B2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.77Å | |
| S8 | O9 | doub | 1.42Å | 1.50Å | |
| S8 | O10 | doub | 1.42Å | 1.50Å | |
| S8 | C11 | sing | 1.76Å | 1.77Å | |
| C11 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N12 | C17 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | N16 | sing | 1.32Å | 1.35Å | Aromatic |
| N16 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.32Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| N18 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 119.3° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C1 | C7 | C6 | 120.3° | 120.0° |
| C1 | C7 | S8 | 119.2° | 120.0° |
| C7 | C1 | H1 | 120.4° | 120.0° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | C5 | 120.3° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C4 | C3 | C5 | 120.2° | 120.0° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C3 | C5 | C6 | 118.7° | 120.0° |
| C3 | C5 | H5 | 120.7° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H5 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | S8 | 120.5° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C7 | S8 | O9 | 108.1° | 106.4° |
| C7 | S8 | O10 | 109.0° | 106.4° |
| C7 | S8 | C11 | 108.1° | 107.2° |
| O9 | S8 | O10 | 111.1° | 123.1° |
| O9 | S8 | C11 | 111.8° | 106.4° |
| O10 | S8 | C11 | 108.6° | 106.4° |
| S8 | C11 | N12 | 119.9° | 120.4° |
| S8 | C11 | C13 | 120.1° | 120.4° |
| N12 | C11 | C13 | 120.0° | 119.2° |
| C11 | N12 | C17 | 120.0° | 120.7° |
| C11 | C13 | C14 | 118.3° | 118.5° |
| C11 | C13 | H13 | 120.9° | 120.8° |
| N12 | C17 | N16 | 121.0° | 121.5° |
| N12 | C17 | N18 | 121.1° | 119.2° |
| C13 | C14 | C15 | 119.7° | 120.4° |
| C13 | C14 | N16 | 120.2° | 119.2° |
| C14 | C13 | H13 | 120.8° | 120.7° |
| C15 | C14 | N16 | 120.0° | 120.4° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.4° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C14 | N16 | C17 | 120.2° | 120.8° |
| N16 | C17 | N18 | 117.9° | 119.2° |
| C17 | N18 | HN18 | 109.5° | 120.0° |
| C17 | N18 | HN1A | 109.5° | 120.0° |
| H4 | C4 | H4A | 109.5° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.4° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.4° |
| HN18 | N18 | HN1A | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 178.3° | 180.0° |
| C1 | C2 | C3 | C5 | 0.6° | 0.0° |
| C2 | C1 | C7 | C6 | 0.8° | 0.1° |
| C2 | C1 | C7 | S8 | 180.0° | 180.0° |
| C7 | C1 | C2 | C3 | 1.2° | 0.0° |
| C1 | C7 | C6 | C5 | 3.4° | 0.1° |
| C1 | C7 | C6 | S8 | 179.2° | 179.9° |
| C1 | C7 | S8 | O9 | 169.9° | 156.4° |
| C1 | C7 | S8 | O10 | 49.0° | 23.5° |
| C1 | C7 | S8 | C11 | 68.9° | 90.0° |
| C7 | C1 | C2 | H2 | 178.8° | 180.0° |
| C1 | C7 | C6 | H6 | 176.7° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | C5 | C6 | 1.9° | 0.0° |
| C3 | C2 | C1 | H1 | 178.8° | 179.8° |
| C2 | C3 | C4 | H4 | 89.5° | 90.0° |
| C2 | C3 | C4 | H4A | 150.5° | 150.0° |
| C2 | C3 | C4 | H4B | 30.5° | 30.0° |
| C2 | C3 | C5 | H5 | 178.1° | 180.0° |
| C4 | C3 | C5 | C6 | 179.1° | 180.0° |
| C4 | C3 | C2 | H2 | 1.6° | 0.0° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.1° |
| C3 | C4 | H4A | H4B | 120.0° | 120.1° |
| C4 | C3 | C5 | H5 | 0.8° | 0.0° |
| C3 | C5 | C6 | H5 | 180.0° | 180.0° |
| C3 | C5 | C6 | C7 | 3.9° | 0.0° |
| C5 | C3 | C2 | H2 | 179.4° | 180.0° |
| C5 | C3 | C4 | H4 | 89.5° | 89.9° |
| C5 | C3 | C4 | H4A | 30.6° | 30.0° |
| C5 | C3 | C4 | H4B | 150.5° | 150.0° |
| C3 | C5 | C6 | H6 | 176.1° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | S8 | 177.5° | 180.0° |
| C6 | C7 | S8 | O9 | 9.2° | 23.4° |
| C6 | C7 | S8 | O10 | 130.2° | 156.4° |
| C6 | C7 | S8 | C11 | 112.0° | 90.1° |
| C6 | C7 | C1 | H1 | 179.2° | 179.7° |
| C7 | C6 | C5 | H5 | 176.1° | 179.9° |
| C7 | S8 | O9 | O10 | 119.6° | 123.0° |
| C7 | S8 | O9 | C11 | 118.8° | 114.1° |
| C7 | S8 | O10 | C11 | 117.6° | 114.1° |
| C7 | S8 | C11 | N12 | 86.7° | 90.0° |
| C7 | S8 | C11 | C13 | 89.8° | 90.3° |
| S8 | C7 | C1 | H1 | 0.1° | 0.2° |
| S8 | C7 | C6 | H6 | 2.5° | 0.1° |
| O9 | S8 | O10 | C11 | 123.4° | 122.9° |
| O9 | S8 | C11 | N12 | 154.4° | 23.5° |
| O9 | S8 | C11 | C13 | 29.0° | 156.2° |
| O10 | S8 | C11 | N12 | 31.4° | 156.4° |
| O10 | S8 | C11 | C13 | 152.0° | 23.3° |
| S8 | C11 | N12 | C13 | 176.6° | 179.7° |
| S8 | C11 | N12 | C17 | 179.9° | 180.0° |
| S8 | C11 | C13 | C14 | 179.4° | 180.0° |
| S8 | C11 | C13 | H13 | 0.6° | 0.1° |
| N12 | C11 | C13 | C14 | 4.0° | 0.3° |
| C11 | N12 | C17 | N16 | 3.7° | 0.1° |
| C11 | N12 | C17 | N18 | 176.4° | 180.0° |
| N12 | C11 | C13 | H13 | 176.0° | 179.7° |
| C13 | C11 | N12 | C17 | 3.6° | 0.3° |
| C11 | C13 | C14 | H13 | 180.0° | 179.9° |
| C11 | C13 | C14 | C15 | 179.0° | 180.0° |
| C11 | C13 | C14 | N16 | 4.6° | 0.0° |
| N12 | C17 | N16 | C14 | 4.3° | 0.2° |
| N12 | C17 | N16 | N18 | 179.8° | 179.9° |
| N12 | C17 | N18 | HN18 | 0.0° | 0.0° |
| N12 | C17 | N18 | HN1A | 120.0° | 179.9° |
| C13 | C14 | C15 | N16 | 176.4° | 180.0° |
| C13 | C14 | N16 | C17 | 4.8° | 0.2° |
| C13 | C14 | C15 | H15 | 176.5° | 90.0° |
| C13 | C14 | C15 | H15A | 63.6° | 150.0° |
| C13 | C14 | C15 | H15B | 56.5° | 30.0° |
| C15 | C14 | N16 | C17 | 178.8° | 179.8° |
| C15 | C14 | C13 | H13 | 1.0° | 0.1° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| C14 | N16 | C17 | N18 | 175.8° | 179.8° |
| N16 | C14 | C13 | H13 | 175.4° | 179.9° |
| N16 | C14 | C15 | H15 | 0.0° | 90.0° |
| N16 | C14 | C15 | H15A | 120.0° | 30.0° |
| N16 | C14 | C15 | H15B | 120.0° | 149.9° |
| N16 | C17 | N18 | HN18 | 179.8° | 179.9° |
| N16 | C17 | N18 | HN1A | 60.2° | 0.0° |
| C17 | N18 | HN18 | HN1A | 120.0° | 179.9° |
| H1 | C1 | C2 | H2 | 1.2° | 0.2° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 3.8° | 0.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
