AK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C30 | doub | 1.21Å | 1.25Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | O32 | sing | 1.34Å | 1.26Å | |
| C15 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
| C28 | N27 | doub | 1.30Å | 1.36Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| CL25 | C23 | sing | 1.74Å | 1.80Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | N16 | sing | 1.31Å | 1.34Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N16 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.35Å | Aromatic |
| N18 | C13 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | N1 | sing | 1.38Å | 1.37Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | N26 | sing | 1.37Å | 1.34Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.35Å | |
| N11 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| N9 | C8 | sing | 1.39Å | 1.35Å | |
| C8 | S5 | sing | 1.71Å | 1.58Å | Aromatic |
| C6 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.57Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| N7 | C6 | sing | 1.32Å | 1.27Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å | |
| N26 | C29 | sing | 1.46Å | 1.47Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| N26 | N27 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N11 | C19 | sing | 1.40Å | 1.42Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | C29 | 119.0° | 120.0° |
| O31 | C30 | O32 | 124.0° | 120.0° |
| C29 | C30 | O32 | 117.0° | 120.0° |
| C30 | C29 | N26 | 119.0° | 109.5° |
| C30 | C29 | H29 | 106.4° | 109.5° |
| C30 | C29 | H29A | 104.2° | 109.5° |
| C30 | O32 | HO32 | 109.5° | 117.1° |
| C15 | C28 | N27 | 102.2° | 108.7° |
| C15 | C28 | H28 | 128.9° | 125.6° |
| C28 | C15 | N16 | 125.0° | 134.4° |
| C28 | C15 | C14 | 113.6° | 106.9° |
| N27 | C28 | H28 | 128.9° | 125.6° |
| C28 | N27 | N26 | 109.8° | 109.6° |
| C19 | C24 | C23 | 120.7° | 119.9° |
| C19 | C24 | H24 | 119.6° | 120.1° |
| C24 | C19 | C20 | 118.4° | 119.9° |
| C24 | C19 | N11 | 119.4° | 120.0° |
| C23 | C24 | H24 | 119.6° | 120.0° |
| C24 | C23 | CL25 | 120.7° | 120.0° |
| C24 | C23 | C22 | 120.2° | 120.0° |
| CL25 | C23 | C22 | 119.2° | 120.0° |
| C23 | C22 | C21 | 119.6° | 120.1° |
| C23 | C22 | H22 | 120.2° | 119.9° |
| C21 | C22 | H22 | 120.2° | 119.9° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| N18 | C17 | N16 | 121.5° | 122.6° |
| N18 | C17 | H17 | 119.3° | 118.7° |
| C17 | N18 | C13 | 122.3° | 121.2° |
| N16 | C17 | H17 | 119.2° | 118.7° |
| C17 | N16 | C15 | 118.1° | 120.5° |
| C19 | C20 | C21 | 121.1° | 119.9° |
| C19 | C20 | H20 | 119.4° | 120.1° |
| C20 | C19 | N11 | 122.2° | 120.1° |
| C21 | C20 | H20 | 119.4° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| N16 | C15 | C14 | 121.4° | 118.7° |
| C15 | C14 | C13 | 121.0° | 118.4° |
| C15 | C14 | N26 | 104.7° | 106.8° |
| N18 | C13 | N1 | 121.4° | 120.8° |
| N18 | C13 | C14 | 115.7° | 118.5° |
| N1 | C13 | C14 | 123.0° | 120.8° |
| C13 | N1 | C2 | 123.1° | 120.0° |
| C13 | N1 | HN1 | 105.1° | 120.0° |
| C13 | C14 | N26 | 134.3° | 134.8° |
| C14 | N26 | C29 | 138.3° | 126.0° |
| C14 | N26 | N27 | 109.8° | 108.0° |
| N9 | C10 | N11 | 117.8° | 120.0° |
| N9 | C10 | O12 | 121.8° | 120.0° |
| C10 | N9 | C8 | 124.9° | 120.0° |
| C10 | N9 | HN9 | 117.5° | 120.0° |
| N11 | C10 | O12 | 120.4° | 120.0° |
| C10 | N11 | C19 | 126.2° | 120.0° |
| C10 | N11 | HN11 | 116.9° | 120.0° |
| N7 | C8 | N9 | 124.3° | 125.0° |
| N7 | C8 | S5 | 109.9° | 110.1° |
| C8 | N7 | C6 | 115.0° | 116.9° |
| N9 | C8 | S5 | 125.8° | 124.9° |
| C8 | N9 | HN9 | 117.6° | 120.0° |
| C8 | S5 | C4 | 92.8° | 90.3° |
| C6 | C4 | S5 | 113.3° | 108.1° |
| C6 | C4 | C3 | 124.7° | 125.9° |
| C4 | C6 | N7 | 109.0° | 114.5° |
| C4 | C6 | H6 | 125.5° | 122.7° |
| S5 | C4 | C3 | 122.0° | 126.0° |
| C4 | C3 | C2 | 109.9° | 109.4° |
| C4 | C3 | H3 | 109.3° | 109.5° |
| C4 | C3 | H3A | 109.2° | 109.4° |
| N7 | C6 | H6 | 125.5° | 122.7° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| C2 | C3 | H3A | 109.2° | 109.5° |
| C3 | C2 | N1 | 106.0° | 109.5° |
| C3 | C2 | H2 | 110.6° | 109.5° |
| C3 | C2 | H2A | 111.4° | 109.5° |
| H3 | C3 | H3A | 109.8° | 109.5° |
| N1 | C2 | H2 | 110.6° | 109.5° |
| N1 | C2 | H2A | 111.4° | 109.5° |
| C2 | N1 | HN1 | 105.2° | 120.0° |
| H2 | C2 | H2A | 106.8° | 109.4° |
| N26 | C29 | H29 | 106.4° | 109.5° |
| N26 | C29 | H29A | 104.2° | 109.5° |
| C29 | N26 | N27 | 111.8° | 126.0° |
| H29 | C29 | H29A | 117.3° | 109.5° |
| C19 | N11 | HN11 | 116.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | C29 | O32 | 179.2° | 179.8° |
| O31 | C30 | O32 | HO32 | 0.0° | 0.0° |
| O31 | C30 | C29 | N26 | 31.2° | 0.3° |
| O31 | C30 | C29 | H29 | 151.1° | 119.7° |
| O31 | C30 | C29 | H29A | 84.2° | 120.3° |
| C30 | C29 | N26 | C14 | 69.4° | 84.0° |
| C29 | C30 | O32 | HO32 | 179.2° | 179.8° |
| C30 | C29 | N26 | H29 | 120.0° | 120.0° |
| C30 | C29 | N26 | H29A | 115.4° | 120.0° |
| C30 | C29 | H29 | H29A | 116.1° | 120.0° |
| C30 | C29 | N26 | N27 | 116.0° | 96.0° |
| O32 | C30 | C29 | N26 | 149.7° | 180.0° |
| O32 | C30 | C29 | H29 | 29.7° | 60.0° |
| O32 | C30 | C29 | H29A | 95.0° | 60.0° |
| C15 | C28 | N27 | H28 | 180.0° | 179.6° |
| C28 | C15 | N16 | C17 | 179.9° | 180.0° |
| C28 | C15 | N16 | C14 | 178.9° | 180.0° |
| C28 | C15 | C14 | C13 | 179.8° | 180.0° |
| C28 | C15 | C14 | N26 | 1.7° | 0.0° |
| C15 | C28 | N27 | N26 | 0.4° | 0.1° |
| N27 | C28 | C15 | N16 | 179.8° | 180.0° |
| N27 | C28 | C15 | C14 | 0.8° | 0.0° |
| C28 | N27 | N26 | C14 | 1.5° | 0.0° |
| C28 | N27 | N26 | C29 | 177.7° | 180.0° |
| H28 | C28 | C15 | N16 | 0.2° | 0.3° |
| H28 | C28 | C15 | C14 | 179.2° | 179.7° |
| H28 | C28 | N27 | N26 | 179.6° | 179.7° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C19 | C24 | C23 | CL25 | 179.8° | 180.0° |
| C19 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C19 | C20 | N11 | 180.0° | 180.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.0° |
| C24 | C19 | C20 | H20 | 179.9° | 180.0° |
| C24 | C19 | N11 | C10 | 177.1° | 33.1° |
| C24 | C19 | N11 | HN11 | 2.9° | 146.9° |
| C24 | C23 | CL25 | C22 | 179.8° | 180.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C23 | C24 | C19 | C20 | 0.1° | 0.0° |
| C23 | C24 | C19 | N11 | 179.9° | 180.0° |
| H24 | C24 | C23 | CL25 | 0.2° | 0.2° |
| H24 | C24 | C23 | C22 | 180.0° | 179.8° |
| H24 | C24 | C19 | C20 | 179.9° | 179.7° |
| H24 | C24 | C19 | N11 | 0.1° | 0.2° |
| CL25 | C23 | C22 | C21 | 180.0° | 180.0° |
| CL25 | C23 | C22 | H22 | 0.0° | 0.0° |
| C23 | C22 | C21 | H22 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H21 | 179.8° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| H22 | C22 | C21 | C20 | 179.8° | 180.0° |
| H22 | C22 | C21 | H21 | 0.2° | 0.1° |
| N18 | C17 | N16 | H17 | 180.0° | 180.0° |
| N18 | C17 | N16 | C15 | 0.2° | 0.1° |
| C17 | N18 | C13 | N1 | 179.8° | 180.0° |
| C17 | N18 | C13 | C14 | 0.2° | 0.1° |
| C17 | N16 | C15 | C14 | 1.0° | 0.0° |
| N16 | C17 | N18 | C13 | 0.4° | 0.0° |
| H17 | C17 | N16 | C15 | 179.7° | 180.0° |
| H17 | C17 | N18 | C13 | 179.7° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | N11 | C10 | 2.9° | 146.9° |
| C20 | C19 | N11 | HN11 | 177.1° | 33.1° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C21 | C20 | C19 | N11 | 179.9° | 180.0° |
| H20 | C20 | C19 | N11 | 0.1° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| N16 | C15 | C14 | C13 | 1.2° | 0.0° |
| N16 | C15 | C14 | N26 | 179.3° | 180.0° |
| C15 | C14 | C13 | N18 | 0.6° | 0.1° |
| C15 | C14 | C13 | N1 | 179.1° | 180.0° |
| C15 | C14 | C13 | N26 | 177.4° | 180.0° |
| C15 | C14 | N26 | C29 | 176.6° | 180.0° |
| C15 | C14 | N26 | N27 | 1.9° | 0.0° |
| N18 | C13 | N1 | C14 | 179.6° | 179.9° |
| N18 | C13 | C14 | N26 | 178.0° | 180.0° |
| N18 | C13 | N1 | C2 | 0.1° | 4.4° |
| N18 | C13 | N1 | HN1 | 120.1° | 175.5° |
| N1 | C13 | C14 | N26 | 1.7° | 0.1° |
| C13 | N1 | C2 | C3 | 78.1° | 180.0° |
| C13 | N1 | C2 | HN1 | 120.0° | 179.9° |
| C13 | N1 | C2 | H2 | 161.9° | 59.9° |
| C13 | N1 | C2 | H2A | 43.3° | 60.0° |
| C14 | C13 | N1 | C2 | 179.7° | 175.5° |
| C13 | C14 | N26 | C29 | 5.8° | 0.1° |
| C13 | C14 | N26 | N27 | 179.6° | 179.9° |
| C14 | C13 | N1 | HN1 | 60.3° | 4.6° |
| C14 | N26 | C29 | N27 | 174.6° | 180.0° |
| C14 | N26 | C29 | H29 | 170.6° | 156.0° |
| C14 | N26 | C29 | H29A | 46.0° | 36.0° |
| N9 | C10 | N11 | O12 | 179.6° | 179.9° |
| C10 | N9 | C8 | N7 | 175.7° | 0.3° |
| C10 | N9 | C8 | HN9 | 180.0° | 180.0° |
| C10 | N9 | C8 | S5 | 4.6° | 179.9° |
| N9 | C10 | N11 | C19 | 179.6° | 174.8° |
| N9 | C10 | N11 | HN11 | 0.4° | 5.1° |
| N11 | C10 | N9 | C8 | 179.6° | 180.0° |
| N11 | C10 | N9 | HN9 | 0.4° | 0.0° |
| C10 | N11 | C19 | HN11 | 180.0° | 180.0° |
| O12 | C10 | N9 | C8 | 0.7° | 0.0° |
| O12 | C10 | N9 | HN9 | 179.3° | 180.0° |
| O12 | C10 | N11 | C19 | 0.0° | 5.2° |
| O12 | C10 | N11 | HN11 | 179.9° | 174.8° |
| N7 | C8 | N9 | S5 | 179.6° | 179.6° |
| C8 | N7 | C6 | C4 | 0.1° | 0.1° |
| N7 | C8 | S5 | C4 | 0.1° | 0.1° |
| C8 | N7 | C6 | H6 | 179.9° | 180.0° |
| N7 | C8 | N9 | HN9 | 4.3° | 179.7° |
| N9 | C8 | S5 | C4 | 179.7° | 179.7° |
| N9 | C8 | N7 | C6 | 179.8° | 179.7° |
| C8 | S5 | C4 | C6 | 0.0° | 0.0° |
| C8 | S5 | C4 | C3 | 179.3° | 180.0° |
| S5 | C8 | N7 | C6 | 0.1° | 0.1° |
| S5 | C8 | N9 | HN9 | 175.4° | 0.1° |
| C6 | C4 | S5 | C3 | 179.3° | 180.0° |
| C4 | C6 | N7 | H6 | 180.0° | 180.0° |
| C6 | C4 | C3 | C2 | 113.7° | 90.0° |
| C6 | C4 | C3 | H3 | 6.3° | 150.0° |
| C6 | C4 | C3 | H3A | 126.4° | 30.0° |
| S5 | C4 | C6 | N7 | 0.1° | 0.0° |
| S5 | C4 | C6 | H6 | 179.9° | 180.0° |
| S5 | C4 | C3 | C2 | 65.5° | 90.0° |
| S5 | C4 | C3 | H3 | 174.5° | 30.0° |
| S5 | C4 | C3 | H3A | 54.3° | 150.0° |
| C3 | C4 | C6 | N7 | 179.2° | 180.0° |
| C3 | C4 | C6 | H6 | 0.8° | 0.0° |
| C4 | C3 | C2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3A | 119.8° | 119.9° |
| C4 | C3 | H3 | H3A | 119.8° | 120.0° |
| C4 | C3 | C2 | N1 | 178.4° | 180.0° |
| C4 | C3 | C2 | H2 | 61.6° | 60.0° |
| C4 | C3 | C2 | H2A | 57.0° | 60.0° |
| C2 | C3 | H3 | H3A | 119.9° | 120.0° |
| C3 | C2 | N1 | H2 | 120.0° | 120.0° |
| C3 | C2 | N1 | H2A | 121.3° | 120.0° |
| C3 | C2 | H2 | H2A | 121.4° | 120.0° |
| C3 | C2 | N1 | HN1 | 161.9° | 0.1° |
| H3 | C3 | C2 | N1 | 58.4° | 60.0° |
| H3 | C3 | C2 | H2 | 178.4° | 180.0° |
| H3 | C3 | C2 | H2A | 62.9° | 60.0° |
| H3A | C3 | C2 | N1 | 61.8° | 60.1° |
| H3A | C3 | C2 | H2 | 58.2° | 59.9° |
| H3A | C3 | C2 | H2A | 176.9° | 179.9° |
| N1 | C2 | H2 | H2A | 121.4° | 120.0° |
| H2 | C2 | N1 | HN1 | 41.9° | 120.0° |
| H2A | C2 | N1 | HN1 | 76.7° | 120.1° |
| N26 | C29 | H29 | H29A | 116.1° | 120.0° |
| H29 | C29 | N26 | N27 | 4.0° | 24.0° |
| H29A | C29 | N26 | N27 | 128.6° | 144.0° |
