Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.55Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | N22 | sing | 1.47Å | 1.33Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N22 | H221 | sing | 1.01Å | 1.00Å | |
| N22 | H222 | sing | 1.01Å | 1.00Å | |
| C24 | O25 | doub | 1.35Å | 1.23Å | |
| C24 | O26 | sing | 1.22Å | 1.22Å | |
| O26 | HO26 | sing | 5.61Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O3 | 118.5° | 120.0° |
| C2 | C1 | N8 | 118.9° | 120.1° |
| C1 | C2 | C4 | 115.7° | 110.4° |
| C1 | C2 | N7 | 112.5° | 110.4° |
| C1 | C2 | H2 | 101.4° | 110.3° |
| O3 | C1 | N8 | 122.6° | 120.0° |
| C1 | N8 | C17 | 123.1° | 125.9° |
| C1 | N8 | C20 | 126.5° | 125.6° |
| C4 | C2 | N7 | 104.7° | 104.7° |
| C4 | C2 | H2 | 109.7° | 110.4° |
| C2 | C4 | C5 | 103.4° | 105.1° |
| C2 | C4 | H41 | 111.5° | 110.3° |
| C2 | C4 | H42 | 112.9° | 110.3° |
| N7 | C2 | H2 | 113.0° | 110.4° |
| C2 | N7 | C6 | 109.8° | 104.2° |
| C2 | N7 | HN7 | 109.4° | 106.9° |
| C5 | C4 | H41 | 111.6° | 110.4° |
| C5 | C4 | H42 | 112.8° | 110.4° |
| C4 | C5 | C6 | 104.5° | 105.0° |
| C4 | C5 | H51 | 111.2° | 110.3° |
| C4 | C5 | H52 | 112.2° | 110.3° |
| H41 | C4 | H42 | 104.9° | 110.4° |
| C6 | C5 | H51 | 111.2° | 110.3° |
| C6 | C5 | H52 | 112.2° | 110.3° |
| C5 | C6 | C9 | 114.0° | 110.4° |
| C5 | C6 | N7 | 106.6° | 104.7° |
| C5 | C6 | H6 | 108.4° | 110.4° |
| H51 | C5 | H52 | 105.7° | 110.4° |
| C9 | C6 | N7 | 109.6° | 110.6° |
| C9 | C6 | H6 | 105.3° | 110.3° |
| C6 | C9 | O11 | 108.1° | 109.5° |
| C6 | C9 | H91 | 109.9° | 109.4° |
| C6 | C9 | H92 | 110.2° | 109.5° |
| N7 | C6 | H6 | 112.9° | 110.3° |
| C6 | N7 | HN7 | 109.4° | 106.7° |
| O11 | C9 | H91 | 109.9° | 109.5° |
| O11 | C9 | H92 | 110.2° | 109.5° |
| C9 | O11 | C10 | 119.1° | 106.8° |
| H91 | C9 | H92 | 108.5° | 109.4° |
| C17 | N8 | C20 | 110.3° | 108.5° |
| N8 | C17 | C18 | 102.4° | 107.4° |
| N8 | C17 | C21 | 117.9° | 109.9° |
| N8 | C17 | H17 | 107.2° | 109.9° |
| N8 | C20 | C19 | 103.2° | 104.9° |
| N8 | C20 | H201 | 111.6° | 110.4° |
| N8 | C20 | H202 | 113.0° | 110.3° |
| O11 | C10 | C12 | 116.9° | 120.0° |
| O11 | C10 | C16 | 125.1° | 120.0° |
| C12 | C10 | C16 | 117.9° | 120.0° |
| C10 | C12 | C13 | 121.4° | 120.2° |
| C10 | C12 | CL23 | 120.2° | 119.9° |
| C10 | C16 | C15 | 121.5° | 119.8° |
| C10 | C16 | H16 | 119.2° | 120.1° |
| C13 | C12 | CL23 | 118.4° | 119.9° |
| C12 | C13 | C14 | 119.6° | 120.2° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| C14 | C13 | H13 | 120.2° | 119.9° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | C16 | 118.9° | 119.7° |
| C14 | C15 | C24 | 121.0° | 120.1° |
| C16 | C15 | C24 | 120.0° | 120.1° |
| C15 | C16 | H16 | 119.2° | 120.1° |
| C15 | C24 | O25 | 119.0° | 120.0° |
| C15 | C24 | O26 | 119.2° | 120.0° |
| C18 | C17 | C21 | 104.1° | 109.9° |
| C18 | C17 | H17 | 120.4° | 109.9° |
| C17 | C18 | C19 | 104.3° | 103.0° |
| C17 | C18 | H181 | 111.2° | 110.7° |
| C17 | C18 | H182 | 112.3° | 110.7° |
| C21 | C17 | H17 | 105.6° | 109.9° |
| C17 | C21 | N22 | 120.5° | 109.4° |
| C17 | C21 | H211 | 106.0° | 109.5° |
| C17 | C21 | H212 | 103.4° | 109.5° |
| C19 | C18 | H181 | 111.3° | 110.7° |
| C19 | C18 | H182 | 112.3° | 110.7° |
| C18 | C19 | C20 | 101.4° | 101.6° |
| C18 | C19 | H191 | 112.3° | 111.0° |
| C18 | C19 | H192 | 113.9° | 111.0° |
| H181 | C18 | H182 | 105.6° | 110.8° |
| C20 | C19 | H191 | 112.3° | 111.1° |
| C20 | C19 | H192 | 114.0° | 111.0° |
| C19 | C20 | H201 | 111.6° | 110.3° |
| C19 | C20 | H202 | 113.0° | 110.4° |
| H191 | C19 | H192 | 103.4° | 110.9° |
| H201 | C20 | H202 | 104.7° | 110.4° |
| N22 | C21 | H211 | 106.0° | 109.5° |
| N22 | C21 | H212 | 103.4° | 109.5° |
| C21 | N22 | H221 | 109.5° | 106.7° |
| C21 | N22 | H222 | 109.5° | 106.7° |
| H211 | C21 | H212 | 118.6° | 109.5° |
| H221 | N22 | H222 | 109.5° | 106.7° |
| O25 | C24 | O26 | 121.8° | 120.0° |
| C24 | O26 | HO26 | 109.5° | 94.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O3 | N8 | 179.2° | 180.0° |
| C1 | C2 | C4 | N7 | 124.5° | 118.9° |
| C1 | C2 | C4 | H2 | 113.9° | 122.3° |
| C1 | C2 | N7 | H2 | 114.1° | 122.3° |
| C1 | C2 | C4 | C5 | 156.6° | 142.7° |
| C1 | C2 | C4 | H41 | 36.7° | 23.8° |
| C1 | C2 | C4 | H42 | 81.1° | 98.4° |
| C1 | C2 | N7 | C6 | 147.7° | 158.2° |
| C1 | C2 | N7 | HN7 | 92.3° | 89.1° |
| C2 | C1 | N8 | C17 | 178.9° | 174.5° |
| C2 | C1 | N8 | C20 | 0.3° | 5.4° |
| O3 | C1 | C2 | C4 | 118.7° | 98.4° |
| O3 | C1 | C2 | N7 | 1.6° | 16.9° |
| O3 | C1 | C2 | H2 | 122.7° | 139.3° |
| O3 | C1 | N8 | C17 | 0.3° | 5.5° |
| O3 | C1 | N8 | C20 | 178.9° | 174.6° |
| N8 | C1 | C2 | C4 | 62.0° | 81.6° |
| N8 | C1 | C2 | N7 | 177.6° | 163.0° |
| N8 | C1 | C2 | H2 | 56.6° | 40.7° |
| C1 | N8 | C17 | C20 | 178.8° | 179.9° |
| C1 | N8 | C17 | C18 | 178.0° | 178.9° |
| C1 | N8 | C17 | C21 | 68.5° | 61.6° |
| C1 | N8 | C17 | H17 | 50.4° | 59.4° |
| C1 | N8 | C20 | C19 | 152.7° | 155.9° |
| C1 | N8 | C20 | H201 | 87.3° | 85.3° |
| C1 | N8 | C20 | H202 | 30.4° | 37.0° |
| C4 | C2 | N7 | H2 | 119.4° | 118.8° |
| C2 | C4 | C5 | H41 | 120.0° | 118.9° |
| C2 | C4 | C5 | H42 | 122.2° | 118.9° |
| C2 | C4 | H41 | H42 | 122.5° | 122.1° |
| C2 | C4 | C5 | C6 | 30.9° | 0.0° |
| C2 | C4 | C5 | H51 | 150.9° | 118.9° |
| C2 | C4 | C5 | H52 | 91.0° | 118.9° |
| C4 | C2 | N7 | C6 | 21.2° | 39.3° |
| C4 | C2 | N7 | HN7 | 141.2° | 152.0° |
| N7 | C2 | C4 | C5 | 32.1° | 23.8° |
| N7 | C2 | C4 | H41 | 87.9° | 95.1° |
| N7 | C2 | C4 | H42 | 154.3° | 142.7° |
| C2 | N7 | C6 | C5 | 1.7° | 39.3° |
| C2 | N7 | C6 | C9 | 125.6° | 158.2° |
| C2 | N7 | C6 | HN7 | 120.0° | 112.9° |
| C2 | N7 | C6 | H6 | 117.3° | 79.5° |
| H2 | C2 | C4 | C5 | 89.4° | 95.1° |
| H2 | C2 | C4 | H41 | 150.6° | 146.0° |
| H2 | C2 | C4 | H42 | 32.8° | 23.9° |
| H2 | C2 | N7 | C6 | 98.2° | 79.5° |
| H2 | C2 | N7 | HN7 | 21.8° | 33.2° |
| C5 | C4 | H41 | H42 | 122.5° | 122.2° |
| C4 | C5 | C6 | H51 | 120.0° | 118.8° |
| C4 | C5 | C6 | H52 | 121.8° | 118.9° |
| C4 | C5 | H51 | H52 | 122.0° | 122.1° |
| C4 | C5 | C6 | C9 | 102.4° | 142.8° |
| C4 | C5 | C6 | N7 | 18.8° | 23.8° |
| C4 | C5 | C6 | H6 | 140.6° | 95.0° |
| H41 | C4 | C5 | C6 | 89.1° | 118.9° |
| H41 | C4 | C5 | H51 | 30.9° | 0.0° |
| H41 | C4 | C5 | H52 | 149.1° | 122.2° |
| H42 | C4 | C5 | C6 | 153.1° | 118.9° |
| H42 | C4 | C5 | H51 | 86.9° | 122.2° |
| H42 | C4 | C5 | H52 | 31.3° | 0.0° |
| C6 | C5 | H51 | H52 | 122.0° | 122.3° |
| C5 | C6 | C9 | N7 | 119.5° | 115.4° |
| C5 | C6 | C9 | H6 | 118.7° | 122.3° |
| C5 | C6 | N7 | H6 | 119.0° | 118.8° |
| C5 | C6 | C9 | O11 | 60.3° | 175.0° |
| C5 | C6 | C9 | H91 | 59.7° | 65.0° |
| C5 | C6 | C9 | H92 | 179.2° | 54.9° |
| C5 | C6 | N7 | HN7 | 121.7° | 152.2° |
| H51 | C5 | C6 | C9 | 17.6° | 23.9° |
| H51 | C5 | C6 | N7 | 138.8° | 95.1° |
| H51 | C5 | C6 | H6 | 99.3° | 146.2° |
| H52 | C5 | C6 | C9 | 135.8° | 98.4° |
| H52 | C5 | C6 | N7 | 103.1° | 142.6° |
| H52 | C5 | C6 | H6 | 18.8° | 23.9° |
| C9 | C6 | N7 | H6 | 117.1° | 122.3° |
| C6 | C9 | O11 | H91 | 120.0° | 120.0° |
| C6 | C9 | O11 | H92 | 120.5° | 120.1° |
| C6 | C9 | H91 | H92 | 120.5° | 120.0° |
| C9 | C6 | N7 | HN7 | 114.4° | 88.9° |
| C6 | C9 | O11 | C10 | 179.7° | 180.0° |
| N7 | C6 | C9 | O11 | 59.2° | 69.6° |
| N7 | C6 | C9 | H91 | 179.2° | 50.4° |
| N7 | C6 | C9 | H92 | 61.4° | 170.3° |
| H6 | C6 | C9 | O11 | 179.0° | 52.7° |
| H6 | C6 | C9 | H91 | 59.0° | 172.7° |
| H6 | C6 | C9 | H92 | 60.4° | 67.4° |
| H6 | C6 | N7 | HN7 | 2.7° | 33.4° |
| O11 | C9 | H91 | H92 | 120.6° | 120.0° |
| C9 | O11 | C10 | C12 | 179.8° | 179.7° |
| C9 | O11 | C10 | C16 | 0.1° | 0.0° |
| H91 | C9 | O11 | C10 | 59.7° | 60.0° |
| H92 | C9 | O11 | C10 | 59.8° | 60.0° |
| N8 | C17 | C18 | C21 | 123.3° | 119.5° |
| N8 | C17 | C18 | H17 | 118.7° | 119.5° |
| N8 | C17 | C21 | H17 | 119.7° | 121.0° |
| N8 | C17 | C18 | C19 | 25.1° | 22.1° |
| N8 | C17 | C18 | H181 | 145.1° | 96.3° |
| N8 | C17 | C18 | H182 | 96.8° | 140.5° |
| C17 | N8 | C20 | C19 | 26.0° | 24.2° |
| C17 | N8 | C20 | H201 | 94.0° | 94.6° |
| C17 | N8 | C20 | H202 | 148.3° | 143.1° |
| N8 | C17 | C21 | N22 | 23.3° | 176.7° |
| N8 | C17 | C21 | H211 | 96.7° | 56.7° |
| N8 | C17 | C21 | H212 | 137.9° | 63.3° |
| C20 | N8 | C17 | C18 | 0.7° | 1.2° |
| C20 | N8 | C17 | C21 | 112.8° | 118.3° |
| C20 | N8 | C17 | H17 | 128.4° | 120.7° |
| N8 | C20 | C19 | C18 | 40.8° | 37.1° |
| N8 | C20 | C19 | H201 | 120.0° | 118.9° |
| N8 | C20 | C19 | H202 | 122.3° | 118.8° |
| N8 | C20 | C19 | H191 | 160.8° | 155.2° |
| N8 | C20 | C19 | H192 | 82.1° | 81.0° |
| N8 | C20 | H201 | H202 | 122.6° | 122.3° |
| O11 | C10 | C12 | C16 | 179.9° | 179.8° |
| O11 | C10 | C12 | C13 | 179.9° | 179.8° |
| O11 | C10 | C12 | CL23 | 0.2° | 0.3° |
| O11 | C10 | C16 | C15 | 179.9° | 180.0° |
| O11 | C10 | C16 | H16 | 0.1° | 0.1° |
| C10 | C12 | C13 | CL23 | 180.0° | 179.5° |
| C10 | C12 | C13 | C14 | 0.0° | 0.5° |
| C10 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C10 | C16 | C15 | 0.0° | 0.2° |
| C12 | C10 | C16 | H16 | 180.0° | 179.8° |
| C16 | C10 | C12 | C13 | 0.0° | 0.5° |
| C16 | C10 | C12 | CL23 | 179.9° | 180.0° |
| C10 | C16 | C15 | C14 | 0.1° | 0.0° |
| C10 | C16 | C15 | H16 | 180.0° | 180.0° |
| C10 | C16 | C15 | C24 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 179.8° |
| CL23 | C12 | C13 | C14 | 180.0° | 180.0° |
| CL23 | C12 | C13 | H13 | 0.0° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | C24 | 180.0° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | C24 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C14 | C15 | C24 | O25 | 179.7° | 0.0° |
| C14 | C15 | C24 | O26 | 0.2° | 179.9° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C24 | 0.0° | 0.0° |
| C16 | C15 | C24 | O25 | 0.3° | 180.0° |
| C16 | C15 | C24 | O26 | 179.8° | 0.0° |
| C24 | C15 | C16 | H16 | 0.0° | 0.0° |
| C15 | C24 | O25 | O26 | 179.9° | 180.0° |
| C15 | C24 | O26 | HO26 | 179.9° | 14.6° |
| C18 | C17 | C21 | H17 | 127.7° | 121.1° |
| C17 | C18 | C19 | H181 | 120.0° | 118.4° |
| C17 | C18 | C19 | H182 | 121.9° | 118.3° |
| C17 | C18 | H181 | H182 | 122.1° | 123.2° |
| C17 | C18 | C19 | C20 | 40.8° | 35.5° |
| C17 | C18 | C19 | H191 | 160.8° | 153.6° |
| C17 | C18 | C19 | H192 | 82.1° | 82.6° |
| C18 | C17 | C21 | N22 | 89.3° | 65.4° |
| C18 | C17 | C21 | H211 | 150.7° | 174.7° |
| C18 | C17 | C21 | H212 | 25.3° | 54.6° |
| C21 | C17 | C18 | C19 | 148.4° | 141.6° |
| C21 | C17 | C18 | H181 | 91.5° | 23.2° |
| C21 | C17 | C18 | H182 | 26.5° | 100.1° |
| C17 | C21 | N22 | H211 | 120.0° | 120.0° |
| C17 | C21 | N22 | H212 | 114.6° | 120.0° |
| C17 | C21 | H211 | H212 | 115.5° | 120.0° |
| C17 | C21 | N22 | H221 | 92.0° | 173.4° |
| C17 | C21 | N22 | H222 | 28.0° | 72.9° |
| H17 | C17 | C18 | C19 | 93.6° | 97.4° |
| H17 | C17 | C18 | H181 | 26.4° | 144.2° |
| H17 | C17 | C18 | H182 | 144.5° | 21.0° |
| H17 | C17 | C21 | N22 | 143.0° | 55.7° |
| H17 | C17 | C21 | H211 | 23.0° | 64.3° |
| H17 | C17 | C21 | H212 | 102.4° | 175.7° |
| C19 | C18 | H181 | H182 | 122.1° | 123.3° |
| C18 | C19 | C20 | H191 | 120.0° | 118.1° |
| C18 | C19 | C20 | H192 | 122.9° | 118.0° |
| C18 | C19 | H191 | H192 | 123.2° | 123.9° |
| C18 | C19 | C20 | H201 | 79.2° | 81.8° |
| C18 | C19 | C20 | H202 | 163.1° | 155.9° |
| H181 | C18 | C19 | C20 | 160.8° | 82.9° |
| H181 | C18 | C19 | H191 | 79.2° | 35.2° |
| H181 | C18 | C19 | H192 | 37.9° | 159.1° |
| H182 | C18 | C19 | C20 | 81.2° | 153.8° |
| H182 | C18 | C19 | H191 | 38.9° | 88.1° |
| H182 | C18 | C19 | H192 | 156.0° | 35.8° |
| C20 | C19 | H191 | H192 | 123.3° | 123.9° |
| C19 | C20 | H201 | H202 | 122.5° | 122.3° |
| H191 | C19 | C20 | H201 | 40.8° | 36.2° |
| H191 | C19 | C20 | H202 | 76.9° | 86.1° |
| H192 | C19 | C20 | H201 | 157.9° | 160.1° |
| H192 | C19 | C20 | H202 | 40.2° | 37.8° |
| N22 | C21 | H211 | H212 | 115.4° | 120.0° |
| C21 | N22 | H221 | H222 | 120.0° | 113.7° |
| H211 | C21 | N22 | H221 | 148.0° | 66.6° |
| H211 | C21 | N22 | H222 | 92.0° | 47.1° |
| H212 | C21 | N22 | H221 | 22.6° | 53.4° |
| H212 | C21 | N22 | H222 | 142.6° | 167.1° |
| O25 | C24 | O26 | HO26 | 0.0° | 165.4° |
