BBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5X | C6X | doub | 1.38Å | 1.42Å | Aromatic |
| C5X | C4X | sing | 1.38Å | 1.41Å | Aromatic |
| C6X | C7X | sing | 1.39Å | 1.39Å | Aromatic |
| O1X | B1X | sing | 1.42Å | 1.54Å | |
| B1X | C4X | sing | 1.58Å | 1.50Å | |
| B1X | N2X | sing | 1.53Å | 1.55Å | |
| O2X | C9X | doub | 1.22Å | 1.39Å | |
| C4X | C1X | doub | 1.41Å | 1.40Å | Aromatic |
| C7X | C8X | doub | 1.38Å | 1.39Å | Aromatic |
| C9X | N2X | sing | 1.35Å | 1.43Å | |
| C9X | N3X | sing | 1.35Å | 1.43Å | |
| N2X | N1X | sing | 1.41Å | 1.38Å | |
| C1X | C8X | sing | 1.40Å | 1.39Å | Aromatic |
| C1X | C2X | sing | 1.46Å | 1.38Å | |
| N1X | C2X | doub | 1.29Å | 1.34Å | |
| O1X | H1 | sing | 0.97Å | 0.95Å | |
| N3X | H2 | sing | 0.97Å | 1.00Å | |
| N3X | H3 | sing | 0.97Å | 1.00Å | |
| C2X | H4 | sing | 1.08Å | 1.08Å | |
| C5X | H5 | sing | 1.08Å | 1.08Å | |
| C6X | H6 | sing | 1.08Å | 1.08Å | |
| C7X | H7 | sing | 1.08Å | 1.08Å | |
| C8X | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6X | C5X | C4X | 118.6° | 119.2° |
| C5X | C6X | C7X | 120.7° | 120.4° |
| C6X | C5X | H5 | 120.7° | 120.4° |
| C5X | C6X | H6 | 119.7° | 119.8° |
| C5X | C4X | B1X | 120.6° | 122.7° |
| C5X | C4X | C1X | 119.5° | 120.9° |
| C4X | C5X | H5 | 120.7° | 120.4° |
| C6X | C7X | C8X | 120.5° | 121.0° |
| C7X | C6X | H6 | 119.7° | 119.8° |
| C6X | C7X | H7 | 119.8° | 119.5° |
| O1X | B1X | C4X | 112.9° | 123.1° |
| O1X | B1X | N2X | 114.0° | 123.1° |
| B1X | O1X | H1 | 109.5° | 114.0° |
| C4X | B1X | N2X | 112.9° | 113.7° |
| B1X | C4X | C1X | 119.9° | 116.4° |
| B1X | N2X | C9X | 119.9° | 121.8° |
| B1X | N2X | N1X | 121.9° | 116.3° |
| O2X | C9X | N2X | 117.1° | 120.0° |
| O2X | C9X | N3X | 121.8° | 120.0° |
| C4X | C1X | C8X | 121.3° | 118.8° |
| C4X | C1X | C2X | 120.9° | 119.5° |
| C7X | C8X | C1X | 119.4° | 119.6° |
| C8X | C7X | H7 | 119.8° | 119.4° |
| C7X | C8X | H8 | 120.3° | 120.2° |
| N2X | C9X | N3X | 120.9° | 120.0° |
| C9X | N2X | N1X | 118.0° | 121.9° |
| C9X | N3X | H2 | 120.0° | 119.9° |
| C9X | N3X | H3 | 120.0° | 120.0° |
| N2X | N1X | C2X | 119.6° | 122.6° |
| C8X | C1X | C2X | 117.8° | 121.7° |
| C1X | C8X | H8 | 120.3° | 120.2° |
| C1X | C2X | N1X | 124.7° | 123.8° |
| C1X | C2X | H4 | 117.6° | 118.0° |
| N1X | C2X | H4 | 117.6° | 118.1° |
| H2 | N3X | H3 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6X | C5X | C4X | H5 | 180.0° | 179.9° |
| C5X | C6X | C7X | H6 | 180.0° | 180.0° |
| C6X | C5X | C4X | B1X | 178.6° | 179.8° |
| C6X | C5X | C4X | C1X | 1.9° | 0.2° |
| C5X | C6X | C7X | C8X | 1.4° | 0.2° |
| C5X | C6X | C7X | H7 | 178.6° | 179.9° |
| C4X | C5X | C6X | C7X | 0.1° | 0.1° |
| C5X | C4X | B1X | O1X | 48.2° | 19.9° |
| C5X | C4X | B1X | C1X | 176.7° | 180.0° |
| C5X | C4X | B1X | N2X | 179.3° | 159.8° |
| C5X | C4X | C1X | C8X | 2.2° | 0.3° |
| C5X | C4X | C1X | C2X | 179.2° | 179.5° |
| C4X | C5X | C6X | H6 | 179.9° | 180.0° |
| C6X | C7X | C8X | H7 | 180.0° | 180.0° |
| C6X | C7X | C8X | C1X | 1.1° | 0.0° |
| C7X | C6X | C5X | H5 | 179.9° | 179.9° |
| C6X | C7X | C8X | H8 | 178.9° | 179.9° |
| O1X | B1X | C4X | N2X | 131.0° | 179.7° |
| O1X | B1X | C4X | C1X | 135.1° | 160.1° |
| O1X | B1X | N2X | C9X | 48.6° | 31.6° |
| O1X | B1X | N2X | N1X | 135.4° | 148.5° |
| C4X | B1X | N2X | C9X | 179.1° | 148.1° |
| C4X | B1X | N2X | N1X | 4.9° | 31.8° |
| B1X | C4X | C1X | C8X | 179.0° | 179.7° |
| B1X | C4X | C1X | C2X | 2.5° | 0.4° |
| C4X | B1X | O1X | H1 | 169.0° | 180.0° |
| B1X | C4X | C5X | H5 | 1.4° | 0.1° |
| B1X | N2X | C9X | O2X | 9.5° | 0.0° |
| N2X | B1X | C4X | C1X | 4.1° | 20.2° |
| B1X | N2X | C9X | N1X | 176.1° | 180.0° |
| B1X | N2X | C9X | N3X | 174.6° | 180.0° |
| B1X | N2X | N1X | C2X | 4.0° | 23.2° |
| N2X | B1X | O1X | H1 | 38.5° | 0.3° |
| O2X | C9X | N2X | N3X | 175.9° | 180.0° |
| O2X | C9X | N2X | N1X | 174.4° | 180.0° |
| O2X | C9X | N3X | H2 | 0.0° | 179.9° |
| O2X | C9X | N3X | H3 | 180.0° | 0.0° |
| C4X | C1X | C8X | C7X | 0.7° | 0.2° |
| C4X | C1X | C8X | C2X | 178.6° | 179.9° |
| C4X | C1X | C2X | N1X | 1.2° | 12.1° |
| C4X | C1X | C2X | H4 | 178.7° | 167.9° |
| C1X | C4X | C5X | H5 | 178.1° | 179.9° |
| C4X | C1X | C8X | H8 | 179.3° | 179.8° |
| C7X | C8X | C1X | H8 | 180.0° | 180.0° |
| C7X | C8X | C1X | C2X | 179.3° | 179.7° |
| C8X | C7X | C6X | H6 | 178.6° | 179.9° |
| C9X | N2X | N1X | C2X | 180.0° | 156.8° |
| N2X | C9X | N3X | H2 | 175.7° | 0.0° |
| N2X | C9X | N3X | H3 | 4.3° | 180.0° |
| N3X | C9X | N2X | N1X | 1.5° | 0.1° |
| C9X | N3X | H2 | H3 | 180.0° | 180.0° |
| N2X | N1X | C2X | C1X | 2.0° | 0.5° |
| N2X | N1X | C2X | H4 | 178.0° | 179.6° |
| C8X | C1X | C2X | N1X | 179.9° | 168.1° |
| C8X | C1X | C2X | H4 | 0.1° | 12.0° |
| C1X | C8X | C7X | H7 | 178.9° | 180.0° |
| C1X | C2X | N1X | H4 | 180.0° | 180.0° |
| C2X | C1X | C8X | H8 | 0.7° | 0.3° |
| H5 | C5X | C6X | H6 | 0.1° | 0.1° |
| H6 | C6X | C7X | H7 | 1.4° | 0.1° |
| H7 | C7X | C8X | H8 | 1.2° | 0.0° |
