NBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1S | S | doub | 1.42Å | 1.44Å | |
| S | O2S | doub | 1.42Å | 1.45Å | |
| S | N10 | sing | 1.66Å | 1.62Å | |
| S | C4 | sing | 1.76Å | 1.60Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1S | S | O2S | 107.5° | 125.3° |
| O1S | S | N10 | 113.6° | 105.8° |
| O1S | S | C4 | 105.4° | 105.8° |
| O2S | S | N10 | 107.5° | 105.8° |
| O2S | S | C4 | 113.1° | 105.7° |
| N10 | S | C4 | 109.9° | 107.4° |
| S | N10 | C11 | 121.2° | 120.0° |
| S | N10 | H10 | 108.0° | 120.0° |
| S | C4 | C5 | 118.7° | 120.0° |
| S | C4 | C3 | 121.8° | 119.9° |
| C11 | N10 | H10 | 108.0° | 120.0° |
| N10 | C11 | C12 | 114.2° | 109.5° |
| N10 | C11 | H111 | 110.5° | 109.5° |
| N10 | C11 | H112 | 110.5° | 109.5° |
| C12 | C11 | H111 | 110.5° | 109.4° |
| C12 | C11 | H112 | 110.4° | 109.5° |
| C11 | C12 | C13 | 109.9° | 109.5° |
| C11 | C12 | H121 | 112.1° | 109.5° |
| C11 | C12 | H122 | 112.1° | 109.5° |
| H111 | C11 | H112 | 99.8° | 109.4° |
| C13 | C12 | H121 | 112.1° | 109.4° |
| C13 | C12 | H122 | 112.1° | 109.4° |
| C12 | C13 | C14 | 113.5° | 109.5° |
| C12 | C13 | H131 | 110.7° | 109.5° |
| C12 | C13 | H132 | 110.7° | 109.5° |
| H121 | C12 | H122 | 98.3° | 109.5° |
| C14 | C13 | H131 | 110.8° | 109.4° |
| C14 | C13 | H132 | 110.7° | 109.5° |
| C13 | C14 | H141 | 110.8° | 109.5° |
| C13 | C14 | H142 | 113.5° | 109.5° |
| C13 | C14 | H143 | 110.7° | 109.5° |
| H131 | C13 | H132 | 99.6° | 109.4° |
| H141 | C14 | H142 | 110.7° | 109.5° |
| H141 | C14 | H143 | 99.6° | 109.4° |
| H142 | C14 | H143 | 110.7° | 109.5° |
| C5 | C4 | C3 | 119.5° | 120.1° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | C1 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C6 | C1 | C2 | 119.8° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1S | S | O2S | N10 | 122.6° | 123.2° |
| O1S | S | O2S | C4 | 116.0° | 123.1° |
| O1S | S | N10 | C4 | 117.8° | 112.7° |
| O1S | S | N10 | C11 | 121.3° | 172.6° |
| O1S | S | N10 | H10 | 113.4° | 7.4° |
| O1S | S | C4 | C5 | 58.8° | 157.1° |
| O1S | S | C4 | C3 | 120.9° | 22.6° |
| O2S | S | N10 | C4 | 123.5° | 112.5° |
| O2S | S | N10 | C11 | 119.9° | 52.6° |
| O2S | S | N10 | H10 | 5.3° | 127.4° |
| O2S | S | C4 | C5 | 176.0° | 22.3° |
| O2S | S | C4 | C3 | 3.8° | 157.3° |
| S | N10 | C11 | H10 | 125.2° | 180.0° |
| S | N10 | C11 | C12 | 163.1° | 180.0° |
| S | N10 | C11 | H111 | 71.7° | 60.0° |
| S | N10 | C11 | H112 | 37.8° | 60.0° |
| N10 | S | C4 | C5 | 63.9° | 90.3° |
| N10 | S | C4 | C3 | 116.3° | 90.1° |
| C4 | S | N10 | C11 | 3.5° | 60.0° |
| C4 | S | N10 | H10 | 128.8° | 120.0° |
| S | C4 | C5 | C3 | 179.8° | 179.6° |
| S | C4 | C5 | C6 | 179.8° | 179.8° |
| S | C4 | C5 | H5 | 0.2° | 0.2° |
| S | C4 | C3 | C2 | 179.4° | 180.0° |
| S | C4 | C3 | H3 | 0.6° | 0.1° |
| N10 | C11 | C12 | H111 | 125.3° | 120.0° |
| N10 | C11 | C12 | H112 | 125.3° | 120.1° |
| N10 | C11 | H111 | H112 | 116.3° | 120.0° |
| N10 | C11 | C12 | C13 | 166.8° | 180.0° |
| N10 | C11 | C12 | H121 | 41.5° | 60.0° |
| N10 | C11 | C12 | H122 | 67.9° | 60.0° |
| H10 | N10 | C11 | C12 | 37.8° | 0.1° |
| H10 | N10 | C11 | H111 | 163.1° | 120.0° |
| H10 | N10 | C11 | H112 | 87.4° | 120.0° |
| C12 | C11 | H111 | H112 | 116.3° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.1° |
| C11 | C12 | H121 | H122 | 118.0° | 120.1° |
| C11 | C12 | C13 | C14 | 151.9° | 180.0° |
| C11 | C12 | C13 | H131 | 26.6° | 60.0° |
| C11 | C12 | C13 | H132 | 82.9° | 59.9° |
| H111 | C11 | C12 | C13 | 68.0° | 60.0° |
| H111 | C11 | C12 | H121 | 166.7° | 180.0° |
| H111 | C11 | C12 | H122 | 57.3° | 60.0° |
| H112 | C11 | C12 | C13 | 41.5° | 59.9° |
| H112 | C11 | C12 | H121 | 83.8° | 60.0° |
| H112 | C11 | C12 | H122 | 166.8° | 179.9° |
| C13 | C12 | H121 | H122 | 118.0° | 119.9° |
| C12 | C13 | C14 | H131 | 125.2° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.1° |
| C12 | C13 | H131 | H132 | 116.6° | 120.0° |
| C12 | C13 | C14 | H141 | 54.7° | 180.0° |
| C12 | C13 | C14 | H142 | 180.0° | 60.0° |
| C12 | C13 | C14 | H143 | 54.7° | 60.1° |
| H121 | C12 | C13 | C14 | 82.9° | 60.0° |
| H121 | C12 | C13 | H131 | 151.9° | 180.0° |
| H121 | C12 | C13 | H132 | 42.4° | 60.1° |
| H122 | C12 | C13 | C14 | 26.6° | 59.9° |
| H122 | C12 | C13 | H131 | 98.7° | 60.0° |
| H122 | C12 | C13 | H132 | 151.8° | 180.0° |
| C14 | C13 | H131 | H132 | 116.6° | 120.0° |
| C13 | C14 | H141 | H142 | 126.8° | 120.0° |
| C13 | C14 | H141 | H143 | 116.6° | 120.0° |
| C13 | C14 | H142 | H143 | 125.2° | 120.0° |
| H131 | C13 | C14 | H141 | 180.0° | 60.0° |
| H131 | C13 | C14 | H142 | 54.8° | 60.0° |
| H131 | C13 | C14 | H143 | 70.5° | 179.9° |
| H132 | C13 | C14 | H141 | 70.5° | 59.9° |
| H132 | C13 | C14 | H142 | 54.8° | 179.9° |
| H132 | C13 | C14 | H143 | 180.0° | 60.0° |
| H141 | C14 | H142 | H143 | 109.5° | 119.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.4° |
| C5 | C4 | C3 | H3 | 179.6° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.7° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.2° |
| C5 | C6 | C1 | H1 | 179.6° | 179.9° |
| H5 | C5 | C6 | C1 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| H6 | C6 | C1 | C2 | 179.6° | 180.0° |
| H6 | C6 | C1 | H1 | 0.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
