A1BOV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.40Å | 1.42Å | |
| C6 | N | sing | 1.35Å | 1.37Å | |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.32Å | |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.72Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.4° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.3° | 120.0° |
| O | C1 | C13 | 115.7° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C13 | 120.0° | 120.0° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.2° |
| C2 | C3 | H5 | 119.7° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H6 | 119.8° | 120.0° |
| C4 | C3 | H5 | 119.7° | 120.0° |
| C4 | C5 | N | 120.3° | 120.0° |
| C4 | C5 | C13 | 119.0° | 119.9° |
| C5 | C4 | H6 | 119.8° | 120.0° |
| C5 | N | C6 | 129.1° | 120.0° |
| N | C5 | C13 | 119.8° | 120.0° |
| C5 | N | H7 | 115.4° | 120.0° |
| N | C6 | O1 | 122.4° | 120.0° |
| N | C6 | N1 | 116.3° | 120.0° |
| C6 | N | H7 | 115.5° | 120.0° |
| O1 | C6 | N1 | 121.3° | 119.9° |
| C6 | N1 | C7 | 124.4° | 120.6° |
| C6 | N1 | C12 | 114.4° | 120.7° |
| N1 | C7 | C8 | 111.8° | 108.8° |
| C7 | N1 | C12 | 112.8° | 118.7° |
| N1 | C7 | H8 | 108.9° | 109.6° |
| N1 | C7 | H9 | 108.9° | 109.6° |
| C7 | C8 | C9 | 111.4° | 109.3° |
| C8 | C7 | H8 | 108.9° | 109.6° |
| C8 | C7 | H9 | 108.9° | 109.6° |
| C7 | C8 | H10 | 109.0° | 109.5° |
| C7 | C8 | H11 | 109.0° | 109.5° |
| C8 | C9 | C10 | 111.4° | 109.4° |
| C9 | C8 | H10 | 109.0° | 109.5° |
| C9 | C8 | H11 | 109.0° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.4° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C9 | C10 | C11 | 112.2° | 109.4° |
| C9 | C10 | C12 | 107.6° | 109.4° |
| C9 | C10 | H | 107.3° | 109.6° |
| C10 | C9 | H12 | 109.0° | 109.7° |
| C10 | C9 | H13 | 109.0° | 109.4° |
| C10 | C11 | N2 | 116.0° | 120.0° |
| C10 | C11 | O2 | 121.2° | 120.0° |
| C11 | C10 | C12 | 114.5° | 109.5° |
| C11 | C10 | H | 107.5° | 109.5° |
| N2 | C11 | O2 | 122.9° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C10 | C12 | N1 | 109.9° | 108.8° |
| C12 | C10 | H | 107.4° | 109.5° |
| C10 | C12 | H16 | 109.4° | 109.6° |
| C10 | C12 | H17 | 109.4° | 109.6° |
| N1 | C12 | H16 | 109.3° | 109.5° |
| N1 | C12 | H17 | 109.4° | 109.7° |
| C5 | C13 | C1 | 120.1° | 119.9° |
| C5 | C13 | CL | 119.9° | 120.1° |
| C1 | C13 | CL | 119.9° | 120.1° |
| H8 | C7 | H9 | 109.4° | 109.7° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.4° | 109.7° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 47.6° | 0.0° |
| C | O | C1 | C13 | 132.8° | 179.7° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.1° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C13 | 179.6° | 179.7° |
| O | C1 | C2 | C3 | 179.1° | 180.0° |
| O | C1 | C13 | C5 | 177.8° | 179.8° |
| O | C1 | C13 | CL | 6.5° | 0.3° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 0.9° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.7° | 0.5° |
| C2 | C1 | C13 | C5 | 2.6° | 0.1° |
| C2 | C1 | C13 | CL | 173.2° | 180.0° |
| C1 | C2 | C3 | H5 | 178.3° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | C1 | C13 | 0.5° | 0.3° |
| C2 | C3 | C4 | H6 | 179.7° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | N | 165.4° | 179.8° |
| C3 | C4 | C5 | C13 | 3.4° | 0.3° |
| C4 | C3 | C2 | H4 | 178.3° | 179.7° |
| C4 | C5 | N | C13 | 168.8° | 179.9° |
| C4 | C5 | N | C6 | 96.3° | 18.8° |
| C4 | C5 | C13 | C1 | 4.5° | 0.1° |
| C4 | C5 | C13 | CL | 171.2° | 180.0° |
| C5 | C4 | C3 | H5 | 179.6° | 179.9° |
| C4 | C5 | N | H7 | 83.7° | 161.2° |
| C5 | N | C6 | H7 | 180.0° | 179.9° |
| C5 | N | C6 | O1 | 8.5° | 4.9° |
| C5 | N | C6 | N1 | 172.7° | 175.1° |
| N | C5 | C13 | C1 | 164.4° | 180.0° |
| N | C5 | C13 | CL | 19.9° | 0.1° |
| N | C5 | C4 | H6 | 14.6° | 0.2° |
| N | C6 | O1 | N1 | 178.8° | 180.0° |
| N | C6 | N1 | C7 | 2.8° | 4.8° |
| N | C6 | N1 | C12 | 142.9° | 174.9° |
| C6 | N | C5 | C13 | 94.9° | 161.3° |
| O1 | C6 | N1 | C7 | 176.0° | 175.2° |
| O1 | C6 | N1 | C12 | 38.3° | 5.1° |
| O1 | C6 | N | H7 | 171.5° | 175.0° |
| C6 | N1 | C7 | C12 | 146.2° | 179.7° |
| C6 | N1 | C7 | C8 | 159.0° | 126.4° |
| C6 | N1 | C12 | C10 | 148.6° | 126.3° |
| C6 | N1 | C7 | H8 | 80.6° | 113.9° |
| C6 | N1 | C7 | H9 | 38.6° | 6.6° |
| N1 | C6 | N | H7 | 7.3° | 5.0° |
| C6 | N1 | C12 | H16 | 91.3° | 6.6° |
| C6 | N1 | C12 | H17 | 28.5° | 113.8° |
| N1 | C7 | C8 | H8 | 120.4° | 119.8° |
| N1 | C7 | C8 | H9 | 120.4° | 119.8° |
| N1 | C7 | C8 | C9 | 49.4° | 54.6° |
| C7 | N1 | C12 | C10 | 61.7° | 53.4° |
| N1 | C7 | H8 | H9 | 118.9° | 120.4° |
| N1 | C7 | C8 | H10 | 169.6° | 174.6° |
| N1 | C7 | C8 | H11 | 71.0° | 65.3° |
| C7 | N1 | C12 | H16 | 58.4° | 173.1° |
| C7 | N1 | C12 | H17 | 178.2° | 66.5° |
| C7 | C8 | C9 | H10 | 120.3° | 120.0° |
| C7 | C8 | C9 | H11 | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 52.2° | 61.6° |
| C8 | C7 | N1 | C12 | 54.8° | 53.3° |
| C8 | C7 | H8 | H9 | 118.9° | 120.4° |
| C7 | C8 | H10 | H11 | 119.1° | 120.1° |
| C7 | C8 | C9 | H12 | 68.1° | 58.6° |
| C7 | C8 | C9 | H13 | 172.5° | 178.6° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 119.9° |
| C8 | C9 | C10 | C11 | 175.6° | 178.5° |
| C8 | C9 | C10 | C12 | 57.6° | 61.6° |
| C9 | C8 | C7 | H8 | 71.0° | 65.1° |
| C9 | C8 | C7 | H9 | 169.7° | 174.4° |
| C9 | C8 | H10 | H11 | 119.1° | 120.0° |
| C8 | C9 | C10 | H | 57.7° | 58.4° |
| C8 | C9 | H12 | H13 | 119.1° | 120.0° |
| C9 | C10 | C11 | C12 | 123.0° | 119.8° |
| C9 | C10 | C11 | H | 117.8° | 120.1° |
| C9 | C10 | C11 | N2 | 105.0° | 179.9° |
| C9 | C10 | C11 | O2 | 76.3° | 0.2° |
| C9 | C10 | C12 | H | 115.2° | 120.1° |
| C9 | C10 | C12 | N1 | 61.6° | 54.8° |
| C10 | C9 | C8 | H10 | 172.4° | 178.4° |
| C10 | C9 | C8 | H11 | 68.1° | 58.4° |
| C9 | C10 | C12 | H16 | 58.4° | 174.5° |
| C9 | C10 | C12 | H17 | 178.3° | 65.1° |
| C10 | C9 | H12 | H13 | 119.1° | 120.0° |
| C10 | C11 | N2 | O2 | 178.7° | 179.9° |
| C11 | C10 | C12 | H | 119.3° | 120.1° |
| C11 | C10 | C12 | N1 | 172.9° | 174.6° |
| C11 | C10 | C12 | H16 | 67.0° | 65.7° |
| C11 | C10 | C12 | H17 | 52.8° | 54.7° |
| C10 | C11 | N2 | H15 | 178.7° | 0.1° |
| C10 | C11 | N2 | H14 | 1.3° | 180.0° |
| C11 | C10 | C9 | H12 | 64.1° | 61.5° |
| C11 | C10 | C9 | H13 | 55.3° | 58.6° |
| N2 | C11 | C10 | C12 | 132.0° | 60.1° |
| N2 | C11 | C10 | H | 12.8° | 60.0° |
| C11 | N2 | H15 | H14 | 180.0° | 179.9° |
| O2 | C11 | C10 | C12 | 46.7° | 120.0° |
| O2 | C11 | C10 | H | 165.9° | 119.9° |
| O2 | C11 | N2 | H15 | 0.0° | 180.0° |
| O2 | C11 | N2 | H14 | 180.0° | 0.1° |
| C10 | C12 | N1 | H16 | 120.1° | 119.7° |
| C10 | C12 | N1 | H17 | 120.1° | 119.9° |
| C10 | C12 | H16 | H17 | 119.8° | 120.4° |
| C12 | C10 | C9 | H12 | 62.7° | 58.4° |
| C12 | C10 | C9 | H13 | 177.9° | 178.5° |
| C12 | N1 | C7 | H8 | 65.5° | 66.4° |
| C12 | N1 | C7 | H9 | 175.2° | 173.1° |
| N1 | C12 | C10 | H | 53.6° | 65.3° |
| N1 | C12 | H16 | H17 | 119.8° | 120.4° |
| C5 | C13 | C1 | CL | 175.7° | 179.9° |
| C13 | C5 | C4 | H6 | 176.6° | 179.9° |
| C13 | C5 | N | H7 | 85.1° | 18.6° |
| C13 | C1 | C2 | H4 | 179.4° | 179.9° |
| H6 | C4 | C3 | H5 | 0.4° | 0.3° |
| H8 | C7 | C8 | H10 | 49.3° | 54.8° |
| H8 | C7 | C8 | H11 | 168.7° | 174.9° |
| H9 | C7 | C8 | H10 | 70.0° | 65.6° |
| H9 | C7 | C8 | H11 | 49.4° | 54.5° |
| H10 | C8 | C9 | H12 | 52.2° | 61.4° |
| H10 | C8 | C9 | H13 | 67.3° | 58.6° |
| H11 | C8 | C9 | H12 | 171.6° | 178.6° |
| H11 | C8 | C9 | H13 | 52.2° | 61.4° |
| H | C10 | C12 | H16 | 173.7° | 54.4° |
| H | C10 | C12 | H17 | 66.5° | 174.8° |
| H | C10 | C9 | H12 | 177.9° | 178.4° |
| H | C10 | C9 | H13 | 62.7° | 61.5° |
| H1 | C | H2 | H3 | 119.9° | 120.0° |
| H5 | C3 | C2 | H4 | 1.7° | 0.2° |
