A1BN6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | doub | 1.36Å | 1.39Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| O | C7 | doub | 1.21Å | 1.21Å | |
| N | C7 | sing | 1.35Å | 1.35Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.33Å | |
| O1 | C12 | doub | 1.21Å | 1.24Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N | sing | 1.47Å | 1.47Å | |
| C5 | C14 | sing | 1.41Å | 1.44Å | |
| C14 | O2 | doub | 1.22Å | 1.25Å | |
| N2 | C14 | sing | 1.35Å | 1.39Å | |
| C1 | N2 | sing | 1.36Å | 1.37Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 123.5° | 119.6° |
| C | C1 | N2 | 117.6° | 119.7° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.6° | 119.9° |
| C2 | C1 | N2 | 118.9° | 120.7° |
| C1 | C2 | H5 | 119.2° | 120.0° |
| C2 | C3 | C4 | 116.2° | 120.4° |
| C2 | C3 | C5 | 119.1° | 119.3° |
| C3 | C2 | H5 | 119.2° | 120.0° |
| C4 | C3 | C5 | 124.6° | 120.4° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C5 | C6 | 121.3° | 120.4° |
| C3 | C5 | C14 | 121.0° | 119.3° |
| C5 | C6 | C7 | 112.8° | 109.5° |
| C6 | C5 | C14 | 117.7° | 120.3° |
| C5 | C6 | H9 | 108.6° | 109.4° |
| C5 | C6 | H10 | 108.7° | 109.5° |
| C6 | C7 | O | 120.6° | 120.0° |
| C6 | C7 | N | 117.7° | 120.0° |
| C7 | C6 | H9 | 108.6° | 109.5° |
| C7 | C6 | H10 | 108.6° | 109.5° |
| O | C7 | N | 121.7° | 120.0° |
| C7 | N | C8 | 124.3° | 120.7° |
| C7 | N | C13 | 120.9° | 120.6° |
| N | C8 | C9 | 110.0° | 108.8° |
| C8 | N | C13 | 114.6° | 118.7° |
| N | C8 | H11 | 109.3° | 109.6° |
| N | C8 | H12 | 109.3° | 109.6° |
| C8 | C9 | C10 | 110.8° | 109.3° |
| C9 | C8 | H11 | 109.4° | 109.6° |
| C9 | C8 | H12 | 109.3° | 109.6° |
| C8 | C9 | H13 | 109.1° | 109.5° |
| C8 | C9 | H14 | 109.1° | 109.5° |
| C9 | C10 | C11 | 110.7° | 109.6° |
| C9 | C10 | H15 | 109.1° | 109.4° |
| C9 | C10 | H16 | 109.1° | 109.5° |
| C10 | C9 | H13 | 109.1° | 109.5° |
| C10 | C9 | H14 | 109.1° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C10 | C11 | C13 | 108.2° | 109.3° |
| C11 | C10 | H15 | 109.1° | 109.5° |
| C11 | C10 | H16 | 109.2° | 109.5° |
| C10 | C11 | H | 107.1° | 109.5° |
| C11 | C12 | N1 | 115.8° | 120.0° |
| C11 | C12 | O1 | 121.0° | 120.0° |
| C12 | C11 | C13 | 114.0° | 109.5° |
| C12 | C11 | H | 107.3° | 109.5° |
| N1 | C12 | O1 | 123.2° | 120.0° |
| C12 | N1 | H18 | 120.0° | 120.0° |
| C12 | N1 | H17 | 120.0° | 120.1° |
| C11 | C13 | N | 109.0° | 108.8° |
| C11 | C13 | H19 | 109.6° | 109.6° |
| C11 | C13 | H20 | 109.6° | 109.7° |
| C13 | C11 | H | 107.2° | 109.5° |
| N | C13 | H19 | 109.6° | 109.6° |
| N | C13 | H20 | 109.6° | 109.6° |
| C5 | C14 | O2 | 124.3° | 120.0° |
| C5 | C14 | N2 | 115.0° | 120.0° |
| O2 | C14 | N2 | 120.7° | 120.0° |
| C14 | N2 | C1 | 124.4° | 120.8° |
| C14 | N2 | H1 | 117.8° | 119.6° |
| C1 | N2 | H1 | 117.8° | 119.6° |
| H18 | N1 | H17 | 120.0° | 120.0° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.6° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.6° |
| H4 | C | H3 | 109.5° | 109.5° |
| H4 | C | H2 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N2 | 177.8° | 179.8° |
| C | C1 | C2 | C3 | 178.0° | 180.0° |
| C | C1 | N2 | C14 | 177.9° | 179.8° |
| C | C1 | N2 | H1 | 2.1° | 0.2° |
| C1 | C | H4 | H3 | 120.0° | 120.0° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 1.9° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 176.4° | 180.0° |
| C1 | C2 | C3 | C5 | 0.5° | 0.5° |
| C2 | C1 | N2 | C14 | 0.1° | 0.0° |
| C2 | C1 | N2 | H1 | 179.9° | 180.0° |
| C2 | C1 | C | H4 | 180.0° | 90.0° |
| C2 | C1 | C | H3 | 60.0° | 150.0° |
| C2 | C1 | C | H2 | 60.0° | 30.0° |
| C2 | C3 | C4 | C5 | 176.7° | 179.5° |
| C2 | C3 | C5 | C6 | 178.6° | 179.8° |
| C2 | C3 | C5 | C14 | 0.5° | 0.5° |
| C3 | C2 | C1 | N2 | 0.2° | 0.3° |
| C2 | C3 | C4 | H7 | 180.0° | 89.4° |
| C2 | C3 | C4 | H6 | 60.0° | 30.6° |
| C2 | C3 | C4 | H8 | 60.0° | 150.6° |
| C4 | C3 | C5 | C6 | 1.9° | 0.3° |
| C4 | C3 | C5 | C14 | 176.1° | 180.0° |
| C3 | C4 | H7 | H6 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C4 | C3 | C2 | H5 | 3.6° | 0.2° |
| C3 | C5 | C6 | C14 | 178.1° | 179.7° |
| C3 | C5 | C6 | C7 | 77.5° | 94.7° |
| C3 | C5 | C14 | O2 | 179.0° | 179.7° |
| C3 | C5 | C14 | N2 | 0.2° | 0.3° |
| C5 | C3 | C4 | H7 | 3.3° | 90.0° |
| C5 | C3 | C4 | H6 | 123.3° | 150.0° |
| C5 | C3 | C4 | H8 | 116.8° | 30.0° |
| C3 | C5 | C6 | H9 | 43.0° | 145.2° |
| C3 | C5 | C6 | H10 | 162.0° | 25.3° |
| C5 | C3 | C2 | H5 | 179.5° | 179.7° |
| C5 | C6 | C7 | H9 | 120.5° | 120.0° |
| C5 | C6 | C7 | H10 | 120.5° | 120.0° |
| C5 | C6 | C7 | O | 23.4° | 0.0° |
| C5 | C6 | C7 | N | 157.4° | 180.0° |
| C6 | C5 | C14 | O2 | 0.9° | 0.0° |
| C6 | C5 | C14 | N2 | 178.4° | 180.0° |
| C5 | C6 | H9 | H10 | 118.5° | 120.0° |
| C6 | C7 | O | N | 179.2° | 180.0° |
| C6 | C7 | N | C8 | 6.1° | 0.0° |
| C6 | C7 | N | C13 | 168.5° | 180.0° |
| C7 | C6 | C5 | C14 | 104.4° | 85.0° |
| C7 | C6 | H9 | H10 | 118.5° | 120.0° |
| O | C7 | N | C8 | 174.7° | 180.0° |
| O | C7 | N | C13 | 10.7° | 0.0° |
| O | C7 | C6 | H9 | 143.9° | 120.0° |
| O | C7 | C6 | H10 | 97.1° | 120.0° |
| C7 | N | C8 | C13 | 174.9° | 179.9° |
| C7 | N | C8 | C9 | 117.9° | 126.3° |
| C7 | N | C13 | C11 | 114.4° | 126.3° |
| N | C7 | C6 | H9 | 36.9° | 60.0° |
| N | C7 | C6 | H10 | 82.1° | 60.0° |
| C7 | N | C8 | H11 | 122.0° | 113.9° |
| C7 | N | C8 | H12 | 2.2° | 6.5° |
| C7 | N | C13 | H19 | 125.7° | 6.5° |
| C7 | N | C13 | H20 | 5.6° | 113.7° |
| N | C8 | C9 | H11 | 120.1° | 119.8° |
| N | C8 | C9 | H12 | 120.1° | 119.8° |
| N | C8 | C9 | C10 | 52.7° | 54.7° |
| C8 | N | C13 | C11 | 60.8° | 53.6° |
| N | C8 | H11 | H12 | 119.7° | 120.4° |
| C8 | N | C13 | H19 | 59.2° | 173.4° |
| C8 | N | C13 | H20 | 179.3° | 66.3° |
| N | C8 | C9 | H13 | 172.9° | 174.6° |
| N | C8 | C9 | H14 | 67.5° | 65.3° |
| C8 | C9 | C10 | H13 | 120.2° | 119.9° |
| C8 | C9 | C10 | H14 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 55.3° | 61.4° |
| C9 | C8 | N | C13 | 57.0° | 53.6° |
| C9 | C8 | H11 | H12 | 119.7° | 120.3° |
| C8 | C9 | C10 | H15 | 64.9° | 178.6° |
| C8 | C9 | C10 | H16 | 175.5° | 58.7° |
| C8 | C9 | H13 | H14 | 119.4° | 120.0° |
| C9 | C10 | C11 | H15 | 120.2° | 120.0° |
| C9 | C10 | C11 | H16 | 120.2° | 120.1° |
| C9 | C10 | C11 | C12 | 175.1° | 178.6° |
| C9 | C10 | C11 | C13 | 58.0° | 61.4° |
| C10 | C9 | C8 | H11 | 67.4° | 65.1° |
| C10 | C9 | C8 | H12 | 172.8° | 174.5° |
| C9 | C10 | H15 | H16 | 119.4° | 119.9° |
| C9 | C10 | C11 | H | 57.2° | 58.5° |
| C10 | C9 | H13 | H14 | 119.3° | 120.2° |
| C10 | C11 | C12 | C13 | 123.8° | 119.8° |
| C10 | C11 | C12 | H | 117.7° | 120.1° |
| C10 | C11 | C12 | N1 | 108.4° | 180.0° |
| C10 | C11 | C12 | O1 | 73.6° | 0.0° |
| C10 | C11 | C13 | H | 115.2° | 119.9° |
| C10 | C11 | C13 | N | 59.1° | 54.6° |
| C11 | C10 | H15 | H16 | 119.4° | 120.0° |
| C10 | C11 | C13 | H19 | 60.8° | 174.4° |
| C10 | C11 | C13 | H20 | 179.0° | 65.2° |
| C11 | C10 | C9 | H13 | 175.5° | 178.7° |
| C11 | C10 | C9 | H14 | 64.9° | 58.5° |
| C11 | C12 | N1 | O1 | 178.0° | 179.9° |
| C12 | C11 | C13 | H | 118.6° | 120.1° |
| C12 | C11 | C13 | N | 174.7° | 174.6° |
| C11 | C12 | N1 | H18 | 177.9° | 0.1° |
| C11 | C12 | N1 | H17 | 2.0° | 179.7° |
| C12 | C11 | C10 | H15 | 64.8° | 58.7° |
| C12 | C11 | C10 | H16 | 54.9° | 61.3° |
| C12 | C11 | C13 | H19 | 65.4° | 65.6° |
| C12 | C11 | C13 | H20 | 54.8° | 54.7° |
| N1 | C12 | C11 | C13 | 127.8° | 60.1° |
| C12 | N1 | H18 | H17 | 180.0° | 179.8° |
| N1 | C12 | C11 | H | 9.3° | 59.9° |
| O1 | C12 | C11 | C13 | 50.2° | 119.8° |
| O1 | C12 | N1 | H18 | 0.0° | 180.0° |
| O1 | C12 | N1 | H17 | 180.0° | 0.2° |
| O1 | C12 | C11 | H | 168.7° | 120.1° |
| C11 | C13 | N | H19 | 119.9° | 119.8° |
| C11 | C13 | N | H20 | 119.9° | 120.0° |
| C13 | C11 | C10 | H15 | 62.2° | 178.7° |
| C13 | C11 | C10 | H16 | 178.2° | 58.7° |
| C11 | C13 | H19 | H20 | 120.2° | 120.4° |
| C13 | N | C8 | H11 | 63.1° | 66.2° |
| C13 | N | C8 | H12 | 177.1° | 173.4° |
| N | C13 | H19 | H20 | 120.2° | 120.2° |
| N | C13 | C11 | H | 56.1° | 65.3° |
| C5 | C14 | O2 | N2 | 179.2° | 180.0° |
| C5 | C14 | N2 | C1 | 0.1° | 0.0° |
| C14 | C5 | C6 | H9 | 135.1° | 35.1° |
| C14 | C5 | C6 | H10 | 16.1° | 155.0° |
| C5 | C14 | N2 | H1 | 179.9° | 180.0° |
| O2 | C14 | N2 | C1 | 179.4° | 180.0° |
| O2 | C14 | N2 | H1 | 0.6° | 0.0° |
| C14 | N2 | C1 | H1 | 180.0° | 180.0° |
| N2 | C1 | C | H4 | 2.1° | 89.7° |
| N2 | C1 | C | H3 | 122.2° | 30.2° |
| N2 | C1 | C | H2 | 117.9° | 150.3° |
| N2 | C1 | C2 | H5 | 179.8° | 180.0° |
| H7 | C4 | H6 | H8 | 120.0° | 120.0° |
| H11 | C8 | C9 | H13 | 52.8° | 54.9° |
| H11 | C8 | C9 | H14 | 172.4° | 174.9° |
| H12 | C8 | C9 | H13 | 67.0° | 65.5° |
| H12 | C8 | C9 | H14 | 52.6° | 54.6° |
| H15 | C10 | C11 | H | 177.4° | 61.4° |
| H15 | C10 | C9 | H13 | 55.3° | 58.7° |
| H15 | C10 | C9 | H14 | 174.9° | 61.5° |
| H16 | C10 | C11 | H | 62.9° | 178.6° |
| H16 | C10 | C9 | H13 | 64.3° | 61.3° |
| H16 | C10 | C9 | H14 | 55.3° | 178.6° |
| H19 | C13 | C11 | H | 176.0° | 54.5° |
| H20 | C13 | C11 | H | 63.8° | 174.8° |
| H4 | C | H3 | H2 | 120.0° | 120.0° |
