A1BOZ
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 | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.46Å | |
| C14 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.1° | 120.0° |
| C | C1 | C14 | 120.6° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C1 | C14 | 118.3° | 120.0° |
| C1 | C2 | H4 | 119.6° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H5 | 120.1° | 120.0° |
| C3 | C2 | H4 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H6 | 119.9° | 120.0° |
| C4 | C3 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | C14 | 119.1° | 120.0° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C5 | C6 | C7 | 110.3° | 109.4° |
| C6 | C5 | C14 | 119.7° | 120.0° |
| C5 | C6 | H7 | 109.3° | 109.5° |
| C5 | C6 | H8 | 109.2° | 109.4° |
| C6 | C7 | O | 121.9° | 120.0° |
| C6 | C7 | N | 115.8° | 120.0° |
| C7 | C6 | H7 | 109.2° | 109.5° |
| C7 | C6 | H8 | 109.2° | 109.5° |
| O | C7 | N | 122.3° | 120.0° |
| C7 | N | C8 | 124.9° | 120.6° |
| C7 | N | C13 | 119.2° | 120.7° |
| N | C8 | C9 | 110.8° | 108.8° |
| C8 | N | C13 | 115.0° | 118.7° |
| N | C8 | H10 | 109.1° | 109.6° |
| N | C8 | H9 | 109.1° | 109.7° |
| C8 | C9 | C10 | 110.0° | 109.3° |
| C9 | C8 | H10 | 109.2° | 109.6° |
| C9 | C8 | H9 | 109.1° | 109.6° |
| C8 | C9 | H11 | 109.3° | 109.5° |
| C8 | C9 | H12 | 109.4° | 109.5° |
| C9 | C10 | C11 | 111.2° | 109.5° |
| C9 | C10 | H13 | 109.0° | 109.4° |
| C9 | C10 | H14 | 109.0° | 109.4° |
| C10 | C9 | H11 | 109.4° | 109.5° |
| C10 | C9 | H12 | 109.3° | 109.5° |
| C10 | C11 | C12 | 111.6° | 109.5° |
| C10 | C11 | C13 | 108.2° | 109.3° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C11 | C10 | H14 | 109.0° | 109.5° |
| C10 | C11 | H | 108.9° | 109.5° |
| C11 | C12 | N1 | 116.2° | 120.0° |
| C11 | C12 | O1 | 121.1° | 120.0° |
| C12 | C11 | C13 | 109.8° | 109.5° |
| C12 | C11 | H | 109.2° | 109.5° |
| N1 | C12 | O1 | 122.7° | 120.0° |
| C12 | N1 | H16 | 120.0° | 120.0° |
| C12 | N1 | H15 | 120.0° | 120.0° |
| C11 | C13 | N | 108.8° | 108.8° |
| C11 | C13 | H17 | 109.6° | 109.6° |
| C11 | C13 | H18 | 109.6° | 109.6° |
| C13 | C11 | H | 109.1° | 109.5° |
| N | C13 | H17 | 109.6° | 109.6° |
| N | C13 | H18 | 109.6° | 109.6° |
| C5 | C14 | C1 | 121.7° | 120.0° |
| C5 | C14 | H19 | 119.1° | 120.0° |
| C1 | C14 | H19 | 119.1° | 120.0° |
| H16 | N1 | H15 | 120.0° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.6° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.6° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H3 | C | H1 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C14 | 177.4° | 179.7° |
| C | C1 | C2 | C3 | 176.2° | 180.0° |
| C | C1 | C14 | C5 | 175.6° | 179.7° |
| C | C1 | C2 | H4 | 3.8° | 0.1° |
| C | C1 | C14 | H19 | 4.3° | 0.3° |
| C1 | C | H2 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | C1 | C14 | C5 | 1.8° | 0.6° |
| C1 | C2 | C3 | H5 | 179.2° | 179.9° |
| C2 | C1 | C14 | H19 | 178.3° | 180.0° |
| C2 | C1 | C | H2 | 91.4° | 89.9° |
| C2 | C1 | C | H3 | 148.7° | 150.0° |
| C2 | C1 | C | H1 | 28.7° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.0° |
| C3 | C2 | C1 | C14 | 1.2° | 0.3° |
| C2 | C3 | C4 | H6 | 177.8° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 177.2° | 179.7° |
| C3 | C4 | C5 | C14 | 1.6° | 0.2° |
| C4 | C3 | C2 | H4 | 179.2° | 179.9° |
| C4 | C5 | C6 | C14 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 112.4° | 90.0° |
| C4 | C5 | C14 | C1 | 0.4° | 0.5° |
| C4 | C5 | C6 | H7 | 7.7° | 150.0° |
| C4 | C5 | C6 | H8 | 127.5° | 30.0° |
| C5 | C4 | C3 | H5 | 177.8° | 180.0° |
| C4 | C5 | C14 | H19 | 179.6° | 179.9° |
| C5 | C6 | C7 | H7 | 120.1° | 120.0° |
| C5 | C6 | C7 | H8 | 120.1° | 120.0° |
| C5 | C6 | C7 | O | 21.5° | 0.0° |
| C5 | C6 | C7 | N | 157.2° | 180.0° |
| C6 | C5 | C14 | C1 | 179.2° | 179.5° |
| C6 | C5 | C4 | H6 | 2.8° | 0.0° |
| C5 | C6 | H7 | H8 | 119.6° | 120.0° |
| C6 | C5 | C14 | H19 | 0.8° | 0.0° |
| C6 | C7 | O | N | 178.6° | 180.0° |
| C6 | C7 | N | C8 | 4.5° | 0.0° |
| C6 | C7 | N | C13 | 172.7° | 180.0° |
| C7 | C6 | C5 | C14 | 66.4° | 90.0° |
| C7 | C6 | H7 | H8 | 119.6° | 120.1° |
| O | C7 | N | C8 | 174.3° | 180.0° |
| O | C7 | N | C13 | 6.1° | 0.0° |
| O | C7 | C6 | H7 | 98.6° | 120.0° |
| O | C7 | C6 | H8 | 141.6° | 120.0° |
| C7 | N | C8 | C13 | 168.6° | 180.0° |
| C7 | N | C8 | C9 | 112.0° | 126.4° |
| C7 | N | C13 | C11 | 109.9° | 126.4° |
| N | C7 | C6 | H7 | 82.7° | 60.0° |
| N | C7 | C6 | H8 | 37.1° | 60.0° |
| C7 | N | C8 | H10 | 127.7° | 6.6° |
| C7 | N | C8 | H9 | 8.2° | 113.8° |
| C7 | N | C13 | H17 | 130.3° | 113.8° |
| C7 | N | C13 | H18 | 10.0° | 6.5° |
| N | C8 | C9 | H10 | 120.2° | 119.8° |
| N | C8 | C9 | H9 | 120.2° | 119.9° |
| N | C8 | C9 | C10 | 52.6° | 54.6° |
| C8 | N | C13 | C11 | 59.5° | 53.6° |
| N | C8 | H10 | H9 | 119.4° | 120.4° |
| C8 | N | C13 | H17 | 60.4° | 66.2° |
| C8 | N | C13 | H18 | 179.4° | 173.5° |
| N | C8 | C9 | H11 | 172.7° | 174.6° |
| N | C8 | C9 | H12 | 67.5° | 65.3° |
| C8 | C9 | C10 | H11 | 120.1° | 120.0° |
| C8 | C9 | C10 | H12 | 120.1° | 119.9° |
| C8 | C9 | C10 | C11 | 55.8° | 61.4° |
| C9 | C8 | N | C13 | 56.6° | 53.6° |
| C9 | C8 | H10 | H9 | 119.4° | 120.3° |
| C8 | C9 | C10 | H13 | 64.5° | 178.6° |
| C8 | C9 | C10 | H14 | 176.1° | 58.7° |
| C8 | C9 | H11 | H12 | 119.8° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 119.9° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 179.6° | 178.7° |
| C9 | C10 | C11 | C13 | 58.6° | 61.4° |
| C10 | C9 | C8 | H10 | 67.6° | 174.4° |
| C10 | C9 | C8 | H9 | 172.8° | 65.3° |
| C9 | C10 | H13 | H14 | 119.2° | 119.9° |
| C9 | C10 | C11 | H | 59.8° | 58.6° |
| C10 | C9 | H11 | H12 | 119.7° | 120.1° |
| C10 | C11 | C12 | C13 | 120.0° | 119.8° |
| C10 | C11 | C12 | H | 120.5° | 120.1° |
| C10 | C11 | C12 | N1 | 109.7° | 180.0° |
| C10 | C11 | C12 | O1 | 70.9° | 0.0° |
| C10 | C11 | C13 | H | 118.3° | 120.0° |
| C10 | C11 | C13 | N | 58.4° | 54.7° |
| C11 | C10 | H13 | H14 | 119.2° | 120.0° |
| C10 | C11 | C13 | H17 | 61.5° | 65.1° |
| C10 | C11 | C13 | H18 | 178.3° | 174.6° |
| C11 | C10 | C9 | H11 | 175.9° | 178.7° |
| C11 | C10 | C9 | H12 | 64.3° | 58.5° |
| C11 | C12 | N1 | O1 | 179.3° | 179.9° |
| C12 | C11 | C13 | H | 119.6° | 120.1° |
| C12 | C11 | C13 | N | 179.6° | 174.6° |
| C11 | C12 | N1 | H16 | 179.3° | 180.0° |
| C11 | C12 | N1 | H15 | 0.7° | 0.2° |
| C12 | C11 | C10 | H13 | 59.3° | 58.7° |
| C12 | C11 | C10 | H14 | 60.2° | 61.3° |
| C12 | C11 | C13 | H17 | 60.5° | 54.8° |
| C12 | C11 | C13 | H18 | 59.7° | 65.5° |
| N1 | C12 | C11 | C13 | 130.3° | 60.2° |
| C12 | N1 | H16 | H15 | 180.0° | 179.9° |
| N1 | C12 | C11 | H | 10.7° | 59.9° |
| O1 | C12 | C11 | C13 | 49.0° | 119.9° |
| O1 | C12 | N1 | H16 | 0.0° | 0.1° |
| O1 | C12 | N1 | H15 | 180.0° | 179.8° |
| O1 | C12 | C11 | H | 168.6° | 120.1° |
| C11 | C13 | N | H17 | 119.9° | 119.8° |
| C11 | C13 | N | H18 | 119.9° | 119.9° |
| C13 | C11 | C10 | H13 | 61.6° | 178.6° |
| C13 | C11 | C10 | H14 | 178.9° | 58.6° |
| C11 | C13 | H17 | H18 | 120.3° | 120.4° |
| C13 | N | C8 | H10 | 63.6° | 173.4° |
| C13 | N | C8 | H9 | 176.8° | 66.3° |
| N | C13 | H17 | H18 | 120.3° | 120.4° |
| N | C13 | C11 | H | 59.9° | 65.3° |
| C5 | C14 | C1 | H19 | 180.0° | 179.5° |
| C14 | C5 | C4 | H6 | 178.4° | 180.0° |
| C14 | C5 | C6 | H7 | 173.5° | 30.0° |
| C14 | C5 | C6 | H8 | 53.7° | 150.0° |
| C14 | C1 | C2 | H4 | 178.8° | 179.8° |
| C14 | C1 | C | H2 | 91.3° | 89.8° |
| C14 | C1 | C | H3 | 28.7° | 30.3° |
| C14 | C1 | C | H1 | 148.7° | 150.3° |
| H6 | C4 | C3 | H5 | 2.2° | 0.2° |
| H10 | C8 | C9 | H11 | 52.5° | 65.6° |
| H10 | C8 | C9 | H12 | 172.3° | 54.5° |
| H9 | C8 | C9 | H11 | 67.1° | 54.7° |
| H9 | C8 | C9 | H12 | 52.7° | 174.8° |
| H13 | C10 | C11 | H | 180.0° | 61.4° |
| H13 | C10 | C9 | H11 | 55.6° | 58.7° |
| H13 | C10 | C9 | H12 | 175.4° | 61.4° |
| H14 | C10 | C11 | H | 60.5° | 178.6° |
| H14 | C10 | C9 | H11 | 63.8° | 61.3° |
| H14 | C10 | C9 | H12 | 56.0° | 178.6° |
| H17 | C13 | C11 | H | 179.8° | 174.9° |
| H18 | C13 | C11 | H | 60.0° | 54.5° |
| H5 | C3 | C2 | H4 | 0.8° | 0.1° |
| H2 | C | H3 | H1 | 120.0° | 119.9° |
