A1H6C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | S5 | sing | 1.81Å | 1.82Å | |
| S5 | C6 | sing | 1.76Å | 1.75Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | O13 | sing | 1.34Å | 1.36Å | |
| O13 | C14 | sing | 1.36Å | 1.42Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.76Å | |
| S18 | O19 | doub | 1.42Å | 1.47Å | |
| S18 | N20 | sing | 1.66Å | 1.55Å | |
| S18 | O21 | doub | 1.42Å | 1.46Å | |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10C | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N20 | H20B | sing | 0.97Å | 1.00Å | |
| N20 | H20A | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 124.1° | 120.0° |
| O1 | C2 | O13 | 122.5° | 120.0° |
| C2 | C3 | C4 | 112.3° | 109.5° |
| C3 | C2 | O13 | 113.5° | 120.0° |
| C2 | C3 | H3B | 108.8° | 109.5° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| C3 | C4 | S5 | 110.6° | 109.5° |
| C4 | C3 | H3B | 108.8° | 109.5° |
| C4 | C3 | H3A | 108.8° | 109.4° |
| C3 | C4 | H4A | 109.2° | 109.5° |
| C3 | C4 | H4B | 109.2° | 109.4° |
| C4 | S5 | C6 | 101.2° | 103.0° |
| S5 | C4 | H4A | 109.2° | 109.5° |
| S5 | C4 | H4B | 109.2° | 109.5° |
| S5 | C6 | C7 | 117.5° | 120.1° |
| S5 | C6 | C12 | 122.8° | 120.1° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C7 | C6 | C12 | 119.7° | 119.9° |
| C6 | C7 | H7 | 120.0° | 120.1° |
| C7 | C8 | C9 | 121.3° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 119.4° | 119.9° |
| C8 | C9 | C10 | 120.9° | 119.9° |
| C8 | C9 | C11 | 118.0° | 120.2° |
| C9 | C8 | H8 | 119.3° | 120.0° |
| C10 | C9 | C11 | 121.1° | 119.9° |
| C9 | C10 | H10C | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C11 | C12 | 121.3° | 120.1° |
| C9 | C11 | H11 | 119.3° | 120.0° |
| C11 | C12 | C6 | 119.8° | 119.9° |
| C12 | C11 | H11 | 119.4° | 119.9° |
| C11 | C12 | H12 | 120.1° | 120.1° |
| C2 | O13 | C14 | 116.8° | 117.0° |
| O13 | C14 | C15 | 116.4° | 120.1° |
| O13 | C14 | C23 | 123.2° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C15 | C14 | C23 | 120.3° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.1° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C16 | C17 | S18 | 120.2° | 119.9° |
| C16 | C17 | C22 | 121.0° | 120.2° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C17 | S18 | O19 | 106.0° | 106.4° |
| C17 | S18 | N20 | 109.1° | 107.2° |
| C17 | S18 | O21 | 105.7° | 106.4° |
| S18 | C17 | C22 | 118.7° | 119.9° |
| O19 | S18 | N20 | 105.9° | 106.4° |
| O19 | S18 | O21 | 118.6° | 123.2° |
| N20 | S18 | O21 | 111.1° | 106.4° |
| S18 | N20 | H20B | 109.5° | 120.0° |
| S18 | N20 | H20A | 109.5° | 120.0° |
| C17 | C22 | C23 | 119.4° | 120.0° |
| C17 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | C14 | 119.7° | 119.9° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C6 | C12 | H12 | 120.1° | 120.1° |
| C14 | C23 | H23 | 120.1° | 120.0° |
| H3B | C3 | H3A | 109.5° | 109.4° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H10C | C10 | H10B | 109.5° | 109.5° |
| H10C | C10 | H10A | 109.5° | 109.4° |
| H10B | C10 | H10A | 109.4° | 109.4° |
| H20B | N20 | H20A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O13 | 179.9° | 179.8° |
| O1 | C2 | C3 | C4 | 31.6° | 0.2° |
| O1 | C2 | O13 | C14 | 3.8° | 2.6° |
| O1 | C2 | C3 | H3B | 152.0° | 120.3° |
| O1 | C2 | C3 | H3A | 88.9° | 119.7° |
| C2 | C3 | C4 | H3B | 120.4° | 120.0° |
| C2 | C3 | C4 | H3A | 120.4° | 120.0° |
| C2 | C3 | C4 | S5 | 63.2° | 180.0° |
| C3 | C2 | O13 | C14 | 176.3° | 177.6° |
| C2 | C3 | H3B | H3A | 118.7° | 120.0° |
| C2 | C3 | C4 | H4A | 176.7° | 60.0° |
| C2 | C3 | C4 | H4B | 57.0° | 60.0° |
| C3 | C4 | S5 | H4A | 120.2° | 120.0° |
| C3 | C4 | S5 | H4B | 120.2° | 120.0° |
| C3 | C4 | S5 | C6 | 79.3° | 180.0° |
| C4 | C3 | C2 | O13 | 148.5° | 180.0° |
| C4 | C3 | H3B | H3A | 118.7° | 120.0° |
| C3 | C4 | H4A | H4B | 119.5° | 120.0° |
| C4 | S5 | C6 | C7 | 100.3° | 180.0° |
| C4 | S5 | C6 | C12 | 81.8° | 0.3° |
| S5 | C4 | C3 | H3B | 57.3° | 60.0° |
| S5 | C4 | C3 | H3A | 176.4° | 60.0° |
| S5 | C4 | H4A | H4B | 119.5° | 120.0° |
| S5 | C6 | C7 | C12 | 177.9° | 179.8° |
| S5 | C6 | C7 | C8 | 177.7° | 179.8° |
| S5 | C6 | C12 | C11 | 177.7° | 179.8° |
| C6 | S5 | C4 | H4A | 40.8° | 60.0° |
| C6 | S5 | C4 | H4B | 160.5° | 60.0° |
| S5 | C6 | C7 | H7 | 2.3° | 0.3° |
| S5 | C6 | C12 | H12 | 2.3° | 0.2° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C12 | C11 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C12 | H12 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 178.8° | 180.0° |
| C7 | C8 | C9 | C11 | 0.0° | 0.0° |
| C8 | C7 | C6 | C12 | 0.2° | 0.0° |
| C8 | C9 | C10 | C11 | 178.8° | 180.0° |
| C8 | C9 | C11 | C12 | 0.1° | 0.0° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C8 | C9 | C10 | H10C | 89.4° | 90.0° |
| C8 | C9 | C10 | H10B | 150.6° | 150.0° |
| C8 | C9 | C10 | H10A | 30.6° | 30.0° |
| C8 | C9 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C11 | C12 | 178.7° | 180.0° |
| C10 | C9 | C8 | H8 | 1.3° | 0.0° |
| C9 | C10 | H10C | H10B | 120.0° | 120.1° |
| C9 | C10 | H10C | H10A | 120.1° | 120.0° |
| C9 | C10 | H10B | H10A | 120.0° | 120.1° |
| C10 | C9 | C11 | H11 | 1.3° | 0.0° |
| C9 | C11 | C12 | H11 | 180.0° | 180.0° |
| C9 | C11 | C12 | C6 | 0.0° | 0.0° |
| C11 | C9 | C8 | H8 | 179.9° | 180.0° |
| C11 | C9 | C10 | H10C | 89.4° | 90.0° |
| C11 | C9 | C10 | H10B | 30.6° | 30.0° |
| C11 | C9 | C10 | H10A | 150.6° | 150.0° |
| C9 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C6 | H12 | 180.0° | 180.0° |
| C2 | O13 | C14 | C15 | 128.6° | 77.1° |
| C2 | O13 | C14 | C23 | 54.0° | 102.6° |
| O13 | C2 | C3 | H3B | 28.1° | 59.9° |
| O13 | C2 | C3 | H3A | 91.1° | 60.1° |
| O13 | C14 | C15 | C23 | 177.4° | 179.7° |
| O13 | C14 | C15 | C16 | 177.3° | 180.0° |
| O13 | C14 | C23 | C22 | 177.1° | 179.7° |
| O13 | C14 | C15 | H15 | 2.7° | 0.0° |
| O13 | C14 | C23 | H23 | 2.9° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C14 | C23 | C22 | 0.1° | 0.6° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C23 | H23 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | S18 | 177.2° | 180.0° |
| C15 | C16 | C17 | C22 | 0.2° | 0.1° |
| C16 | C15 | C14 | C23 | 0.2° | 0.3° |
| C16 | C17 | S18 | C22 | 177.2° | 179.9° |
| C16 | C17 | S18 | O19 | 157.5° | 23.6° |
| C16 | C17 | S18 | N20 | 43.8° | 90.0° |
| C16 | C17 | S18 | O21 | 75.8° | 156.5° |
| C16 | C17 | C22 | C23 | 0.2° | 0.3° |
| C17 | C16 | C15 | H15 | 180.0° | 179.9° |
| C16 | C17 | C22 | H22 | 179.8° | 180.0° |
| C17 | S18 | O19 | N20 | 115.8° | 114.1° |
| C17 | S18 | O19 | O21 | 118.5° | 122.9° |
| C17 | S18 | N20 | O21 | 116.2° | 113.6° |
| S18 | C17 | C22 | C23 | 177.3° | 179.7° |
| S18 | C17 | C16 | H16 | 2.8° | 0.0° |
| C17 | S18 | N20 | H20B | 180.0° | 149.9° |
| C17 | S18 | N20 | H20A | 60.0° | 30.0° |
| S18 | C17 | C22 | H22 | 2.7° | 0.0° |
| O19 | S18 | N20 | O21 | 130.1° | 132.9° |
| O19 | S18 | C17 | C22 | 25.4° | 156.5° |
| O19 | S18 | N20 | H20B | 66.3° | 96.6° |
| O19 | S18 | N20 | H20A | 53.7° | 83.5° |
| N20 | S18 | C17 | C22 | 139.0° | 90.0° |
| S18 | N20 | H20B | H20A | 120.0° | 179.9° |
| O21 | S18 | C17 | C22 | 101.4° | 23.6° |
| O21 | S18 | N20 | H20B | 63.8° | 36.4° |
| O21 | S18 | N20 | H20A | 176.2° | 143.5° |
| C17 | C22 | C23 | H22 | 180.0° | 179.7° |
| C17 | C22 | C23 | C14 | 0.0° | 0.6° |
| C22 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C23 | C14 | H23 | 180.0° | 179.4° |
| C12 | C6 | C7 | H7 | 179.8° | 179.9° |
| C6 | C12 | C11 | H11 | 180.0° | 180.0° |
| C23 | C14 | C15 | H15 | 179.8° | 179.7° |
| C14 | C23 | C22 | H22 | 180.0° | 179.7° |
| H3B | C3 | C4 | H4A | 62.9° | 180.0° |
| H3B | C3 | C4 | H4B | 177.5° | 60.0° |
| H3A | C3 | C4 | H4A | 56.3° | 60.0° |
| H3A | C3 | C4 | H4B | 63.4° | NaN° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H10C | C10 | H10B | H10A | 120.0° | 119.9° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.3° |
