A1B3H
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 | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.36Å | 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 | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.50Å | 1.50Å | |
| C11 | N1 | sing | 1.34Å | 1.39Å | |
| N1 | C12 | doub | 1.30Å | 1.31Å | |
| C12 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C13 | sing | 1.35Å | 1.38Å | |
| C13 | O1 | doub | 1.22Å | 1.24Å | |
| C14 | C13 | sing | 1.41Å | 1.44Å | |
| C11 | C14 | doub | 1.35Å | 1.38Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| N | C15 | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | 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 | 104.0° | 103.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 120.1° | 120.1° |
| S | C1 | C6 | 120.2° | 120.1° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C1 | C2 | H4 | 119.8° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.6° | 120.1° |
| C5 | C4 | H6 | 120.1° | 119.9° |
| C4 | C5 | H7 | 119.2° | 119.9° |
| C5 | C6 | C1 | 118.1° | 119.9° |
| C5 | C6 | C7 | 118.2° | 120.0° |
| C6 | C5 | H7 | 119.2° | 120.0° |
| C1 | C6 | C7 | 123.5° | 120.0° |
| C6 | C7 | C8 | 111.0° | 109.5° |
| C6 | C7 | H8 | 109.1° | 109.5° |
| C6 | C7 | H9 | 109.1° | 109.5° |
| C7 | C8 | O | 120.2° | 120.0° |
| C7 | C8 | N | 117.6° | 120.0° |
| C8 | C7 | H8 | 109.1° | 109.4° |
| C8 | C7 | H9 | 109.1° | 109.4° |
| O | C8 | N | 122.2° | 120.0° |
| C8 | N | C9 | 124.6° | 121.4° |
| C8 | N | C15 | 121.6° | 121.5° |
| N | C9 | C10 | 110.8° | 107.9° |
| C9 | N | C15 | 113.8° | 117.2° |
| N | C9 | H10 | 109.2° | 109.8° |
| N | C9 | H11 | 109.2° | 109.9° |
| C9 | C10 | C11 | 110.9° | 110.8° |
| C9 | C10 | H13 | 109.1° | 109.2° |
| C9 | C10 | H12 | 109.1° | 109.2° |
| C10 | C9 | H10 | 109.1° | 109.8° |
| C10 | C9 | H11 | 109.1° | 109.7° |
| C10 | C11 | N1 | 113.5° | 117.7° |
| C10 | C11 | C14 | 122.2° | 123.0° |
| C11 | C10 | H13 | 109.1° | 109.2° |
| C11 | C10 | H12 | 109.1° | 109.3° |
| C11 | N1 | C12 | 114.8° | 122.0° |
| N1 | C11 | C14 | 124.2° | 119.2° |
| N1 | C12 | N2 | 125.1° | 121.4° |
| N1 | C12 | H14 | 117.5° | 119.2° |
| C12 | N2 | C13 | 123.3° | 119.6° |
| C12 | N2 | H | 118.3° | 120.3° |
| N2 | C12 | H14 | 117.5° | 119.3° |
| N2 | C13 | O1 | 120.4° | 120.6° |
| N2 | C13 | C14 | 114.0° | 118.9° |
| C13 | N2 | H | 118.4° | 120.1° |
| O1 | C13 | C14 | 125.4° | 120.5° |
| C13 | C14 | C11 | 118.7° | 118.8° |
| C13 | C14 | C15 | 119.3° | 118.3° |
| C11 | C14 | C15 | 122.0° | 122.9° |
| C14 | C15 | N | 111.6° | 109.6° |
| C14 | C15 | H16 | 108.9° | 109.5° |
| C14 | C15 | H15 | 108.9° | 109.4° |
| N | C15 | H16 | 108.9° | 109.5° |
| N | C15 | H15 | 108.9° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H13 | C10 | H12 | 109.4° | 109.2° |
| H16 | C15 | H15 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.8° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 15.0° | 0.0° |
| C | S | C1 | C6 | 167.9° | 179.7° |
| S | C | H1 | H2 | 120.0° | 120.1° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 177.1° | 179.7° |
| S | C1 | C2 | C3 | 175.5° | 180.0° |
| S | C1 | C6 | C5 | 178.0° | 179.7° |
| S | C1 | C6 | C7 | 3.2° | 0.3° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 4.5° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 2.2° | 0.6° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C6 | C7 | 173.9° | 180.0° |
| C1 | C2 | C3 | H5 | 177.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | C1 | C6 | 1.6° | 0.3° |
| C2 | C3 | C4 | H6 | 179.6° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 2.2° | 0.4° |
| C3 | C4 | C5 | H7 | 177.8° | 179.7° |
| C4 | C3 | C2 | H4 | 177.8° | 179.6° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.8° | 0.0° |
| C4 | C5 | C6 | C7 | 172.3° | 180.0° |
| C5 | C4 | C3 | H5 | 179.6° | 180.0° |
| C5 | C6 | C1 | C7 | 174.8° | 180.0° |
| C5 | C6 | C7 | C8 | 94.2° | 95.0° |
| C6 | C5 | C4 | H6 | 177.8° | 180.0° |
| C5 | C6 | C7 | H8 | 26.1° | 25.0° |
| C5 | C6 | C7 | H9 | 145.6° | 145.0° |
| C1 | C6 | C7 | C8 | 80.6° | 85.0° |
| C1 | C6 | C5 | H7 | 177.2° | 180.0° |
| C1 | C6 | C7 | H8 | 159.2° | 155.0° |
| C1 | C6 | C7 | H9 | 39.6° | 35.0° |
| C6 | C1 | C2 | H4 | 178.4° | 180.0° |
| C6 | C7 | C8 | H8 | 120.2° | 120.0° |
| C6 | C7 | C8 | H9 | 120.2° | 120.0° |
| C6 | C7 | C8 | O | 89.5° | 0.0° |
| C6 | C7 | C8 | N | 89.9° | 180.0° |
| C7 | C6 | C5 | H7 | 7.7° | 0.0° |
| C6 | C7 | H8 | H9 | 119.3° | 120.0° |
| C7 | C8 | O | N | 179.4° | 179.9° |
| C7 | C8 | N | C9 | 8.9° | 180.0° |
| C7 | C8 | N | C15 | 169.6° | 0.1° |
| C8 | C7 | H8 | H9 | 119.3° | 119.9° |
| O | C8 | N | C9 | 171.7° | 0.1° |
| O | C8 | N | C15 | 9.8° | 180.0° |
| O | C8 | C7 | H8 | 150.3° | 120.0° |
| O | C8 | C7 | H9 | 30.7° | 120.0° |
| C8 | N | C9 | C15 | 178.6° | 179.9° |
| C8 | N | C9 | C10 | 114.4° | 116.5° |
| C8 | N | C15 | C14 | 135.2° | 136.2° |
| N | C8 | C7 | H8 | 30.3° | 60.0° |
| N | C8 | C7 | H9 | 149.9° | 60.0° |
| C8 | N | C15 | H16 | 14.9° | 103.7° |
| C8 | N | C15 | H15 | 104.5° | 16.3° |
| C8 | N | C9 | H10 | 5.8° | 3.1° |
| C8 | N | C9 | H11 | 125.5° | 123.9° |
| N | C9 | C10 | H10 | 120.2° | 119.6° |
| N | C9 | C10 | H11 | 120.2° | 119.7° |
| N | C9 | C10 | C11 | 44.9° | 47.2° |
| C9 | N | C15 | C14 | 43.5° | 43.8° |
| N | C9 | C10 | H13 | 75.3° | 73.2° |
| N | C9 | C10 | H12 | 165.1° | 167.6° |
| C9 | N | C15 | H16 | 163.8° | 76.3° |
| C9 | N | C15 | H15 | 76.8° | 163.8° |
| N | C9 | H10 | H11 | 119.4° | 120.8° |
| C9 | C10 | C11 | H13 | 120.2° | 120.3° |
| C9 | C10 | C11 | H12 | 120.2° | 120.4° |
| C9 | C10 | C11 | N1 | 165.7° | 160.1° |
| C9 | C10 | C11 | C14 | 10.5° | 19.9° |
| C10 | C9 | N | C15 | 64.3° | 63.5° |
| C9 | C10 | H13 | H12 | 119.3° | 119.3° |
| C10 | C9 | H10 | H11 | 119.4° | 120.7° |
| C10 | C11 | N1 | C14 | 176.1° | 180.0° |
| C10 | C11 | N1 | C12 | 175.1° | 179.1° |
| C10 | C11 | C14 | C13 | 172.9° | 178.9° |
| C10 | C11 | C14 | C15 | 8.8° | 1.2° |
| C11 | C10 | H13 | H12 | 119.3° | 119.4° |
| C11 | C10 | C9 | H10 | 165.1° | 166.8° |
| C11 | C10 | C9 | H11 | 75.3° | 72.5° |
| C11 | N1 | C12 | N2 | 0.9° | 0.1° |
| N1 | C11 | C14 | C13 | 2.9° | 1.1° |
| N1 | C11 | C14 | C15 | 175.4° | 178.8° |
| N1 | C11 | C10 | H13 | 74.0° | 79.6° |
| N1 | C11 | C10 | H12 | 45.5° | 39.7° |
| C11 | N1 | C12 | H14 | 179.1° | 179.9° |
| N1 | C12 | N2 | H14 | 180.0° | 179.9° |
| N1 | C12 | N2 | C13 | 0.9° | 0.4° |
| C12 | N1 | C11 | C14 | 1.0° | 0.8° |
| N1 | C12 | N2 | H | 179.1° | 179.5° |
| C12 | N2 | C13 | H | 180.0° | 179.9° |
| C12 | N2 | C13 | O1 | 174.1° | 179.9° |
| C12 | N2 | C13 | C14 | 1.0° | 0.0° |
| N2 | C13 | O1 | C14 | 174.6° | 179.9° |
| N2 | C13 | C14 | C11 | 2.7° | 0.7° |
| N2 | C13 | C14 | C15 | 175.6° | 179.3° |
| C13 | N2 | C12 | H14 | 179.1° | 179.5° |
| O1 | C13 | C14 | C11 | 172.1° | 179.4° |
| O1 | C13 | C14 | C15 | 9.5° | 0.7° |
| O1 | C13 | N2 | H | 5.9° | 0.2° |
| C13 | C14 | C11 | C15 | 178.3° | 179.9° |
| C13 | C14 | C15 | N | 171.2° | 168.8° |
| C13 | C14 | C15 | H16 | 50.9° | 71.0° |
| C13 | C14 | C15 | H15 | 68.5° | 48.9° |
| C14 | C13 | N2 | H | 179.0° | 179.8° |
| C11 | C14 | C15 | N | 7.1° | 11.2° |
| C14 | C11 | C10 | H13 | 109.8° | 100.4° |
| C14 | C11 | C10 | H12 | 130.7° | 140.3° |
| C11 | C14 | C15 | H16 | 127.4° | 108.9° |
| C11 | C14 | C15 | H15 | 113.2° | 131.1° |
| C14 | C15 | N | H16 | 120.3° | 120.1° |
| C14 | C15 | N | H15 | 120.3° | 120.0° |
| C14 | C15 | H16 | H15 | 119.0° | 119.9° |
| N | C15 | H16 | H15 | 119.0° | 119.9° |
| C15 | N | C9 | H10 | 175.5° | 176.8° |
| C15 | N | C9 | H11 | 55.9° | 56.1° |
| H6 | C4 | C5 | H7 | 2.2° | 0.1° |
| H6 | C4 | C3 | H5 | 0.4° | 0.4° |
| H13 | C10 | C9 | H10 | 44.9° | 46.5° |
| H13 | C10 | C9 | H11 | 164.4° | 167.2° |
| H12 | C10 | C9 | H10 | 74.7° | 72.8° |
| H12 | C10 | C9 | H11 | 44.9° | 47.9° |
| H | N2 | C12 | H14 | 0.9° | 0.6° |
| H1 | C | H2 | H3 | 120.0° | 119.9° |
| H5 | C3 | C2 | H4 | 2.3° | 0.2° |
