B0V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.45Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C4 | C12 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | O2 | sing | 1.43Å | 1.41Å | |
| O2 | C11 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C7 | 119.6° | 119.9° |
| C1 | C2 | C3 | 122.9° | 119.9° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C7 | C6 | 122.6° | 120.1° |
| C7 | C2 | C3 | 117.5° | 120.1° |
| C2 | C7 | H2 | 118.7° | 120.0° |
| C7 | C6 | C8 | 118.9° | 120.0° |
| C7 | C6 | C5 | 118.1° | 119.9° |
| C6 | C7 | H2 | 118.7° | 120.0° |
| C8 | C6 | C5 | 123.0° | 120.1° |
| C6 | C8 | H3 | 109.5° | 109.5° |
| C6 | C8 | H4 | 109.4° | 109.4° |
| C6 | C8 | H5 | 109.5° | 109.4° |
| C2 | C3 | C4 | 122.6° | 120.1° |
| C2 | C3 | H11 | 118.7° | 119.9° |
| C6 | C5 | C4 | 121.2° | 119.9° |
| C6 | C5 | N1 | 119.8° | 120.1° |
| C3 | C4 | C5 | 117.9° | 119.9° |
| C3 | C4 | C12 | 119.7° | 120.0° |
| C4 | C3 | H11 | 118.7° | 120.0° |
| C4 | C5 | N1 | 118.9° | 120.1° |
| C5 | C4 | C12 | 122.4° | 120.0° |
| C5 | N1 | C9 | 127.1° | 120.0° |
| C5 | N1 | H1 | 116.5° | 120.0° |
| O1 | C9 | N1 | 126.3° | 120.0° |
| O1 | C9 | C10 | 118.3° | 120.0° |
| C4 | C12 | H15 | 109.5° | 109.4° |
| C4 | C12 | H16 | 109.5° | 109.5° |
| C4 | C12 | H17 | 109.5° | 109.5° |
| N1 | C9 | C10 | 115.4° | 120.0° |
| C9 | N1 | H1 | 116.4° | 120.0° |
| C9 | C10 | O2 | 112.0° | 109.5° |
| C9 | C10 | H6 | 108.8° | 109.5° |
| C9 | C10 | H7 | 108.8° | 109.5° |
| C10 | O2 | C11 | 118.2° | 114.0° |
| O2 | C10 | H6 | 108.8° | 109.5° |
| O2 | C10 | H7 | 108.8° | 109.5° |
| O2 | C11 | H12 | 109.5° | 109.5° |
| O2 | C11 | H13 | 109.5° | 109.5° |
| O2 | C11 | H14 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.4° | 109.4° |
| H12 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C7 | C3 | 178.6° | 179.8° |
| C1 | C2 | C7 | C6 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 178.6° | 179.8° |
| C1 | C2 | C7 | H2 | 0.9° | 0.2° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C1 | C2 | C3 | H11 | 1.4° | 0.2° |
| C2 | C7 | C6 | H2 | 180.0° | 179.8° |
| C2 | C7 | C6 | C8 | 179.7° | 180.0° |
| C2 | C7 | C6 | C5 | 1.5° | 0.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.5° |
| C7 | C2 | C1 | H8 | 90.7° | 90.0° |
| C7 | C2 | C1 | H9 | 149.3° | 149.9° |
| C7 | C2 | C1 | H10 | 29.3° | 30.0° |
| C7 | C2 | C3 | H11 | 179.9° | 180.0° |
| C7 | C6 | C8 | C5 | 178.1° | 180.0° |
| C6 | C7 | C2 | C3 | 0.5° | 0.2° |
| C7 | C6 | C5 | C4 | 2.0° | 0.0° |
| C7 | C6 | C5 | N1 | 179.1° | 180.0° |
| C7 | C6 | C8 | H3 | 89.1° | 80.1° |
| C7 | C6 | C8 | H4 | 150.9° | 39.9° |
| C7 | C6 | C8 | H5 | 30.9° | 159.9° |
| C8 | C6 | C5 | C4 | 179.9° | 180.0° |
| C8 | C6 | C5 | N1 | 2.7° | 0.0° |
| C8 | C6 | C7 | H2 | 0.3° | 0.2° |
| C6 | C8 | H3 | H4 | 120.0° | 120.0° |
| C6 | C8 | H3 | H5 | 120.0° | 120.0° |
| C6 | C8 | H4 | H5 | 120.0° | 119.9° |
| C2 | C3 | C4 | H11 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C2 | C3 | C4 | C12 | 179.7° | 179.8° |
| C3 | C2 | C7 | H2 | 179.5° | 180.0° |
| C3 | C2 | C1 | H8 | 90.8° | 89.8° |
| C3 | C2 | C1 | H9 | 29.2° | 30.3° |
| C3 | C2 | C1 | H10 | 149.2° | 150.2° |
| C6 | C5 | C4 | C3 | 1.6° | 0.2° |
| C6 | C5 | C4 | N1 | 177.1° | 180.0° |
| C6 | C5 | C4 | C12 | 178.7° | 179.9° |
| C6 | C5 | N1 | C9 | 62.7° | 69.7° |
| C6 | C5 | N1 | H1 | 117.3° | 110.1° |
| C5 | C6 | C7 | H2 | 178.5° | 179.8° |
| C5 | C6 | C8 | H3 | 89.0° | 99.9° |
| C5 | C6 | C8 | H4 | 31.0° | 140.1° |
| C5 | C6 | C8 | H5 | 151.0° | 20.1° |
| C3 | C4 | C5 | C12 | 179.7° | 179.7° |
| C3 | C4 | C5 | N1 | 178.7° | 179.8° |
| C3 | C4 | C12 | H15 | 90.2° | 90.3° |
| C3 | C4 | C12 | H16 | 149.9° | 29.7° |
| C3 | C4 | C12 | H17 | 29.9° | 149.8° |
| C4 | C5 | N1 | C9 | 120.1° | 110.3° |
| C4 | C5 | N1 | H1 | 59.9° | 69.9° |
| C5 | C4 | C3 | H11 | 179.4° | 180.0° |
| C5 | C4 | C12 | H15 | 90.1° | 90.0° |
| C5 | C4 | C12 | H16 | 29.9° | 150.0° |
| C5 | C4 | C12 | H17 | 149.9° | 30.0° |
| C5 | N1 | C9 | O1 | 1.9° | 4.5° |
| N1 | C5 | C4 | C12 | 1.6° | 0.0° |
| C5 | N1 | C9 | H1 | 180.0° | 179.7° |
| C5 | N1 | C9 | C10 | 180.0° | 175.5° |
| O1 | C9 | N1 | C10 | 178.1° | 180.0° |
| O1 | C9 | C10 | O2 | 14.1° | 0.0° |
| O1 | C9 | N1 | H1 | 178.1° | 175.2° |
| O1 | C9 | C10 | H6 | 134.5° | 120.0° |
| O1 | C9 | C10 | H7 | 106.3° | 120.0° |
| C12 | C4 | C3 | H11 | 0.3° | 0.2° |
| C4 | C12 | H15 | H16 | 120.0° | 120.0° |
| C4 | C12 | H15 | H17 | 120.0° | 120.0° |
| C4 | C12 | H16 | H17 | 120.0° | 120.0° |
| N1 | C9 | C10 | O2 | 167.6° | 180.0° |
| N1 | C9 | C10 | H6 | 47.2° | 60.0° |
| N1 | C9 | C10 | H7 | 72.0° | 60.0° |
| C9 | C10 | O2 | H6 | 120.4° | 120.1° |
| C9 | C10 | O2 | H7 | 120.4° | 120.0° |
| C9 | C10 | O2 | C11 | 80.6° | 180.0° |
| C10 | C9 | N1 | H1 | 0.1° | 4.8° |
| C9 | C10 | H6 | H7 | 118.8° | 120.0° |
| O2 | C10 | H6 | H7 | 118.9° | 119.9° |
| C10 | O2 | C11 | H12 | 180.0° | 60.0° |
| C10 | O2 | C11 | H13 | 60.0° | 60.0° |
| C10 | O2 | C11 | H14 | 60.0° | 180.0° |
| C11 | O2 | C10 | H6 | 39.8° | 59.9° |
| C11 | O2 | C10 | H7 | 159.1° | 60.0° |
| O2 | C11 | H12 | H13 | 120.0° | 120.0° |
| O2 | C11 | H12 | H14 | 120.0° | 120.0° |
| O2 | C11 | H13 | H14 | 120.0° | 120.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H12 | C11 | H13 | H14 | 120.0° | 120.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
