9B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | doub | 1.32Å | 1.44Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| N1 | C3 | sing | 1.39Å | 1.33Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.61Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.70Å | |
| C7 | C9 | sing | 1.53Å | 1.58Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | SE1 | sing | 1.96Å | 1.81Å | |
| C8 | O2 | doub | 1.21Å | 1.30Å | |
| C8 | O1 | sing | 1.34Å | 1.26Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| SE1 | H11 | sing | 1.56Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N2 | C3 | 114.7° | 121.7° |
| N2 | C4 | C5 | 125.1° | 120.8° |
| N2 | C4 | H4 | 117.5° | 119.6° |
| N2 | C3 | N1 | 122.5° | 119.7° |
| N2 | C3 | C2 | 121.8° | 120.5° |
| C4 | C5 | C6 | 125.1° | 120.3° |
| C4 | C5 | C1 | 114.9° | 119.3° |
| C5 | C4 | H4 | 117.5° | 119.6° |
| N1 | C3 | C2 | 115.7° | 119.7° |
| C3 | N1 | H2 | 109.5° | 120.0° |
| C3 | N1 | H3 | 109.5° | 120.0° |
| C3 | C2 | C1 | 122.9° | 119.1° |
| C3 | C2 | CL1 | 122.4° | 120.4° |
| C6 | C5 | C1 | 119.9° | 120.4° |
| C5 | C6 | C7 | 119.0° | 109.5° |
| C5 | C6 | H5 | 107.0° | 109.5° |
| C5 | C6 | H6 | 107.0° | 109.5° |
| C5 | C1 | C2 | 120.6° | 118.5° |
| C5 | C1 | H1 | 119.7° | 120.8° |
| C6 | C7 | C9 | 113.0° | 109.5° |
| C6 | C7 | C8 | 109.1° | 109.5° |
| C7 | C6 | H5 | 107.0° | 109.4° |
| C7 | C6 | H6 | 107.0° | 109.5° |
| C6 | C7 | H7 | 106.6° | 109.4° |
| C1 | C2 | CL1 | 114.6° | 120.5° |
| C2 | C1 | H1 | 119.7° | 120.7° |
| C9 | C7 | C8 | 113.1° | 109.5° |
| C7 | C9 | SE1 | 114.5° | 109.5° |
| C9 | C7 | H7 | 106.9° | 109.5° |
| C7 | C9 | H9 | 108.2° | 109.4° |
| C7 | C9 | H10 | 108.2° | 109.5° |
| C7 | C8 | O2 | 123.0° | 120.0° |
| C7 | C8 | O1 | 110.8° | 120.0° |
| C8 | C7 | H7 | 107.8° | 109.4° |
| SE1 | C9 | H9 | 108.2° | 109.5° |
| SE1 | C9 | H10 | 108.2° | 109.5° |
| C9 | SE1 | H11 | 109.5° | 101.0° |
| O2 | C8 | O1 | 125.6° | 120.0° |
| C8 | O1 | H8 | 109.5° | 117.0° |
| H2 | N1 | H3 | 109.5° | 120.0° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | C5 | H4 | 180.0° | 179.8° |
| C4 | N2 | C3 | N1 | 179.7° | 180.0° |
| C4 | N2 | C3 | C2 | 0.7° | 0.1° |
| N2 | C4 | C5 | C6 | 178.7° | 179.9° |
| N2 | C4 | C5 | C1 | 1.7° | 0.5° |
| C3 | N2 | C4 | C5 | 0.3° | 0.3° |
| N2 | C3 | N1 | C2 | 179.6° | 179.9° |
| N2 | C3 | C2 | C1 | 0.5° | 0.1° |
| N2 | C3 | C2 | CL1 | 177.2° | 180.0° |
| N2 | C3 | N1 | H2 | 0.0° | 179.9° |
| N2 | C3 | N1 | H3 | 120.0° | 0.0° |
| C3 | N2 | C4 | H4 | 179.7° | 179.9° |
| C4 | C5 | C6 | C1 | 176.9° | 179.5° |
| C4 | C5 | C6 | C7 | 116.6° | 90.0° |
| C4 | C5 | C1 | C2 | 1.9° | 0.5° |
| C4 | C5 | C1 | H1 | 178.1° | 179.8° |
| C4 | C5 | C6 | H5 | 122.0° | 150.0° |
| C4 | C5 | C6 | H6 | 4.7° | 30.1° |
| N1 | C3 | C2 | C1 | 179.9° | 180.0° |
| N1 | C3 | C2 | CL1 | 3.2° | 0.0° |
| C3 | N1 | H2 | H3 | 120.0° | 180.0° |
| C3 | C2 | C1 | C5 | 1.0° | 0.3° |
| C3 | C2 | C1 | CL1 | 177.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.0° | 180.0° |
| C2 | C3 | N1 | H2 | 179.6° | 0.0° |
| C2 | C3 | N1 | H3 | 59.6° | 180.0° |
| C5 | C6 | C7 | H5 | 121.3° | 120.0° |
| C5 | C6 | C7 | H6 | 121.3° | 120.0° |
| C6 | C5 | C1 | C2 | 179.1° | 180.0° |
| C5 | C6 | C7 | C9 | 167.1° | 175.0° |
| C5 | C6 | C7 | C8 | 66.2° | 64.9° |
| C6 | C5 | C1 | H1 | 0.9° | 0.2° |
| C6 | C5 | C4 | H4 | 1.3° | 0.1° |
| C5 | C6 | H5 | H6 | 115.7° | 120.0° |
| C5 | C6 | C7 | H7 | 50.0° | 55.0° |
| C1 | C5 | C6 | C7 | 66.5° | 90.5° |
| C5 | C1 | C2 | H1 | 180.0° | 179.7° |
| C5 | C1 | C2 | CL1 | 176.0° | 179.7° |
| C1 | C5 | C4 | H4 | 178.3° | 179.7° |
| C1 | C5 | C6 | H5 | 54.8° | 29.5° |
| C1 | C5 | C6 | H6 | 172.1° | 149.5° |
| C6 | C7 | C9 | C8 | 124.5° | 120.0° |
| C6 | C7 | C9 | H7 | 116.9° | 120.0° |
| C6 | C7 | C8 | H7 | 115.4° | 119.9° |
| C6 | C7 | C9 | SE1 | 167.4° | 175.0° |
| C6 | C7 | C8 | O2 | 70.3° | 0.1° |
| C6 | C7 | C8 | O1 | 102.1° | 180.0° |
| C7 | C6 | H5 | H6 | 115.7° | 120.0° |
| C6 | C7 | C9 | H9 | 46.7° | 65.0° |
| C6 | C7 | C9 | H10 | 71.8° | 54.9° |
| CL1 | C2 | C1 | H1 | 4.0° | 0.0° |
| C9 | C7 | C8 | H7 | 118.0° | 120.0° |
| C7 | C9 | SE1 | H9 | 120.7° | 120.0° |
| C7 | C9 | SE1 | H10 | 120.7° | 120.0° |
| C9 | C7 | C8 | O2 | 56.3° | 120.0° |
| C9 | C7 | C8 | O1 | 131.3° | 60.0° |
| C9 | C7 | C6 | H5 | 71.6° | 65.0° |
| C9 | C7 | C6 | H6 | 45.7° | 55.0° |
| C7 | C9 | H9 | H10 | 117.7° | 120.0° |
| C7 | C9 | SE1 | H11 | 180.0° | 180.0° |
| C8 | C7 | C9 | SE1 | 42.9° | 65.0° |
| C7 | C8 | O2 | O1 | 171.2° | 180.0° |
| C8 | C7 | C6 | H5 | 55.1° | 55.1° |
| C8 | C7 | C6 | H6 | 172.4° | 175.0° |
| C7 | C8 | O1 | H8 | 172.2° | 180.0° |
| C8 | C7 | C9 | H9 | 77.8° | 55.0° |
| C8 | C7 | C9 | H10 | 163.6° | 175.0° |
| SE1 | C9 | C7 | H7 | 75.6° | 55.0° |
| SE1 | C9 | H9 | H10 | 117.7° | 120.1° |
| O2 | C8 | C7 | H7 | 174.3° | 120.0° |
| O2 | C8 | O1 | H8 | 0.0° | 0.0° |
| O1 | C8 | C7 | H7 | 13.3° | 60.0° |
| H5 | C6 | C7 | H7 | 171.3° | 175.0° |
| H6 | C6 | C7 | H7 | 71.4° | 65.1° |
| H7 | C7 | C9 | H9 | 163.6° | 175.0° |
| H7 | C7 | C9 | H10 | 45.1° | 65.0° |
| H9 | C9 | SE1 | H11 | 59.3° | 60.0° |
| H10 | C9 | SE1 | H11 | 59.2° | 60.0° |
