A1IV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.40Å | 1.41Å | |
| C18 | N19 | sing | 1.40Å | 1.42Å | |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | C29 | sing | 1.47Å | 1.47Å | |
| N12 | C11 | sing | 1.47Å | 1.46Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| O21 | S20 | doub | 1.42Å | 1.43Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| N19 | S20 | sing | 1.66Å | 1.63Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C23 | S20 | sing | 1.76Å | 1.76Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| S20 | O22 | doub | 1.42Å | 1.43Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C30 | N9 | sing | 1.47Å | 1.46Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C10 | N9 | sing | 1.47Å | 1.47Å | |
| N9 | C8 | sing | 1.40Å | 1.42Å | |
| C3 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.08Å | 1.08Å | |
| C6 | H36 | sing | 1.08Å | 1.08Å | |
| C7 | H37 | sing | 1.08Å | 1.08Å | |
| C10 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| C11 | H41 | sing | 1.09Å | 1.10Å | |
| C11 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.08Å | 1.08Å | |
| C15 | H43 | sing | 1.08Å | 1.08Å | |
| C16 | H44 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C28 | H51 | sing | 1.08Å | 1.08Å | |
| C17 | H45 | sing | 1.08Å | 1.08Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C4 | H34 | sing | 1.08Å | 1.08Å | |
| N19 | H46 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.0° | 120.2° |
| C15 | C16 | C17 | 120.0° | 120.2° |
| C16 | C15 | H43 | 120.0° | 119.9° |
| C15 | C16 | H44 | 120.0° | 119.9° |
| C15 | C14 | C13 | 120.6° | 120.0° |
| C15 | C14 | H42 | 119.7° | 120.0° |
| C14 | C15 | H43 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C17 | C16 | H44 | 120.0° | 119.9° |
| C16 | C17 | H45 | 119.7° | 120.0° |
| C14 | C13 | C18 | 119.3° | 119.9° |
| C14 | C13 | N12 | 121.7° | 120.1° |
| C13 | C14 | H42 | 119.7° | 120.0° |
| C17 | C18 | C13 | 119.5° | 119.8° |
| C17 | C18 | N19 | 122.0° | 120.1° |
| C18 | C17 | H45 | 119.7° | 120.0° |
| C18 | C13 | N12 | 119.0° | 120.0° |
| C13 | C18 | N19 | 118.4° | 120.2° |
| C13 | N12 | C29 | 117.0° | 111.0° |
| C13 | N12 | C11 | 115.1° | 111.0° |
| C18 | N19 | S20 | 123.9° | 120.0° |
| C18 | N19 | H46 | 105.7° | 120.0° |
| C28 | C27 | C26 | 120.0° | 120.0° |
| C27 | C28 | C23 | 119.8° | 120.0° |
| C28 | C27 | H50 | 120.0° | 119.9° |
| C27 | C28 | H51 | 120.1° | 120.1° |
| C27 | C26 | C25 | 120.1° | 120.0° |
| C27 | C26 | H49 | 119.9° | 120.0° |
| C26 | C27 | H50 | 120.0° | 120.0° |
| C28 | C23 | S20 | 119.8° | 120.0° |
| C28 | C23 | C24 | 120.3° | 120.0° |
| C23 | C28 | H51 | 120.1° | 120.0° |
| C29 | N12 | C11 | 111.4° | 110.9° |
| N12 | C29 | C30 | 110.8° | 109.4° |
| N12 | C29 | H53 | 109.1° | 109.5° |
| N12 | C29 | H52 | 109.2° | 109.5° |
| N12 | C11 | C10 | 111.7° | 109.4° |
| N12 | C11 | H41 | 108.9° | 109.5° |
| N12 | C11 | H40 | 108.9° | 109.5° |
| C29 | C30 | N9 | 109.6° | 109.4° |
| C30 | C29 | H53 | 109.2° | 109.4° |
| C30 | C29 | H52 | 109.2° | 109.5° |
| C29 | C30 | H54 | 109.4° | 109.5° |
| C29 | C30 | H55 | 109.4° | 109.5° |
| O21 | S20 | N19 | 106.4° | 106.4° |
| O21 | S20 | C23 | 107.7° | 106.4° |
| O21 | S20 | O22 | 119.7° | 123.1° |
| C26 | C25 | C24 | 120.0° | 120.0° |
| C26 | C25 | H48 | 120.0° | 120.0° |
| C25 | C26 | H49 | 119.9° | 120.0° |
| N19 | S20 | C23 | 107.7° | 107.2° |
| N19 | S20 | O22 | 106.6° | 106.4° |
| S20 | N19 | H46 | 105.7° | 120.0° |
| C11 | C10 | N9 | 111.2° | 109.3° |
| C11 | C10 | H39 | 109.0° | 109.5° |
| C11 | C10 | H38 | 109.0° | 109.5° |
| C10 | C11 | H41 | 108.9° | 109.4° |
| C10 | C11 | H40 | 108.9° | 109.5° |
| S20 | C23 | C24 | 119.9° | 120.0° |
| C23 | S20 | O22 | 108.2° | 106.4° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C23 | C24 | H47 | 120.1° | 120.0° |
| C1 | O2 | C3 | 119.5° | 117.0° |
| O2 | C1 | H32 | 109.5° | 109.4° |
| O2 | C1 | H31 | 109.5° | 109.5° |
| O2 | C1 | H33 | 109.5° | 109.5° |
| C25 | C24 | H47 | 120.1° | 120.0° |
| C24 | C25 | H48 | 120.0° | 120.1° |
| C30 | N9 | C10 | 110.7° | 110.9° |
| C30 | N9 | C8 | 119.2° | 111.0° |
| N9 | C30 | H54 | 109.4° | 109.5° |
| N9 | C30 | H55 | 109.4° | 109.5° |
| O2 | C3 | C8 | 115.5° | 120.1° |
| O2 | C3 | C4 | 124.7° | 120.1° |
| C10 | N9 | C8 | 117.9° | 111.0° |
| N9 | C10 | H39 | 109.1° | 109.5° |
| N9 | C10 | H38 | 109.1° | 109.5° |
| N9 | C8 | C3 | 119.7° | 120.0° |
| N9 | C8 | C7 | 121.9° | 120.1° |
| C8 | C3 | C4 | 119.9° | 119.8° |
| C3 | C8 | C7 | 118.4° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H34 | 119.8° | 120.0° |
| C8 | C7 | C6 | 120.8° | 119.9° |
| C8 | C7 | H37 | 119.6° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.2° |
| C4 | C5 | H35 | 119.9° | 119.9° |
| C5 | C4 | H34 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.2° |
| C7 | C6 | H36 | 119.9° | 119.9° |
| C6 | C7 | H37 | 119.6° | 120.0° |
| C6 | C5 | H35 | 119.8° | 119.9° |
| C5 | C6 | H36 | 119.8° | 119.9° |
| H32 | C1 | H31 | 109.5° | 109.5° |
| H32 | C1 | H33 | 109.4° | 109.5° |
| H31 | C1 | H33 | 109.5° | 109.5° |
| H39 | C10 | H38 | 109.5° | 109.5° |
| H41 | C11 | H40 | 109.5° | 109.5° |
| H53 | C29 | H52 | 109.4° | 109.5° |
| H54 | C30 | H55 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H43 | 180.0° | 180.0° |
| C15 | C16 | C17 | H44 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C15 | C14 | H42 | 179.9° | 180.0° |
| C15 | C16 | C17 | H45 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C14 | C13 | H42 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.0° |
| C15 | C14 | C13 | N12 | 179.8° | 179.7° |
| C14 | C15 | C16 | H44 | 180.0° | 180.0° |
| C16 | C17 | C18 | H45 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.1° | 0.1° |
| C16 | C17 | C18 | N19 | 180.0° | 179.7° |
| C17 | C16 | C15 | H43 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.2° | 0.1° |
| C14 | C13 | C18 | N12 | 179.6° | 179.7° |
| C14 | C13 | C18 | N19 | 179.9° | 179.7° |
| C14 | C13 | N12 | C29 | 54.9° | 59.7° |
| C14 | C13 | N12 | C11 | 78.8° | 64.1° |
| C13 | C14 | C15 | H43 | 179.9° | 180.0° |
| C17 | C18 | C13 | N19 | 179.9° | 179.8° |
| C17 | C18 | C13 | N12 | 179.8° | 179.8° |
| C17 | C18 | N19 | S20 | 62.2° | 35.5° |
| C18 | C17 | C16 | H44 | 180.0° | 180.0° |
| C17 | C18 | N19 | H46 | 59.8° | 144.4° |
| C18 | C13 | N12 | C29 | 125.5° | 120.0° |
| C18 | C13 | N12 | C11 | 100.8° | 116.3° |
| C13 | C18 | N19 | S20 | 117.9° | 144.3° |
| C18 | C13 | C14 | H42 | 179.8° | 180.0° |
| C13 | C18 | C17 | H45 | 179.9° | 180.0° |
| C13 | C18 | N19 | H46 | 120.1° | 35.8° |
| N12 | C13 | C18 | N19 | 0.3° | 0.0° |
| C13 | N12 | C29 | C11 | 135.3° | 123.8° |
| C13 | N12 | C29 | C30 | 168.7° | 176.8° |
| C13 | N12 | C11 | C10 | 170.3° | 176.8° |
| C13 | N12 | C11 | H41 | 69.3° | 56.9° |
| C13 | N12 | C11 | H40 | 50.0° | 63.2° |
| N12 | C13 | C14 | H42 | 0.2° | 0.3° |
| C13 | N12 | C29 | H53 | 48.5° | 63.3° |
| C13 | N12 | C29 | H52 | 71.1° | 56.9° |
| C18 | N19 | S20 | O21 | 62.9° | 53.1° |
| C18 | N19 | S20 | H46 | 122.0° | 179.9° |
| C18 | N19 | S20 | C23 | 52.4° | 60.4° |
| C18 | N19 | S20 | O22 | 168.4° | 174.0° |
| N19 | C18 | C17 | H45 | 0.0° | 0.2° |
| C28 | C27 | C26 | H50 | 180.0° | 179.3° |
| C27 | C28 | C23 | H51 | 180.0° | 179.4° |
| C28 | C27 | C26 | C25 | 0.0° | 0.3° |
| C27 | C28 | C23 | S20 | 179.9° | 179.7° |
| C27 | C28 | C23 | C24 | 0.1° | 0.6° |
| C28 | C27 | C26 | H49 | 180.0° | 179.7° |
| C26 | C27 | C28 | C23 | 0.0° | 0.6° |
| C27 | C26 | C25 | H49 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.0° | 0.0° |
| C27 | C26 | C25 | H48 | 180.0° | 180.0° |
| C26 | C27 | C28 | H51 | 180.0° | 180.0° |
| C28 | C23 | S20 | O21 | 40.0° | 23.3° |
| C28 | C23 | S20 | N19 | 74.4° | 90.3° |
| C28 | C23 | S20 | C24 | 179.8° | 179.7° |
| C28 | C23 | S20 | O22 | 170.7° | 156.2° |
| C28 | C23 | C24 | C25 | 0.1° | 0.3° |
| C28 | C23 | C24 | H47 | 179.9° | 179.7° |
| C23 | C28 | C27 | H50 | 179.9° | 180.0° |
| N12 | C29 | C30 | H53 | 120.2° | 120.0° |
| N12 | C29 | C30 | H52 | 120.2° | 120.0° |
| C29 | N12 | C11 | C10 | 53.4° | 59.4° |
| N12 | C29 | C30 | N9 | 58.6° | 58.4° |
| C29 | N12 | C11 | H41 | 66.9° | 179.3° |
| C29 | N12 | C11 | H40 | 173.7° | 60.6° |
| N12 | C29 | H53 | H52 | 119.4° | 120.1° |
| N12 | C29 | C30 | H54 | 61.4° | 61.6° |
| N12 | C29 | C30 | H55 | 178.7° | 178.4° |
| C11 | N12 | C29 | C30 | 55.9° | 59.3° |
| N12 | C11 | C10 | H41 | 120.3° | 119.9° |
| N12 | C11 | C10 | H40 | 120.3° | 120.0° |
| N12 | C11 | C10 | N9 | 53.7° | 58.4° |
| N12 | C11 | C10 | H39 | 174.0° | 178.4° |
| N12 | C11 | C10 | H38 | 66.6° | 61.5° |
| N12 | C11 | H41 | H40 | 119.0° | 120.1° |
| C11 | N12 | C29 | H53 | 176.2° | 60.6° |
| C11 | N12 | C29 | H52 | 64.3° | 179.3° |
| C29 | C30 | N9 | H54 | 120.0° | 119.9° |
| C29 | C30 | N9 | H55 | 120.0° | 120.0° |
| C29 | C30 | N9 | C10 | 59.0° | 59.3° |
| C29 | C30 | N9 | C8 | 159.3° | 176.8° |
| C30 | C29 | H53 | H52 | 119.4° | 120.0° |
| C29 | C30 | H54 | H55 | 119.9° | 120.1° |
| O21 | S20 | N19 | C23 | 115.2° | 113.5° |
| O21 | S20 | N19 | O22 | 128.8° | 133.0° |
| O21 | S20 | C23 | O22 | 130.7° | 132.9° |
| O21 | S20 | C23 | C24 | 140.2° | 156.4° |
| O21 | S20 | N19 | H46 | 59.1° | 126.8° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H48 | 180.0° | 180.0° |
| C26 | C25 | C24 | H47 | 179.9° | 180.0° |
| C25 | C26 | C27 | H50 | 180.0° | 179.6° |
| N19 | S20 | C23 | O22 | 114.9° | 113.6° |
| N19 | S20 | C23 | C24 | 105.4° | 90.0° |
| C11 | C10 | N9 | C30 | 56.8° | 59.3° |
| C11 | C10 | N9 | H39 | 120.2° | 119.9° |
| C11 | C10 | N9 | H38 | 120.3° | 120.0° |
| C11 | C10 | N9 | C8 | 160.9° | 176.8° |
| C11 | C10 | H39 | H38 | 119.2° | 120.1° |
| C10 | C11 | H41 | H40 | 119.0° | 120.1° |
| S20 | C23 | C24 | C25 | 179.9° | 180.0° |
| S20 | C23 | C24 | H47 | 0.1° | 0.0° |
| S20 | C23 | C28 | H51 | 0.1° | 0.3° |
| C23 | S20 | N19 | H46 | 174.3° | 119.6° |
| C24 | C23 | S20 | O22 | 9.5° | 23.5° |
| C23 | C24 | C25 | H47 | 180.0° | 180.0° |
| C23 | C24 | C25 | H48 | 179.9° | 180.0° |
| C24 | C23 | C28 | H51 | 179.9° | 180.0° |
| O22 | S20 | N19 | H46 | 69.7° | 6.1° |
| C1 | O2 | C3 | C8 | 177.8° | 179.9° |
| C1 | O2 | C3 | C4 | 2.3° | 0.3° |
| O2 | C1 | H32 | H31 | 120.0° | 120.0° |
| O2 | C1 | H32 | H33 | 120.0° | 120.0° |
| O2 | C1 | H31 | H33 | 120.0° | 120.0° |
| C24 | C25 | C26 | H49 | 180.0° | 180.0° |
| C30 | N9 | C10 | C8 | 142.3° | 123.9° |
| C30 | N9 | C8 | C3 | 63.4° | 116.2° |
| C30 | N9 | C8 | C7 | 117.3° | 63.8° |
| C30 | N9 | C10 | H39 | 177.0° | 179.3° |
| C30 | N9 | C10 | H38 | 63.4° | 60.7° |
| N9 | C30 | C29 | H53 | 178.8° | 61.6° |
| N9 | C30 | C29 | H52 | 61.6° | 178.4° |
| N9 | C30 | H54 | H55 | 119.9° | 120.0° |
| O2 | C3 | C8 | N9 | 0.4° | 0.3° |
| O2 | C3 | C8 | C4 | 180.0° | 179.7° |
| O2 | C3 | C8 | C7 | 179.7° | 179.7° |
| O2 | C3 | C4 | C5 | 180.0° | 179.7° |
| C3 | O2 | C1 | H32 | 180.0° | 180.0° |
| C3 | O2 | C1 | H31 | 60.0° | 60.0° |
| C3 | O2 | C1 | H33 | 60.0° | 60.1° |
| O2 | C3 | C4 | H34 | 0.1° | 0.3° |
| C10 | N9 | C8 | C3 | 157.6° | 120.0° |
| C10 | N9 | C8 | C7 | 21.7° | 60.0° |
| N9 | C10 | H39 | H38 | 119.2° | 120.0° |
| N9 | C10 | C11 | H41 | 66.7° | 178.3° |
| N9 | C10 | C11 | H40 | 174.0° | 61.6° |
| C10 | N9 | C30 | H54 | 61.0° | 60.6° |
| C10 | N9 | C30 | H55 | 179.1° | 179.3° |
| N9 | C8 | C3 | C7 | 179.3° | 180.0° |
| N9 | C8 | C3 | C4 | 179.6° | 180.0° |
| N9 | C8 | C7 | C6 | 179.7° | 179.9° |
| N9 | C8 | C7 | H37 | 0.3° | 0.0° |
| C8 | N9 | C10 | H39 | 40.7° | 56.9° |
| C8 | N9 | C10 | H38 | 78.8° | 63.2° |
| C8 | N9 | C30 | H54 | 80.7° | 63.2° |
| C8 | N9 | C30 | H55 | 39.2° | 56.8° |
| C8 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C8 | C7 | C6 | 0.4° | 0.1° |
| C3 | C8 | C7 | H37 | 179.6° | 180.0° |
| C8 | C3 | C4 | H34 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.3° | 0.1° |
| C3 | C4 | C5 | H34 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H35 | 179.9° | 180.0° |
| C8 | C7 | C6 | H37 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H36 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H35 | 180.0° | 179.9° |
| C4 | C5 | C6 | H36 | 180.0° | 180.0° |
| C7 | C6 | C5 | H36 | 180.0° | 179.9° |
| C7 | C6 | C5 | H35 | 179.9° | 180.0° |
| C5 | C6 | C7 | H37 | 179.8° | 180.0° |
| C6 | C5 | C4 | H34 | 179.9° | 180.0° |
| H32 | C1 | H31 | H33 | 120.0° | 120.0° |
| H35 | C5 | C6 | H36 | 0.1° | 0.1° |
| H35 | C5 | C4 | H34 | 0.1° | 0.1° |
| H36 | C6 | C7 | H37 | 0.2° | 0.1° |
| H39 | C10 | C11 | H41 | 53.6° | 61.7° |
| H39 | C10 | C11 | H40 | 65.7° | 58.3° |
| H38 | C10 | C11 | H41 | 173.1° | 58.4° |
| H38 | C10 | C11 | H40 | 53.8° | 178.4° |
| H42 | C14 | C15 | H43 | 0.1° | 0.0° |
| H43 | C15 | C16 | H44 | 0.1° | 0.0° |
| H44 | C16 | C17 | H45 | 0.0° | 0.1° |
| H47 | C24 | C25 | H48 | 0.0° | 0.0° |
| H48 | C25 | C26 | H49 | 0.0° | 0.0° |
| H49 | C26 | C27 | H50 | 0.0° | 0.4° |
| H50 | C27 | C28 | H51 | 0.1° | 0.7° |
| H53 | C29 | C30 | H54 | 58.8° | 178.5° |
| H53 | C29 | C30 | H55 | 61.1° | 58.4° |
| H52 | C29 | C30 | H54 | 178.4° | 58.5° |
| H52 | C29 | C30 | H55 | 58.4° | 61.6° |
