A1H4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL5 | C4 | sing | 1.74Å | 1.74Å | |
| C7 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.47Å | 1.49Å | |
| C26 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.46Å | |
| C10 | N11 | sing | 1.40Å | 1.42Å | |
| C21 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | S12 | sing | 1.66Å | 1.67Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| O14 | S12 | doub | 1.42Å | 1.43Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | N15 | sing | 1.47Å | 1.48Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| N15 | S12 | sing | 1.66Å | 1.61Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| S12 | O13 | doub | 1.42Å | 1.43Å | |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.08Å | 1.08Å | |
| C7 | H34 | sing | 1.08Å | 1.08Å | |
| C8 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.08Å | 1.08Å | |
| N11 | H37 | sing | 0.97Å | 1.00Å | |
| C18 | H40 | sing | 1.08Å | 1.08Å | |
| N22 | H27 | sing | 1.01Å | 1.00Å | |
| N22 | H28 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL5 | C4 | C6 | 124.5° | 126.5° |
| CL5 | C4 | C3 | 127.2° | 126.5° |
| C8 | C7 | C6 | 119.1° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.6° |
| C8 | C7 | H34 | 120.4° | 120.0° |
| C7 | C8 | H35 | 119.7° | 119.7° |
| C7 | C6 | C4 | 132.9° | 134.0° |
| C7 | C6 | C26 | 121.1° | 120.0° |
| C6 | C7 | H34 | 120.4° | 120.1° |
| C6 | C4 | C3 | 107.9° | 107.0° |
| C4 | C6 | C26 | 106.0° | 106.1° |
| C4 | C3 | N2 | 109.8° | 109.9° |
| C4 | C3 | H33 | 125.1° | 125.1° |
| C8 | C9 | C10 | 121.0° | 120.6° |
| C9 | C8 | H35 | 119.8° | 119.7° |
| C8 | C9 | H36 | 119.5° | 119.8° |
| C6 | C26 | N2 | 108.3° | 107.2° |
| C6 | C26 | C10 | 119.0° | 119.3° |
| C3 | N2 | C26 | 108.0° | 109.8° |
| C3 | N2 | C1 | 124.5° | 125.1° |
| N2 | C3 | H33 | 125.1° | 125.0° |
| C9 | C10 | C26 | 119.2° | 119.6° |
| C9 | C10 | N11 | 120.5° | 120.2° |
| C10 | C9 | H36 | 119.5° | 119.7° |
| N22 | C21 | C20 | 112.4° | 109.5° |
| N22 | C21 | H43 | 108.7° | 109.5° |
| N22 | C21 | H42 | 108.8° | 109.5° |
| C21 | N22 | H27 | 109.5° | 111.0° |
| C21 | N22 | H28 | 109.4° | 111.0° |
| N2 | C26 | C10 | 132.7° | 133.5° |
| C26 | N2 | C1 | 127.5° | 125.1° |
| C26 | C10 | N11 | 120.3° | 120.2° |
| N2 | C1 | H32 | 109.5° | 109.4° |
| N2 | C1 | H30 | 109.5° | 109.5° |
| N2 | C1 | H31 | 109.4° | 109.5° |
| C10 | N11 | S12 | 119.2° | 120.1° |
| C10 | N11 | H37 | 107.0° | 120.0° |
| C21 | C20 | C23 | 120.5° | 120.0° |
| C21 | C20 | C19 | 121.1° | 120.0° |
| C20 | C21 | H43 | 108.7° | 109.5° |
| C20 | C21 | H42 | 108.8° | 109.5° |
| C23 | C20 | C19 | 118.4° | 119.9° |
| C20 | C23 | C24 | 121.0° | 120.0° |
| C20 | C23 | H44 | 119.5° | 120.0° |
| C20 | C19 | C18 | 121.1° | 120.0° |
| C20 | C19 | H41 | 119.5° | 120.0° |
| C23 | C24 | C25 | 129.5° | 131.2° |
| C23 | C24 | C17 | 120.0° | 120.0° |
| C24 | C23 | H44 | 119.5° | 120.0° |
| N11 | S12 | O14 | 106.7° | 106.4° |
| N11 | S12 | N15 | 106.1° | 107.2° |
| N11 | S12 | O13 | 108.1° | 106.4° |
| S12 | N11 | H37 | 107.0° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.1° |
| C18 | C19 | H41 | 119.5° | 120.0° |
| C19 | C18 | H40 | 120.0° | 120.0° |
| O14 | S12 | N15 | 108.1° | 106.4° |
| O14 | S12 | O13 | 119.3° | 123.2° |
| C25 | C24 | C17 | 110.6° | 108.8° |
| C24 | C25 | N15 | 101.6° | 107.6° |
| C24 | C25 | H46 | 111.4° | 109.8° |
| C24 | C25 | H45 | 111.4° | 109.8° |
| C24 | C17 | C18 | 119.4° | 120.0° |
| C24 | C17 | C16 | 110.4° | 108.9° |
| C18 | C17 | C16 | 130.1° | 131.2° |
| C17 | C18 | H40 | 119.9° | 120.0° |
| C25 | N15 | S12 | 122.5° | 126.5° |
| C25 | N15 | C16 | 111.4° | 106.9° |
| N15 | C25 | H46 | 111.4° | 109.9° |
| N15 | C25 | H45 | 111.4° | 109.8° |
| C17 | C16 | N15 | 101.5° | 107.8° |
| C17 | C16 | H38 | 111.4° | 109.8° |
| C17 | C16 | H39 | 111.4° | 109.8° |
| S12 | N15 | C16 | 124.1° | 126.6° |
| N15 | S12 | O13 | 107.9° | 106.4° |
| N15 | C16 | H38 | 111.4° | 109.8° |
| N15 | C16 | H39 | 111.4° | 109.8° |
| H32 | C1 | H30 | 109.5° | 109.5° |
| H32 | C1 | H31 | 109.5° | 109.5° |
| H30 | C1 | H31 | 109.5° | 109.5° |
| H38 | C16 | H39 | 109.5° | 109.8° |
| H43 | C21 | H42 | 109.5° | 109.5° |
| H46 | C25 | H45 | 109.4° | 109.9° |
| H27 | N22 | H28 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL5 | C4 | C6 | C7 | 7.2° | 0.5° |
| CL5 | C4 | C6 | C3 | 172.9° | 179.7° |
| CL5 | C4 | C6 | C26 | 172.9° | 180.0° |
| CL5 | C4 | C3 | N2 | 172.6° | 179.7° |
| CL5 | C4 | C3 | H33 | 7.4° | 0.0° |
| C8 | C7 | C6 | H34 | 180.0° | 180.0° |
| C8 | C7 | C6 | C4 | 180.0° | 179.5° |
| C7 | C8 | C9 | H35 | 180.0° | 179.9° |
| C8 | C7 | C6 | C26 | 0.0° | 0.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H36 | 180.0° | 179.9° |
| C7 | C6 | C4 | C26 | 180.0° | 179.5° |
| C7 | C6 | C4 | C3 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C26 | N2 | 180.0° | 180.0° |
| C7 | C6 | C26 | C10 | 0.0° | 0.0° |
| C6 | C7 | C8 | H35 | 180.0° | 179.9° |
| C6 | C4 | C3 | N2 | 0.0° | 0.0° |
| C4 | C6 | C26 | N2 | 0.0° | 0.4° |
| C4 | C6 | C26 | C10 | 180.0° | 179.6° |
| C6 | C4 | C3 | H33 | 180.0° | 179.7° |
| C4 | C6 | C7 | H34 | 0.0° | 0.6° |
| C3 | C4 | C6 | C26 | 0.0° | 0.2° |
| C4 | C3 | N2 | H33 | 180.0° | 179.7° |
| C4 | C3 | N2 | C26 | 0.0° | 0.2° |
| C4 | C3 | N2 | C1 | 180.0° | 179.8° |
| C8 | C9 | C10 | H36 | 180.0° | 180.0° |
| C8 | C9 | C10 | C26 | 0.0° | 0.0° |
| C8 | C9 | C10 | N11 | 179.9° | 179.9° |
| C9 | C8 | C7 | H34 | 180.0° | 179.9° |
| C6 | C26 | N2 | C3 | 0.0° | 0.4° |
| C6 | C26 | C10 | C9 | 0.0° | 0.0° |
| C6 | C26 | N2 | C10 | 180.0° | 180.0° |
| C6 | C26 | N2 | C1 | 180.0° | 179.7° |
| C6 | C26 | C10 | N11 | 179.9° | 179.9° |
| C26 | C6 | C7 | H34 | 180.0° | 179.9° |
| C3 | N2 | C26 | C1 | 180.0° | 180.0° |
| C3 | N2 | C26 | C10 | 180.0° | 179.6° |
| C3 | N2 | C1 | H32 | 180.0° | 90.1° |
| C3 | N2 | C1 | H30 | 60.0° | 150.0° |
| C3 | N2 | C1 | H31 | 60.0° | 29.9° |
| C9 | C10 | C26 | N2 | 180.0° | 180.0° |
| C9 | C10 | C26 | N11 | 179.9° | 180.0° |
| C9 | C10 | N11 | S12 | 83.2° | 35.5° |
| C10 | C9 | C8 | H35 | 180.0° | 180.0° |
| C9 | C10 | N11 | H37 | 38.1° | 144.6° |
| N22 | C21 | C20 | H43 | 120.4° | 120.0° |
| N22 | C21 | C20 | H42 | 120.4° | 120.0° |
| N22 | C21 | C20 | C23 | 71.2° | 90.0° |
| N22 | C21 | C20 | C19 | 108.9° | 90.0° |
| N22 | C21 | H43 | H42 | 118.7° | 120.0° |
| C21 | N22 | H27 | H28 | 120.0° | 124.0° |
| N2 | C26 | C10 | N11 | 0.1° | 0.0° |
| C26 | N2 | C1 | H32 | 0.0° | 90.0° |
| C26 | N2 | C1 | H30 | 120.0° | 30.0° |
| C26 | N2 | C1 | H31 | 120.0° | 150.0° |
| C26 | N2 | C3 | H33 | 180.0° | 180.0° |
| C10 | C26 | N2 | C1 | 0.0° | 0.4° |
| C26 | C10 | N11 | S12 | 96.7° | 144.5° |
| C26 | C10 | C9 | H36 | 180.0° | 179.9° |
| C26 | C10 | N11 | H37 | 142.0° | 35.5° |
| N2 | C1 | H32 | H30 | 120.0° | 119.9° |
| N2 | C1 | H32 | H31 | 120.0° | 120.0° |
| N2 | C1 | H30 | H31 | 120.0° | 120.0° |
| C1 | N2 | C3 | H33 | 0.0° | 0.1° |
| C10 | N11 | S12 | H37 | 121.4° | 179.9° |
| C10 | N11 | S12 | O14 | 35.4° | 53.3° |
| C10 | N11 | S12 | N15 | 79.7° | 60.2° |
| C10 | N11 | S12 | O13 | 164.8° | 173.8° |
| N11 | C10 | C9 | H36 | 0.1° | 0.1° |
| C21 | C20 | C23 | C19 | 179.9° | 180.0° |
| C21 | C20 | C23 | C24 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 180.0° | 180.0° |
| C21 | C20 | C19 | H41 | 0.0° | 0.1° |
| C20 | C21 | H43 | H42 | 118.7° | 120.0° |
| C21 | C20 | C23 | H44 | 0.0° | 0.0° |
| C20 | C21 | N22 | H27 | 180.0° | 56.0° |
| C20 | C21 | N22 | H28 | 60.0° | 180.0° |
| C20 | C23 | C24 | H44 | 180.0° | 179.9° |
| C23 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C23 | C24 | C25 | 180.0° | 180.0° |
| C20 | C23 | C24 | C17 | 0.1° | 0.0° |
| C23 | C20 | C19 | H41 | 179.9° | 179.9° |
| C23 | C20 | C21 | H43 | 49.3° | 150.0° |
| C23 | C20 | C21 | H42 | 168.4° | 30.0° |
| C19 | C20 | C23 | C24 | 0.1° | 0.0° |
| C20 | C19 | C18 | H41 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | H43 | 130.7° | 30.0° |
| C19 | C20 | C21 | H42 | 11.5° | 150.0° |
| C19 | C20 | C23 | H44 | 180.0° | 180.0° |
| C20 | C19 | C18 | H40 | 180.0° | 180.0° |
| C23 | C24 | C25 | C17 | 179.9° | 179.9° |
| C23 | C24 | C17 | C18 | 0.1° | 0.0° |
| C23 | C24 | C25 | N15 | 167.8° | 180.0° |
| C23 | C24 | C17 | C16 | 180.0° | 179.9° |
| C23 | C24 | C25 | H46 | 49.1° | 60.4° |
| C23 | C24 | C25 | H45 | 73.5° | 60.5° |
| N11 | S12 | O14 | N15 | 113.8° | 114.0° |
| N11 | S12 | O14 | O13 | 122.6° | 123.0° |
| N11 | S12 | N15 | C25 | 143.8° | 90.1° |
| N11 | S12 | N15 | O13 | 115.6° | 113.6° |
| N11 | S12 | N15 | C16 | 53.8° | 90.0° |
| C19 | C18 | C17 | C24 | 0.1° | 0.0° |
| C19 | C18 | C17 | H40 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 180.0° | 179.9° |
| O14 | S12 | N15 | C25 | 29.7° | 156.5° |
| O14 | S12 | N15 | O13 | 130.3° | 132.9° |
| O14 | S12 | N15 | C16 | 167.9° | 23.5° |
| O14 | S12 | N11 | H37 | 156.7° | 126.8° |
| C25 | C24 | C17 | C18 | 180.0° | 180.0° |
| C24 | C25 | N15 | H46 | 118.7° | 119.5° |
| C24 | C25 | N15 | H45 | 118.8° | 119.5° |
| C25 | C24 | C17 | C16 | 0.0° | 0.0° |
| C24 | C25 | N15 | S12 | 174.9° | 180.0° |
| C24 | C25 | N15 | C16 | 20.7° | 0.0° |
| C25 | C24 | C23 | H44 | 0.0° | 0.1° |
| C24 | C25 | H46 | H45 | 123.7° | 120.8° |
| C24 | C17 | C18 | C16 | 180.0° | 180.0° |
| C17 | C24 | C25 | N15 | 12.3° | 0.0° |
| C24 | C17 | C16 | N15 | 12.2° | 0.0° |
| C24 | C17 | C16 | H38 | 106.5° | 119.6° |
| C24 | C17 | C16 | H39 | 130.9° | 119.6° |
| C17 | C24 | C23 | H44 | 180.0° | 180.0° |
| C17 | C24 | C25 | H46 | 131.0° | 119.5° |
| C17 | C24 | C25 | H45 | 106.5° | 119.5° |
| C24 | C17 | C18 | H40 | 180.0° | 180.0° |
| C18 | C17 | C16 | N15 | 167.7° | 180.0° |
| C18 | C17 | C16 | H38 | 73.6° | 60.4° |
| C18 | C17 | C16 | H39 | 49.1° | 60.4° |
| C17 | C18 | C19 | H41 | 179.9° | 180.0° |
| C25 | N15 | C16 | C17 | 20.7° | 0.0° |
| C25 | N15 | S12 | C16 | 162.4° | 180.0° |
| C25 | N15 | S12 | O13 | 100.6° | 23.5° |
| C25 | N15 | C16 | H38 | 98.0° | 119.6° |
| C25 | N15 | C16 | H39 | 139.4° | 119.6° |
| N15 | C25 | H46 | H45 | 123.6° | 121.0° |
| C17 | C16 | N15 | S12 | 175.2° | 180.0° |
| C17 | C16 | N15 | H38 | 118.7° | 119.6° |
| C17 | C16 | N15 | H39 | 118.7° | 119.6° |
| C17 | C16 | H38 | H39 | 123.7° | 120.9° |
| C16 | C17 | C18 | H40 | 0.0° | 0.0° |
| S12 | N15 | C16 | H38 | 66.1° | 60.4° |
| S12 | N15 | C16 | H39 | 56.5° | 60.4° |
| S12 | N15 | C25 | H46 | 56.2° | 60.5° |
| S12 | N15 | C25 | H45 | 66.3° | 60.5° |
| N15 | S12 | N11 | H37 | 41.6° | 119.8° |
| C16 | N15 | S12 | O13 | 61.8° | 156.4° |
| N15 | C16 | H38 | H39 | 123.7° | 120.8° |
| C16 | N15 | C25 | H46 | 139.4° | 119.5° |
| C16 | N15 | C25 | H45 | 98.1° | 119.5° |
| O13 | S12 | N11 | H37 | 73.8° | 6.2° |
| H32 | C1 | H30 | H31 | 120.0° | 120.1° |
| H34 | C7 | C8 | H35 | 0.0° | 0.0° |
| H35 | C8 | C9 | H36 | 0.0° | 0.0° |
| H41 | C19 | C18 | H40 | 0.1° | 0.0° |
| H43 | C21 | N22 | H27 | 59.6° | 64.0° |
| H43 | C21 | N22 | H28 | 60.4° | 60.0° |
| H42 | C21 | N22 | H27 | 59.5° | 176.0° |
| H42 | C21 | N22 | H28 | 179.6° | 60.0° |
