SBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.43Å | |
| C3 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C3 | C13 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.74Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| S | O1 | doub | 1.42Å | 1.47Å | |
| S | O2 | doub | 1.42Å | 1.46Å | |
| S | C7 | sing | 1.76Å | 1.72Å | |
| C7 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.53Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| N2 | C13 | trip | 1.14Å | 1.15Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.1° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C1 | C2 | C3 | 119.9° | 119.7° |
| C1 | C2 | N1 | 119.2° | 120.2° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 120.4° | 120.4° |
| C1 | C6 | H6 | 119.3° | 119.8° |
| C3 | C2 | N1 | 120.9° | 120.2° |
| C2 | C3 | C4 | 121.3° | 119.5° |
| C2 | C3 | C13 | 118.5° | 120.2° |
| C2 | N1 | HN11 | 119.3° | 120.0° |
| C2 | N1 | HN12 | 108.7° | 120.0° |
| C4 | C3 | C13 | 120.2° | 120.2° |
| C3 | C4 | C5 | 116.0° | 120.0° |
| C3 | C4 | S | 124.2° | 120.0° |
| C3 | C13 | N2 | 179.8° | 179.9° |
| C5 | C4 | S | 119.8° | 120.0° |
| C4 | C5 | C6 | 122.4° | 120.4° |
| C4 | C5 | H5 | 119.3° | 119.8° |
| C4 | S | O1 | 109.3° | 105.8° |
| C4 | S | O2 | 110.6° | 105.7° |
| C4 | S | C7 | 105.3° | 107.4° |
| C6 | C5 | H5 | 118.3° | 119.8° |
| C5 | C6 | H6 | 120.3° | 119.8° |
| O1 | S | O2 | 114.5° | 125.3° |
| O1 | S | C7 | 106.5° | 105.8° |
| O2 | S | C7 | 110.2° | 105.8° |
| S | C7 | C8 | 119.7° | 119.9° |
| S | C7 | C12 | 121.5° | 120.0° |
| C8 | C7 | C12 | 118.7° | 120.1° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C7 | C12 | C11 | 121.6° | 119.9° |
| C7 | C12 | H12 | 118.7° | 120.0° |
| C9 | C8 | H8 | 118.7° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.0° |
| C8 | C9 | C14 | 119.3° | 120.0° |
| C10 | C9 | C14 | 121.5° | 120.0° |
| C9 | C10 | C11 | 121.1° | 120.0° |
| C9 | C10 | H10 | 119.2° | 120.0° |
| C9 | C14 | H141 | 119.3° | 109.4° |
| C9 | C14 | H142 | 108.7° | 109.5° |
| C9 | C14 | H143 | 108.7° | 109.4° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | 118.4° | 120.0° |
| C10 | C11 | C15 | 121.4° | 120.0° |
| C12 | C11 | C15 | 120.2° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C11 | C15 | H151 | 121.4° | 109.4° |
| C11 | C15 | H152 | 107.9° | 109.5° |
| C11 | C15 | H153 | 108.0° | 109.5° |
| HN11 | N1 | HN12 | 108.6° | 120.0° |
| H141 | C14 | H142 | 108.7° | 109.5° |
| H141 | C14 | H143 | 108.7° | 109.5° |
| H142 | C14 | H143 | 101.3° | 109.5° |
| H151 | C15 | H152 | 107.9° | 109.5° |
| H151 | C15 | H153 | 108.0° | 109.5° |
| H152 | C15 | H153 | 101.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 178.7° | 179.8° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | C13 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | N1 | HN11 | 180.0° | 0.1° |
| C1 | C2 | N1 | HN12 | 54.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | N1 | 178.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.8° |
| H1 | C1 | C2 | N1 | 1.5° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C13 | 179.8° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | S | 178.3° | 179.8° |
| C2 | C3 | C13 | N2 | 156.9° | 98.1° |
| C3 | C2 | N1 | HN11 | 1.3° | 179.7° |
| C3 | C2 | N1 | HN12 | 126.5° | 0.2° |
| N1 | C2 | C3 | C4 | 178.5° | 179.7° |
| N1 | C2 | C3 | C13 | 1.6° | 0.2° |
| C2 | N1 | HN11 | HN12 | 125.2° | 179.9° |
| C3 | C4 | C5 | S | 178.5° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| C3 | C4 | S | O1 | 166.6° | 172.9° |
| C3 | C4 | S | O2 | 39.7° | 52.3° |
| C3 | C4 | S | C7 | 79.3° | 60.3° |
| C4 | C3 | C13 | N2 | 23.3° | 82.4° |
| C13 | C3 | C4 | C5 | 179.7° | 180.0° |
| C13 | C3 | C4 | S | 1.9° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | S | O1 | 11.8° | 7.4° |
| C5 | C4 | S | O2 | 138.7° | 127.4° |
| C5 | C4 | S | C7 | 102.3° | 120.0° |
| S | C4 | C5 | C6 | 178.4° | 180.0° |
| S | C4 | C5 | H5 | 1.6° | 0.0° |
| C4 | S | O1 | O2 | 124.7° | 123.1° |
| C4 | S | O1 | C7 | 113.3° | 113.8° |
| C4 | S | O2 | C7 | 116.0° | 113.7° |
| C4 | S | C7 | C8 | 69.8° | 89.8° |
| C4 | S | C7 | C12 | 108.8° | 90.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| O1 | S | O2 | C7 | 120.0° | 123.2° |
| O1 | S | C7 | C8 | 46.2° | 22.8° |
| O1 | S | C7 | C12 | 135.1° | 157.4° |
| O2 | S | C7 | C8 | 170.9° | 157.6° |
| O2 | S | C7 | C12 | 10.4° | 22.6° |
| S | C7 | C8 | C12 | 178.7° | 179.8° |
| S | C7 | C8 | C9 | 178.0° | 179.7° |
| S | C7 | C8 | H8 | 2.0° | 0.2° |
| S | C7 | C12 | C11 | 178.1° | 180.0° |
| S | C7 | C12 | H12 | 1.9° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.4° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C7 | C8 | C9 | C14 | 179.8° | 179.8° |
| C8 | C7 | C12 | C11 | 0.6° | 0.2° |
| C8 | C7 | C12 | H12 | 179.5° | 179.8° |
| C12 | C7 | C8 | C9 | 0.7° | 0.5° |
| C12 | C7 | C8 | H8 | 179.3° | 179.9° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C7 | C12 | C11 | H12 | 179.9° | 180.0° |
| C7 | C12 | C11 | C15 | 178.9° | 180.0° |
| C8 | C9 | C10 | C14 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C8 | C9 | C10 | H10 | 179.6° | 179.7° |
| C8 | C9 | C14 | H141 | 180.0° | 90.3° |
| C8 | C9 | C14 | H142 | 54.7° | 29.7° |
| C8 | C9 | C14 | H143 | 54.7° | 149.7° |
| H8 | C8 | C9 | C10 | 179.8° | 180.0° |
| H8 | C8 | C9 | C14 | 0.2° | 0.4° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C9 | C10 | C11 | C15 | 178.4° | 180.0° |
| C10 | C9 | C14 | H141 | 0.0° | 90.0° |
| C10 | C9 | C14 | H142 | 125.2° | 150.0° |
| C10 | C9 | C14 | H143 | 125.3° | 30.0° |
| C14 | C9 | C10 | C11 | 179.6° | 179.9° |
| C14 | C9 | C10 | H10 | 0.4° | 0.1° |
| C9 | C14 | H141 | H142 | 125.2° | 120.0° |
| C9 | C14 | H141 | H143 | 125.3° | 120.0° |
| C9 | C14 | H142 | H143 | 114.4° | 120.0° |
| C10 | C11 | C12 | C15 | 178.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C15 | H151 | 179.9° | 90.0° |
| C10 | C11 | C15 | H152 | 54.7° | 150.0° |
| C10 | C11 | C15 | H153 | 54.7° | 29.9° |
| H10 | C10 | C11 | C12 | 179.5° | 180.0° |
| H10 | C10 | C11 | C15 | 1.7° | 0.0° |
| C12 | C11 | C15 | H151 | 1.2° | 90.0° |
| C12 | C11 | C15 | H152 | 126.4° | 30.0° |
| C12 | C11 | C15 | H153 | 124.1° | 150.0° |
| C15 | C11 | C12 | H12 | 1.2° | 0.0° |
| C11 | C15 | H151 | H152 | 125.2° | 120.0° |
| C11 | C15 | H151 | H153 | 125.3° | 120.0° |
| C11 | C15 | H152 | H153 | 113.5° | 120.0° |
| H141 | C14 | H142 | H143 | 114.4° | 120.1° |
| H151 | C15 | H152 | H153 | 113.6° | 120.0° |
