A1BO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.42Å | |
| N | C6 | sing | 1.46Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| N2 | C11 | sing | 1.35Å | 1.32Å | |
| O | C11 | doub | 1.21Å | 1.24Å | |
| N1 | C12 | sing | 1.34Å | 1.36Å | |
| N | C12 | sing | 1.34Å | 1.37Å | |
| C12 | O1 | doub | 1.22Å | 1.21Å | |
| C13 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.0° | 120.0° |
| C | C1 | C13 | 120.6° | 119.9° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.2° |
| C2 | C1 | C13 | 118.3° | 120.0° |
| C1 | C2 | H3 | 119.3° | 119.9° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C2 | H3 | 119.3° | 119.9° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C3 | C4 | H5 | 120.5° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C4 | C5 | N | 120.8° | 120.1° |
| C4 | C5 | C13 | 120.1° | 119.8° |
| C5 | C4 | H5 | 120.5° | 120.0° |
| C5 | N | C6 | 114.6° | 119.4° |
| C5 | N | C12 | 119.5° | 119.3° |
| N | C5 | C13 | 119.1° | 120.1° |
| N | C6 | C7 | 111.7° | 109.2° |
| C6 | N | C12 | 125.1° | 121.3° |
| N | C6 | H6 | 108.9° | 109.6° |
| N | C6 | H7 | 108.9° | 109.6° |
| C6 | C7 | C8 | 112.2° | 108.6° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H7 | 108.9° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.6° |
| C6 | C7 | H8 | 108.8° | 109.6° |
| C7 | C8 | N1 | 110.9° | 109.2° |
| C8 | C7 | H9 | 108.8° | 109.7° |
| C8 | C7 | H8 | 108.8° | 109.7° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C8 | N1 | C9 | 114.9° | 119.4° |
| C8 | N1 | C12 | 126.4° | 121.4° |
| N1 | C8 | H10 | 109.1° | 109.5° |
| N1 | C8 | H11 | 109.1° | 109.6° |
| N1 | C9 | C10 | 111.1° | 109.5° |
| C9 | N1 | C12 | 118.6° | 119.3° |
| N1 | C9 | H13 | 109.0° | 109.4° |
| N1 | C9 | H12 | 109.1° | 109.5° |
| C9 | C10 | C11 | 113.2° | 109.5° |
| C9 | C10 | H14 | 108.5° | 109.5° |
| C9 | C10 | H15 | 108.5° | 109.5° |
| C10 | C9 | H13 | 109.1° | 109.4° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C11 | N2 | 115.6° | 120.0° |
| C10 | C11 | O | 120.7° | 119.9° |
| C11 | C10 | H14 | 108.5° | 109.4° |
| C11 | C10 | H15 | 108.5° | 109.4° |
| N2 | C11 | O | 123.7° | 120.0° |
| C11 | N2 | H17 | 120.0° | 120.0° |
| C11 | N2 | H16 | 120.0° | 120.0° |
| N1 | C12 | N | 116.0° | 122.6° |
| N1 | C12 | O1 | 121.3° | 118.7° |
| N | C12 | O1 | 122.1° | 118.7° |
| C5 | C13 | C1 | 120.9° | 119.9° |
| C5 | C13 | H18 | 119.6° | 120.1° |
| C1 | C13 | H18 | 119.5° | 120.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.8° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H13 | C9 | H12 | 109.5° | 109.5° |
| H17 | N2 | H16 | 120.0° | 120.0° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
| H2 | C | H | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C13 | 176.3° | 179.2° |
| C | C1 | C2 | C3 | 175.7° | 180.0° |
| C | C1 | C13 | C5 | 177.7° | 179.8° |
| C | C1 | C13 | H18 | 2.2° | 0.2° |
| C | C1 | C2 | H3 | 4.3° | 0.4° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 2.2° | 0.5° |
| C2 | C1 | C13 | C5 | 1.5° | 0.5° |
| C2 | C1 | C13 | H18 | 178.5° | 179.4° |
| C1 | C2 | C3 | H4 | 177.8° | 179.4° |
| C2 | C1 | C | H1 | 91.9° | 90.0° |
| C2 | C1 | C | H2 | 148.1° | 150.0° |
| C2 | C1 | C | H | 28.1° | 30.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.0° | 0.1° |
| C3 | C2 | C1 | C13 | 0.5° | 0.8° |
| C2 | C3 | C4 | H5 | 178.0° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | N | 179.1° | 179.7° |
| C3 | C4 | C5 | C13 | 0.0° | 0.3° |
| C4 | C3 | C2 | H3 | 177.8° | 180.0° |
| C4 | C5 | N | C13 | 179.2° | 180.0° |
| C4 | C5 | N | C6 | 67.3° | 90.5° |
| C4 | C5 | N | C12 | 122.1° | 89.5° |
| C4 | C5 | C13 | C1 | 1.7° | 0.0° |
| C4 | C5 | C13 | H18 | 178.3° | 180.0° |
| C5 | C4 | C3 | H4 | 178.1° | 180.0° |
| C5 | N | C6 | C12 | 169.9° | 180.0° |
| C5 | N | C6 | C7 | 170.6° | 150.9° |
| C5 | N | C12 | N1 | 165.0° | 179.4° |
| C5 | N | C12 | O1 | 23.6° | 0.6° |
| N | C5 | C13 | C1 | 179.1° | 180.0° |
| N | C5 | C4 | H5 | 0.9° | 0.0° |
| C5 | N | C6 | H6 | 50.3° | 89.1° |
| C5 | N | C6 | H7 | 69.0° | 31.0° |
| N | C5 | C13 | H18 | 0.9° | 0.0° |
| N | C6 | C7 | H6 | 120.4° | 120.0° |
| N | C6 | C7 | H7 | 120.3° | 119.9° |
| N | C6 | C7 | C8 | 44.0° | 55.5° |
| C6 | N | C12 | N1 | 4.4° | 0.6° |
| C6 | N | C12 | O1 | 166.9° | 179.4° |
| C6 | N | C5 | C13 | 111.8° | 89.5° |
| N | C6 | H6 | H7 | 118.9° | 120.2° |
| N | C6 | C7 | H9 | 76.4° | 64.2° |
| N | C6 | C7 | H8 | 164.4° | 175.3° |
| C6 | C7 | C8 | H9 | 120.4° | 119.7° |
| C6 | C7 | C8 | H8 | 120.4° | 119.7° |
| C6 | C7 | C8 | N1 | 45.5° | 55.5° |
| C7 | C6 | N | C12 | 19.4° | 29.1° |
| C7 | C6 | H6 | H7 | 119.0° | 120.1° |
| C6 | C7 | H9 | H8 | 118.7° | 120.4° |
| C6 | C7 | C8 | H10 | 165.7° | 64.5° |
| C6 | C7 | C8 | H11 | 74.7° | 175.4° |
| C7 | C8 | N1 | H10 | 120.2° | 119.9° |
| C7 | C8 | N1 | H11 | 120.2° | 120.0° |
| C7 | C8 | N1 | C9 | 160.1° | 150.7° |
| C7 | C8 | N1 | C12 | 23.3° | 29.0° |
| C8 | C7 | C6 | H6 | 164.4° | 64.5° |
| C8 | C7 | C6 | H7 | 76.3° | 175.5° |
| C8 | C7 | H9 | H8 | 118.7° | 120.5° |
| C7 | C8 | H10 | H11 | 119.3° | 120.1° |
| C8 | N1 | C9 | C12 | 176.8° | 179.7° |
| C8 | N1 | C9 | C10 | 73.3° | 89.7° |
| C8 | N1 | C12 | N | 2.3° | 0.5° |
| C8 | N1 | C12 | O1 | 169.1° | 179.4° |
| N1 | C8 | C7 | H9 | 74.9° | 64.2° |
| N1 | C8 | C7 | H8 | 165.9° | 175.2° |
| N1 | C8 | H10 | H11 | 119.3° | 120.2° |
| C8 | N1 | C9 | H13 | 166.4° | 30.3° |
| C8 | N1 | C9 | H12 | 46.9° | 150.3° |
| N1 | C9 | C10 | H13 | 120.2° | 119.9° |
| N1 | C9 | C10 | H12 | 120.2° | 120.0° |
| N1 | C9 | C10 | C11 | 173.7° | 180.0° |
| C9 | N1 | C12 | N | 174.1° | 179.1° |
| C9 | N1 | C12 | O1 | 14.5° | 0.9° |
| C9 | N1 | C8 | H10 | 39.9° | 89.5° |
| C9 | N1 | C8 | H11 | 79.7° | 30.7° |
| N1 | C9 | C10 | H14 | 65.8° | 60.0° |
| N1 | C9 | C10 | H15 | 53.1° | 60.0° |
| N1 | C9 | H13 | H12 | 119.2° | 120.1° |
| C9 | C10 | C11 | H14 | 120.6° | 120.0° |
| C9 | C10 | C11 | H15 | 120.6° | 120.0° |
| C9 | C10 | C11 | N2 | 128.6° | 180.0° |
| C9 | C10 | C11 | O | 49.9° | 0.0° |
| C10 | C9 | N1 | C12 | 103.5° | 90.0° |
| C9 | C10 | H14 | H15 | 118.3° | 120.0° |
| C10 | C9 | H13 | H12 | 119.2° | 120.0° |
| C10 | C11 | N2 | O | 178.4° | 180.0° |
| C11 | C10 | H14 | H15 | 118.3° | 120.0° |
| C11 | C10 | C9 | H13 | 53.4° | 60.0° |
| C11 | C10 | C9 | H12 | 66.1° | 60.0° |
| C10 | C11 | N2 | H17 | 178.4° | 0.1° |
| C10 | C11 | N2 | H16 | 1.6° | 180.0° |
| N2 | C11 | C10 | H14 | 110.8° | 60.0° |
| N2 | C11 | C10 | H15 | 8.0° | 60.0° |
| C11 | N2 | H17 | H16 | 180.0° | 179.9° |
| O | C11 | C10 | H14 | 70.7° | 120.0° |
| O | C11 | C10 | H15 | 170.5° | 120.0° |
| O | C11 | N2 | H17 | 0.0° | 180.0° |
| O | C11 | N2 | H16 | 180.0° | 0.0° |
| N1 | C12 | N | O1 | 171.3° | 179.9° |
| C12 | N1 | C8 | H10 | 143.5° | 90.9° |
| C12 | N1 | C8 | H11 | 96.9° | 149.0° |
| C12 | N1 | C9 | H13 | 16.8° | 150.1° |
| C12 | N1 | C9 | H12 | 136.3° | 30.0° |
| C12 | N | C5 | C13 | 58.7° | 90.5° |
| C12 | N | C6 | H6 | 139.8° | 90.9° |
| C12 | N | C6 | H7 | 100.9° | 149.0° |
| C5 | C13 | C1 | H18 | 180.0° | 180.0° |
| C13 | C5 | C4 | H5 | 180.0° | 180.0° |
| C13 | C1 | C2 | H3 | 179.5° | 179.7° |
| C13 | C1 | C | H1 | 91.9° | 90.8° |
| C13 | C1 | C | H2 | 28.1° | 29.2° |
| C13 | C1 | C | H | 148.1° | 149.2° |
| H5 | C4 | C3 | H4 | 1.9° | 0.3° |
| H6 | C6 | C7 | H9 | 43.9° | 175.8° |
| H6 | C6 | C7 | H8 | 75.2° | 55.3° |
| H7 | C6 | C7 | H9 | 163.3° | 55.7° |
| H7 | C6 | C7 | H8 | 44.1° | 64.8° |
| H9 | C7 | C8 | H10 | 45.3° | 175.8° |
| H9 | C7 | C8 | H11 | 164.9° | 55.7° |
| H8 | C7 | C8 | H10 | 73.8° | 55.3° |
| H8 | C7 | C8 | H11 | 45.7° | 64.8° |
| H14 | C10 | C9 | H13 | 174.0° | 180.0° |
| H14 | C10 | C9 | H12 | 54.5° | 60.0° |
| H15 | C10 | C9 | H13 | 67.1° | 59.9° |
| H15 | C10 | C9 | H12 | 173.3° | 180.0° |
| H4 | C3 | C2 | H3 | 2.2° | 0.1° |
| H1 | C | H2 | H | 120.0° | 119.9° |
