B0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR3 | C6 | sing | 1.89Å | 1.94Å | |
| BR4 | C1 | sing | 1.89Å | 1.94Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| BR2 | C5 | sing | 1.89Å | 1.94Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | BR1 | sing | 1.89Å | 1.94Å | |
| C3 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.32Å | Aromatic |
| N7 | C14 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N17 | H8 | sing | 1.01Å | 1.00Å | |
| N17 | H9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR3 | C6 | C1 | 120.0° | 119.8° |
| BR3 | C6 | C5 | 120.1° | 119.8° |
| BR4 | C1 | C6 | 120.4° | 120.1° |
| BR4 | C1 | C2 | 119.5° | 120.2° |
| C1 | C6 | C5 | 120.0° | 120.5° |
| C6 | C1 | C2 | 120.1° | 119.8° |
| C6 | C5 | BR2 | 119.8° | 119.8° |
| C6 | C5 | C4 | 120.1° | 120.4° |
| C1 | C2 | N9 | 131.8° | 133.5° |
| C1 | C2 | C3 | 120.3° | 119.5° |
| BR2 | C5 | C4 | 120.1° | 119.8° |
| C5 | C4 | C3 | 120.1° | 119.8° |
| C5 | C4 | BR1 | 119.1° | 120.1° |
| N9 | C2 | C3 | 107.9° | 107.0° |
| C2 | N9 | C8 | 107.6° | 109.7° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | N7 | 105.9° | 106.0° |
| N9 | C8 | N7 | 110.0° | 110.1° |
| N9 | C8 | H7 | 125.0° | 125.0° |
| C3 | C4 | BR1 | 120.8° | 120.1° |
| C4 | C3 | N7 | 134.6° | 134.0° |
| C3 | N7 | C8 | 108.6° | 107.3° |
| C3 | N7 | C14 | 127.2° | 126.3° |
| C8 | N7 | C14 | 124.2° | 126.4° |
| N7 | C8 | H7 | 125.0° | 125.0° |
| N7 | C14 | C15 | 109.2° | 109.5° |
| N7 | C14 | H1 | 109.6° | 109.5° |
| N7 | C14 | H2 | 109.5° | 109.5° |
| C14 | C15 | C16 | 112.1° | 109.5° |
| C15 | C14 | H1 | 109.5° | 109.5° |
| C15 | C14 | H2 | 109.5° | 109.5° |
| C14 | C15 | H5 | 108.8° | 109.5° |
| C14 | C15 | H6 | 108.8° | 109.5° |
| C15 | C16 | N17 | 111.1° | 109.5° |
| C15 | C16 | H3 | 109.1° | 109.5° |
| C15 | C16 | H4 | 109.1° | 109.5° |
| C16 | C15 | H5 | 108.8° | 109.5° |
| C16 | C15 | H6 | 108.8° | 109.5° |
| N17 | C16 | H3 | 109.1° | 109.4° |
| N17 | C16 | H4 | 109.0° | 109.5° |
| C16 | N17 | H8 | 109.5° | 111.0° |
| C16 | N17 | H9 | 109.5° | 111.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H8 | N17 | H9 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR3 | C6 | C1 | BR4 | 0.0° | 0.5° |
| BR3 | C6 | C1 | C5 | 180.0° | 179.5° |
| BR3 | C6 | C1 | C2 | 179.9° | 180.0° |
| BR3 | C6 | C5 | BR2 | 0.1° | 0.3° |
| BR3 | C6 | C5 | C4 | 179.9° | 179.8° |
| BR4 | C1 | C6 | C2 | 179.9° | 179.5° |
| BR4 | C1 | C6 | C5 | 179.9° | 180.0° |
| BR4 | C1 | C2 | N9 | 0.2° | 0.4° |
| BR4 | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | C6 | C5 | BR2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C1 | C2 | N9 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C5 | C6 | C1 | C2 | 0.1° | 0.6° |
| C6 | C5 | BR2 | C4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | BR1 | 179.9° | 180.0° |
| C1 | C2 | N9 | C3 | 179.8° | 179.7° |
| C1 | C2 | N9 | C8 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C1 | C2 | C3 | N7 | 179.9° | 179.7° |
| BR2 | C5 | C4 | C3 | 179.9° | 180.0° |
| BR2 | C5 | C4 | BR1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | BR1 | 180.0° | 180.0° |
| C5 | C4 | C3 | N7 | 180.0° | 180.0° |
| N9 | C2 | C3 | C4 | 179.9° | 180.0° |
| N9 | C2 | C3 | N7 | 0.1° | 0.0° |
| C2 | N9 | C8 | N7 | 0.1° | 0.0° |
| C2 | N9 | C8 | H7 | 179.9° | 179.9° |
| C3 | C2 | N9 | C8 | 0.1° | 0.0° |
| C2 | C3 | C4 | N7 | 179.9° | 180.0° |
| C2 | C3 | C4 | BR1 | 179.9° | 180.0° |
| C2 | C3 | N7 | C8 | 0.1° | 0.0° |
| C2 | C3 | N7 | C14 | 179.9° | 180.0° |
| N9 | C8 | N7 | C3 | 0.0° | 0.0° |
| N9 | C8 | N7 | H7 | 180.0° | 179.9° |
| N9 | C8 | N7 | C14 | 180.0° | 180.0° |
| C4 | C3 | N7 | C8 | 180.0° | 179.9° |
| C4 | C3 | N7 | C14 | 0.0° | 0.0° |
| BR1 | C4 | C3 | N7 | 0.1° | 0.0° |
| C3 | N7 | C8 | C14 | 180.0° | 180.0° |
| C3 | N7 | C14 | C15 | 137.8° | 85.0° |
| C3 | N7 | C14 | H1 | 17.9° | 35.0° |
| C3 | N7 | C14 | H2 | 102.2° | 155.0° |
| C3 | N7 | C8 | H7 | 180.0° | 179.9° |
| C8 | N7 | C14 | C15 | 42.2° | 95.1° |
| C8 | N7 | C14 | H1 | 162.2° | 144.9° |
| C8 | N7 | C14 | H2 | 77.7° | 25.0° |
| N7 | C14 | C15 | H1 | 120.0° | 120.0° |
| N7 | C14 | C15 | H2 | 120.0° | 120.0° |
| N7 | C14 | C15 | C16 | 95.8° | 180.0° |
| N7 | C14 | H1 | H2 | 120.1° | 120.0° |
| N7 | C14 | C15 | H5 | 24.6° | 60.0° |
| N7 | C14 | C15 | H6 | 143.7° | 60.0° |
| C14 | N7 | C8 | H7 | 0.0° | 0.1° |
| C14 | C15 | C16 | H5 | 120.4° | 120.0° |
| C14 | C15 | C16 | H6 | 120.4° | 120.0° |
| C14 | C15 | C16 | N17 | 171.6° | 180.0° |
| C15 | C14 | H1 | H2 | 120.1° | 120.0° |
| C14 | C15 | C16 | H3 | 51.4° | 60.0° |
| C14 | C15 | C16 | H4 | 68.1° | 60.0° |
| C14 | C15 | H5 | H6 | 118.8° | 120.0° |
| C15 | C16 | N17 | H3 | 120.3° | 120.0° |
| C15 | C16 | N17 | H4 | 120.2° | 120.0° |
| C16 | C15 | C14 | H1 | 144.2° | 60.0° |
| C16 | C15 | C14 | H2 | 24.1° | 60.0° |
| C15 | C16 | H3 | H4 | 119.3° | 120.0° |
| C16 | C15 | H5 | H6 | 118.8° | 120.0° |
| C15 | C16 | N17 | H8 | 180.0° | 56.1° |
| C15 | C16 | N17 | H9 | 60.0° | 180.0° |
| N17 | C16 | H3 | H4 | 119.2° | 120.0° |
| N17 | C16 | C15 | H5 | 68.0° | 60.0° |
| N17 | C16 | C15 | H6 | 51.2° | 60.0° |
| C16 | N17 | H8 | H9 | 120.0° | 123.9° |
| H1 | C14 | C15 | H5 | 95.4° | 60.0° |
| H1 | C14 | C15 | H6 | 23.8° | 180.0° |
| H2 | C14 | C15 | H5 | 144.5° | 180.0° |
| H2 | C14 | C15 | H6 | 96.3° | 60.0° |
| H3 | C16 | C15 | H5 | 171.8° | 180.0° |
| H3 | C16 | C15 | H6 | 69.0° | 60.0° |
| H3 | C16 | N17 | H8 | 59.8° | 63.9° |
| H3 | C16 | N17 | H9 | 179.8° | 60.0° |
| H4 | C16 | C15 | H5 | 52.2° | 60.0° |
| H4 | C16 | C15 | H6 | 171.4° | NaN° |
| H4 | C16 | N17 | H8 | 59.7° | 176.1° |
| H4 | C16 | N17 | H9 | 60.3° | 60.0° |
