A1BN8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C4 | sing | 1.33Å | 1.35Å | |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | S | sing | 1.75Å | 1.73Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C6 | sing | 1.45Å | 1.45Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.1° | 120.0° |
| N | C | C1 | 115.8° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 120.9° | 120.0° |
| C | C1 | C2 | 112.1° | 109.6° |
| C | C1 | C14 | 111.9° | 109.6° |
| C | C1 | H | 108.1° | 109.7° |
| C1 | C2 | C3 | 109.3° | 108.4° |
| C2 | C1 | C14 | 108.8° | 108.6° |
| C1 | C2 | H4 | 109.5° | 109.7° |
| C1 | C2 | H3 | 109.5° | 109.7° |
| C2 | C1 | H | 107.9° | 109.6° |
| C2 | C3 | C4 | 115.6° | 109.9° |
| C2 | C3 | H6 | 107.9° | 109.4° |
| C2 | C3 | H5 | 107.9° | 109.3° |
| C3 | C2 | H4 | 109.5° | 109.7° |
| C3 | C2 | H3 | 109.5° | 109.7° |
| C3 | C4 | O1 | 120.1° | 118.2° |
| C3 | C4 | N1 | 117.6° | 123.5° |
| C4 | C3 | H6 | 107.9° | 109.4° |
| C4 | C3 | H5 | 107.9° | 109.4° |
| O1 | C4 | N1 | 122.3° | 118.2° |
| C4 | N1 | C5 | 119.3° | 117.9° |
| C4 | N1 | C14 | 126.8° | 124.1° |
| N1 | C5 | C6 | 114.9° | 109.5° |
| C5 | N1 | C14 | 113.7° | 118.0° |
| N1 | C5 | H7 | 108.1° | 109.4° |
| N1 | C5 | H8 | 108.1° | 109.4° |
| C5 | C6 | C7 | 122.3° | 122.6° |
| C5 | C6 | C13 | 125.7° | 122.6° |
| C6 | C5 | H7 | 108.1° | 109.5° |
| C6 | C5 | H8 | 108.1° | 109.5° |
| C6 | C7 | S | 113.6° | 111.4° |
| C7 | C6 | C13 | 112.0° | 114.9° |
| C6 | C7 | H9 | 123.2° | 124.2° |
| C7 | S | C8 | 91.4° | 92.2° |
| S | C7 | H9 | 123.2° | 124.3° |
| S | C8 | C9 | 127.0° | 130.6° |
| S | C8 | C13 | 111.5° | 109.7° |
| C8 | C9 | C10 | 119.3° | 120.2° |
| C9 | C8 | C13 | 121.5° | 119.8° |
| C8 | C9 | H10 | 120.3° | 119.9° |
| C9 | C10 | C11 | 120.5° | 120.2° |
| C9 | C10 | H11 | 119.8° | 119.9° |
| C10 | C9 | H10 | 120.4° | 119.9° |
| C10 | C11 | C12 | 120.5° | 120.6° |
| C11 | C10 | H11 | 119.8° | 119.9° |
| C10 | C11 | H12 | 119.8° | 119.7° |
| C11 | C12 | C13 | 121.2° | 120.5° |
| C11 | C12 | H13 | 119.4° | 119.7° |
| C12 | C11 | H12 | 119.8° | 119.7° |
| C12 | C13 | C6 | 131.5° | 129.4° |
| C12 | C13 | C8 | 117.0° | 118.8° |
| C13 | C12 | H13 | 119.4° | 119.8° |
| C6 | C13 | C8 | 111.5° | 111.8° |
| N1 | C14 | C1 | 111.0° | 110.4° |
| N1 | C14 | H15 | 109.1° | 109.3° |
| N1 | C14 | H14 | 109.1° | 109.3° |
| C1 | C14 | H15 | 109.1° | 109.1° |
| C1 | C14 | H14 | 109.1° | 109.5° |
| C14 | C1 | H | 107.9° | 109.8° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H4 | C2 | H3 | 109.5° | 109.6° |
| H15 | C14 | H14 | 109.5° | 109.3° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 175.1° | 179.9° |
| N | C | C1 | C2 | 64.7° | 60.0° |
| N | C | C1 | C14 | 57.8° | 179.0° |
| N | C | C1 | H | 176.5° | 60.4° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 119.9° | 120.0° |
| O | C | C1 | C14 | 117.6° | 0.9° |
| O | C | C1 | H | 1.1° | 119.7° |
| O | C | N | H1 | 0.0° | 179.9° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 124.3° | 119.7° |
| C | C1 | C2 | H | 118.9° | 120.4° |
| C | C1 | C2 | C3 | 173.7° | 172.7° |
| C | C1 | C14 | N1 | 175.7° | 170.7° |
| C | C1 | C14 | H | 118.8° | 120.5° |
| C | C1 | C2 | H4 | 53.7° | 67.6° |
| C | C1 | C2 | H3 | 66.4° | 52.9° |
| C | C1 | C14 | H15 | 64.1° | 69.2° |
| C | C1 | C14 | H14 | 55.4° | 50.4° |
| C1 | C | N | H1 | 175.3° | 0.0° |
| C1 | C | N | H2 | 4.7° | 179.9° |
| C1 | C2 | C3 | H4 | 120.0° | 119.7° |
| C1 | C2 | C3 | H3 | 120.0° | 119.8° |
| C1 | C2 | C3 | C4 | 44.4° | 48.9° |
| C2 | C1 | C14 | N1 | 51.3° | 51.0° |
| C2 | C1 | C14 | H | 116.9° | 119.8° |
| C1 | C2 | C3 | H6 | 76.5° | 169.0° |
| C1 | C2 | C3 | H5 | 165.3° | 71.2° |
| C1 | C2 | H4 | H3 | 120.1° | 120.5° |
| C2 | C1 | C14 | H15 | 171.5° | 171.1° |
| C2 | C1 | C14 | H14 | 69.0° | 69.3° |
| C2 | C3 | C4 | H6 | 120.9° | 120.1° |
| C2 | C3 | C4 | H5 | 120.9° | 120.0° |
| C2 | C3 | C4 | O1 | 163.0° | 162.4° |
| C2 | C3 | C4 | N1 | 15.8° | 17.6° |
| C3 | C2 | C1 | C14 | 62.1° | 67.6° |
| C2 | C3 | H6 | H5 | 117.2° | 119.7° |
| C3 | C2 | H4 | H3 | 120.1° | 120.5° |
| C3 | C2 | C1 | H | 54.8° | 52.3° |
| C3 | C4 | O1 | N1 | 178.8° | 179.9° |
| C3 | C4 | N1 | C5 | 179.0° | 177.8° |
| C3 | C4 | N1 | C14 | 5.4° | 2.5° |
| C4 | C3 | H6 | H5 | 117.2° | 119.9° |
| C4 | C3 | C2 | H4 | 164.3° | 70.8° |
| C4 | C3 | C2 | H3 | 75.6° | 168.7° |
| O1 | C4 | N1 | C5 | 2.2° | 2.2° |
| O1 | C4 | N1 | C14 | 173.4° | 177.6° |
| O1 | C4 | C3 | H6 | 76.1° | 42.4° |
| O1 | C4 | C3 | H5 | 42.2° | 77.5° |
| C4 | N1 | C5 | C14 | 176.1° | 179.8° |
| C4 | N1 | C5 | C6 | 91.3° | 90.0° |
| C4 | N1 | C14 | C1 | 24.0° | 19.4° |
| C4 | N1 | C5 | H7 | 29.5° | 150.0° |
| C4 | N1 | C5 | H8 | 147.9° | 30.0° |
| N1 | C4 | C3 | H6 | 105.1° | 137.7° |
| N1 | C4 | C3 | H5 | 136.7° | 102.4° |
| C4 | N1 | C14 | H15 | 144.2° | 139.4° |
| C4 | N1 | C14 | H14 | 96.2° | 101.1° |
| N1 | C5 | C6 | H7 | 120.8° | 120.0° |
| N1 | C5 | C6 | H8 | 120.8° | 120.0° |
| N1 | C5 | C6 | C7 | 10.1° | 100.0° |
| N1 | C5 | C6 | C13 | 170.7° | 79.7° |
| C5 | N1 | C14 | C1 | 160.3° | 160.8° |
| N1 | C5 | H7 | H8 | 117.5° | 119.9° |
| C5 | N1 | C14 | H15 | 40.0° | 40.8° |
| C5 | N1 | C14 | H14 | 79.5° | 78.7° |
| C5 | C6 | C7 | C13 | 179.3° | 179.8° |
| C5 | C6 | C7 | S | 179.0° | 180.0° |
| C5 | C6 | C13 | C12 | 3.0° | 0.1° |
| C5 | C6 | C13 | C8 | 177.9° | 180.0° |
| C6 | C5 | N1 | C14 | 92.6° | 89.8° |
| C6 | C5 | H7 | H8 | 117.6° | 120.1° |
| C5 | C6 | C7 | H9 | 1.0° | 0.1° |
| C6 | C7 | S | H9 | 180.0° | 180.0° |
| C6 | C7 | S | C8 | 0.6° | 0.2° |
| C7 | C6 | C13 | C12 | 177.8° | 179.9° |
| C7 | C6 | C13 | C8 | 1.4° | 0.2° |
| C7 | C6 | C5 | H7 | 130.9° | 140.0° |
| C7 | C6 | C5 | H8 | 110.7° | 20.0° |
| C7 | S | C8 | C9 | 179.3° | 179.9° |
| S | C7 | C6 | C13 | 0.3° | 0.2° |
| C7 | S | C8 | C13 | 1.4° | 0.0° |
| S | C8 | C9 | C13 | 179.3° | 179.9° |
| S | C8 | C9 | C10 | 178.3° | 179.9° |
| S | C8 | C13 | C12 | 177.5° | 180.0° |
| S | C8 | C13 | C6 | 1.8° | 0.1° |
| C8 | S | C7 | H9 | 179.4° | 179.8° |
| S | C8 | C9 | H10 | 1.7° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C9 | C8 | C13 | C12 | 1.9° | 0.1° |
| C9 | C8 | C13 | C6 | 178.8° | 180.0° |
| C8 | C9 | C10 | H11 | 179.5° | 179.9° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.0° | 0.1° |
| C10 | C9 | C8 | C13 | 1.0° | 0.1° |
| C9 | C10 | C11 | H12 | 179.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.5° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C6 | 179.5° | 179.9° |
| C11 | C12 | C13 | C8 | 1.4° | 0.0° |
| C12 | C11 | C10 | H11 | 179.0° | 180.0° |
| C12 | C13 | C6 | C8 | 179.1° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C6 | C5 | H7 | 49.9° | 40.2° |
| C13 | C6 | C5 | H8 | 68.5° | 160.3° |
| C13 | C6 | C7 | H9 | 179.7° | 179.7° |
| C6 | C13 | C12 | H13 | 0.5° | 0.1° |
| C8 | C13 | C12 | H13 | 178.6° | 180.0° |
| C13 | C8 | C9 | H10 | 179.0° | 180.0° |
| N1 | C14 | C1 | H15 | 120.2° | 120.1° |
| N1 | C14 | C1 | H14 | 120.3° | 120.4° |
| C14 | N1 | C5 | H7 | 146.6° | 30.3° |
| C14 | N1 | C5 | H8 | 28.2° | 150.2° |
| N1 | C14 | H15 | H14 | 119.3° | 119.5° |
| N1 | C14 | C1 | H | 65.6° | 68.8° |
| C14 | C1 | C2 | H4 | 178.0° | 52.1° |
| C14 | C1 | C2 | H3 | 57.9° | 172.6° |
| C1 | C14 | H15 | H14 | 119.3° | 119.7° |
| H11 | C10 | C11 | H12 | 1.0° | 0.1° |
| H11 | C10 | C9 | H10 | 0.5° | 0.1° |
| H6 | C3 | C2 | H4 | 43.5° | 49.3° |
| H6 | C3 | C2 | H3 | 163.5° | 71.2° |
| H5 | C3 | C2 | H4 | 74.8° | 169.1° |
| H5 | C3 | C2 | H3 | 45.3° | 48.6° |
| H4 | C2 | C1 | H | 65.2° | 172.0° |
| H3 | C2 | C1 | H | 174.8° | 67.5° |
| H15 | C14 | C1 | H | 54.7° | 51.3° |
| H14 | C14 | C1 | H | 174.2° | 170.9° |
| H13 | C12 | C11 | H12 | 0.0° | 0.1° |
