AK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C31 | N30 | doub | 1.30Å | 1.36Å | Aromatic |
| N29 | C14 | sing | 1.37Å | 1.33Å | Aromatic |
| N29 | C32 | sing | 1.46Å | 1.49Å | |
| N29 | N30 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.50Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.46Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.49Å | Aromatic |
| C13 | N18 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | N1 | sing | 1.38Å | 1.34Å | |
| C10 | N11 | sing | 1.35Å | 1.34Å | |
| C10 | O12 | doub | 1.22Å | 1.23Å | |
| C10 | N9 | sing | 1.35Å | 1.34Å | |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | S5 | sing | 1.71Å | 1.54Å | Aromatic |
| C8 | N9 | sing | 1.39Å | 1.34Å | |
| C4 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | S5 | sing | 1.76Å | 1.60Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.24Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| F28 | C25 | sing | 1.40Å | 1.32Å | |
| C25 | F26 | sing | 1.40Å | 1.32Å | |
| C25 | F27 | sing | 1.40Å | 1.32Å | |
| C19 | N11 | sing | 1.40Å | 1.36Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C31 | N30 | 106.8° | 108.7° |
| C31 | C15 | C14 | 109.7° | 106.9° |
| C31 | C15 | N16 | 132.3° | 134.3° |
| C15 | C31 | H31 | 126.6° | 125.7° |
| C31 | N30 | N29 | 107.3° | 109.7° |
| N30 | C31 | H31 | 126.6° | 125.6° |
| C14 | N29 | C32 | 135.0° | 126.0° |
| C14 | N29 | N30 | 110.3° | 108.0° |
| N29 | C14 | C15 | 105.9° | 106.8° |
| N29 | C14 | C13 | 133.1° | 134.8° |
| C32 | N29 | N30 | 114.7° | 126.0° |
| N29 | C32 | H32 | 109.5° | 109.5° |
| N29 | C32 | H32A | 109.5° | 109.5° |
| N29 | C32 | H32B | 109.4° | 109.5° |
| C23 | C24 | C19 | 120.4° | 119.9° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C24 | C23 | C25 | 121.1° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.1° |
| C24 | C19 | C20 | 118.7° | 119.9° |
| C24 | C19 | N11 | 119.4° | 120.1° |
| C19 | C24 | H24 | 119.8° | 120.0° |
| C22 | C23 | C25 | 118.6° | 119.9° |
| C23 | C22 | C21 | 119.6° | 120.1° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C23 | C25 | F28 | 109.2° | 109.5° |
| C23 | C25 | F26 | 108.5° | 109.5° |
| C23 | C25 | F27 | 110.6° | 109.5° |
| C22 | C21 | C20 | 119.9° | 120.1° |
| C21 | C22 | H22 | 120.2° | 119.9° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| N16 | C17 | N18 | 114.3° | 122.6° |
| C17 | N16 | C15 | 125.0° | 120.5° |
| N16 | C17 | H17 | 122.9° | 118.8° |
| C17 | N18 | C13 | 123.3° | 121.2° |
| N18 | C17 | H17 | 122.9° | 118.7° |
| C21 | C20 | C19 | 121.0° | 119.9° |
| C21 | C20 | H20 | 119.5° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C20 | C19 | N11 | 121.8° | 120.1° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C14 | C15 | N16 | 118.0° | 118.8° |
| C15 | C14 | C13 | 121.0° | 118.4° |
| C14 | C13 | N18 | 118.3° | 118.5° |
| C14 | C13 | N1 | 121.5° | 120.8° |
| N18 | C13 | N1 | 120.2° | 120.7° |
| C13 | N1 | C2 | 127.7° | 120.0° |
| C13 | N1 | HN1 | 103.8° | 120.0° |
| N11 | C10 | O12 | 122.0° | 120.0° |
| N11 | C10 | N9 | 116.9° | 120.0° |
| C10 | N11 | C19 | 124.2° | 120.0° |
| C10 | N11 | HN11 | 117.9° | 120.0° |
| O12 | C10 | N9 | 121.1° | 120.0° |
| C10 | N9 | C8 | 124.7° | 120.0° |
| C10 | N9 | HN9 | 117.6° | 120.0° |
| N7 | C8 | S5 | 108.3° | 110.1° |
| N7 | C8 | N9 | 123.7° | 125.0° |
| C8 | N7 | C6 | 122.4° | 116.8° |
| S5 | C8 | N9 | 128.0° | 124.9° |
| C8 | S5 | C4 | 92.1° | 90.3° |
| C8 | N9 | HN9 | 117.6° | 120.1° |
| C6 | C4 | C3 | 121.6° | 126.0° |
| C6 | C4 | S5 | 114.6° | 108.1° |
| C4 | C6 | N7 | 102.5° | 114.6° |
| C4 | C6 | H6 | 128.7° | 122.7° |
| C3 | C4 | S5 | 123.9° | 126.0° |
| C4 | C3 | C2 | 112.3° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.4° |
| C4 | C3 | H3A | 107.9° | 109.5° |
| N7 | C6 | H6 | 128.7° | 122.7° |
| C3 | C2 | N1 | 106.6° | 109.5° |
| C2 | C3 | H3 | 108.6° | 109.5° |
| C2 | C3 | H3A | 107.9° | 109.5° |
| C3 | C2 | H2 | 110.5° | 109.5° |
| C3 | C2 | H2A | 111.1° | 109.5° |
| N1 | C2 | H2 | 110.4° | 109.4° |
| N1 | C2 | H2A | 111.1° | 109.5° |
| C2 | N1 | HN1 | 103.8° | 120.0° |
| F28 | C25 | F26 | 109.1° | 109.4° |
| F28 | C25 | F27 | 109.8° | 109.4° |
| F26 | C25 | F27 | 109.6° | 109.5° |
| C19 | N11 | HN11 | 117.9° | 120.0° |
| H3 | C3 | H3A | 111.7° | 109.5° |
| H2 | C2 | H2A | 107.2° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.4° |
| H32 | C32 | H32B | 109.4° | 109.4° |
| H32A | C32 | H32B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C31 | N30 | H31 | 180.0° | 179.6° |
| C31 | C15 | C14 | N29 | 0.5° | 0.0° |
| C15 | C31 | N30 | N29 | 0.0° | 0.0° |
| C31 | C15 | N16 | C17 | 177.5° | 180.0° |
| C31 | C15 | C14 | N16 | 178.8° | 180.0° |
| C31 | C15 | C14 | C13 | 180.0° | 180.0° |
| C31 | N30 | N29 | C14 | 0.3° | 0.0° |
| C31 | N30 | N29 | C32 | 179.5° | 180.0° |
| N30 | C31 | C15 | C14 | 0.3° | 0.0° |
| N30 | C31 | C15 | N16 | 178.8° | 180.0° |
| C14 | N29 | C32 | N30 | 179.7° | 180.0° |
| N29 | C14 | C15 | C13 | 179.5° | 180.0° |
| N29 | C14 | C15 | N16 | 179.2° | 180.0° |
| N29 | C14 | C13 | N18 | 179.4° | 179.9° |
| N29 | C14 | C13 | N1 | 0.3° | 0.1° |
| C14 | N29 | C32 | H32 | 153.7° | 84.4° |
| C14 | N29 | C32 | H32A | 33.7° | 155.6° |
| C14 | N29 | C32 | H32B | 86.3° | 35.5° |
| C32 | N29 | C14 | C15 | 179.2° | 180.0° |
| C32 | N29 | C14 | C13 | 0.2° | 0.0° |
| N29 | C32 | H32 | H32A | 120.0° | 120.0° |
| N29 | C32 | H32 | H32B | 120.0° | 120.0° |
| N29 | C32 | H32A | H32B | 120.0° | 120.1° |
| N30 | N29 | C14 | C15 | 0.5° | 0.0° |
| N30 | N29 | C14 | C13 | 179.8° | 180.0° |
| N29 | N30 | C31 | H31 | 180.0° | 179.7° |
| N30 | N29 | C32 | H32 | 26.0° | 95.6° |
| N30 | N29 | C32 | H32A | 146.0° | 24.4° |
| N30 | N29 | C32 | H32B | 94.0° | 144.4° |
| C23 | C24 | C19 | H24 | 180.0° | 179.7° |
| C24 | C23 | C22 | C25 | 179.8° | 179.9° |
| C24 | C23 | C22 | C21 | 0.3° | 0.1° |
| C23 | C24 | C19 | C20 | 0.6° | 0.0° |
| C24 | C23 | C25 | F28 | 99.6° | 90.0° |
| C24 | C23 | C25 | F26 | 141.6° | 150.0° |
| C24 | C23 | C25 | F27 | 21.3° | 30.0° |
| C23 | C24 | C19 | N11 | 179.2° | 179.9° |
| C24 | C23 | C22 | H22 | 179.7° | 180.0° |
| C19 | C24 | C23 | C22 | 0.2° | 0.1° |
| C19 | C24 | C23 | C25 | 179.6° | 180.0° |
| C24 | C19 | C20 | C21 | 0.4° | 0.1° |
| C24 | C19 | C20 | N11 | 178.6° | 179.9° |
| C24 | C19 | N11 | C10 | 159.1° | 144.9° |
| C24 | C19 | C20 | H20 | 179.6° | 180.0° |
| C24 | C19 | N11 | HN11 | 20.9° | 35.1° |
| C23 | C22 | C21 | H22 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | C23 | C25 | F28 | 80.2° | 90.1° |
| C22 | C23 | C25 | F26 | 38.6° | 29.9° |
| C22 | C23 | C25 | F27 | 158.9° | 149.9° |
| C22 | C23 | C24 | H24 | 179.8° | 179.8° |
| C23 | C22 | C21 | H21 | 179.5° | 179.9° |
| C25 | C23 | C22 | C21 | 179.9° | 180.0° |
| C23 | C25 | F28 | F26 | 118.4° | 120.1° |
| C23 | C25 | F28 | F27 | 121.5° | 120.0° |
| C23 | C25 | F26 | F27 | 120.9° | 120.0° |
| C25 | C23 | C24 | H24 | 0.4° | 0.3° |
| C25 | C23 | C22 | H22 | 0.1° | 0.1° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H20 | 179.9° | 179.9° |
| N16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C17 | N16 | C15 | C14 | 0.9° | 0.0° |
| N16 | C17 | N18 | C13 | 3.0° | 0.1° |
| N18 | C17 | N16 | C15 | 3.0° | 0.0° |
| C17 | N18 | C13 | C14 | 1.0° | 0.1° |
| C17 | N18 | C13 | N1 | 178.1° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | N11 | 179.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.5° | 180.0° |
| C20 | C19 | N11 | C10 | 19.5° | 35.2° |
| C20 | C19 | C24 | H24 | 179.5° | 179.7° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | N11 | HN11 | 160.5° | 144.8° |
| C15 | C14 | C13 | N18 | 1.3° | 0.1° |
| C15 | C14 | C13 | N1 | 179.7° | 179.9° |
| C14 | C15 | C31 | H31 | 179.7° | 179.7° |
| N16 | C15 | C14 | C13 | 1.3° | 0.0° |
| N16 | C15 | C31 | H31 | 1.2° | 0.3° |
| C15 | N16 | C17 | H17 | 177.0° | 180.0° |
| C14 | C13 | N18 | N1 | 179.1° | 179.9° |
| C14 | C13 | N1 | C2 | 179.3° | 175.1° |
| C14 | C13 | N1 | HN1 | 59.2° | 5.0° |
| N18 | C13 | N1 | C2 | 0.2° | 4.8° |
| C13 | N18 | C17 | H17 | 177.0° | 179.9° |
| N18 | C13 | N1 | HN1 | 119.8° | 175.1° |
| C13 | N1 | C2 | C3 | 80.2° | 180.0° |
| C13 | N1 | C2 | HN1 | 120.0° | 179.9° |
| C13 | N1 | C2 | H2 | 159.8° | 60.1° |
| C13 | N1 | C2 | H2A | 41.0° | 60.0° |
| N11 | C10 | O12 | N9 | 179.6° | 179.9° |
| N11 | C10 | N9 | C8 | 179.8° | 180.0° |
| C10 | N11 | C19 | HN11 | 180.0° | 179.9° |
| N11 | C10 | N9 | HN9 | 0.2° | 0.1° |
| O12 | C10 | N9 | C8 | 0.2° | 0.1° |
| O12 | C10 | N11 | C19 | 1.3° | 4.4° |
| O12 | C10 | N11 | HN11 | 178.7° | 175.7° |
| O12 | C10 | N9 | HN9 | 179.8° | 180.0° |
| C10 | N9 | C8 | N7 | 179.9° | 0.0° |
| C10 | N9 | C8 | S5 | 0.6° | 179.7° |
| C10 | N9 | C8 | HN9 | 180.0° | 179.9° |
| N9 | C10 | N11 | C19 | 179.1° | 175.6° |
| N9 | C10 | N11 | HN11 | 0.9° | 4.4° |
| N7 | C8 | S5 | N9 | 179.6° | 179.7° |
| C8 | N7 | C6 | C4 | 0.1° | 0.0° |
| N7 | C8 | S5 | C4 | 0.3° | 0.0° |
| C8 | N7 | C6 | H6 | 179.9° | 179.9° |
| N7 | C8 | N9 | HN9 | 0.1° | 179.9° |
| C8 | S5 | C4 | C6 | 0.2° | 0.0° |
| C8 | S5 | C4 | C3 | 179.2° | 180.0° |
| S5 | C8 | N7 | C6 | 0.3° | 0.0° |
| S5 | C8 | N9 | HN9 | 179.4° | 0.3° |
| N9 | C8 | S5 | C4 | 179.8° | 179.8° |
| N9 | C8 | N7 | C6 | 179.9° | 179.8° |
| C6 | C4 | C3 | S5 | 179.4° | 180.0° |
| C4 | C6 | N7 | H6 | 180.0° | 179.9° |
| C6 | C4 | C3 | C2 | 124.0° | 90.0° |
| C6 | C4 | C3 | H3 | 4.0° | 150.0° |
| C6 | C4 | C3 | H3A | 117.2° | 30.0° |
| C3 | C4 | C6 | N7 | 179.4° | 180.0° |
| C4 | C3 | C2 | H3 | 120.0° | 119.9° |
| C4 | C3 | C2 | H3A | 118.8° | 120.0° |
| C4 | C3 | C2 | N1 | 179.9° | 180.0° |
| C3 | C4 | C6 | H6 | 0.7° | 0.1° |
| C4 | C3 | H3 | H3A | 118.9° | 120.0° |
| C4 | C3 | C2 | H2 | 60.1° | 60.1° |
| C4 | C3 | C2 | H2A | 58.8° | 59.9° |
| S5 | C4 | C6 | N7 | 0.1° | 0.0° |
| S5 | C4 | C3 | C2 | 56.6° | 89.9° |
| S5 | C4 | C6 | H6 | 179.9° | 179.9° |
| S5 | C4 | C3 | H3 | 176.6° | 30.0° |
| S5 | C4 | C3 | H3A | 62.2° | 150.0° |
| C3 | C2 | N1 | H2 | 120.0° | 119.9° |
| C3 | C2 | N1 | H2A | 121.2° | 120.0° |
| C2 | C3 | H3 | H3A | 118.9° | 120.1° |
| C3 | C2 | H2 | H2A | 121.2° | 120.0° |
| C3 | C2 | N1 | HN1 | 159.8° | 0.1° |
| N1 | C2 | C3 | H3 | 59.9° | 60.1° |
| N1 | C2 | C3 | H3A | 61.3° | 60.0° |
| N1 | C2 | H2 | H2A | 121.2° | 120.0° |
| F28 | C25 | F26 | F27 | 120.3° | 119.9° |
| N11 | C19 | C24 | H24 | 0.8° | 0.2° |
| N11 | C19 | C20 | H20 | 1.0° | 0.1° |
| H22 | C22 | C21 | H21 | 0.5° | 0.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H3 | C3 | C2 | H2 | 179.9° | 180.0° |
| H3 | C3 | C2 | H2A | 61.2° | 60.0° |
| H3A | C3 | C2 | H2 | 58.7° | 60.0° |
| H3A | C3 | C2 | H2A | 177.6° | 180.0° |
| H2 | C2 | N1 | HN1 | 39.8° | 120.0° |
| H2A | C2 | N1 | HN1 | 79.1° | 120.0° |
| H32 | C32 | H32A | H32B | 120.0° | 119.9° |
