A1B4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.71Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | N | sing | 1.47Å | 1.45Å | |
| N | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | sing | 1.35Å | 1.32Å | |
| O | C9 | doub | 1.21Å | 1.24Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.50Å | 1.51Å | |
| N | C12 | sing | 1.33Å | 1.36Å | |
| C12 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.7° | 109.5° |
| C | C1 | H5 | 108.1° | 109.5° |
| C | C1 | H4 | 108.2° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C2 | C3 | 125.1° | 122.6° |
| C1 | C2 | C5 | 122.0° | 122.5° |
| C2 | C1 | H5 | 108.1° | 109.4° |
| C2 | C1 | H4 | 108.1° | 109.5° |
| C2 | C3 | C4 | 112.4° | 114.9° |
| C3 | C2 | C5 | 112.9° | 114.9° |
| C2 | C3 | H6 | 123.8° | 122.5° |
| C3 | C4 | S | 111.8° | 109.6° |
| C3 | C4 | H7 | 124.1° | 125.2° |
| C4 | C3 | H6 | 123.8° | 122.5° |
| C4 | S | C5 | 91.9° | 91.0° |
| S | C4 | H7 | 124.1° | 125.2° |
| S | C5 | C2 | 111.1° | 109.6° |
| S | C5 | C6 | 121.4° | 125.2° |
| C2 | C5 | C6 | 127.5° | 125.2° |
| C5 | C6 | N | 112.9° | 109.4° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C5 | C6 | H8 | 108.6° | 109.4° |
| C6 | N | C7 | 113.4° | 117.9° |
| C6 | N | C12 | 119.1° | 117.9° |
| N | C6 | H9 | 108.6° | 109.5° |
| N | C6 | H8 | 108.6° | 109.5° |
| N | C7 | C8 | 111.2° | 110.5° |
| C7 | N | C12 | 126.7° | 124.2° |
| N | C7 | H11 | 109.1° | 109.3° |
| N | C7 | H10 | 109.0° | 109.1° |
| C7 | C8 | C9 | 109.2° | 109.6° |
| C7 | C8 | C10 | 108.9° | 108.7° |
| C8 | C7 | H11 | 109.0° | 109.3° |
| C8 | C7 | H10 | 109.1° | 109.3° |
| C7 | C8 | H | 108.9° | 109.6° |
| C8 | C9 | N1 | 115.9° | 120.0° |
| C8 | C9 | O | 121.1° | 120.0° |
| C9 | C8 | C10 | 111.7° | 109.6° |
| C9 | C8 | H | 109.1° | 109.8° |
| N1 | C9 | O | 123.0° | 120.0° |
| C9 | N1 | H13 | 120.0° | 120.0° |
| C9 | N1 | H12 | 120.0° | 120.0° |
| C8 | C10 | C11 | 110.7° | 108.4° |
| C10 | C8 | H | 108.9° | 109.6° |
| C8 | C10 | H15 | 109.2° | 109.7° |
| C8 | C10 | H14 | 109.1° | 109.6° |
| C10 | C11 | C12 | 115.6° | 109.9° |
| C11 | C10 | H15 | 109.2° | 109.7° |
| C11 | C10 | H14 | 109.2° | 109.7° |
| C10 | C11 | H17 | 107.9° | 109.4° |
| C10 | C11 | H16 | 107.9° | 109.4° |
| C11 | C12 | N | 117.4° | 123.5° |
| C11 | C12 | O1 | 120.5° | 118.2° |
| C12 | C11 | H17 | 107.9° | 109.4° |
| C12 | C11 | H16 | 107.9° | 109.4° |
| N | C12 | O1 | 122.2° | 118.3° |
| H13 | N1 | H12 | 120.0° | 120.0° |
| H9 | C6 | H8 | 109.5° | 109.5° |
| H11 | C7 | H10 | 109.4° | 109.3° |
| H15 | C10 | H14 | 109.5° | 109.7° |
| H17 | C11 | H16 | 109.5° | 109.4° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H5 | 120.8° | 120.0° |
| C | C1 | C2 | H4 | 120.8° | 120.0° |
| C | C1 | C2 | C3 | 35.6° | 96.8° |
| C | C1 | C2 | C5 | 145.7° | 83.6° |
| C | C1 | H5 | H4 | 117.6° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | C5 | 178.8° | 179.6° |
| C1 | C2 | C3 | C4 | 178.3° | 179.9° |
| C1 | C2 | C5 | S | 178.1° | 179.8° |
| C1 | C2 | C5 | C6 | 4.0° | 0.2° |
| C1 | C2 | C3 | H6 | 1.7° | 0.1° |
| C2 | C1 | H5 | H4 | 117.6° | 120.0° |
| C2 | C1 | C | H3 | 180.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | S | 0.1° | 0.0° |
| C3 | C2 | C5 | S | 0.7° | 0.6° |
| C3 | C2 | C5 | C6 | 177.2° | 179.9° |
| C2 | C3 | C4 | H7 | 179.9° | 179.8° |
| C3 | C2 | C1 | H5 | 85.1° | 23.2° |
| C3 | C2 | C1 | H4 | 156.4° | 143.1° |
| C3 | C4 | S | H7 | 180.0° | 179.8° |
| C3 | C4 | S | C5 | 0.2° | 0.2° |
| C4 | C3 | C2 | C5 | 0.6° | 0.4° |
| C4 | S | C5 | C2 | 0.6° | 0.5° |
| C4 | S | C5 | C6 | 177.5° | 180.0° |
| S | C4 | C3 | H6 | 179.9° | 179.9° |
| S | C5 | C2 | C6 | 177.9° | 179.6° |
| S | C5 | C6 | N | 2.5° | 79.9° |
| C5 | S | C4 | H7 | 179.7° | 179.9° |
| S | C5 | C6 | H9 | 118.0° | 40.1° |
| S | C5 | C6 | H8 | 123.0° | 160.2° |
| C2 | C5 | C6 | N | 175.2° | 100.6° |
| C2 | C5 | C6 | H9 | 64.3° | 139.3° |
| C2 | C5 | C6 | H8 | 54.7° | 19.3° |
| C5 | C2 | C3 | H6 | 179.5° | 179.7° |
| C5 | C2 | C1 | H5 | 93.6° | 156.4° |
| C5 | C2 | C1 | H4 | 24.9° | 36.4° |
| C5 | C6 | N | H9 | 120.5° | 120.0° |
| C5 | C6 | N | H8 | 120.5° | 120.0° |
| C5 | C6 | N | C7 | 101.7° | 82.6° |
| C5 | C6 | N | C12 | 88.4° | 97.5° |
| C5 | C6 | H9 | H8 | 118.4° | 120.0° |
| C6 | N | C7 | C12 | 169.0° | 179.9° |
| C6 | N | C7 | C8 | 162.5° | 160.9° |
| C6 | N | C12 | C11 | 179.7° | 177.8° |
| C6 | N | C12 | O1 | 1.4° | 2.2° |
| N | C6 | H9 | H8 | 118.4° | 120.0° |
| C6 | N | C7 | H11 | 42.2° | 78.7° |
| C6 | N | C7 | H10 | 77.2° | 40.8° |
| N | C7 | C8 | H11 | 120.3° | 120.3° |
| N | C7 | C8 | H10 | 120.3° | 120.1° |
| N | C7 | C8 | C9 | 173.0° | 170.5° |
| N | C7 | C8 | C10 | 50.7° | 50.8° |
| C7 | N | C12 | C11 | 11.9° | 2.3° |
| C7 | N | C12 | O1 | 167.0° | 177.7° |
| C7 | N | C6 | H9 | 18.8° | 37.4° |
| C7 | N | C6 | H8 | 137.8° | 157.5° |
| N | C7 | H11 | H10 | 119.2° | 119.4° |
| N | C7 | C8 | H | 68.0° | 69.0° |
| C7 | C8 | C9 | C10 | 120.5° | 119.2° |
| C7 | C8 | C9 | H | 119.0° | 120.4° |
| C7 | C8 | C9 | N1 | 133.0° | 179.9° |
| C7 | C8 | C9 | O | 49.5° | 0.0° |
| C7 | C8 | C10 | H | 118.7° | 119.7° |
| C7 | C8 | C10 | C11 | 59.5° | 67.5° |
| C8 | C7 | N | C12 | 28.5° | 19.1° |
| C8 | C7 | H11 | H10 | 119.2° | 119.6° |
| C7 | C8 | C10 | H15 | 179.7° | 172.7° |
| C7 | C8 | C10 | H14 | 60.7° | 52.2° |
| C8 | C9 | N1 | O | 177.4° | 179.9° |
| C9 | C8 | C10 | H | 120.6° | 120.5° |
| C9 | C8 | C10 | C11 | 179.8° | 172.7° |
| C8 | C9 | N1 | H13 | 177.4° | 0.1° |
| C8 | C9 | N1 | H12 | 2.6° | 179.7° |
| C9 | C8 | C7 | H11 | 66.8° | 50.2° |
| C9 | C8 | C7 | H10 | 52.7° | 69.4° |
| C9 | C8 | C10 | H15 | 59.6° | 53.0° |
| C9 | C8 | C10 | H14 | 60.0° | 67.6° |
| N1 | C9 | C8 | C10 | 106.4° | 60.8° |
| C9 | N1 | H13 | H12 | 180.0° | 179.6° |
| N1 | C9 | C8 | H | 14.1° | 59.7° |
| O | C9 | C8 | C10 | 71.0° | 119.2° |
| O | C9 | N1 | H13 | 0.0° | 180.0° |
| O | C9 | N1 | H12 | 180.0° | 0.4° |
| O | C9 | C8 | H | 168.5° | 120.4° |
| C8 | C10 | C11 | H15 | 120.2° | 119.7° |
| C8 | C10 | C11 | H14 | 120.2° | 119.7° |
| C8 | C10 | C11 | C12 | 43.9° | 48.9° |
| C10 | C8 | C7 | H11 | 171.0° | 69.6° |
| C10 | C8 | C7 | H10 | 69.6° | 170.9° |
| C8 | C10 | H15 | H14 | 119.4° | 120.5° |
| C8 | C10 | C11 | H17 | 77.0° | 71.2° |
| C8 | C10 | C11 | H16 | 164.7° | 169.0° |
| C10 | C11 | C12 | H17 | 120.9° | 120.1° |
| C10 | C11 | C12 | H16 | 120.9° | 120.1° |
| C10 | C11 | C12 | N | 19.1° | 17.6° |
| C10 | C11 | C12 | O1 | 159.8° | 162.4° |
| C11 | C10 | C8 | H | 59.2° | 52.2° |
| C11 | C10 | H15 | H14 | 119.5° | 120.6° |
| C10 | C11 | H17 | H16 | 117.2° | 119.8° |
| C11 | C12 | N | O1 | 178.9° | 180.0° |
| C12 | C11 | C10 | H15 | 164.0° | 168.6° |
| C12 | C11 | C10 | H14 | 76.3° | 70.8° |
| C12 | C11 | H17 | H16 | 117.2° | 119.8° |
| C12 | N | C6 | H9 | 151.1° | 142.5° |
| C12 | N | C6 | H8 | 32.1° | 22.5° |
| C12 | N | C7 | H11 | 148.8° | 101.2° |
| C12 | N | C7 | H10 | 91.7° | 139.3° |
| N | C12 | C11 | H17 | 101.8° | 102.5° |
| N | C12 | C11 | H16 | 139.9° | 137.7° |
| O1 | C12 | C11 | H17 | 79.3° | 77.5° |
| O1 | C12 | C11 | H16 | 39.0° | 42.3° |
| H7 | C4 | C3 | H6 | 0.1° | 0.1° |
| H11 | C7 | C8 | H | 52.3° | 170.7° |
| H10 | C7 | C8 | H | 171.8° | 51.1° |
| H | C8 | C10 | H15 | 61.0° | 67.5° |
| H | C8 | C10 | H14 | 179.4° | 171.9° |
| H15 | C10 | C11 | H17 | 43.2° | 48.5° |
| H15 | C10 | C11 | H16 | 75.1° | 71.3° |
| H14 | C10 | C11 | H17 | 162.8° | 169.1° |
| H14 | C10 | C11 | H16 | 44.6° | 49.3° |
| H5 | C1 | C | H3 | 59.3° | 180.0° |
| H5 | C1 | C | H1 | 60.8° | 60.0° |
| H5 | C1 | C | H2 | 179.2° | 60.0° |
| H4 | C1 | C | H3 | 59.2° | 60.0° |
| H4 | C1 | C | H1 | 179.3° | 180.0° |
| H4 | C1 | C | H2 | 60.8° | 60.0° |
| H3 | C | H1 | H2 | 120.0° | 120.0° |
