A1BOQ
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 | 1.38Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.43Å | 1.44Å | |
| N | C3 | trip | 1.14Å | 1.14Å | |
| C2 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.32Å | |
| C14 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| N1 | C15 | sing | 1.47Å | 1.46Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | O | C1 | 117.3° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.4° | 109.5° |
| O | C1 | C2 | 119.4° | 120.1° |
| O | C1 | C7 | 119.0° | 120.2° |
| C1 | C2 | C3 | 121.8° | 120.2° |
| C1 | C2 | C4 | 118.6° | 119.6° |
| C2 | C1 | C7 | 121.6° | 119.7° |
| C2 | C3 | N | 177.5° | 179.9° |
| C3 | C2 | C4 | 119.4° | 120.1° |
| C2 | C4 | C5 | 120.4° | 119.9° |
| C2 | C4 | H4 | 119.8° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.3° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | C7 | 120.8° | 120.4° |
| C6 | C5 | H5 | 119.9° | 119.8° |
| C5 | C6 | H6 | 119.6° | 119.8° |
| C6 | C7 | C1 | 118.3° | 120.1° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C7 | C6 | H6 | 119.6° | 119.8° |
| C1 | C7 | C8 | 121.3° | 119.9° |
| C7 | C8 | C9 | 110.7° | 109.5° |
| C7 | C8 | H7 | 109.2° | 109.5° |
| C7 | C8 | H8 | 109.2° | 109.5° |
| C8 | C9 | O1 | 121.7° | 120.0° |
| C8 | C9 | N1 | 116.0° | 120.0° |
| C9 | C8 | H7 | 109.2° | 109.5° |
| C9 | C8 | H8 | 109.2° | 109.4° |
| O1 | C9 | N1 | 122.3° | 120.0° |
| C9 | N1 | C10 | 126.8° | 120.6° |
| C9 | N1 | C15 | 119.8° | 120.6° |
| N1 | C10 | C11 | 110.7° | 108.8° |
| C10 | N1 | C15 | 113.3° | 118.8° |
| N1 | C10 | H10 | 109.2° | 109.6° |
| N1 | C10 | H9 | 109.2° | 109.6° |
| C10 | C11 | C12 | 111.8° | 109.3° |
| C11 | C10 | H10 | 109.2° | 109.5° |
| C11 | C10 | H9 | 109.2° | 109.6° |
| C10 | C11 | H11 | 108.9° | 109.5° |
| C10 | C11 | H12 | 108.9° | 109.5° |
| C11 | C12 | C13 | 112.7° | 109.5° |
| C11 | C12 | H13 | 108.6° | 109.5° |
| C11 | C12 | H14 | 108.6° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C12 | C11 | H12 | 108.9° | 109.5° |
| C12 | C13 | C14 | 111.6° | 109.5° |
| C12 | C13 | C15 | 109.1° | 109.3° |
| C12 | C13 | H | 108.4° | 109.5° |
| C13 | C12 | H13 | 108.7° | 109.5° |
| C13 | C12 | H14 | 108.7° | 109.5° |
| C13 | C14 | N2 | 115.6° | 120.0° |
| C13 | C14 | O2 | 121.0° | 120.0° |
| C14 | C13 | C15 | 110.4° | 109.5° |
| C14 | C13 | H | 108.7° | 109.5° |
| N2 | C14 | O2 | 123.3° | 120.0° |
| C14 | N2 | H16 | 120.0° | 120.0° |
| C14 | N2 | H15 | 120.0° | 120.0° |
| C13 | C15 | N1 | 107.9° | 108.8° |
| C15 | C13 | H | 108.6° | 109.5° |
| C13 | C15 | H17 | 109.9° | 109.6° |
| C13 | C15 | H18 | 109.9° | 109.6° |
| N1 | C15 | H17 | 109.9° | 109.6° |
| N1 | C15 | H18 | 109.9° | 109.6° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H10 | C10 | H9 | 109.4° | 109.7° |
| H17 | C15 | H18 | 109.5° | 109.7° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.4° |
| H2 | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 85.3° | 90.0° |
| C | O | C1 | C7 | 94.5° | 90.5° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.1° |
| O | C | H2 | H1 | 119.9° | 120.1° |
| O | C1 | C2 | C7 | 179.9° | 179.5° |
| O | C1 | C2 | C3 | 6.7° | 0.5° |
| O | C1 | C2 | C4 | 179.1° | 180.0° |
| O | C1 | C7 | C6 | 178.8° | 179.7° |
| O | C1 | C7 | C8 | 0.4° | 0.2° |
| C1 | O | C | H3 | 180.0° | 179.9° |
| C1 | O | C | H2 | 60.0° | 60.1° |
| C1 | O | C | H1 | 60.0° | 59.9° |
| C1 | C2 | C3 | C4 | 174.1° | 179.5° |
| C1 | C2 | C3 | N | 9.0° | 29.7° |
| C1 | C2 | C4 | C5 | 2.1° | 0.5° |
| C2 | C1 | C7 | C6 | 1.0° | 0.2° |
| C2 | C1 | C7 | C8 | 179.7° | 179.7° |
| C1 | C2 | C4 | H4 | 177.9° | 179.7° |
| C3 | C2 | C4 | C5 | 172.2° | 180.0° |
| C3 | C2 | C1 | C7 | 173.1° | 180.0° |
| C3 | C2 | C4 | H4 | 7.8° | 0.2° |
| N | C3 | C2 | C4 | 165.1° | 150.8° |
| C2 | C4 | C5 | H4 | 180.0° | 179.8° |
| C2 | C4 | C5 | C6 | 1.2° | 0.3° |
| C4 | C2 | C1 | C7 | 1.0° | 0.5° |
| C2 | C4 | C5 | H5 | 178.8° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C1 | 2.0° | 0.1° |
| C5 | C6 | C7 | C8 | 178.7° | 180.0° |
| C6 | C5 | C4 | H4 | 178.8° | 180.0° |
| C6 | C7 | C1 | C8 | 179.3° | 179.9° |
| C6 | C7 | C8 | C9 | 81.9° | 95.0° |
| C7 | C6 | C5 | H5 | 179.1° | 180.0° |
| C6 | C7 | C8 | H7 | 157.9° | 25.0° |
| C6 | C7 | C8 | H8 | 38.3° | 145.0° |
| C1 | C7 | C8 | C9 | 97.4° | 85.0° |
| C1 | C7 | C6 | H6 | 178.0° | 180.0° |
| C1 | C7 | C8 | H7 | 22.8° | 155.0° |
| C1 | C7 | C8 | H8 | 142.4° | 34.9° |
| C7 | C8 | C9 | H7 | 120.2° | 120.0° |
| C7 | C8 | C9 | H8 | 120.2° | 120.0° |
| C7 | C8 | C9 | O1 | 3.0° | 0.1° |
| C7 | C8 | C9 | N1 | 177.4° | 180.0° |
| C8 | C7 | C6 | H6 | 1.2° | 0.1° |
| C7 | C8 | H7 | H8 | 119.4° | 120.0° |
| C8 | C9 | O1 | N1 | 179.5° | 179.9° |
| C8 | C9 | N1 | C10 | 5.6° | 0.1° |
| C8 | C9 | N1 | C15 | 169.9° | 179.8° |
| C9 | C8 | H7 | H8 | 119.4° | 120.0° |
| O1 | C9 | N1 | C10 | 173.9° | 180.0° |
| O1 | C9 | N1 | C15 | 10.6° | 0.3° |
| O1 | C9 | C8 | H7 | 117.2° | 119.9° |
| O1 | C9 | C8 | H8 | 123.3° | 120.0° |
| C9 | N1 | C10 | C15 | 175.8° | 179.7° |
| C9 | N1 | C10 | C11 | 116.4° | 126.1° |
| C9 | N1 | C15 | C13 | 111.0° | 126.1° |
| N1 | C9 | C8 | H7 | 62.4° | 60.0° |
| N1 | C9 | C8 | H8 | 57.2° | 60.0° |
| C9 | N1 | C10 | H10 | 123.4° | 114.1° |
| C9 | N1 | C10 | H9 | 3.8° | 6.3° |
| C9 | N1 | C15 | H17 | 129.2° | 6.3° |
| C9 | N1 | C15 | H18 | 8.7° | 114.1° |
| N1 | C10 | C11 | H10 | 120.2° | 119.7° |
| N1 | C10 | C11 | H9 | 120.2° | 119.8° |
| N1 | C10 | C11 | C12 | 49.0° | 54.6° |
| C10 | N1 | C15 | C13 | 65.1° | 53.6° |
| N1 | C10 | H10 | H9 | 119.5° | 120.3° |
| C10 | N1 | C15 | H17 | 54.7° | 173.4° |
| C10 | N1 | C15 | H18 | 175.2° | 66.2° |
| N1 | C10 | C11 | H11 | 169.3° | 174.6° |
| N1 | C10 | C11 | H12 | 71.4° | 65.3° |
| C10 | C11 | C12 | H11 | 120.3° | 120.0° |
| C10 | C11 | C12 | H12 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 48.0° | 61.3° |
| C11 | C10 | N1 | C15 | 59.4° | 53.6° |
| C11 | C10 | H10 | H9 | 119.4° | 120.4° |
| C10 | C11 | C12 | H13 | 72.5° | 178.6° |
| C10 | C11 | C12 | H14 | 168.5° | 58.7° |
| C10 | C11 | H11 | H12 | 118.9° | 120.1° |
| C11 | C12 | C13 | H13 | 120.5° | 120.0° |
| C11 | C12 | C13 | H14 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 175.6° | 178.7° |
| C11 | C12 | C13 | C15 | 53.4° | 61.3° |
| C12 | C11 | C10 | H10 | 71.2° | 65.1° |
| C12 | C11 | C10 | H9 | 169.2° | 174.5° |
| C11 | C12 | C13 | H | 64.7° | 58.6° |
| C11 | C12 | H13 | H14 | 118.5° | 120.0° |
| C12 | C11 | H11 | H12 | 118.9° | 120.0° |
| C12 | C13 | C14 | C15 | 121.5° | 119.9° |
| C12 | C13 | C14 | H | 119.5° | 120.1° |
| C12 | C13 | C14 | N2 | 112.6° | 179.9° |
| C12 | C13 | C14 | O2 | 66.5° | 0.1° |
| C12 | C13 | C15 | H | 118.0° | 120.0° |
| C12 | C13 | C15 | N1 | 60.0° | 54.6° |
| C12 | C13 | C15 | H17 | 59.8° | 174.4° |
| C12 | C13 | C15 | H18 | 179.7° | 65.1° |
| C13 | C12 | H13 | H14 | 118.5° | 120.0° |
| C13 | C12 | C11 | H11 | 168.3° | 178.7° |
| C13 | C12 | C11 | H12 | 72.4° | 58.6° |
| C13 | C14 | N2 | O2 | 179.1° | 180.0° |
| C14 | C13 | C15 | H | 119.0° | 120.1° |
| C14 | C13 | C15 | N1 | 177.1° | 174.6° |
| C14 | C13 | C15 | H17 | 63.2° | 65.6° |
| C14 | C13 | C15 | H18 | 57.3° | 54.8° |
| C13 | C14 | N2 | H16 | 179.1° | 0.1° |
| C13 | C14 | N2 | H15 | 0.9° | 180.0° |
| C14 | C13 | C12 | H13 | 55.1° | 58.6° |
| C14 | C13 | C12 | H14 | 63.9° | 61.3° |
| N2 | C14 | C13 | C15 | 125.9° | 60.0° |
| N2 | C14 | C13 | H | 6.9° | 60.0° |
| C14 | N2 | H16 | H15 | 180.0° | 179.9° |
| O2 | C14 | C13 | C15 | 55.0° | 120.0° |
| O2 | C14 | C13 | H | 174.0° | 120.0° |
| O2 | C14 | N2 | H16 | 0.0° | 179.9° |
| O2 | C14 | N2 | H15 | 180.0° | 0.0° |
| C13 | C15 | N1 | H17 | 119.8° | 119.8° |
| C13 | C15 | N1 | H18 | 119.8° | 119.7° |
| C13 | C15 | H17 | H18 | 120.8° | 120.3° |
| C15 | C13 | C12 | H13 | 67.1° | 178.6° |
| C15 | C13 | C12 | H14 | 173.9° | 58.7° |
| C15 | N1 | C10 | H10 | 60.8° | 66.2° |
| C15 | N1 | C10 | H9 | 179.6° | 173.5° |
| N1 | C15 | C13 | H | 58.0° | 65.3° |
| N1 | C15 | H17 | H18 | 120.7° | 120.4° |
| H4 | C4 | C5 | H5 | 1.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.9° | 0.0° |
| H10 | C10 | C11 | H11 | 49.1° | 54.9° |
| H10 | C10 | C11 | H12 | 168.4° | 174.9° |
| H9 | C10 | C11 | H11 | 70.5° | 65.6° |
| H9 | C10 | C11 | H12 | 48.8° | 54.5° |
| H | C13 | C15 | H17 | 177.8° | 54.5° |
| H | C13 | C15 | H18 | 61.7° | 174.9° |
| H | C13 | C12 | H13 | 174.8° | 61.4° |
| H | C13 | C12 | H14 | 55.8° | 178.6° |
| H13 | C12 | C11 | H11 | 47.8° | 58.7° |
| H13 | C12 | C11 | H12 | 167.1° | 61.4° |
| H14 | C12 | C11 | H11 | 71.2° | 61.3° |
| H14 | C12 | C11 | H12 | 48.1° | 178.6° |
| H3 | C | H2 | H1 | 120.0° | 119.9° |
