A1B2N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.75Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | C1 | sing | 1.76Å | 1.78Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | 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 | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O2 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | 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 | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | O | 108.0° | 110.6° |
| C | S | O1 | 108.4° | 110.6° |
| C | S | C1 | 106.5° | 104.4° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| O | S | O1 | 117.9° | 121.0° |
| O | S | C1 | 107.8° | 104.3° |
| O1 | S | C1 | 107.7° | 104.3° |
| S | C1 | C2 | 115.1° | 120.0° |
| S | C1 | C6 | 123.2° | 120.0° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C1 | C6 | 121.4° | 120.0° |
| C1 | C2 | H4 | 120.4° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.3° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H6 | 119.8° | 120.0° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | H6 | 119.8° | 120.0° |
| C4 | C5 | H7 | 119.3° | 120.0° |
| C5 | C6 | C1 | 117.3° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.0° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C1 | C6 | C7 | 123.7° | 120.0° |
| C6 | C7 | C8 | 111.1° | 109.5° |
| C6 | C7 | H9 | 109.1° | 109.4° |
| C6 | C7 | H8 | 109.1° | 109.4° |
| C7 | C8 | O2 | 121.3° | 120.0° |
| C7 | C8 | N | 116.6° | 120.0° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| O2 | C8 | N | 122.1° | 120.0° |
| C8 | N | C9 | 124.9° | 120.7° |
| C8 | N | C14 | 120.8° | 120.6° |
| N | C9 | C10 | 110.7° | 108.8° |
| C9 | N | C14 | 114.3° | 118.7° |
| N | C9 | H11 | 109.2° | 109.6° |
| N | C9 | H10 | 109.2° | 109.7° |
| C9 | C10 | C11 | 110.9° | 109.3° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C9 | C10 | H13 | 109.1° | 109.5° |
| C10 | C9 | H11 | 109.2° | 109.6° |
| C10 | C9 | H10 | 109.2° | 109.6° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C11 | C10 | H12 | 109.1° | 109.5° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.4° |
| C10 | C11 | H15 | 108.9° | 109.4° |
| C11 | C12 | C13 | 111.4° | 109.5° |
| C11 | C12 | C14 | 108.2° | 109.3° |
| C11 | C12 | H | 108.3° | 109.5° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C12 | C11 | H15 | 108.9° | 109.5° |
| C12 | C13 | N1 | 116.0° | 120.0° |
| C12 | C13 | O3 | 121.2° | 120.0° |
| C13 | C12 | C14 | 111.9° | 109.5° |
| C13 | C12 | H | 108.5° | 109.5° |
| N1 | C13 | O3 | 122.8° | 120.0° |
| C13 | N1 | H17 | 120.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C12 | C14 | N | 109.6° | 108.8° |
| C14 | C12 | H | 108.4° | 109.5° |
| C12 | C14 | H18 | 109.4° | 109.6° |
| C12 | C14 | H19 | 109.4° | 109.6° |
| N | C14 | H18 | 109.4° | 109.5° |
| N | C14 | H19 | 109.4° | 109.7° |
| H17 | N1 | H16 | 120.0° | 120.0° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.4° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | O | O1 | 123.2° | 131.6° |
| C | S | O | C1 | 114.7° | 111.7° |
| C | S | O1 | C1 | 114.9° | 111.7° |
| C | S | C1 | C2 | 130.9° | 111.8° |
| C | S | C1 | C6 | 55.2° | 68.5° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| O | S | O1 | C1 | 122.2° | 116.7° |
| O | S | C1 | C2 | 15.2° | 4.3° |
| O | S | C1 | C6 | 171.0° | 175.4° |
| O | S | C | H2 | 180.0° | 57.4° |
| O | S | C | H1 | 60.0° | 62.6° |
| O | S | C | H3 | 60.0° | 177.4° |
| O1 | S | C1 | C2 | 113.0° | 132.0° |
| O1 | S | C1 | C6 | 60.9° | 47.6° |
| O1 | S | C | H2 | 51.3° | 165.9° |
| O1 | S | C | H1 | 68.8° | 74.2° |
| O1 | S | C | H3 | 171.2° | 45.8° |
| S | C1 | C2 | C6 | 174.0° | 179.7° |
| S | C1 | C2 | C3 | 171.9° | 180.0° |
| S | C1 | C6 | C5 | 172.6° | 179.7° |
| S | C1 | C6 | C7 | 2.6° | 0.3° |
| C1 | S | C | H2 | 64.4° | 54.2° |
| C1 | S | C | H1 | 175.6° | 174.2° |
| C1 | S | C | H3 | 55.6° | 65.8° |
| S | C1 | C2 | H4 | 8.1° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.6° | 0.6° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | C7 | 176.1° | 179.9° |
| C1 | C2 | C3 | H5 | 178.4° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C2 | C1 | C6 | 2.1° | 0.3° |
| C2 | C3 | C4 | H6 | 179.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C3 | C4 | C5 | H7 | 178.6° | 179.7° |
| C4 | C3 | C2 | H4 | 178.4° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.9° | NaN° |
| C4 | C5 | C6 | C7 | 174.6° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 179.9° |
| C5 | C6 | C1 | C7 | 175.3° | 180.0° |
| C5 | C6 | C7 | C8 | 83.4° | 91.1° |
| C6 | C5 | C4 | H6 | 178.6° | 180.0° |
| C5 | C6 | C7 | H9 | 156.4° | 29.0° |
| C5 | C6 | C7 | H8 | 36.9° | 148.9° |
| C1 | C6 | C7 | C8 | 91.8° | 88.9° |
| C1 | C6 | C5 | H7 | 179.1° | 180.0° |
| C1 | C6 | C7 | H9 | 28.4° | 151.0° |
| C1 | C6 | C7 | H8 | 147.9° | 31.1° |
| C6 | C1 | C2 | H4 | 177.9° | 180.0° |
| C6 | C7 | C8 | H9 | 120.2° | 120.0° |
| C6 | C7 | C8 | H8 | 120.3° | 120.0° |
| C6 | C7 | C8 | O2 | 38.1° | 5.3° |
| C6 | C7 | C8 | N | 140.9° | 174.7° |
| C7 | C6 | C5 | H7 | 5.4° | 0.0° |
| C6 | C7 | H9 | H8 | 119.3° | 119.9° |
| C7 | C8 | O2 | N | 179.0° | 180.0° |
| C7 | C8 | N | C9 | 6.3° | 0.0° |
| C7 | C8 | N | C14 | 171.2° | 180.0° |
| C8 | C7 | H9 | H8 | 119.3° | 120.0° |
| O2 | C8 | N | C9 | 174.6° | 180.0° |
| O2 | C8 | N | C14 | 7.8° | 0.0° |
| O2 | C8 | C7 | H9 | 82.1° | 114.7° |
| O2 | C8 | C7 | H8 | 158.4° | 125.2° |
| C8 | N | C9 | C14 | 177.7° | 180.0° |
| C8 | N | C9 | C10 | 121.0° | 126.4° |
| C8 | N | C14 | C12 | 117.5° | 126.4° |
| N | C8 | C7 | H9 | 98.9° | 65.3° |
| N | C8 | C7 | H8 | 20.6° | 54.7° |
| C8 | N | C9 | H11 | 118.8° | 6.5° |
| C8 | N | C9 | H10 | 0.8° | 113.7° |
| C8 | N | C14 | H18 | 122.5° | 113.8° |
| C8 | N | C14 | H19 | 2.5° | 6.5° |
| N | C9 | C10 | H11 | 120.2° | 119.8° |
| N | C9 | C10 | H10 | 120.2° | 119.9° |
| N | C9 | C10 | C11 | 51.9° | 54.6° |
| C9 | N | C14 | C12 | 60.3° | 53.6° |
| N | C9 | C10 | H12 | 172.1° | 65.3° |
| N | C9 | C10 | H13 | 68.3° | 174.6° |
| N | C9 | H11 | H10 | 119.5° | 120.4° |
| C9 | N | C14 | H18 | 59.7° | 66.2° |
| C9 | N | C14 | H19 | 179.7° | 173.5° |
| C9 | C10 | C11 | H12 | 120.2° | 119.9° |
| C9 | C10 | C11 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 54.0° | 61.4° |
| C10 | C9 | N | C14 | 56.7° | 53.6° |
| C9 | C10 | H12 | H13 | 119.4° | 120.1° |
| C9 | C10 | C11 | H14 | 66.3° | 58.7° |
| C9 | C10 | C11 | H15 | 174.4° | 178.6° |
| C10 | C9 | H11 | H10 | 119.4° | 120.3° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | H15 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 179.9° | 178.7° |
| C10 | C11 | C12 | C14 | 56.6° | 61.4° |
| C11 | C10 | H12 | H13 | 119.4° | 120.1° |
| C10 | C11 | C12 | H | 60.6° | 58.6° |
| C10 | C11 | H14 | H15 | 119.0° | 119.9° |
| C11 | C10 | C9 | H11 | 68.3° | 174.5° |
| C11 | C10 | C9 | H10 | 172.1° | 65.3° |
| C11 | C12 | C13 | C14 | 121.3° | 119.8° |
| C11 | C12 | C13 | H | 119.2° | 120.1° |
| C11 | C12 | C13 | N1 | 110.2° | 179.9° |
| C11 | C12 | C13 | O3 | 69.8° | 0.0° |
| C11 | C12 | C14 | H | 117.2° | 120.0° |
| C11 | C12 | C14 | N | 58.2° | 54.6° |
| C12 | C11 | C10 | H12 | 174.2° | 58.6° |
| C12 | C11 | C10 | H13 | 66.2° | 178.6° |
| C12 | C11 | H14 | H15 | 119.0° | 120.0° |
| C11 | C12 | C14 | H18 | 61.8° | 65.1° |
| C11 | C12 | C14 | H19 | 178.2° | 174.6° |
| C12 | C13 | N1 | O3 | 179.9° | 180.0° |
| C13 | C12 | C14 | H | 119.6° | 120.1° |
| C13 | C12 | C14 | N | 178.6° | 174.6° |
| C12 | C13 | N1 | H17 | 179.9° | 180.0° |
| C12 | C13 | N1 | H16 | 0.0° | 0.3° |
| C13 | C12 | C11 | H14 | 59.8° | 61.3° |
| C13 | C12 | C11 | H15 | 59.6° | 58.7° |
| C13 | C12 | C14 | H18 | 61.4° | 54.8° |
| C13 | C12 | C14 | H19 | 58.6° | 65.5° |
| N1 | C13 | C12 | C14 | 128.5° | 60.1° |
| C13 | N1 | H17 | H16 | 180.0° | 179.7° |
| N1 | C13 | C12 | H | 8.9° | 60.0° |
| O3 | C13 | C12 | C14 | 51.5° | 119.9° |
| O3 | C13 | N1 | H17 | 0.0° | 0.1° |
| O3 | C13 | N1 | H16 | 180.0° | 179.8° |
| O3 | C13 | C12 | H | 171.0° | 120.1° |
| C12 | C14 | N | H18 | 120.0° | 119.8° |
| C12 | C14 | N | H19 | 120.0° | 119.9° |
| C14 | C12 | C11 | H14 | 63.7° | 58.6° |
| C14 | C12 | C11 | H15 | 176.9° | 178.7° |
| C12 | C14 | H18 | H19 | 119.9° | 120.3° |
| N | C14 | C12 | H | 59.0° | 65.3° |
| C14 | N | C9 | H11 | 63.5° | 173.4° |
| C14 | N | C9 | H10 | 176.9° | 66.3° |
| N | C14 | H18 | H19 | 119.9° | 120.4° |
| H6 | C4 | C5 | H7 | 1.3° | 0.0° |
| H6 | C4 | C3 | H5 | 0.1° | 0.3° |
| H12 | C10 | C11 | H14 | 53.9° | 178.6° |
| H12 | C10 | C11 | H15 | 65.5° | 61.4° |
| H12 | C10 | C9 | H11 | 51.9° | 54.5° |
| H12 | C10 | C9 | H10 | 67.7° | 174.8° |
| H13 | C10 | C11 | H14 | 173.5° | 61.3° |
| H13 | C10 | C11 | H15 | 54.2° | 58.6° |
| H13 | C10 | C9 | H11 | 171.5° | 65.6° |
| H13 | C10 | C9 | H10 | 51.9° | 54.6° |
| H | C12 | C11 | H14 | 179.0° | 178.6° |
| H | C12 | C11 | H15 | 59.7° | 61.4° |
| H | C12 | C14 | H18 | 179.0° | 174.9° |
| H | C12 | C14 | H19 | 61.0° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 1.6° | 0.4° |
