A1B3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O | doub | 1.21Å | 1.23Å | |
| N | C8 | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.32Å | Aromatic |
| N3 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | C14 | sing | 1.54Å | 1.51Å | |
| C14 | N | sing | 1.47Å | 1.46Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.4° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.4° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 122.4° | 120.1° |
| S | C1 | C6 | 117.4° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.2° | 119.8° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.3° | 120.0° |
| C5 | C6 | C1 | 118.1° | 119.9° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C6 | C5 | H7 | 119.3° | 119.9° |
| C1 | C6 | C7 | 122.6° | 120.1° |
| C6 | C7 | C8 | 112.4° | 109.4° |
| C6 | C7 | H9 | 108.7° | 109.4° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | O | 120.9° | 120.0° |
| C7 | C8 | N | 116.6° | 119.9° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| O | C8 | N | 122.4° | 120.0° |
| C8 | N | C9 | 125.2° | 125.7° |
| C8 | N | C14 | 123.9° | 125.6° |
| N | C9 | C10 | 103.7° | 104.8° |
| C9 | N | C14 | 110.8° | 108.7° |
| N | C9 | H10 | 110.9° | 110.4° |
| N | C9 | H11 | 110.9° | 110.3° |
| C9 | C10 | C11 | 103.9° | 101.6° |
| C9 | C10 | H12 | 110.8° | 111.0° |
| C9 | C10 | H13 | 110.8° | 111.1° |
| C10 | C9 | H10 | 110.9° | 110.4° |
| C10 | C9 | H11 | 110.9° | 110.4° |
| C10 | C11 | O1 | 109.3° | 110.8° |
| C10 | C11 | C12 | 116.8° | 110.7° |
| C10 | C11 | C14 | 102.1° | 103.0° |
| C11 | C10 | H12 | 110.8° | 111.0° |
| C11 | C10 | H13 | 110.9° | 111.0° |
| O1 | C11 | C12 | 108.7° | 110.7° |
| O1 | C11 | C14 | 110.6° | 110.7° |
| C11 | O1 | H14 | 109.5° | 114.0° |
| C11 | C12 | C13 | 127.4° | 126.8° |
| C11 | C12 | N3 | 124.7° | 126.8° |
| C12 | C11 | C14 | 109.1° | 110.7° |
| C12 | C13 | N1 | 105.3° | 106.2° |
| C13 | C12 | N3 | 107.7° | 106.5° |
| C12 | C13 | H15 | 127.4° | 126.9° |
| C13 | N1 | N2 | 111.4° | 108.2° |
| C13 | N1 | H | 124.3° | 125.9° |
| N1 | C13 | H15 | 127.4° | 126.9° |
| N1 | N2 | N3 | 106.7° | 110.2° |
| N2 | N1 | H | 124.3° | 125.8° |
| N2 | N3 | C12 | 108.9° | 108.9° |
| C11 | C14 | N | 104.7° | 107.2° |
| C11 | C14 | H16 | 110.6° | 109.9° |
| C11 | C14 | H17 | 110.6° | 110.0° |
| N | C14 | H16 | 110.7° | 109.9° |
| N | C14 | H17 | 110.7° | 109.9° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 110.9° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.9° |
| H10 | C9 | H11 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 8.9° | 0.0° |
| C | S | C1 | C6 | 173.4° | 179.2° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 177.7° | 179.2° |
| S | C1 | C2 | C3 | 175.9° | 180.0° |
| S | C1 | C6 | C5 | 177.4° | 179.7° |
| S | C1 | C6 | C7 | 1.2° | 0.2° |
| S | C1 | C2 | H4 | 4.0° | 0.6° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 1.7° | 0.5° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C2 | C1 | C6 | C7 | 179.0° | 179.4° |
| C1 | C2 | C3 | H5 | 178.3° | 179.4° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C1 | C6 | 1.7° | 0.8° |
| C2 | C3 | C4 | H6 | 179.7° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 1.2° | 0.4° |
| C3 | C4 | C5 | H7 | 178.8° | 179.6° |
| C4 | C3 | C2 | H4 | 178.3° | 179.9° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.1° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C5 | C4 | C3 | H5 | 179.7° | 180.0° |
| C5 | C6 | C1 | C7 | 178.7° | 179.9° |
| C5 | C6 | C7 | C8 | 102.1° | 95.0° |
| C6 | C5 | C4 | H6 | 178.8° | 180.0° |
| C5 | C6 | C7 | H9 | 137.5° | 25.0° |
| C5 | C6 | C7 | H8 | 18.3° | 145.0° |
| C1 | C6 | C7 | C8 | 76.6° | 85.1° |
| C1 | C6 | C5 | H7 | 178.9° | 179.9° |
| C1 | C6 | C7 | H9 | 43.9° | 154.9° |
| C1 | C6 | C7 | H8 | 163.0° | 34.9° |
| C6 | C1 | C2 | H4 | 178.3° | 179.8° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 46.1° | 0.0° |
| C6 | C7 | C8 | N | 133.9° | 180.0° |
| C7 | C6 | C5 | H7 | 2.4° | 0.1° |
| C6 | C7 | H9 | H8 | 118.7° | 120.0° |
| C7 | C8 | O | N | 179.9° | 180.0° |
| C7 | C8 | N | C9 | 174.1° | 0.1° |
| C7 | C8 | N | C14 | 7.2° | 180.0° |
| C8 | C7 | H9 | H8 | 118.7° | 120.1° |
| O | C8 | N | C9 | 5.9° | 180.0° |
| O | C8 | N | C14 | 172.9° | 0.0° |
| O | C8 | C7 | H9 | 166.5° | 120.0° |
| O | C8 | C7 | H8 | 74.4° | 120.0° |
| C8 | N | C9 | C14 | 178.9° | 180.0° |
| C8 | N | C9 | C10 | 172.0° | 155.8° |
| C8 | N | C14 | C11 | 163.9° | 178.9° |
| N | C8 | C7 | H9 | 13.4° | 60.1° |
| N | C8 | C7 | H8 | 105.7° | 60.0° |
| C8 | N | C14 | H16 | 76.8° | 61.7° |
| C8 | N | C14 | H17 | 44.7° | 59.4° |
| C8 | N | C9 | H10 | 52.9° | 85.3° |
| C8 | N | C9 | H11 | 68.9° | 37.0° |
| N | C9 | C10 | H10 | 119.1° | 118.9° |
| N | C9 | C10 | H11 | 119.1° | 118.8° |
| N | C9 | C10 | C11 | 27.9° | 37.1° |
| C9 | N | C14 | C11 | 17.2° | 1.1° |
| N | C9 | C10 | H12 | 91.2° | 155.1° |
| N | C9 | C10 | H13 | 147.0° | 81.0° |
| C9 | N | C14 | H16 | 102.1° | 118.4° |
| C9 | N | C14 | H17 | 136.4° | 120.6° |
| N | C9 | H10 | H11 | 122.7° | 122.2° |
| C9 | C10 | C11 | H12 | 119.1° | 118.0° |
| C9 | C10 | C11 | H13 | 119.1° | 118.1° |
| C9 | C10 | C11 | O1 | 79.0° | 82.9° |
| C9 | C10 | C11 | C12 | 157.0° | 153.9° |
| C9 | C10 | C11 | C14 | 38.1° | 35.5° |
| C10 | C9 | N | C14 | 6.9° | 24.2° |
| C9 | C10 | H12 | H13 | 122.6° | 124.0° |
| C10 | C9 | H10 | H11 | 122.7° | 122.3° |
| C10 | C11 | O1 | C12 | 128.6° | 123.3° |
| C10 | C11 | O1 | C14 | 111.6° | 113.6° |
| C10 | C11 | C12 | C14 | 115.1° | 113.5° |
| C10 | C11 | C12 | C13 | 85.8° | 66.4° |
| C10 | C11 | C12 | N3 | 99.8° | 113.5° |
| C10 | C11 | C14 | N | 33.8° | 22.2° |
| C11 | C10 | H12 | H13 | 122.6° | 123.9° |
| C10 | C11 | C14 | H16 | 85.5° | 141.6° |
| C10 | C11 | C14 | H17 | 153.0° | 97.2° |
| C10 | C11 | O1 | H14 | 180.0° | 61.4° |
| C11 | C10 | C9 | H10 | 147.0° | 81.8° |
| C11 | C10 | C9 | H11 | 91.2° | 155.9° |
| O1 | C11 | C12 | C14 | 120.7° | 123.2° |
| O1 | C11 | C12 | C13 | 149.9° | 56.9° |
| O1 | C11 | C12 | N3 | 24.4° | 123.2° |
| O1 | C11 | C14 | N | 82.5° | 96.2° |
| O1 | C11 | C10 | H12 | 161.9° | 35.2° |
| O1 | C11 | C10 | H13 | 40.1° | 159.0° |
| O1 | C11 | C14 | H16 | 158.2° | 23.2° |
| O1 | C11 | C14 | H17 | 36.8° | 144.3° |
| C11 | C12 | C13 | N3 | 175.2° | 179.9° |
| C11 | C12 | C13 | N1 | 174.4° | 179.9° |
| C11 | C12 | N3 | N2 | 174.5° | 179.9° |
| C12 | C11 | C14 | N | 158.0° | 140.6° |
| C12 | C11 | C10 | H12 | 37.9° | 88.1° |
| C12 | C11 | C10 | H13 | 83.9° | 35.7° |
| C11 | C12 | C13 | H15 | 5.7° | 0.1° |
| C12 | C11 | C14 | H16 | 38.7° | 100.0° |
| C12 | C11 | C14 | H17 | 82.8° | 21.2° |
| C12 | C11 | O1 | H14 | 51.4° | 61.9° |
| C12 | C13 | N1 | H15 | 180.0° | 180.0° |
| C12 | C13 | N1 | N2 | 0.5° | 0.1° |
| C13 | C12 | N3 | N2 | 0.9° | 0.0° |
| C13 | C12 | C11 | C14 | 29.3° | 180.0° |
| C12 | C13 | N1 | H | 179.6° | 179.8° |
| C13 | N1 | N2 | H | 180.0° | 179.9° |
| C13 | N1 | N2 | N3 | 0.1° | 0.1° |
| N1 | C13 | C12 | N3 | 0.8° | 0.0° |
| N1 | N2 | N3 | C12 | 0.6° | 0.1° |
| N2 | N1 | C13 | H15 | 179.5° | 180.0° |
| N3 | N2 | N1 | H | 179.9° | 179.8° |
| N3 | C12 | C11 | C14 | 145.1° | 0.1° |
| N3 | C12 | C13 | H15 | 179.2° | 180.0° |
| C11 | C14 | N | H16 | 119.2° | 119.4° |
| C11 | C14 | N | H17 | 119.2° | 119.5° |
| C14 | C11 | C10 | H12 | 81.0° | 153.6° |
| C14 | C11 | C10 | H13 | 157.2° | 82.6° |
| C11 | C14 | H16 | H17 | 122.1° | 121.2° |
| C14 | C11 | O1 | H14 | 68.4° | 175.0° |
| N | C14 | H16 | H17 | 122.2° | 121.0° |
| C14 | N | C9 | H10 | 126.0° | 94.7° |
| C14 | N | C9 | H11 | 112.2° | 143.0° |
| H | N1 | C13 | H15 | 0.5° | 0.2° |
| H6 | C4 | C5 | H7 | 1.2° | 0.0° |
| H6 | C4 | C3 | H5 | 0.3° | 0.4° |
| H12 | C10 | C9 | H10 | 27.9° | 36.2° |
| H12 | C10 | C9 | H11 | 149.7° | 86.1° |
| H13 | C10 | C9 | H10 | 93.9° | 160.1° |
| H13 | C10 | C9 | H11 | 27.9° | 37.8° |
| H5 | C3 | C2 | H4 | 1.7° | 0.0° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
