S8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | trip | 1.17Å | 1.20Å | |
| C10 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.31Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.51Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N3 | C14 | 116.8° | 122.1° |
| N3 | C15 | C16 | 123.8° | 120.9° |
| N3 | C15 | H14 | 118.1° | 119.5° |
| N3 | C14 | C13 | 123.7° | 120.9° |
| N3 | C14 | H13 | 118.1° | 119.6° |
| C15 | C16 | C12 | 118.9° | 118.9° |
| C16 | C15 | H14 | 118.1° | 119.5° |
| C15 | C16 | H15 | 120.5° | 120.5° |
| C14 | C13 | C12 | 119.0° | 119.0° |
| C14 | C13 | H12 | 120.5° | 120.5° |
| C13 | C14 | H13 | 118.2° | 119.5° |
| C16 | C12 | C13 | 117.8° | 118.1° |
| C16 | C12 | C11 | 121.1° | 120.9° |
| C12 | C16 | H15 | 120.5° | 120.6° |
| C13 | C12 | C11 | 121.1° | 121.0° |
| C12 | C13 | H12 | 120.5° | 120.5° |
| C12 | C11 | C10 | 177.4° | 180.0° |
| C11 | C10 | C7 | 176.6° | 180.0° |
| C10 | C7 | C6 | 120.6° | 120.5° |
| C10 | C7 | C8 | 122.3° | 120.5° |
| C6 | C7 | C8 | 117.2° | 119.1° |
| C7 | C6 | N2 | 123.5° | 120.6° |
| C7 | C6 | H9 | 118.2° | 119.7° |
| C7 | C8 | C9 | 119.8° | 118.4° |
| C7 | C8 | H10 | 120.1° | 120.8° |
| C6 | N2 | C5 | 117.8° | 121.8° |
| N2 | C6 | H9 | 118.2° | 119.6° |
| C8 | C9 | C5 | 118.7° | 119.2° |
| C9 | C8 | H10 | 120.1° | 120.8° |
| C8 | C9 | H11 | 120.7° | 120.4° |
| N2 | C5 | C9 | 123.1° | 120.9° |
| N2 | C5 | C4 | 116.9° | 119.5° |
| C9 | C5 | C4 | 120.0° | 119.5° |
| C5 | C9 | H11 | 120.7° | 120.4° |
| C5 | C4 | O1 | 120.7° | 120.0° |
| C5 | C4 | N1 | 115.1° | 120.0° |
| O1 | C4 | N1 | 124.2° | 120.0° |
| C4 | N1 | C2 | 123.8° | 120.0° |
| C4 | N1 | H8 | 118.1° | 120.0° |
| N1 | C2 | C3 | 109.8° | 109.5° |
| N1 | C2 | C1 | 110.7° | 109.4° |
| C2 | N1 | H8 | 118.1° | 120.0° |
| N1 | C2 | H4 | 108.6° | 109.5° |
| C3 | C2 | C1 | 111.7° | 109.5° |
| C3 | C2 | H4 | 108.0° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.9° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C15 | C16 | H14 | 180.0° | 179.9° |
| C15 | N3 | C14 | C13 | 0.0° | 0.1° |
| N3 | C15 | C16 | C12 | 0.0° | 0.1° |
| C15 | N3 | C14 | H13 | 180.0° | 180.0° |
| N3 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | N3 | C15 | C16 | 0.0° | 0.1° |
| N3 | C14 | C13 | H13 | 180.0° | 179.9° |
| N3 | C14 | C13 | C12 | 0.0° | 0.1° |
| N3 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | N3 | C15 | H14 | 180.0° | 180.0° |
| C15 | C16 | C12 | H15 | 180.0° | 180.0° |
| C15 | C16 | C12 | C13 | 0.0° | 0.1° |
| C15 | C16 | C12 | C11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C16 | 0.0° | 0.1° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 180.0° | 180.0° |
| C16 | C12 | C13 | C11 | 180.0° | 180.0° |
| C16 | C12 | C11 | C10 | 73.0° | 46.3° |
| C16 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C16 | C15 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 107.0° | 133.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C16 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | C7 | 36.0° | 172.1° |
| C11 | C12 | C13 | H12 | 0.0° | 0.0° |
| C11 | C12 | C16 | H15 | 0.0° | 0.0° |
| C11 | C10 | C7 | C6 | 76.1° | 125.8° |
| C11 | C10 | C7 | C8 | 103.9° | 53.9° |
| C10 | C7 | C6 | C8 | 180.0° | 179.8° |
| C10 | C7 | C6 | N2 | 180.0° | 180.0° |
| C10 | C7 | C8 | C9 | 180.0° | 180.0° |
| C10 | C7 | C6 | H9 | 0.0° | 0.0° |
| C10 | C7 | C8 | H10 | 0.1° | 0.2° |
| C7 | C6 | N2 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | C6 | N2 | C5 | 0.0° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | N2 | 0.0° | 0.3° |
| C7 | C8 | C9 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | H11 | 179.9° | 180.0° |
| C6 | N2 | C5 | C9 | 0.1° | 0.2° |
| C6 | N2 | C5 | C4 | 180.0° | 180.0° |
| C8 | C9 | C5 | N2 | 0.1° | 0.2° |
| C8 | C9 | C5 | H11 | 180.0° | 180.0° |
| C8 | C9 | C5 | C4 | 180.0° | 180.0° |
| N2 | C5 | C9 | C4 | 179.9° | 179.7° |
| N2 | C5 | C4 | O1 | 0.2° | 179.7° |
| N2 | C5 | C4 | N1 | 179.6° | 0.2° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| N2 | C5 | C9 | H11 | 179.9° | 179.8° |
| C9 | C5 | C4 | O1 | 179.7° | 0.0° |
| C9 | C5 | C4 | N1 | 0.3° | 180.0° |
| C5 | C9 | C8 | H10 | 179.9° | 179.7° |
| C5 | C4 | O1 | N1 | 179.4° | 180.0° |
| C5 | C4 | N1 | C2 | 155.2° | 180.0° |
| C5 | C4 | N1 | H8 | 24.8° | 0.3° |
| C4 | C5 | C9 | H11 | 0.0° | 0.1° |
| O1 | C4 | N1 | C2 | 24.2° | 0.0° |
| O1 | C4 | N1 | H8 | 155.8° | 179.8° |
| C4 | N1 | C2 | H8 | 180.0° | 179.7° |
| C4 | N1 | C2 | C3 | 146.4° | 155.3° |
| C4 | N1 | C2 | C1 | 22.6° | 84.7° |
| C4 | N1 | C2 | H4 | 95.8° | 35.3° |
| N1 | C2 | C3 | C1 | 123.2° | 120.0° |
| N1 | C2 | C3 | H4 | 118.3° | 120.0° |
| N1 | C2 | C1 | H4 | 118.8° | 120.0° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C3 | H5 | 180.0° | 60.0° |
| N1 | C2 | C3 | H6 | 60.0° | 180.0° |
| N1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H4 | 118.6° | 120.0° |
| C3 | C2 | N1 | H8 | 33.6° | 24.9° |
| C3 | C2 | C1 | H1 | 57.3° | 59.9° |
| C3 | C2 | C1 | H2 | 62.6° | 60.0° |
| C3 | C2 | C1 | H3 | 177.3° | 179.9° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | N1 | H8 | 157.4° | 95.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 56.8° | 180.0° |
| C1 | C2 | C3 | H6 | 176.8° | 60.0° |
| C1 | C2 | C3 | H7 | 63.2° | 60.0° |
| H8 | N1 | C2 | H4 | 84.2° | 145.0° |
| H10 | C8 | C9 | H11 | 0.1° | 0.2° |
| H12 | C13 | C14 | H13 | 0.0° | 0.1° |
| H14 | C15 | C16 | H15 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 61.2° | 180.0° |
| H2 | C1 | C2 | H4 | 178.8° | 60.0° |
| H3 | C1 | C2 | H4 | 58.8° | 60.0° |
| H4 | C2 | C3 | H5 | 61.7° | 60.0° |
| H4 | C2 | C3 | H6 | 58.3° | 60.0° |
| H4 | C2 | C3 | H7 | 178.2° | 180.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
