A1BN5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.43Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| O | C7 | doub | 1.22Å | 1.22Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| N2 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O1 | doub | 1.22Å | 1.24Å | |
| C13 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.6° | 120.0° |
| C | C1 | C6 | 122.7° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.1° |
| C2 | C1 | C6 | 117.7° | 119.9° |
| C1 | C2 | H3 | 119.3° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C3 | C2 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H5 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C5 | C4 | H5 | 119.9° | 120.0° |
| C4 | C5 | H6 | 120.2° | 120.0° |
| C5 | C6 | C1 | 120.8° | 119.8° |
| C5 | C6 | N | 119.0° | 120.1° |
| C6 | C5 | H6 | 120.2° | 120.0° |
| C1 | C6 | N | 120.2° | 120.1° |
| C6 | N | C7 | 128.4° | 119.9° |
| C6 | N | H7 | 115.8° | 120.0° |
| N | C7 | O | 122.8° | 120.1° |
| N | C7 | C8 | 116.6° | 120.0° |
| C7 | N | H7 | 115.8° | 120.1° |
| O | C7 | C8 | 120.6° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.5° |
| C7 | C8 | C13 | 122.4° | 120.5° |
| C8 | C9 | N1 | 123.8° | 120.9° |
| C9 | C8 | C13 | 117.8° | 119.1° |
| C8 | C9 | H8 | 118.1° | 119.6° |
| C9 | N1 | C10 | 117.4° | 122.0° |
| N1 | C9 | H8 | 118.1° | 119.5° |
| N1 | C10 | C11 | 123.8° | 120.9° |
| N1 | C10 | H9 | 118.1° | 119.6° |
| C10 | C11 | C12 | 119.3° | 120.5° |
| C10 | C11 | C13 | 117.7° | 119.0° |
| C11 | C10 | H9 | 118.1° | 119.6° |
| C11 | C12 | N2 | 118.4° | 120.0° |
| C11 | C12 | O1 | 118.7° | 120.0° |
| C12 | C11 | C13 | 123.0° | 120.5° |
| N2 | C12 | O1 | 122.9° | 120.0° |
| C12 | N2 | H11 | 120.0° | 120.0° |
| C12 | N2 | H10 | 120.0° | 119.9° |
| C11 | C13 | C8 | 119.6° | 118.1° |
| C11 | C13 | H12 | 120.2° | 120.9° |
| C8 | C13 | H12 | 120.2° | 121.0° |
| H11 | N2 | H10 | 120.0° | 120.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.9° | 179.8° |
| C | C1 | C2 | C3 | 179.6° | 180.0° |
| C | C1 | C6 | C5 | 178.9° | 179.7° |
| C | C1 | C6 | N | 3.5° | 0.2° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 0.4° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.4° |
| C2 | C1 | C6 | C5 | 1.2° | 0.1° |
| C2 | C1 | C6 | N | 176.4° | 180.0° |
| C2 | C1 | C | H1 | 89.9° | 90.0° |
| C2 | C1 | C | H2 | 150.1° | 150.0° |
| C2 | C1 | C | H | 30.1° | 30.0° |
| C1 | C2 | C3 | H4 | 179.4° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 1.1° | 0.4° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C2 | C3 | C4 | H5 | 178.9° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H6 | 179.5° | 179.8° |
| C4 | C3 | C2 | H3 | 179.4° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.1° |
| C4 | C5 | C6 | N | 176.9° | 180.0° |
| C5 | C4 | C3 | H4 | 178.9° | 180.0° |
| C5 | C6 | C1 | N | 177.6° | 179.9° |
| C5 | C6 | N | C7 | 105.7° | 24.9° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| C5 | C6 | N | H7 | 74.4° | 155.1° |
| C1 | C6 | N | C7 | 76.7° | 155.1° |
| C1 | C6 | C5 | H6 | 179.3° | 179.9° |
| C1 | C6 | N | H7 | 103.2° | 24.8° |
| C6 | C1 | C | H1 | 90.0° | 89.8° |
| C6 | C1 | C | H2 | 30.0° | 30.2° |
| C6 | C1 | C | H | 150.0° | 150.2° |
| C6 | C1 | C2 | H3 | 179.5° | 179.9° |
| C6 | N | C7 | H7 | 180.0° | 179.9° |
| C6 | N | C7 | O | 5.0° | 5.5° |
| C6 | N | C7 | C8 | 173.8° | 174.5° |
| N | C6 | C5 | H6 | 3.1° | 0.0° |
| N | C7 | O | C8 | 178.8° | 180.0° |
| N | C7 | C8 | C9 | 139.3° | 0.0° |
| N | C7 | C8 | C13 | 40.6° | 179.9° |
| O | C7 | C8 | C9 | 39.5° | 180.0° |
| O | C7 | C8 | C13 | 140.6° | 0.1° |
| O | C7 | N | H7 | 175.0° | 174.4° |
| C7 | C8 | C9 | C13 | 179.9° | 179.9° |
| C7 | C8 | C9 | N1 | 179.4° | 180.0° |
| C7 | C8 | C13 | C11 | 179.9° | 180.0° |
| C7 | C8 | C13 | H12 | 0.1° | 0.1° |
| C7 | C8 | C9 | H8 | 0.6° | 0.1° |
| C8 | C7 | N | H7 | 6.2° | 5.6° |
| C8 | C9 | N1 | H8 | 180.0° | 179.9° |
| C8 | C9 | N1 | C10 | 0.6° | 0.0° |
| C9 | C8 | C13 | C11 | 0.0° | 0.1° |
| C9 | C8 | C13 | H12 | 180.0° | 180.0° |
| C9 | N1 | C10 | C11 | 0.3° | 0.1° |
| N1 | C9 | C8 | C13 | 0.5° | 0.1° |
| C9 | N1 | C10 | H9 | 179.7° | 180.0° |
| N1 | C10 | C11 | H9 | 180.0° | 179.9° |
| N1 | C10 | C11 | C12 | 179.0° | 179.9° |
| N1 | C10 | C11 | C13 | 0.2° | 0.0° |
| C10 | N1 | C9 | H8 | 179.4° | 179.9° |
| C10 | C11 | C12 | C13 | 178.8° | 179.9° |
| C10 | C11 | C12 | N2 | 158.6° | 0.0° |
| C10 | C11 | C12 | O1 | 21.5° | 180.0° |
| C10 | C11 | C13 | C8 | 0.3° | 0.0° |
| C10 | C11 | C13 | H12 | 179.7° | 180.0° |
| C11 | C12 | N2 | O1 | 179.9° | 179.9° |
| C12 | C11 | C13 | C8 | 179.1° | 180.0° |
| C12 | C11 | C10 | H9 | 1.0° | 0.0° |
| C12 | C11 | C13 | H12 | 0.9° | 0.1° |
| C11 | C12 | N2 | H11 | 179.9° | 180.0° |
| C11 | C12 | N2 | H10 | 0.1° | 0.0° |
| N2 | C12 | C11 | C13 | 22.6° | 180.0° |
| C12 | N2 | H11 | H10 | 180.0° | 180.0° |
| O1 | C12 | C11 | C13 | 157.3° | 0.1° |
| O1 | C12 | N2 | H11 | 0.0° | 0.1° |
| O1 | C12 | N2 | H10 | 180.0° | 179.9° |
| C11 | C13 | C8 | H12 | 180.0° | 179.9° |
| C13 | C11 | C10 | H9 | 179.8° | 179.9° |
| C13 | C8 | C9 | H8 | 179.5° | 180.0° |
| H5 | C4 | C5 | H6 | 0.5° | 0.0° |
| H5 | C4 | C3 | H4 | 1.1° | 0.2° |
| H1 | C | H2 | H | 120.0° | 119.9° |
| H4 | C3 | C2 | H3 | 0.6° | 0.2° |
