A1BN2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.44Å | |
| C7 | N | sing | 1.46Å | 1.46Å | |
| N | C8 | sing | 1.35Å | 1.38Å | |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.4° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.6° | 120.0° |
| O | C1 | C6 | 115.9° | 120.1° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.4° | 119.9° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H6 | 119.8° | 119.9° |
| C4 | C3 | H5 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | H6 | 119.8° | 119.9° |
| C4 | C5 | H7 | 120.2° | 120.0° |
| C5 | C6 | C1 | 120.3° | 119.8° |
| C5 | C6 | N | 119.1° | 120.1° |
| C6 | C5 | H7 | 120.2° | 120.0° |
| C1 | C6 | N | 120.6° | 120.1° |
| C6 | N | C7 | 117.0° | 120.0° |
| C6 | N | C8 | 124.0° | 120.0° |
| C7 | N | C8 | 119.0° | 120.0° |
| N | C7 | H9 | 109.5° | 109.5° |
| N | C7 | H8 | 109.5° | 109.5° |
| N | C7 | H10 | 109.4° | 109.5° |
| N | C8 | O1 | 120.9° | 120.0° |
| N | C8 | N1 | 118.5° | 120.0° |
| O1 | C8 | N1 | 120.4° | 120.0° |
| C8 | N1 | C9 | 115.8° | 120.6° |
| C8 | N1 | C14 | 129.3° | 120.6° |
| N1 | C9 | C10 | 110.2° | 108.8° |
| C9 | N1 | C14 | 114.6° | 118.7° |
| N1 | C9 | H12 | 109.3° | 109.6° |
| N1 | C9 | H11 | 109.3° | 109.6° |
| C9 | C10 | C11 | 110.6° | 109.3° |
| C9 | C10 | H13 | 109.2° | 109.5° |
| C9 | C10 | H14 | 109.2° | 109.5° |
| C10 | C9 | H12 | 109.3° | 109.6° |
| C10 | C9 | H11 | 109.3° | 109.6° |
| C10 | C11 | C12 | 111.4° | 109.6° |
| C11 | C10 | H13 | 109.2° | 109.5° |
| C11 | C10 | H14 | 109.2° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C10 | C11 | H16 | 109.0° | 109.4° |
| C11 | C12 | C13 | 110.9° | 109.5° |
| C11 | C12 | C14 | 107.1° | 109.3° |
| C11 | C12 | H | 109.2° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| C12 | C11 | H16 | 109.0° | 109.5° |
| C12 | C13 | N2 | 116.1° | 120.0° |
| C12 | C13 | O2 | 121.0° | 120.0° |
| C13 | C12 | C14 | 111.0° | 109.5° |
| C13 | C12 | H | 109.4° | 109.5° |
| N2 | C13 | O2 | 122.9° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.0° |
| C13 | N2 | H17 | 120.0° | 120.0° |
| C12 | C14 | N1 | 111.0° | 108.8° |
| C14 | C12 | H | 109.3° | 109.5° |
| C12 | C14 | H19 | 109.1° | 109.6° |
| C12 | C14 | H20 | 109.1° | 109.6° |
| N1 | C14 | H19 | 109.1° | 109.6° |
| N1 | C14 | H20 | 109.1° | 109.6° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H8 | C7 | H10 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H18 | N2 | H17 | 120.0° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H12 | C9 | H11 | 109.5° | 109.7° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 7.6° | 0.0° |
| C | O | C1 | C6 | 176.4° | 179.7° |
| O | C | H2 | H1 | 120.0° | 119.9° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 175.9° | 179.8° |
| O | C1 | C2 | C3 | 173.3° | 180.0° |
| O | C1 | C6 | C5 | 173.5° | 179.8° |
| O | C1 | C6 | N | 9.2° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 59.9° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 6.7° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C6 | C5 | 2.8° | 0.0° |
| C2 | C1 | C6 | N | 174.5° | 180.0° |
| C1 | C2 | C3 | H5 | 179.3° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C3 | C2 | C1 | C6 | 2.6° | 0.3° |
| C2 | C3 | C4 | H6 | 178.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| C3 | C4 | C5 | H7 | 179.1° | 179.8° |
| C4 | C3 | C2 | H4 | 179.3° | 179.8° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | N | 176.3° | 179.9° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C5 | C6 | C1 | N | 177.3° | 179.9° |
| C5 | C6 | N | C7 | 69.3° | 105.1° |
| C5 | C6 | N | C8 | 112.9° | 75.0° |
| C6 | C5 | C4 | H6 | 179.0° | 180.0° |
| C1 | C6 | N | C7 | 108.0° | 74.9° |
| C1 | C6 | N | C8 | 69.8° | 105.1° |
| C1 | C6 | C5 | H7 | 179.0° | 180.0° |
| C6 | C1 | C2 | H4 | 177.4° | 180.0° |
| C6 | N | C7 | C8 | 177.9° | 179.9° |
| C6 | N | C8 | O1 | 13.7° | 158.5° |
| C6 | N | C8 | N1 | 162.3° | 21.5° |
| N | C6 | C5 | H7 | 3.7° | 0.1° |
| C6 | N | C7 | H9 | 180.0° | 95.1° |
| C6 | N | C7 | H8 | 60.0° | 144.9° |
| C6 | N | C7 | H10 | 60.0° | 24.9° |
| C7 | N | C8 | O1 | 164.1° | 21.5° |
| C7 | N | C8 | N1 | 19.9° | 158.5° |
| N | C7 | H9 | H8 | 120.0° | 120.0° |
| N | C7 | H9 | H10 | 120.0° | 120.1° |
| N | C7 | H8 | H10 | 119.9° | 120.0° |
| N | C8 | O1 | N1 | 175.9° | 180.0° |
| N | C8 | N1 | C9 | 137.3° | 25.9° |
| N | C8 | N1 | C14 | 50.3° | 153.7° |
| C8 | N | C7 | H9 | 2.1° | 84.8° |
| C8 | N | C7 | H8 | 118.0° | 35.1° |
| C8 | N | C7 | H10 | 122.1° | 155.1° |
| O1 | C8 | N1 | C9 | 38.7° | 154.1° |
| O1 | C8 | N1 | C14 | 133.7° | 26.3° |
| C8 | N1 | C9 | C14 | 173.6° | 179.7° |
| C8 | N1 | C9 | C10 | 117.8° | 126.1° |
| C8 | N1 | C14 | C12 | 113.9° | 126.1° |
| C8 | N1 | C9 | H12 | 122.1° | 114.1° |
| C8 | N1 | C9 | H11 | 2.3° | 6.3° |
| C8 | N1 | C14 | H19 | 125.9° | 6.3° |
| C8 | N1 | C14 | H20 | 6.3° | 114.1° |
| N1 | C9 | C10 | H12 | 120.1° | 119.8° |
| N1 | C9 | C10 | H11 | 120.1° | 119.8° |
| N1 | C9 | C10 | C11 | 53.6° | 54.6° |
| C9 | N1 | C14 | C12 | 58.6° | 53.6° |
| N1 | C9 | C10 | H13 | 173.8° | 65.3° |
| N1 | C9 | C10 | H14 | 66.6° | 174.6° |
| N1 | C9 | H12 | H11 | 119.7° | 120.3° |
| C9 | N1 | C14 | H19 | 61.6° | 173.4° |
| C9 | N1 | C14 | H20 | 178.9° | 66.2° |
| C9 | C10 | C11 | H13 | 120.1° | 119.9° |
| C9 | C10 | C11 | H14 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 57.0° | 61.4° |
| C10 | C9 | N1 | C14 | 55.8° | 53.6° |
| C9 | C10 | H13 | H14 | 119.5° | 120.1° |
| C9 | C10 | C11 | H15 | 63.2° | 58.7° |
| C9 | C10 | C11 | H16 | 177.4° | 178.6° |
| C10 | C9 | H12 | H11 | 119.6° | 120.4° |
| C10 | C11 | C12 | H15 | 120.3° | 120.1° |
| C10 | C11 | C12 | H16 | 120.3° | 119.9° |
| C10 | C11 | C12 | C13 | 178.7° | 178.7° |
| C10 | C11 | C12 | C14 | 57.5° | 61.4° |
| C11 | C10 | H13 | H14 | 119.5° | 120.1° |
| C10 | C11 | C12 | H | 60.7° | 58.6° |
| C10 | C11 | H15 | H16 | 119.1° | 119.9° |
| C11 | C10 | C9 | H12 | 66.5° | 65.2° |
| C11 | C10 | C9 | H11 | 173.7° | 174.4° |
| C11 | C12 | C13 | C14 | 118.9° | 119.8° |
| C11 | C12 | C13 | H | 120.4° | 120.1° |
| C11 | C12 | C13 | N2 | 129.9° | 179.9° |
| C11 | C12 | C13 | O2 | 48.8° | 0.1° |
| C11 | C12 | C14 | H | 118.1° | 120.0° |
| C11 | C12 | C14 | N1 | 57.0° | 54.6° |
| C12 | C11 | C10 | H13 | 177.2° | 58.5° |
| C12 | C11 | C10 | H14 | 63.1° | 178.6° |
| C12 | C11 | H15 | H16 | 119.1° | 120.0° |
| C11 | C12 | C14 | H19 | 63.2° | 174.4° |
| C11 | C12 | C14 | H20 | 177.2° | 65.1° |
| C12 | C13 | N2 | O2 | 178.8° | 180.0° |
| C13 | C12 | C14 | H | 120.8° | 120.1° |
| C13 | C12 | C14 | N1 | 178.2° | 174.6° |
| C12 | C13 | N2 | H18 | 178.8° | 180.0° |
| C12 | C13 | N2 | H17 | 1.2° | 0.1° |
| C13 | C12 | C11 | H15 | 58.4° | 61.3° |
| C13 | C12 | C11 | H16 | 61.0° | 58.7° |
| C13 | C12 | C14 | H19 | 58.0° | 65.6° |
| C13 | C12 | C14 | H20 | 61.6° | 54.8° |
| N2 | C13 | C12 | C14 | 111.2° | 60.1° |
| C13 | N2 | H18 | H17 | 180.0° | 179.9° |
| N2 | C13 | C12 | H | 9.5° | 60.0° |
| O2 | C13 | C12 | C14 | 70.0° | 119.9° |
| O2 | C13 | N2 | H18 | 0.0° | 0.0° |
| O2 | C13 | N2 | H17 | 180.0° | 180.0° |
| O2 | C13 | C12 | H | 169.3° | 120.0° |
| C12 | C14 | N1 | H19 | 120.2° | 119.8° |
| C12 | C14 | N1 | H20 | 120.2° | 119.8° |
| C14 | C12 | C11 | H15 | 62.8° | 58.7° |
| C14 | C12 | C11 | H16 | 177.8° | 178.6° |
| C12 | C14 | H19 | H20 | 119.4° | 120.4° |
| N1 | C14 | C12 | H | 61.1° | 65.3° |
| C14 | N1 | C9 | H12 | 64.4° | 66.2° |
| C14 | N1 | C9 | H11 | 175.9° | 173.4° |
| N1 | C14 | H19 | H20 | 119.3° | 120.3° |
| H6 | C4 | C5 | H7 | 1.0° | 0.0° |
| H6 | C4 | C3 | H5 | 1.1° | 0.2° |
| H9 | C7 | H8 | H10 | 120.0° | 119.9° |
| H13 | C10 | C11 | H15 | 56.9° | 178.6° |
| H13 | C10 | C11 | H16 | 62.5° | 61.5° |
| H13 | C10 | C9 | H12 | 53.6° | 174.9° |
| H13 | C10 | C9 | H11 | 66.1° | 54.5° |
| H14 | C10 | C11 | H15 | 176.6° | 61.3° |
| H14 | C10 | C11 | H16 | 57.2° | 58.7° |
| H14 | C10 | C9 | H12 | 173.3° | 54.8° |
| H14 | C10 | C9 | H11 | 53.6° | 65.6° |
| H | C12 | C11 | H15 | 179.0° | 178.7° |
| H | C12 | C11 | H16 | 59.6° | 61.4° |
| H | C12 | C14 | H19 | 178.7° | 54.5° |
| H | C12 | C14 | H20 | 59.1° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.7° | 0.2° |
