A1B6N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.21Å | |
| O1 | C1 | sing | 1.35Å | 1.20Å | |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.40Å | Aromatic |
| C3 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.46Å | |
| C5 | C4 | doub | 1.34Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| O3 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C17 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C17 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O5 | C16 | sing | 1.43Å | 1.42Å | |
| O5 | C15 | sing | 1.36Å | 1.37Å | |
| C9 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| O4 | C11 | sing | 1.43Å | 1.42Å | |
| O4 | C10 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 120.8° | 120.0° |
| O2 | C1 | C2 | 118.3° | 120.0° |
| O1 | C1 | C2 | 120.9° | 120.0° |
| C1 | O1 | H11 | 109.5° | 117.0° |
| C1 | C2 | C3 | 124.7° | 127.4° |
| C1 | C2 | C5 | 128.7° | 127.3° |
| C3 | C2 | C5 | 106.5° | 105.3° |
| C2 | C3 | O3 | 109.9° | 108.4° |
| C2 | C3 | H1 | 125.0° | 125.7° |
| C2 | C5 | C6 | 133.2° | 128.6° |
| C2 | C5 | C4 | 107.3° | 106.5° |
| C3 | O3 | C4 | 106.0° | 111.0° |
| O3 | C3 | H1 | 125.0° | 125.8° |
| C6 | C5 | C4 | 119.5° | 125.0° |
| C5 | C6 | C7 | 118.6° | 108.4° |
| C5 | C6 | H2 | 107.1° | 109.7° |
| C5 | C6 | H3 | 107.1° | 109.7° |
| C5 | C4 | O3 | 110.2° | 108.8° |
| C5 | C4 | C17 | 125.9° | 123.6° |
| C6 | C7 | C8 | 111.0° | 109.4° |
| C7 | C6 | H2 | 107.1° | 109.7° |
| C7 | C6 | H3 | 107.1° | 109.7° |
| C6 | C7 | H4 | 109.1° | 109.5° |
| C6 | C7 | H5 | 109.1° | 109.5° |
| O3 | C4 | C17 | 123.9° | 127.6° |
| C4 | C17 | C8 | 110.2° | 108.5° |
| C4 | C17 | H17 | 109.3° | 109.6° |
| C4 | C17 | H18 | 109.3° | 109.7° |
| C7 | C8 | C17 | 112.5° | 109.6° |
| C7 | C8 | C9 | 109.2° | 109.4° |
| C8 | C7 | H4 | 109.1° | 109.5° |
| C8 | C7 | H5 | 109.1° | 109.5° |
| C7 | C8 | H6 | 106.8° | 109.4° |
| C17 | C8 | C9 | 114.7° | 109.5° |
| C17 | C8 | H6 | 106.4° | 109.4° |
| C8 | C17 | H17 | 109.3° | 109.6° |
| C8 | C17 | H18 | 109.3° | 109.6° |
| C8 | C9 | C15 | 123.3° | 120.1° |
| C8 | C9 | C10 | 117.9° | 120.0° |
| C9 | C8 | H6 | 106.7° | 109.5° |
| C16 | O5 | C15 | 117.8° | 117.0° |
| O5 | C16 | H14 | 109.5° | 109.5° |
| O5 | C16 | H15 | 109.5° | 109.5° |
| O5 | C16 | H16 | 109.4° | 109.5° |
| O5 | C15 | C9 | 116.5° | 120.0° |
| O5 | C15 | C14 | 123.3° | 120.0° |
| C15 | C9 | C10 | 118.7° | 119.9° |
| C9 | C15 | C14 | 120.1° | 119.9° |
| C9 | C10 | O4 | 115.2° | 120.0° |
| C9 | C10 | C12 | 120.6° | 119.9° |
| C11 | O4 | C10 | 117.8° | 117.0° |
| O4 | C11 | H7 | 109.5° | 109.5° |
| O4 | C11 | H8 | 109.5° | 109.5° |
| O4 | C11 | H9 | 109.5° | 109.5° |
| O4 | C10 | C12 | 124.1° | 120.1° |
| C15 | C14 | C13 | 119.7° | 120.1° |
| C15 | C14 | H13 | 120.2° | 120.0° |
| C10 | C12 | C13 | 119.4° | 120.1° |
| C10 | C12 | H10 | 120.3° | 119.9° |
| C14 | C13 | C12 | 121.4° | 120.1° |
| C14 | C13 | H12 | 119.3° | 120.0° |
| C13 | C14 | H13 | 120.1° | 120.0° |
| C13 | C12 | H10 | 120.3° | 120.0° |
| C12 | C13 | H12 | 119.3° | 119.9° |
| H2 | C6 | H3 | 109.4° | 109.6° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.4° | 179.8° |
| O2 | C1 | C2 | C3 | 20.8° | 180.0° |
| O2 | C1 | C2 | C5 | 158.5° | 0.1° |
| O2 | C1 | O1 | H11 | 0.0° | 0.2° |
| O1 | C1 | C2 | C3 | 158.6° | 0.1° |
| O1 | C1 | C2 | C5 | 22.1° | 179.7° |
| C1 | C2 | C3 | C5 | 179.5° | 179.9° |
| C1 | C2 | C3 | O3 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 2.0° | 0.4° |
| C1 | C2 | C5 | C4 | 179.8° | 179.7° |
| C1 | C2 | C3 | H1 | 0.0° | 0.4° |
| C2 | C1 | O1 | H11 | 179.4° | 179.9° |
| C2 | C3 | O3 | H1 | 180.0° | 179.7° |
| C3 | C2 | C5 | C6 | 178.6° | 179.8° |
| C3 | C2 | C5 | C4 | 0.7° | 0.2° |
| C2 | C3 | O3 | C4 | 0.1° | 0.2° |
| C5 | C2 | C3 | O3 | 0.5° | 0.0° |
| C2 | C5 | C6 | C4 | 177.6° | 179.9° |
| C2 | C5 | C6 | C7 | 173.0° | 163.9° |
| C2 | C5 | C4 | O3 | 0.7° | 0.3° |
| C2 | C5 | C4 | C17 | 179.9° | 179.9° |
| C5 | C2 | C3 | H1 | 179.5° | 179.7° |
| C2 | C5 | C6 | H2 | 51.7° | 44.1° |
| C2 | C5 | C6 | H3 | 65.6° | 76.4° |
| C3 | O3 | C4 | C5 | 0.4° | 0.3° |
| C3 | O3 | C4 | C17 | 179.6° | 179.9° |
| C5 | C6 | C7 | H2 | 121.3° | 119.7° |
| C5 | C6 | C7 | H3 | 121.3° | 119.8° |
| C6 | C5 | C4 | O3 | 178.9° | 179.6° |
| C6 | C5 | C4 | C17 | 1.9° | 0.1° |
| C5 | C6 | C7 | C8 | 35.4° | 49.3° |
| C5 | C6 | H2 | H3 | 115.9° | 120.5° |
| C5 | C6 | C7 | H4 | 84.9° | 70.7° |
| C5 | C6 | C7 | H5 | 155.6° | 169.2° |
| C4 | C5 | C6 | C7 | 9.3° | 16.2° |
| C5 | C4 | O3 | C17 | 179.3° | 179.5° |
| C5 | C4 | C17 | C8 | 20.3° | 16.9° |
| C4 | C5 | C6 | H2 | 130.6° | 136.0° |
| C4 | C5 | C6 | H3 | 112.0° | 103.5° |
| C5 | C4 | C17 | H17 | 140.4° | 136.6° |
| C5 | C4 | C17 | H18 | 99.8° | 102.8° |
| C6 | C7 | C8 | H4 | 120.2° | 120.0° |
| C6 | C7 | C8 | H5 | 120.2° | 120.0° |
| C6 | C7 | C8 | C17 | 53.8° | 69.8° |
| C6 | C7 | C8 | C9 | 177.7° | 170.1° |
| C7 | C6 | H2 | H3 | 115.8° | 120.5° |
| C6 | C7 | H4 | H5 | 119.3° | 120.0° |
| C6 | C7 | C8 | H6 | 62.7° | 50.2° |
| O3 | C4 | C17 | C8 | 160.5° | 162.5° |
| C4 | O3 | C3 | H1 | 179.9° | 179.9° |
| O3 | C4 | C17 | H17 | 40.4° | 42.9° |
| O3 | C4 | C17 | H18 | 79.4° | 77.8° |
| C4 | C17 | C8 | C7 | 46.0° | 50.2° |
| C4 | C17 | C8 | H17 | 120.1° | 119.7° |
| C4 | C17 | C8 | H18 | 120.1° | 119.7° |
| C4 | C17 | C8 | C9 | 171.5° | 170.2° |
| C4 | C17 | C8 | H6 | 70.8° | 69.8° |
| C4 | C17 | H17 | H18 | 119.7° | 120.5° |
| C7 | C8 | C17 | C9 | 125.6° | 120.0° |
| C7 | C8 | C17 | H6 | 116.7° | 120.0° |
| C7 | C8 | C9 | H6 | 115.1° | 119.9° |
| C7 | C8 | C9 | C15 | 71.5° | 120.0° |
| C7 | C8 | C9 | C10 | 104.3° | 59.8° |
| C8 | C7 | C6 | H2 | 156.7° | 169.0° |
| C8 | C7 | C6 | H3 | 86.0° | 70.5° |
| C8 | C7 | H4 | H5 | 119.3° | 120.1° |
| C7 | C8 | C17 | H17 | 166.1° | 169.9° |
| C7 | C8 | C17 | H18 | 74.2° | 69.5° |
| C17 | C8 | C9 | H6 | 117.6° | 120.0° |
| C17 | C8 | C9 | C15 | 55.8° | 119.9° |
| C17 | C8 | C9 | C10 | 128.4° | 60.4° |
| C17 | C8 | C7 | H4 | 66.4° | 50.1° |
| C17 | C8 | C7 | H5 | 174.1° | 170.2° |
| C8 | C17 | H17 | H18 | 119.7° | 120.5° |
| C8 | C9 | C15 | O5 | 2.8° | 0.0° |
| C8 | C9 | C15 | C10 | 175.8° | 179.8° |
| C8 | C9 | C10 | O4 | 2.8° | 0.0° |
| C8 | C9 | C15 | C14 | 178.3° | 180.0° |
| C8 | C9 | C10 | C12 | 178.4° | 180.0° |
| C9 | C8 | C7 | H4 | 62.1° | 69.9° |
| C9 | C8 | C7 | H5 | 57.4° | 50.1° |
| C9 | C8 | C17 | H17 | 68.4° | 70.1° |
| C9 | C8 | C17 | H18 | 51.4° | 50.5° |
| C16 | O5 | C15 | C9 | 170.2° | 180.0° |
| C16 | O5 | C15 | C14 | 10.9° | 0.0° |
| O5 | C16 | H14 | H15 | 120.0° | 120.0° |
| O5 | C16 | H14 | H16 | 120.0° | 120.0° |
| O5 | C16 | H15 | H16 | 120.0° | 120.0° |
| O5 | C15 | C9 | C14 | 178.9° | 180.0° |
| O5 | C15 | C9 | C10 | 178.6° | 179.7° |
| O5 | C15 | C14 | C13 | 179.8° | 180.0° |
| O5 | C15 | C14 | H13 | 0.2° | 0.2° |
| C15 | O5 | C16 | H14 | 180.0° | 60.0° |
| C15 | O5 | C16 | H15 | 60.0° | 60.0° |
| C15 | O5 | C16 | H16 | 60.0° | 180.0° |
| C15 | C9 | C10 | O4 | 178.8° | 179.8° |
| C15 | C9 | C10 | C12 | 2.5° | 0.2° |
| C9 | C15 | C14 | C13 | 1.3° | 0.0° |
| C15 | C9 | C8 | H6 | 173.4° | 0.1° |
| C9 | C15 | C14 | H13 | 178.7° | 179.8° |
| C9 | C10 | O4 | C11 | 148.0° | 180.0° |
| C9 | C10 | O4 | C12 | 178.7° | 180.0° |
| C10 | C9 | C15 | C14 | 2.5° | 0.2° |
| C9 | C10 | C12 | C13 | 1.2° | 0.0° |
| C10 | C9 | C8 | H6 | 10.8° | 179.7° |
| C9 | C10 | C12 | H10 | 178.7° | 179.8° |
| C11 | O4 | C10 | C12 | 33.3° | 0.0° |
| O4 | C11 | H7 | H8 | 120.0° | 120.0° |
| O4 | C11 | H7 | H9 | 120.0° | 120.1° |
| O4 | C11 | H8 | H9 | 120.0° | 120.0° |
| O4 | C10 | C12 | C13 | 179.9° | 180.0° |
| C10 | O4 | C11 | H7 | 180.0° | 60.1° |
| C10 | O4 | C11 | H8 | 60.0° | 180.0° |
| C10 | O4 | C11 | H9 | 60.0° | 60.0° |
| O4 | C10 | C12 | H10 | 0.1° | 0.2° |
| C15 | C14 | C13 | H13 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.2° |
| C15 | C14 | C13 | H12 | 179.9° | 179.7° |
| C10 | C12 | C13 | C14 | 0.0° | 0.2° |
| C10 | C12 | C13 | H10 | 180.0° | 179.8° |
| C10 | C12 | C13 | H12 | 180.0° | 179.7° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 179.9° | 180.0° |
| H2 | C6 | C7 | H4 | 36.4° | 49.0° |
| H2 | C6 | C7 | H5 | 83.1° | 71.0° |
| H3 | C6 | C7 | H4 | 153.8° | 169.5° |
| H3 | C6 | C7 | H5 | 34.3° | 49.5° |
| H4 | C7 | C8 | H6 | 177.1° | 170.1° |
| H5 | C7 | C8 | H6 | 57.6° | 69.8° |
| H6 | C8 | C17 | H17 | 49.3° | 49.9° |
| H6 | C8 | C17 | H18 | 169.1° | 170.5° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H10 | C12 | C13 | H12 | 0.0° | 0.0° |
| H12 | C13 | C14 | H13 | 0.1° | 0.1° |
| H14 | C16 | H15 | H16 | 120.0° | 119.9° |
