A1BN9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N2 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C15 | sing | 1.47Å | 1.41Å | Aromatic |
| N3 | C15 | doub | 1.32Å | 1.38Å | Aromatic |
| N | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 124.4° | 125.0° |
| C | N | N3 | 120.2° | 125.1° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C1 | C2 | 105.6° | 107.9° |
| C1 | N | N3 | 115.3° | 109.9° |
| N | C1 | H4 | 127.2° | 126.0° |
| C1 | C2 | C3 | 134.9° | 134.8° |
| C1 | C2 | C15 | 104.6° | 106.4° |
| C2 | C1 | H4 | 127.2° | 126.1° |
| C2 | C3 | C4 | 121.3° | 120.2° |
| C2 | C3 | C12 | 118.3° | 119.6° |
| C3 | C2 | C15 | 120.4° | 118.7° |
| C3 | C4 | C5 | 112.2° | 109.5° |
| C4 | C3 | C12 | 120.3° | 120.2° |
| C3 | C4 | H5 | 108.8° | 109.5° |
| C3 | C4 | H6 | 108.8° | 109.5° |
| C4 | C5 | O | 121.0° | 120.0° |
| C4 | C5 | N1 | 116.9° | 120.0° |
| C5 | C4 | H5 | 108.8° | 109.4° |
| C5 | C4 | H6 | 108.8° | 109.5° |
| O | C5 | N1 | 122.0° | 120.0° |
| C5 | N1 | C6 | 123.3° | 120.6° |
| C5 | N1 | C11 | 120.4° | 120.6° |
| N1 | C6 | C7 | 111.7° | 108.8° |
| C6 | N1 | C11 | 116.0° | 118.7° |
| N1 | C6 | H8 | 108.9° | 109.6° |
| N1 | C6 | H7 | 108.9° | 109.6° |
| C6 | C7 | C8 | 110.1° | 109.3° |
| C7 | C6 | H8 | 108.9° | 109.6° |
| C7 | C6 | H7 | 108.9° | 109.6° |
| C6 | C7 | H9 | 109.3° | 109.5° |
| C6 | C7 | H10 | 109.3° | 109.5° |
| C7 | C8 | C9 | 110.8° | 109.5° |
| C8 | C7 | H9 | 109.3° | 109.5° |
| C8 | C7 | H10 | 109.3° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C7 | C8 | H12 | 109.1° | 109.5° |
| C8 | C9 | C10 | 111.1° | 109.5° |
| C8 | C9 | C11 | 109.3° | 109.3° |
| C9 | C8 | H11 | 109.2° | 109.4° |
| C9 | C8 | H12 | 109.1° | 109.4° |
| C8 | C9 | H | 108.4° | 109.5° |
| C9 | C10 | N2 | 115.8° | 120.0° |
| C9 | C10 | O1 | 121.1° | 120.0° |
| C10 | C9 | C11 | 111.0° | 109.5° |
| C10 | C9 | H | 108.6° | 109.5° |
| N2 | C10 | O1 | 123.1° | 120.0° |
| C10 | N2 | H14 | 120.0° | 120.0° |
| C10 | N2 | H13 | 120.0° | 120.0° |
| C9 | C11 | N1 | 111.7° | 108.7° |
| C11 | C9 | H | 108.4° | 109.6° |
| C9 | C11 | H15 | 108.9° | 109.6° |
| C9 | C11 | H16 | 108.9° | 109.6° |
| N1 | C11 | H15 | 108.9° | 109.6° |
| N1 | C11 | H16 | 108.9° | 109.6° |
| C3 | C12 | C13 | 121.4° | 121.7° |
| C3 | C12 | H17 | 119.3° | 119.2° |
| C12 | C13 | C14 | 120.5° | 121.8° |
| C12 | C13 | H18 | 119.8° | 119.1° |
| C13 | C12 | H17 | 119.3° | 119.1° |
| C13 | C14 | C15 | 120.0° | 119.6° |
| C14 | C13 | H18 | 119.7° | 119.1° |
| C13 | C14 | H19 | 120.0° | 120.2° |
| C14 | C15 | C2 | 119.4° | 118.6° |
| C14 | C15 | N3 | 128.8° | 134.7° |
| C15 | C14 | H19 | 120.0° | 120.2° |
| C2 | C15 | N3 | 111.8° | 106.7° |
| C15 | N3 | N | 102.7° | 109.0° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H8 | C6 | H7 | 109.4° | 109.7° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H14 | N2 | H13 | 120.0° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N3 | 176.3° | 180.0° |
| C | N | C1 | C2 | 175.5° | 179.9° |
| C | N | N3 | C15 | 175.3° | 179.9° |
| C | N | C1 | H4 | 4.5° | 0.1° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.1° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | C1 | C2 | H4 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 178.5° | 180.0° |
| N | C1 | C2 | C15 | 0.0° | 0.0° |
| C1 | N | N3 | C15 | 1.2° | 0.0° |
| C1 | N | C | H2 | 176.1° | 90.0° |
| C1 | N | C | H1 | 63.8° | 150.0° |
| C1 | N | C | H3 | 56.2° | 30.1° |
| C1 | C2 | C3 | C15 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | C12 | 177.6° | 180.0° |
| C1 | C2 | C15 | C14 | 178.0° | 180.0° |
| C1 | C2 | C15 | N3 | 0.7° | 0.0° |
| C2 | C1 | N | N3 | 0.8° | 0.0° |
| C2 | C3 | C4 | C12 | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 56.4° | 85.0° |
| C2 | C3 | C12 | C13 | 0.1° | 0.0° |
| C3 | C2 | C15 | C14 | 0.8° | 0.0° |
| C3 | C2 | C15 | N3 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 176.8° | 34.9° |
| C2 | C3 | C4 | H6 | 64.0° | 155.0° |
| C2 | C3 | C12 | H17 | 179.9° | 180.0° |
| C3 | C2 | C1 | H4 | 1.5° | 0.0° |
| C3 | C4 | C5 | H5 | 120.4° | 120.0° |
| C3 | C4 | C5 | H6 | 120.4° | 120.0° |
| C3 | C4 | C5 | O | 21.4° | 0.1° |
| C3 | C4 | C5 | N1 | 161.9° | 180.0° |
| C4 | C3 | C12 | C13 | 178.9° | 180.0° |
| C4 | C3 | C2 | C15 | 179.7° | 180.0° |
| C3 | C4 | H5 | H6 | 118.7° | 120.0° |
| C4 | C3 | C12 | H17 | 1.1° | 0.0° |
| C4 | C5 | O | N1 | 176.6° | 179.9° |
| C4 | C5 | N1 | C6 | 2.0° | 0.0° |
| C4 | C5 | N1 | C11 | 171.5° | 179.8° |
| C5 | C4 | C3 | C12 | 124.7° | 95.0° |
| C5 | C4 | H5 | H6 | 118.8° | 120.0° |
| O | C5 | N1 | C6 | 178.8° | 179.9° |
| O | C5 | N1 | C11 | 5.2° | 0.3° |
| O | C5 | C4 | H5 | 99.1° | 120.1° |
| O | C5 | C4 | H6 | 141.8° | 119.9° |
| C5 | N1 | C6 | C11 | 173.8° | 179.8° |
| C5 | N1 | C6 | C7 | 134.7° | 126.1° |
| C5 | N1 | C11 | C9 | 134.2° | 126.1° |
| N1 | C5 | C4 | H5 | 77.7° | 60.0° |
| N1 | C5 | C4 | H6 | 41.4° | 60.0° |
| C5 | N1 | C6 | H8 | 104.9° | 114.1° |
| C5 | N1 | C6 | H7 | 14.4° | 6.4° |
| C5 | N1 | C11 | H15 | 105.4° | 6.3° |
| C5 | N1 | C11 | H16 | 13.9° | 114.1° |
| N1 | C6 | C7 | H8 | 120.3° | 119.8° |
| N1 | C6 | C7 | H7 | 120.4° | 119.8° |
| N1 | C6 | C7 | C8 | 53.1° | 54.7° |
| C6 | N1 | C11 | C9 | 51.7° | 53.7° |
| N1 | C6 | H8 | H7 | 119.0° | 120.4° |
| N1 | C6 | C7 | H9 | 173.2° | 174.6° |
| N1 | C6 | C7 | H10 | 67.0° | 65.3° |
| C6 | N1 | C11 | H15 | 68.6° | 173.4° |
| C6 | N1 | C11 | H16 | 172.1° | 66.1° |
| C6 | C7 | C8 | H9 | 120.1° | 120.0° |
| C6 | C7 | C8 | H10 | 120.1° | 119.9° |
| C6 | C7 | C8 | C9 | 57.9° | 61.4° |
| C7 | C6 | N1 | C11 | 51.4° | 53.7° |
| C7 | C6 | H8 | H7 | 119.0° | 120.3° |
| C6 | C7 | H9 | H10 | 119.7° | 120.1° |
| C6 | C7 | C8 | H11 | 62.3° | 58.6° |
| C6 | C7 | C8 | H12 | 178.1° | 178.6° |
| C7 | C8 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | H12 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 179.5° | 178.7° |
| C7 | C8 | C9 | C11 | 57.7° | 61.4° |
| C8 | C7 | C6 | H8 | 67.2° | 65.2° |
| C8 | C7 | C6 | H7 | 173.5° | 174.4° |
| C8 | C7 | H9 | H10 | 119.7° | 120.1° |
| C7 | C8 | H11 | H12 | 119.4° | 120.0° |
| C7 | C8 | C9 | H | 60.3° | 58.6° |
| C8 | C9 | C10 | C11 | 121.8° | 119.8° |
| C8 | C9 | C10 | H | 119.1° | 120.0° |
| C8 | C9 | C10 | N2 | 113.9° | 180.0° |
| C8 | C9 | C10 | O1 | 67.0° | 0.0° |
| C8 | C9 | C11 | H | 118.0° | 119.9° |
| C8 | C9 | C11 | N1 | 53.4° | 54.7° |
| C9 | C8 | C7 | H9 | 178.0° | 178.7° |
| C9 | C8 | C7 | H10 | 62.2° | 58.6° |
| C9 | C8 | H11 | H12 | 119.4° | 120.0° |
| C8 | C9 | C11 | H15 | 67.0° | 174.4° |
| C8 | C9 | C11 | H16 | 173.7° | 65.2° |
| C9 | C10 | N2 | O1 | 179.0° | 180.0° |
| C10 | C9 | C11 | H | 119.2° | 120.1° |
| C10 | C9 | C11 | N1 | 176.3° | 174.6° |
| C10 | C9 | C8 | H11 | 60.3° | 61.3° |
| C10 | C9 | C8 | H12 | 59.4° | 58.7° |
| C9 | C10 | N2 | H14 | 179.1° | 180.0° |
| C9 | C10 | N2 | H13 | 1.0° | 0.0° |
| C10 | C9 | C11 | H15 | 55.9° | 65.7° |
| C10 | C9 | C11 | H16 | 63.4° | 54.8° |
| N2 | C10 | C9 | C11 | 124.3° | 60.2° |
| C10 | N2 | H14 | H13 | 180.0° | 180.0° |
| N2 | C10 | C9 | H | 5.2° | 60.0° |
| O1 | C10 | C9 | C11 | 54.8° | 119.8° |
| O1 | C10 | N2 | H14 | 0.0° | 0.0° |
| O1 | C10 | N2 | H13 | 180.0° | 179.9° |
| O1 | C10 | C9 | H | 173.8° | 120.0° |
| C9 | C11 | N1 | H15 | 120.3° | 119.8° |
| C9 | C11 | N1 | H16 | 120.3° | 119.8° |
| C11 | C9 | C8 | H11 | 62.5° | 58.6° |
| C11 | C9 | C8 | H12 | 177.8° | 178.6° |
| C9 | C11 | H15 | H16 | 118.9° | 120.4° |
| C11 | N1 | C6 | H8 | 68.9° | 66.2° |
| C11 | N1 | C6 | H7 | 171.8° | 173.4° |
| N1 | C11 | C9 | H | 64.6° | 65.3° |
| N1 | C11 | H15 | H16 | 119.0° | 120.4° |
| C3 | C12 | C13 | H17 | 180.0° | 180.0° |
| C3 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C3 | C2 | C15 | 0.7° | 0.0° |
| C12 | C3 | C4 | H5 | 4.2° | 145.0° |
| C12 | C3 | C4 | H6 | 114.9° | 25.0° |
| C3 | C12 | C13 | H18 | 179.2° | 180.0° |
| C12 | C13 | C14 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | H19 | 179.3° | 180.0° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C13 | C14 | C15 | C2 | 0.1° | 0.1° |
| C13 | C14 | C15 | N3 | 178.6° | 180.0° |
| C14 | C13 | C12 | H17 | 179.2° | 180.0° |
| C14 | C15 | C2 | N3 | 178.7° | 180.0° |
| C14 | C15 | N3 | N | 177.4° | 180.0° |
| C15 | C14 | C13 | H18 | 179.3° | 180.0° |
| C2 | C15 | N3 | N | 1.1° | 0.0° |
| C2 | C15 | C14 | H19 | 179.9° | 180.0° |
| C15 | C2 | C1 | H4 | 180.0° | 180.0° |
| N3 | C15 | C14 | H19 | 1.4° | 0.1° |
| N3 | N | C1 | H4 | 179.2° | 180.0° |
| N3 | N | C | H2 | 0.0° | 89.9° |
| N3 | N | C | H1 | 120.0° | 30.0° |
| N3 | N | C | H3 | 120.0° | 150.0° |
| H8 | C6 | C7 | H9 | 52.8° | 54.7° |
| H8 | C6 | C7 | H10 | 172.7° | 174.9° |
| H7 | C6 | C7 | H9 | 66.4° | 65.6° |
| H7 | C6 | C7 | H10 | 53.4° | 54.5° |
| H9 | C7 | C8 | H11 | 57.7° | 61.3° |
| H9 | C7 | C8 | H12 | 61.9° | 58.7° |
| H10 | C7 | C8 | H11 | 177.5° | 178.6° |
| H10 | C7 | C8 | H12 | 57.9° | 61.4° |
| H11 | C8 | C9 | H | 179.5° | 178.6° |
| H12 | C8 | C9 | H | 59.9° | 61.4° |
| H18 | C13 | C12 | H17 | 0.8° | 0.0° |
| H18 | C13 | C14 | H19 | 0.7° | 0.1° |
| H | C9 | C11 | H15 | 175.1° | 54.5° |
| H | C9 | C11 | H16 | 55.8° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
