A1BOU
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 | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.42Å | |
| N | C7 | sing | 1.35Å | 1.35Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.4° | 117.1° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.9° | 120.0° |
| O | C1 | C6 | 115.3° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C6 | 119.9° | 119.8° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | H5 | 119.7° | 119.9° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.2° |
| C3 | C4 | H6 | 120.4° | 120.0° |
| C4 | C3 | H5 | 119.6° | 119.9° |
| C4 | C5 | CL | 118.0° | 120.1° |
| C4 | C5 | C6 | 121.8° | 119.9° |
| C5 | C4 | H6 | 120.4° | 119.8° |
| CL | C5 | C6 | 120.2° | 120.0° |
| C5 | C6 | C1 | 118.4° | 119.9° |
| C5 | C6 | N | 121.2° | 120.0° |
| C1 | C6 | N | 120.3° | 120.1° |
| C6 | N | C7 | 120.6° | 120.1° |
| C6 | N | H7 | 119.7° | 120.0° |
| N | C7 | O1 | 121.8° | 119.9° |
| N | C7 | N1 | 116.1° | 120.1° |
| C7 | N | H7 | 119.7° | 119.9° |
| O1 | C7 | N1 | 122.0° | 120.0° |
| C7 | N1 | C8 | 125.5° | 120.6° |
| C7 | N1 | C13 | 119.2° | 120.6° |
| N1 | C8 | C9 | 111.5° | 108.8° |
| C8 | N1 | C13 | 114.9° | 118.8° |
| N1 | C8 | H8 | 108.9° | 109.6° |
| N1 | C8 | H9 | 109.0° | 109.6° |
| C8 | C9 | C10 | 110.8° | 109.3° |
| C9 | C8 | H8 | 108.9° | 109.6° |
| C9 | C8 | H9 | 108.9° | 109.6° |
| C8 | C9 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.2° | 109.5° |
| C9 | C10 | C11 | 111.4° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.4° |
| C9 | C10 | H13 | 109.0° | 109.4° |
| C10 | C9 | H10 | 109.2° | 109.5° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C10 | C11 | C12 | 111.6° | 109.5° |
| C10 | C11 | C13 | 109.1° | 109.3° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C10 | C11 | H | 108.9° | 109.6° |
| C11 | C12 | N2 | 115.9° | 120.0° |
| C11 | C12 | O2 | 121.1° | 120.0° |
| C12 | C11 | C13 | 109.3° | 109.5° |
| C12 | C11 | H | 109.1° | 109.5° |
| N2 | C12 | O2 | 123.0° | 119.9° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C12 | N2 | H14 | 120.0° | 120.0° |
| C11 | C13 | N1 | 110.2° | 108.7° |
| C11 | C13 | H16 | 109.3° | 109.6° |
| C11 | C13 | H17 | 109.3° | 109.6° |
| C13 | C11 | H | 108.9° | 109.5° |
| N1 | C13 | H16 | 109.3° | 109.6° |
| N1 | C13 | H17 | 109.3° | 109.6° |
| H8 | C8 | H9 | 109.5° | 109.7° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.7° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| 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 | O | C1 | C2 | 5.0° | 0.0° |
| C | O | C1 | C6 | 174.3° | 179.7° |
| O | C | H2 | H1 | 120.0° | 119.9° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.3° | 179.7° |
| O | C1 | C2 | C3 | 179.1° | 180.0° |
| O | C1 | C6 | C5 | 179.1° | 179.7° |
| O | C1 | C6 | N | 5.0° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 0.8° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.4° | 0.6° |
| C2 | C1 | C6 | C5 | 1.6° | 0.0° |
| C2 | C1 | C6 | N | 174.4° | 180.0° |
| C1 | C2 | C3 | H5 | 178.6° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.0° | 0.6° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C2 | C3 | C4 | H6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | CL | 177.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.2° |
| C4 | C3 | C2 | H4 | 178.6° | 179.7° |
| C4 | C5 | CL | C6 | 178.7° | 180.0° |
| C4 | C5 | C6 | C1 | 2.1° | 0.0° |
| C4 | C5 | C6 | N | 173.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.1° | 180.0° |
| CL | C5 | C6 | C1 | 176.6° | 180.0° |
| CL | C5 | C6 | N | 7.5° | 0.0° |
| CL | C5 | C4 | H6 | 2.1° | 0.0° |
| C5 | C6 | C1 | N | 176.0° | 180.0° |
| C5 | C6 | N | C7 | 105.6° | 44.2° |
| C6 | C5 | C4 | H6 | 179.2° | 180.0° |
| C5 | C6 | N | H7 | 74.3° | 135.8° |
| C1 | C6 | N | C7 | 78.5° | 135.8° |
| C1 | C6 | N | H7 | 101.5° | 44.2° |
| C6 | C1 | C2 | H4 | 179.9° | 180.0° |
| C6 | N | C7 | H7 | 180.0° | 180.0° |
| C6 | N | C7 | O1 | 0.7° | 3.6° |
| C6 | N | C7 | N1 | 180.0° | 176.5° |
| N | C7 | O1 | N1 | 179.3° | 180.0° |
| N | C7 | N1 | C8 | 5.0° | 174.7° |
| N | C7 | N1 | C13 | 177.9° | 5.5° |
| O1 | C7 | N1 | C8 | 175.7° | 5.3° |
| O1 | C7 | N1 | C13 | 2.8° | 174.4° |
| O1 | C7 | N | H7 | 179.3° | 176.4° |
| C7 | N1 | C8 | C13 | 173.1° | 179.8° |
| C7 | N1 | C8 | C9 | 118.9° | 126.2° |
| C7 | N1 | C13 | C11 | 116.4° | 126.1° |
| C7 | N1 | C8 | H8 | 120.8° | 114.1° |
| C7 | N1 | C8 | H9 | 1.4° | 6.3° |
| C7 | N1 | C13 | H16 | 123.6° | 6.4° |
| C7 | N1 | C13 | H17 | 3.7° | 114.1° |
| N1 | C7 | N | H7 | 0.0° | 3.6° |
| N1 | C8 | C9 | H8 | 120.3° | 119.8° |
| N1 | C8 | C9 | H9 | 120.3° | 119.8° |
| N1 | C8 | C9 | C10 | 51.1° | 54.6° |
| C8 | N1 | C13 | C11 | 57.2° | 53.6° |
| N1 | C8 | H8 | H9 | 119.1° | 120.4° |
| C8 | N1 | C13 | H16 | 62.9° | 173.4° |
| C8 | N1 | C13 | H17 | 177.3° | 66.1° |
| N1 | C8 | C9 | H10 | 171.3° | 174.6° |
| N1 | C8 | C9 | H11 | 69.1° | 65.3° |
| C8 | C9 | C10 | H10 | 120.2° | 120.0° |
| C8 | C9 | C10 | H11 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 54.1° | 61.3° |
| C9 | C8 | N1 | C13 | 54.2° | 53.6° |
| C9 | C8 | H8 | H9 | 119.0° | 120.3° |
| C8 | C9 | C10 | H12 | 66.1° | 178.7° |
| C8 | C9 | C10 | H13 | 174.4° | 58.7° |
| C8 | C9 | H10 | H11 | 119.4° | 120.0° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 177.7° | 178.7° |
| C9 | C10 | C11 | C13 | 56.9° | 61.4° |
| C10 | C9 | C8 | H8 | 69.2° | 65.2° |
| C10 | C9 | C8 | H9 | 171.4° | 174.4° |
| C9 | C10 | H12 | H13 | 119.1° | 119.9° |
| C9 | C10 | C11 | H | 61.9° | 58.6° |
| C10 | C9 | H10 | H11 | 119.4° | 120.1° |
| C10 | C11 | C12 | C13 | 120.7° | 119.8° |
| C10 | C11 | C12 | H | 120.4° | 120.1° |
| C10 | C11 | C12 | N2 | 109.0° | 180.0° |
| C10 | C11 | C12 | O2 | 71.3° | 0.0° |
| C10 | C11 | C13 | H | 118.7° | 120.0° |
| C10 | C11 | C13 | N1 | 57.0° | 54.7° |
| C11 | C10 | H12 | H13 | 119.1° | 120.0° |
| C10 | C11 | C13 | H16 | 63.1° | 174.4° |
| C10 | C11 | C13 | H17 | 177.1° | 65.1° |
| C11 | C10 | C9 | H10 | 174.3° | 178.7° |
| C11 | C10 | C9 | H11 | 66.1° | 58.6° |
| C11 | C12 | N2 | O2 | 179.7° | 180.0° |
| C12 | C11 | C13 | H | 119.0° | 120.0° |
| C12 | C11 | C13 | N1 | 179.2° | 174.6° |
| C12 | C11 | C10 | H12 | 57.4° | 58.7° |
| C12 | C11 | C10 | H13 | 62.0° | 61.3° |
| C12 | C11 | C13 | H16 | 59.1° | 65.6° |
| C12 | C11 | C13 | H17 | 60.7° | 54.8° |
| C11 | C12 | N2 | H15 | 179.7° | 180.0° |
| C11 | C12 | N2 | H14 | 0.3° | 0.0° |
| N2 | C12 | C11 | C13 | 130.3° | 60.2° |
| C12 | N2 | H15 | H14 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 11.3° | 59.9° |
| O2 | C12 | C11 | C13 | 49.4° | 119.8° |
| O2 | C12 | N2 | H15 | 0.0° | 0.0° |
| O2 | C12 | N2 | H14 | 180.0° | 179.9° |
| O2 | C12 | C11 | H | 168.3° | 120.1° |
| C11 | C13 | N1 | H16 | 120.1° | 119.8° |
| C11 | C13 | N1 | H17 | 120.1° | 119.8° |
| C13 | C11 | C10 | H12 | 63.4° | 178.6° |
| C13 | C11 | C10 | H13 | 177.2° | 58.6° |
| C11 | C13 | H16 | H17 | 119.6° | 120.4° |
| C13 | N1 | C8 | H8 | 66.1° | 66.2° |
| C13 | N1 | C8 | H9 | 174.5° | 173.4° |
| N1 | C13 | H16 | H17 | 119.7° | 120.4° |
| N1 | C13 | C11 | H | 61.7° | 65.4° |
| H6 | C4 | C3 | H5 | 0.9° | 0.3° |
| H8 | C8 | C9 | H10 | 51.0° | 54.8° |
| H8 | C8 | C9 | H11 | 170.6° | 174.9° |
| H9 | C8 | C9 | H10 | 68.4° | 65.6° |
| H9 | C8 | C9 | H11 | 51.2° | 54.5° |
| H12 | C10 | C11 | H | 177.8° | 61.4° |
| H12 | C10 | C9 | H10 | 54.1° | 58.7° |
| H12 | C10 | C9 | H11 | 173.6° | 61.4° |
| H13 | C10 | C11 | H | 58.4° | 178.6° |
| H13 | C10 | C9 | H10 | 65.4° | 61.3° |
| H13 | C10 | C9 | H11 | 54.2° | 178.6° |
| H16 | C13 | C11 | H | 178.2° | 54.4° |
| H17 | C13 | C11 | H | 58.4° | 174.9° |
| H2 | C | H1 | H3 | 119.9° | 120.1° |
| H5 | C3 | C2 | H4 | 1.4° | 0.3° |
