A1AG6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | N10 | sing | 1.29Å | 1.37Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.47Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C28 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.41Å | Aromatic |
| C8 | N11 | sing | 1.38Å | 1.42Å | |
| C9 | N10 | doub | 1.32Å | 1.36Å | Aromatic |
| N11 | S12 | sing | 1.66Å | 1.63Å | |
| S12 | O13 | doub | 1.42Å | 1.43Å | |
| S12 | O14 | doub | 1.42Å | 1.43Å | |
| S12 | C15 | sing | 1.76Å | 1.76Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O22 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL21 | sing | 1.74Å | 1.74Å | |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C27 | sing | 1.54Å | 1.54Å | |
| C24 | C25 | sing | 1.54Å | 1.53Å | |
| C25 | C26 | sing | 1.54Å | 1.53Å | |
| C26 | C27 | sing | 1.54Å | 1.53Å | |
| C28 | O29 | doub | 1.22Å | 1.22Å | |
| C28 | O30 | sing | 1.35Å | 1.30Å | |
| C7 | H36 | sing | 1.08Å | 1.08Å | |
| C6 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | H40 | sing | 1.08Å | 1.08Å | |
| C16 | H38 | sing | 1.08Å | 1.08Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.08Å | 1.08Å | |
| N11 | H37 | sing | 0.97Å | 1.00Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| O30 | H50 | sing | 0.97Å | 0.95Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | N10 | 120.2° | 124.1° |
| C1 | N2 | C3 | 125.8° | 124.1° |
| N2 | C1 | H33 | 109.5° | 109.5° |
| N2 | C1 | H32 | 109.5° | 109.4° |
| N2 | C1 | H31 | 109.4° | 109.4° |
| N10 | N2 | C3 | 113.8° | 111.9° |
| N2 | N10 | C9 | 104.4° | 110.8° |
| N2 | C3 | C4 | 105.9° | 106.9° |
| N2 | C3 | H34 | 127.1° | 126.5° |
| C3 | C4 | C9 | 104.4° | 104.6° |
| C3 | C4 | C5 | 135.8° | 136.8° |
| C4 | C3 | H34 | 127.0° | 126.6° |
| C9 | C4 | C5 | 119.6° | 118.6° |
| C4 | C9 | C8 | 119.4° | 118.1° |
| C4 | C9 | N10 | 111.5° | 105.8° |
| C4 | C5 | C6 | 119.5° | 119.2° |
| C4 | C5 | C28 | 123.8° | 120.4° |
| C6 | C5 | C28 | 116.6° | 120.4° |
| C5 | C6 | C7 | 121.2° | 122.0° |
| C5 | C6 | H35 | 119.4° | 119.0° |
| C5 | C28 | O29 | 120.3° | 120.0° |
| C5 | C28 | O30 | 117.1° | 120.0° |
| C6 | C7 | C8 | 119.9° | 122.5° |
| C6 | C7 | H36 | 120.0° | 118.8° |
| C7 | C6 | H35 | 119.4° | 119.0° |
| C7 | C8 | C9 | 120.4° | 119.6° |
| C7 | C8 | N11 | 121.6° | 120.2° |
| C8 | C7 | H36 | 120.1° | 118.7° |
| C9 | C8 | N11 | 117.8° | 120.2° |
| C8 | C9 | N10 | 129.0° | 136.1° |
| C8 | N11 | S12 | 128.8° | 120.0° |
| C8 | N11 | H37 | 104.5° | 120.0° |
| N11 | S12 | O13 | 108.5° | 106.4° |
| N11 | S12 | O14 | 105.6° | 106.4° |
| N11 | S12 | C15 | 106.9° | 107.2° |
| S12 | N11 | H37 | 104.4° | 120.0° |
| O13 | S12 | O14 | 119.3° | 123.2° |
| O13 | S12 | C15 | 108.0° | 106.4° |
| O14 | S12 | C15 | 108.0° | 106.4° |
| S12 | C15 | C20 | 119.3° | 120.0° |
| S12 | C15 | C16 | 119.7° | 119.9° |
| C20 | C15 | C16 | 121.1° | 120.1° |
| C15 | C20 | C19 | 118.7° | 120.0° |
| C15 | C20 | H40 | 120.6° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | H38 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C17 | C16 | H38 | 120.2° | 120.0° |
| C16 | C17 | H39 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.0° | 119.8° |
| C17 | C18 | O22 | 124.3° | 120.1° |
| C18 | C17 | H39 | 119.8° | 120.0° |
| C19 | C18 | O22 | 116.6° | 120.1° |
| C18 | C19 | C20 | 121.1° | 120.0° |
| C18 | C19 | CL21 | 119.8° | 120.0° |
| C18 | O22 | C23 | 117.8° | 117.0° |
| C20 | C19 | CL21 | 119.1° | 120.0° |
| C19 | C20 | H40 | 120.7° | 120.0° |
| O22 | C23 | C24 | 108.7° | 109.5° |
| O22 | C23 | H42 | 109.6° | 109.4° |
| O22 | C23 | H41 | 109.6° | 109.4° |
| C23 | C24 | C27 | 112.5° | 113.6° |
| C23 | C24 | C25 | 117.4° | 113.6° |
| C24 | C23 | H42 | 109.7° | 109.5° |
| C24 | C23 | H41 | 109.6° | 109.5° |
| C23 | C24 | H43 | 112.4° | 112.8° |
| C27 | C24 | C25 | 88.4° | 87.1° |
| C24 | C27 | C26 | 88.4° | 87.1° |
| C27 | C24 | H43 | 112.0° | 113.7° |
| C24 | C27 | H49 | 114.4° | 113.6° |
| C24 | C27 | H48 | 114.4° | 113.6° |
| C24 | C25 | C26 | 88.5° | 87.0° |
| C25 | C24 | H43 | 112.0° | 113.7° |
| C24 | C25 | H44 | 114.4° | 113.6° |
| C24 | C25 | H45 | 114.4° | 113.6° |
| C25 | C26 | C27 | 88.4° | 87.1° |
| C25 | C26 | H46 | 114.5° | 113.6° |
| C25 | C26 | H47 | 114.4° | 113.7° |
| C26 | C25 | H44 | 114.5° | 113.6° |
| C26 | C25 | H45 | 114.4° | 113.6° |
| C27 | C26 | H46 | 114.4° | 113.6° |
| C27 | C26 | H47 | 114.5° | 113.6° |
| C26 | C27 | H49 | 114.4° | 113.6° |
| C26 | C27 | H48 | 114.4° | 113.6° |
| O29 | C28 | O30 | 122.4° | 120.0° |
| C28 | O30 | H50 | 109.5° | 117.0° |
| H46 | C26 | H47 | 109.5° | 112.9° |
| H33 | C1 | H32 | 109.5° | 109.5° |
| H33 | C1 | H31 | 109.5° | 109.5° |
| H32 | C1 | H31 | 109.5° | 109.5° |
| H42 | C23 | H41 | 109.5° | 109.5° |
| H44 | C25 | H45 | 109.5° | 112.9° |
| H49 | C27 | H48 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | N10 | C3 | 174.9° | 179.7° |
| C1 | N2 | C3 | C4 | 172.8° | 179.9° |
| C1 | N2 | N10 | C9 | 173.2° | 180.0° |
| N2 | C1 | H33 | H32 | 120.0° | 120.0° |
| N2 | C1 | H33 | H31 | 120.0° | 120.0° |
| N2 | C1 | H32 | H31 | 120.0° | 119.9° |
| C1 | N2 | C3 | H34 | 7.1° | 0.4° |
| N10 | N2 | C3 | C4 | 1.8° | 0.2° |
| N2 | N10 | C9 | C4 | 1.0° | 0.3° |
| N2 | N10 | C9 | C8 | 175.0° | 179.6° |
| N10 | N2 | C1 | H33 | 0.0° | 89.9° |
| N10 | N2 | C1 | H32 | 120.0° | 150.1° |
| N10 | N2 | C1 | H31 | 120.0° | 30.1° |
| N10 | N2 | C3 | H34 | 178.3° | 180.0° |
| N2 | C3 | C4 | H34 | 180.0° | 179.7° |
| N2 | C3 | C4 | C9 | 1.0° | 0.0° |
| N2 | C3 | C4 | C5 | 174.0° | 179.8° |
| C3 | N2 | N10 | C9 | 1.7° | 0.4° |
| C3 | N2 | C1 | H33 | 174.3° | 90.5° |
| C3 | N2 | C1 | H32 | 65.7° | 29.6° |
| C3 | N2 | C1 | H31 | 54.3° | 149.5° |
| C3 | C4 | C9 | C5 | 176.0° | 179.8° |
| C3 | C4 | C5 | C6 | 174.9° | 179.7° |
| C3 | C4 | C5 | C28 | 7.9° | 0.3° |
| C3 | C4 | C9 | C8 | 176.4° | 179.8° |
| C3 | C4 | C9 | N10 | 0.0° | 0.2° |
| C9 | C4 | C5 | C6 | 0.4° | 0.1° |
| C9 | C4 | C5 | C28 | 177.7° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.0° |
| C4 | C9 | C8 | N10 | 175.7° | 179.9° |
| C4 | C9 | C8 | N11 | 175.0° | 180.0° |
| C9 | C4 | C3 | H34 | 179.0° | 179.7° |
| C4 | C5 | C6 | C28 | 177.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C9 | C8 | 0.4° | 0.1° |
| C5 | C4 | C9 | N10 | 176.0° | 180.0° |
| C4 | C5 | C28 | O29 | 166.0° | 0.0° |
| C4 | C5 | C28 | O30 | 8.9° | 180.0° |
| C4 | C5 | C6 | H35 | 179.7° | 179.9° |
| C5 | C4 | C3 | H34 | 6.0° | 0.0° |
| C5 | C6 | C7 | H35 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C5 | C28 | O29 | 16.7° | 180.0° |
| C6 | C5 | C28 | O30 | 168.4° | 0.0° |
| C5 | C6 | C7 | H36 | 179.0° | 180.0° |
| C28 | C5 | C6 | C7 | 177.2° | 180.0° |
| C5 | C28 | O29 | O30 | 174.6° | 180.0° |
| C28 | C5 | C6 | H35 | 2.8° | 0.0° |
| C5 | C28 | O30 | H50 | 174.8° | 180.0° |
| C6 | C7 | C8 | H36 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | N11 | 174.2° | 179.9° |
| C7 | C8 | C9 | N11 | 175.3° | 180.0° |
| C7 | C8 | C9 | N10 | 176.0° | 180.0° |
| C7 | C8 | N11 | S12 | 39.0° | 35.6° |
| C8 | C7 | C6 | H35 | 179.0° | 180.0° |
| C7 | C8 | N11 | H37 | 161.5° | 144.4° |
| C9 | C8 | N11 | S12 | 145.7° | 144.4° |
| C9 | C8 | C7 | H36 | 179.0° | 180.0° |
| C9 | C8 | N11 | H37 | 23.2° | 35.6° |
| N11 | C8 | C9 | N10 | 0.6° | 0.1° |
| C8 | N11 | S12 | H37 | 122.5° | 180.0° |
| C8 | N11 | S12 | O13 | 24.2° | 173.2° |
| C8 | N11 | S12 | O14 | 153.2° | 53.8° |
| C8 | N11 | S12 | C15 | 92.0° | 59.7° |
| N11 | C8 | C7 | H36 | 5.8° | 0.1° |
| N11 | S12 | O13 | O14 | 120.8° | 123.0° |
| N11 | S12 | O13 | C15 | 115.5° | 114.1° |
| N11 | S12 | O14 | C15 | 114.1° | 114.1° |
| N11 | S12 | C15 | C20 | 0.5° | 89.9° |
| N11 | S12 | C15 | C16 | 179.0° | 90.0° |
| O13 | S12 | O14 | C15 | 123.7° | 122.9° |
| O13 | S12 | C15 | C20 | 116.0° | 23.6° |
| O13 | S12 | C15 | C16 | 64.5° | 156.5° |
| O13 | S12 | N11 | H37 | 98.3° | 6.8° |
| O14 | S12 | C15 | C20 | 113.7° | 156.5° |
| O14 | S12 | C15 | C16 | 65.8° | 23.5° |
| O14 | S12 | N11 | H37 | 30.6° | 126.2° |
| S12 | C15 | C20 | C16 | 179.5° | 180.0° |
| S12 | C15 | C16 | C17 | 179.2° | 180.0° |
| S12 | C15 | C20 | C19 | 179.3° | 179.7° |
| S12 | C15 | C20 | H40 | 0.7° | 0.0° |
| S12 | C15 | C16 | H38 | 0.8° | 0.3° |
| C15 | S12 | N11 | H37 | 145.5° | 120.3° |
| C20 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.3° |
| C15 | C20 | C19 | H40 | 180.0° | 179.7° |
| C15 | C20 | C19 | CL21 | 179.4° | 179.7° |
| C20 | C15 | C16 | H38 | 179.7° | 179.6° |
| C15 | C16 | C17 | H38 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C15 | C20 | C19 | 0.2° | 0.3° |
| C16 | C15 | C20 | H40 | 179.8° | 180.0° |
| C15 | C16 | C17 | H39 | 180.0° | 179.6° |
| C16 | C17 | C18 | H39 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | O22 | 179.4° | 179.8° |
| C17 | C18 | C19 | O22 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | CL21 | 179.1° | 180.0° |
| C17 | C18 | O22 | C23 | 3.7° | 0.0° |
| C18 | C17 | C16 | H38 | 180.0° | 179.9° |
| C18 | C19 | C20 | CL21 | 179.5° | 180.0° |
| C19 | C18 | O22 | C23 | 176.0° | 180.0° |
| C18 | C19 | C20 | H40 | 179.9° | 180.0° |
| C19 | C18 | C17 | H39 | 179.7° | 179.6° |
| O22 | C18 | C19 | C20 | 179.3° | 180.0° |
| O22 | C18 | C19 | CL21 | 1.2° | 0.0° |
| C18 | O22 | C23 | C24 | 178.1° | 180.0° |
| O22 | C18 | C17 | H39 | 0.6° | 0.4° |
| C18 | O22 | C23 | H42 | 58.2° | 60.0° |
| C18 | O22 | C23 | H41 | 62.0° | 60.0° |
| CL21 | C19 | C20 | H40 | 0.6° | 0.0° |
| O22 | C23 | C24 | H42 | 119.9° | 120.0° |
| O22 | C23 | C24 | H41 | 119.9° | 120.0° |
| O22 | C23 | C24 | C27 | 122.2° | 175.0° |
| O22 | C23 | C24 | C25 | 21.8° | 87.5° |
| O22 | C23 | H42 | H41 | 120.3° | 119.9° |
| O22 | C23 | C24 | H43 | 110.3° | 43.8° |
| C23 | C24 | C27 | C25 | 119.1° | 114.5° |
| C23 | C24 | C27 | H43 | 127.7° | 130.9° |
| C23 | C24 | C25 | H43 | 132.2° | 130.8° |
| C23 | C24 | C25 | C26 | 95.9° | 140.0° |
| C23 | C24 | C27 | C26 | 100.4° | 139.9° |
| C24 | C23 | H42 | H41 | 120.3° | 120.1° |
| C23 | C24 | C25 | H44 | 20.4° | 105.5° |
| C23 | C24 | C25 | H45 | 147.8° | 25.5° |
| C23 | C24 | C27 | H49 | 143.4° | 25.4° |
| C23 | C24 | C27 | H48 | 15.9° | 105.5° |
| C27 | C24 | C25 | H43 | 113.1° | 114.6° |
| C27 | C24 | C25 | C26 | 18.7° | 25.4° |
| C24 | C27 | C26 | H49 | 116.2° | 114.6° |
| C24 | C27 | C26 | H48 | 116.3° | 114.6° |
| C24 | C27 | C26 | H46 | 97.5° | 140.0° |
| C24 | C27 | C26 | H47 | 134.9° | 89.2° |
| C27 | C24 | C23 | H42 | 117.9° | 55.0° |
| C27 | C24 | C23 | H41 | 2.4° | 65.0° |
| C27 | C24 | C25 | H44 | 135.0° | 140.0° |
| C27 | C24 | C25 | H45 | 97.5° | 89.1° |
| C24 | C27 | H49 | H48 | 130.0° | 131.2° |
| C24 | C25 | C26 | H44 | 116.3° | 114.5° |
| C24 | C25 | C26 | H45 | 116.3° | 114.5° |
| C24 | C25 | C26 | H46 | 97.5° | 140.0° |
| C24 | C25 | C26 | H47 | 135.0° | 89.1° |
| C25 | C24 | C23 | H42 | 141.7° | 152.5° |
| C25 | C24 | C23 | H41 | 98.0° | 32.5° |
| C24 | C25 | H44 | H45 | 129.9° | 131.3° |
| C25 | C24 | C27 | H49 | 97.5° | 89.1° |
| C25 | C24 | C27 | H48 | 135.0° | 140.0° |
| C25 | C26 | C27 | H46 | 116.3° | 114.6° |
| C25 | C26 | C27 | H47 | 116.2° | 114.6° |
| C25 | C26 | H46 | H47 | 130.0° | 131.3° |
| C26 | C25 | C24 | H43 | 131.8° | 89.2° |
| C26 | C25 | H44 | H45 | 130.0° | 131.3° |
| C25 | C26 | C27 | H49 | 97.5° | 89.1° |
| C25 | C26 | C27 | H48 | 135.0° | 140.0° |
| C27 | C26 | H46 | H47 | 130.0° | 131.2° |
| C26 | C27 | C24 | H43 | 131.9° | 89.2° |
| C27 | C26 | C25 | H44 | 135.0° | 139.9° |
| C27 | C26 | C25 | H45 | 97.5° | 89.1° |
| C26 | C27 | H49 | H48 | 130.0° | 131.2° |
| O29 | C28 | O30 | H50 | 0.0° | 0.0° |
| H36 | C7 | C6 | H35 | 1.0° | 0.0° |
| H38 | C16 | C17 | H39 | 0.0° | 0.1° |
| H46 | C26 | C25 | H44 | 18.8° | 105.5° |
| H46 | C26 | C25 | H45 | 146.2° | 25.4° |
| H46 | C26 | C27 | H49 | 146.2° | 25.4° |
| H46 | C26 | C27 | H48 | 18.7° | 105.5° |
| H47 | C26 | C25 | H44 | 108.7° | 25.4° |
| H47 | C26 | C25 | H45 | 18.7° | 156.4° |
| H47 | C26 | C27 | H49 | 18.7° | 156.3° |
| H47 | C26 | C27 | H48 | 108.8° | 25.4° |
| H33 | C1 | H32 | H31 | 120.0° | 120.1° |
| H42 | C23 | C24 | H43 | 9.6° | 76.2° |
| H41 | C23 | C24 | H43 | 129.9° | 163.7° |
| H43 | C24 | C25 | H44 | 111.9° | 25.4° |
| H43 | C24 | C25 | H45 | 15.6° | 156.3° |
| H43 | C24 | C27 | H49 | 15.7° | 156.3° |
| H43 | C24 | C27 | H48 | 111.9° | 25.4° |
