A1B3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| O | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N3 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.6° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.4° |
| S | C | H1 | 109.4° | 109.5° |
| S | C1 | C2 | 121.4° | 120.9° |
| S | C1 | C5 | 118.9° | 120.9° |
| C1 | C2 | C3 | 117.7° | 119.1° |
| C2 | C1 | C5 | 119.5° | 118.2° |
| C1 | C2 | H4 | 121.1° | 120.4° |
| C2 | C3 | N | 124.2° | 121.0° |
| C2 | C3 | H5 | 117.9° | 119.5° |
| C3 | C2 | H4 | 121.1° | 120.4° |
| C3 | N | C4 | 117.2° | 122.0° |
| N | C3 | H5 | 117.9° | 119.5° |
| N | C4 | C5 | 123.6° | 120.7° |
| N | C4 | H6 | 118.2° | 119.6° |
| C4 | C5 | C1 | 117.8° | 119.0° |
| C4 | C5 | N1 | 122.3° | 120.5° |
| C5 | C4 | H6 | 118.2° | 119.7° |
| C1 | C5 | N1 | 119.9° | 120.5° |
| C5 | N1 | C6 | 122.0° | 119.9° |
| C5 | N1 | H7 | 119.0° | 120.0° |
| N1 | C6 | O | 121.9° | 120.1° |
| N1 | C6 | N2 | 116.4° | 120.0° |
| C6 | N1 | H7 | 119.0° | 120.0° |
| O | C6 | N2 | 121.7° | 119.9° |
| C6 | N2 | C7 | 125.2° | 120.6° |
| C6 | N2 | C12 | 118.5° | 120.6° |
| N2 | C7 | C8 | 111.6° | 108.8° |
| C7 | N2 | C12 | 116.0° | 118.7° |
| N2 | C7 | H8 | 108.9° | 109.6° |
| N2 | C7 | H9 | 108.9° | 109.7° |
| C7 | C8 | C9 | 110.3° | 109.3° |
| C8 | C7 | H8 | 108.9° | 109.6° |
| C8 | C7 | H9 | 108.9° | 109.6° |
| C7 | C8 | H10 | 109.3° | 109.5° |
| C7 | C8 | H11 | 109.3° | 109.5° |
| C8 | C9 | C10 | 110.5° | 109.6° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.5° |
| C8 | C9 | H13 | 109.2° | 109.4° |
| C9 | C10 | C11 | 112.0° | 109.5° |
| C9 | C10 | C12 | 109.3° | 109.3° |
| C9 | C10 | H | 108.3° | 109.5° |
| C10 | C9 | H12 | 109.2° | 109.5° |
| C10 | C9 | H13 | 109.2° | 109.5° |
| C10 | C11 | N3 | 116.1° | 120.0° |
| C10 | C11 | O1 | 121.1° | 120.0° |
| C11 | C10 | C12 | 110.4° | 109.5° |
| C11 | C10 | H | 108.5° | 109.5° |
| N3 | C11 | O1 | 122.8° | 120.0° |
| C11 | N3 | H14 | 120.0° | 120.0° |
| C11 | N3 | H15 | 120.0° | 119.9° |
| C10 | C12 | N2 | 110.2° | 108.8° |
| C12 | C10 | H | 108.3° | 109.5° |
| C10 | C12 | H16 | 109.3° | 109.5° |
| C10 | C12 | H17 | 109.3° | 109.6° |
| N2 | C12 | H16 | 109.3° | 109.6° |
| N2 | C12 | H17 | 109.3° | 109.7° |
| H14 | N3 | H15 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.6° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 2.0° | 0.0° |
| C | S | C1 | C5 | 178.3° | 179.9° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H3 | H1 | 120.0° | 120.1° |
| S | C1 | C2 | C5 | 176.4° | 179.9° |
| S | C1 | C2 | C3 | 175.9° | 179.5° |
| S | C1 | C5 | C4 | 176.9° | 180.0° |
| S | C1 | C5 | N1 | 0.3° | 0.1° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 4.1° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | N | 0.5° | 0.7° |
| C2 | C1 | C5 | C4 | 0.4° | 0.1° |
| C2 | C1 | C5 | N1 | 176.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 179.7° |
| C2 | C3 | N | H5 | 180.0° | 179.5° |
| C2 | C3 | N | C4 | 0.4° | 0.4° |
| C3 | C2 | C1 | C5 | 0.4° | 0.4° |
| C3 | N | C4 | C5 | 1.4° | 0.1° |
| C3 | N | C4 | H6 | 178.6° | 179.8° |
| N | C3 | C2 | H4 | 179.5° | 179.7° |
| N | C4 | C5 | H6 | 180.0° | 179.6° |
| N | C4 | C5 | C1 | 1.4° | 0.4° |
| N | C4 | C5 | N1 | 175.7° | 179.7° |
| C4 | N | C3 | H5 | 179.6° | 180.0° |
| C4 | C5 | C1 | N1 | 177.2° | 179.9° |
| C4 | C5 | N1 | C6 | 112.1° | 18.5° |
| C4 | C5 | N1 | H7 | 67.9° | 161.7° |
| C1 | C5 | N1 | C6 | 70.9° | 161.6° |
| C1 | C5 | N1 | H7 | 109.1° | 18.2° |
| C1 | C5 | C4 | H6 | 178.6° | 180.0° |
| C5 | C1 | C2 | H4 | 179.6° | 180.0° |
| C5 | N1 | C6 | H7 | 180.0° | 179.8° |
| C5 | N1 | C6 | O | 6.3° | 2.3° |
| C5 | N1 | C6 | N2 | 175.5° | 177.7° |
| N1 | C5 | C4 | H6 | 4.3° | 0.1° |
| N1 | C6 | O | N2 | 178.1° | 179.9° |
| N1 | C6 | N2 | C7 | 9.2° | 4.0° |
| N1 | C6 | N2 | C12 | 178.4° | 176.0° |
| O | C6 | N2 | C7 | 172.6° | 176.1° |
| O | C6 | N2 | C12 | 0.2° | 3.9° |
| O | C6 | N1 | H7 | 173.7° | 177.9° |
| C6 | N2 | C7 | C12 | 172.6° | 180.0° |
| C6 | N2 | C7 | C8 | 120.0° | 126.4° |
| C6 | N2 | C12 | C10 | 118.4° | 126.4° |
| N2 | C6 | N1 | H7 | 4.5° | 2.1° |
| C6 | N2 | C7 | H8 | 119.6° | 6.6° |
| C6 | N2 | C7 | H9 | 0.3° | 113.7° |
| C6 | N2 | C12 | H16 | 121.5° | 113.9° |
| C6 | N2 | C12 | H17 | 1.7° | 6.5° |
| N2 | C7 | C8 | H8 | 120.3° | 119.8° |
| N2 | C7 | C8 | H9 | 120.3° | 120.0° |
| N2 | C7 | C8 | C9 | 51.7° | 54.7° |
| C7 | N2 | C12 | C10 | 54.7° | 53.6° |
| N2 | C7 | H8 | H9 | 119.0° | 120.5° |
| N2 | C7 | C8 | H10 | 171.8° | 174.6° |
| N2 | C7 | C8 | H11 | 68.4° | 65.3° |
| C7 | N2 | C12 | H16 | 65.4° | 66.1° |
| C7 | N2 | C12 | H17 | 174.8° | 173.5° |
| C7 | C8 | C9 | H10 | 120.2° | 119.9° |
| C7 | C8 | C9 | H11 | 120.1° | 119.9° |
| C7 | C8 | C9 | C10 | 56.3° | 61.4° |
| C8 | C7 | N2 | C12 | 52.6° | 53.6° |
| C8 | C7 | H8 | H9 | 119.0° | 120.3° |
| C7 | C8 | H10 | H11 | 119.6° | 120.1° |
| C7 | C8 | C9 | H12 | 63.8° | 58.7° |
| C7 | C8 | C9 | H13 | 176.5° | 178.6° |
| C8 | C9 | C10 | H12 | 120.2° | 120.0° |
| C8 | C9 | C10 | H13 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 178.7° | 178.7° |
| C8 | C9 | C10 | C12 | 58.6° | 61.3° |
| C9 | C8 | C7 | H8 | 68.6° | 174.5° |
| C9 | C8 | C7 | H9 | 172.0° | 65.3° |
| C9 | C8 | H10 | H11 | 119.6° | 120.1° |
| C8 | C9 | C10 | H | 59.1° | 58.6° |
| C8 | C9 | H12 | H13 | 119.6° | 119.9° |
| C9 | C10 | C11 | C12 | 122.0° | 119.9° |
| C9 | C10 | C11 | H | 119.5° | 120.1° |
| C9 | C10 | C11 | N3 | 111.9° | 180.0° |
| C9 | C10 | C11 | O1 | 69.9° | 0.0° |
| C9 | C10 | C12 | H | 117.8° | 119.9° |
| C9 | C10 | C12 | N2 | 56.3° | 54.6° |
| C10 | C9 | C8 | H10 | 176.5° | 178.7° |
| C10 | C9 | C8 | H11 | 63.8° | 58.6° |
| C10 | C9 | H12 | H13 | 119.5° | 120.0° |
| C9 | C10 | C12 | H16 | 63.8° | 65.1° |
| C9 | C10 | C12 | H17 | 176.4° | 174.5° |
| C10 | C11 | N3 | O1 | 178.2° | 180.0° |
| C11 | C10 | C12 | H | 118.6° | 120.0° |
| C11 | C10 | C12 | N2 | 179.9° | 174.6° |
| C10 | C11 | N3 | H14 | 178.1° | 0.0° |
| C10 | C11 | N3 | H15 | 1.8° | 180.0° |
| C11 | C10 | C9 | H12 | 61.1° | 61.3° |
| C11 | C10 | C9 | H13 | 58.6° | 58.6° |
| C11 | C10 | C12 | H16 | 59.8° | 54.9° |
| C11 | C10 | C12 | H17 | 60.0° | 65.5° |
| N3 | C11 | C10 | C12 | 126.1° | 60.1° |
| C11 | N3 | H14 | H15 | 179.9° | 180.0° |
| N3 | C11 | C10 | H | 7.6° | 60.0° |
| O1 | C11 | C10 | C12 | 52.1° | 119.9° |
| O1 | C11 | N3 | H14 | 0.0° | 180.0° |
| O1 | C11 | N3 | H15 | 180.0° | 0.0° |
| O1 | C11 | C10 | H | 170.6° | 120.0° |
| C10 | C12 | N2 | H16 | 120.1° | 119.7° |
| C10 | C12 | N2 | H17 | 120.1° | 119.9° |
| C12 | C10 | C9 | H12 | 61.5° | 58.7° |
| C12 | C10 | C9 | H13 | 178.8° | 178.6° |
| C10 | C12 | H16 | H17 | 119.7° | 120.3° |
| C12 | N2 | C7 | H8 | 67.7° | 173.4° |
| C12 | N2 | C7 | H9 | 172.9° | 66.3° |
| N2 | C12 | C10 | H | 61.5° | 65.4° |
| N2 | C12 | H16 | H17 | 119.7° | 120.4° |
| H8 | C7 | C8 | H10 | 51.5° | 65.6° |
| H8 | C7 | C8 | H11 | 171.3° | 54.5° |
| H9 | C7 | C8 | H10 | 67.9° | 54.6° |
| H9 | C7 | C8 | H11 | 51.9° | 174.7° |
| H10 | C8 | C9 | H12 | 56.4° | 61.2° |
| H10 | C8 | C9 | H13 | 63.4° | 58.7° |
| H11 | C8 | C9 | H12 | 176.1° | 178.6° |
| H11 | C8 | C9 | H13 | 56.3° | 61.4° |
| H | C10 | C9 | H12 | 179.3° | 178.6° |
| H | C10 | C9 | H13 | 61.0° | 61.4° |
| H | C10 | C12 | H16 | 178.4° | 174.9° |
| H | C10 | C12 | H17 | 58.6° | 54.6° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.5° | 0.2° |
