UAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| O2 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | N1 | sing | 1.35Å | 1.37Å | |
| C5 | N2 | sing | 1.35Å | 1.32Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N1 | C11 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C10 | C9 | 109.4° | 108.4° |
| C10 | O2 | C7 | 106.4° | 109.5° |
| O2 | C10 | H9 | 125.3° | 125.8° |
| C10 | C9 | C8 | 106.3° | 106.8° |
| C10 | C9 | H8 | 126.8° | 126.6° |
| C9 | C10 | H9 | 125.3° | 125.8° |
| O2 | C7 | C8 | 110.9° | 108.4° |
| O2 | C7 | C6 | 116.9° | 125.8° |
| O1 | C5 | N1 | 121.2° | 120.0° |
| O1 | C5 | N2 | 122.1° | 120.0° |
| C9 | C8 | C7 | 107.0° | 106.8° |
| C9 | C8 | H7 | 126.5° | 126.6° |
| C8 | C9 | H8 | 126.9° | 126.6° |
| C8 | C7 | C6 | 132.2° | 125.8° |
| C7 | C8 | H7 | 126.5° | 126.6° |
| C7 | C6 | N2 | 112.0° | 109.4° |
| C7 | C6 | H3 | 108.8° | 109.4° |
| C7 | C6 | H4 | 108.9° | 109.5° |
| C3 | C4 | N1 | 111.4° | 108.7° |
| C4 | C3 | C2 | 110.3° | 109.3° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.6° |
| C4 | C3 | H13 | 109.3° | 109.5° |
| C4 | C3 | H14 | 109.3° | 109.5° |
| C4 | N1 | C5 | 118.1° | 120.6° |
| C4 | N1 | C11 | 118.1° | 118.8° |
| N1 | C4 | H1 | 109.0° | 109.6° |
| N1 | C4 | H2 | 109.0° | 109.6° |
| N1 | C5 | N2 | 116.6° | 120.0° |
| C5 | N1 | C11 | 123.4° | 120.6° |
| C5 | N2 | C6 | 122.5° | 120.0° |
| C5 | N2 | H12 | 118.7° | 120.0° |
| N2 | C6 | H3 | 108.9° | 109.5° |
| N2 | C6 | H4 | 108.9° | 109.4° |
| C6 | N2 | H12 | 118.7° | 120.0° |
| C3 | C2 | C1 | 111.6° | 109.5° |
| C3 | C2 | C12 | 107.5° | 109.5° |
| C2 | C3 | H13 | 109.3° | 109.5° |
| C2 | C3 | H14 | 109.3° | 109.5° |
| C3 | C2 | H18 | 108.3° | 109.5° |
| N1 | C11 | C12 | 116.1° | 108.8° |
| N1 | C11 | H5 | 107.8° | 109.6° |
| N1 | C11 | H6 | 107.8° | 109.7° |
| C1 | C2 | C12 | 112.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C1 | C2 | H18 | 108.3° | 109.4° |
| C2 | C12 | C11 | 114.4° | 109.3° |
| C2 | C12 | H10 | 108.2° | 109.4° |
| C2 | C12 | H11 | 108.2° | 109.5° |
| C12 | C2 | H18 | 108.4° | 109.4° |
| C12 | C11 | H5 | 107.8° | 109.6° |
| C12 | C11 | H6 | 107.8° | 109.6° |
| C11 | C12 | H10 | 108.2° | 109.5° |
| C11 | C12 | H11 | 108.2° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.6° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C9 | H9 | 180.0° | 179.5° |
| O2 | C10 | C9 | C8 | 0.3° | 0.3° |
| C10 | O2 | C7 | C8 | 0.7° | 0.5° |
| C10 | O2 | C7 | C6 | 179.8° | 179.8° |
| O2 | C10 | C9 | H8 | 179.7° | 179.8° |
| C9 | C10 | O2 | C7 | 0.2° | 0.5° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H7 | 179.2° | 179.9° |
| O2 | C7 | C8 | C9 | 0.9° | 0.3° |
| O2 | C7 | C8 | C6 | 178.9° | 179.7° |
| O2 | C7 | C6 | N2 | 122.0° | 90.3° |
| O2 | C7 | C6 | H3 | 1.6° | 29.7° |
| O2 | C7 | C6 | H4 | 117.6° | 149.7° |
| O2 | C7 | C8 | H7 | 179.1° | 179.8° |
| C7 | O2 | C10 | H9 | 179.8° | 180.0° |
| O1 | C5 | N1 | C4 | 2.2° | 5.3° |
| O1 | C5 | N1 | N2 | 177.5° | 179.9° |
| O1 | C5 | N2 | C6 | 15.1° | 5.0° |
| O1 | C5 | N1 | C11 | 174.5° | 174.8° |
| O1 | C5 | N2 | H12 | 164.9° | 175.1° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 179.7° | 179.8° |
| C8 | C7 | C6 | N2 | 59.2° | 90.0° |
| C8 | C7 | C6 | H3 | 179.5° | 150.0° |
| C8 | C7 | C6 | H4 | 61.2° | 30.0° |
| C7 | C8 | C9 | H8 | 179.3° | 180.0° |
| C7 | C6 | N2 | C5 | 96.3° | 179.9° |
| C7 | C6 | N2 | H3 | 120.4° | 120.0° |
| C7 | C6 | N2 | H4 | 120.4° | 120.0° |
| C7 | C6 | H3 | H4 | 118.9° | 120.0° |
| C6 | C7 | C8 | H7 | 0.1° | 0.1° |
| C7 | C6 | N2 | H12 | 83.6° | 0.1° |
| C3 | C4 | N1 | H1 | 120.3° | 119.7° |
| C3 | C4 | N1 | H2 | 120.3° | 119.8° |
| C3 | C4 | N1 | C5 | 145.8° | 126.5° |
| C4 | C3 | C2 | H13 | 120.1° | 120.0° |
| C4 | C3 | C2 | H14 | 120.1° | 120.0° |
| C3 | C4 | N1 | C11 | 41.4° | 53.6° |
| C4 | C3 | C2 | C1 | 171.5° | 178.6° |
| C4 | C3 | C2 | C12 | 64.7° | 61.3° |
| C3 | C4 | H1 | H2 | 119.1° | 120.3° |
| C4 | C3 | H13 | H14 | 119.6° | 120.1° |
| C4 | C3 | C2 | H18 | 52.3° | 58.7° |
| C4 | N1 | C5 | C11 | 172.4° | 179.9° |
| C4 | N1 | C5 | N2 | 175.3° | 174.8° |
| N1 | C4 | C3 | C2 | 59.7° | 54.6° |
| C4 | N1 | C11 | C12 | 29.4° | 53.7° |
| N1 | C4 | H1 | H2 | 119.1° | 120.5° |
| C4 | N1 | C11 | H5 | 150.4° | 66.1° |
| C4 | N1 | C11 | H6 | 91.5° | 173.5° |
| N1 | C4 | C3 | H13 | 179.8° | 174.6° |
| N1 | C4 | C3 | H14 | 60.5° | 65.3° |
| N1 | C5 | N2 | C6 | 167.5° | 175.0° |
| C5 | N1 | C11 | C12 | 158.2° | 126.5° |
| C5 | N1 | C4 | H1 | 25.5° | 113.8° |
| C5 | N1 | C4 | H2 | 93.9° | 6.7° |
| C5 | N1 | C11 | H5 | 37.3° | 113.8° |
| C5 | N1 | C11 | H6 | 80.8° | 6.6° |
| N1 | C5 | N2 | H12 | 12.6° | 4.9° |
| C5 | N2 | C6 | H12 | 180.0° | 179.9° |
| N2 | C5 | N1 | C11 | 2.9° | 5.1° |
| C5 | N2 | C6 | H3 | 24.0° | 60.0° |
| C5 | N2 | C6 | H4 | 143.3° | 60.1° |
| N2 | C6 | H3 | H4 | 118.9° | 120.0° |
| C3 | C2 | C1 | C12 | 121.0° | 120.1° |
| C3 | C2 | C1 | H18 | 119.2° | 120.0° |
| C3 | C2 | C12 | H18 | 116.9° | 120.0° |
| C3 | C2 | C12 | C11 | 51.9° | 61.3° |
| C2 | C3 | C4 | H1 | 180.0° | 65.2° |
| C2 | C3 | C4 | H2 | 60.6° | 174.4° |
| C3 | C2 | C12 | H10 | 172.6° | 58.6° |
| C3 | C2 | C12 | H11 | 68.8° | 178.7° |
| C2 | C3 | H13 | H14 | 119.6° | 120.0° |
| C3 | C2 | C1 | H15 | 180.0° | 60.0° |
| C3 | C2 | C1 | H16 | 60.0° | 180.0° |
| C3 | C2 | C1 | H17 | 60.0° | 60.0° |
| N1 | C11 | C12 | C2 | 35.1° | 54.6° |
| N1 | C11 | C12 | H5 | 121.0° | 119.8° |
| N1 | C11 | C12 | H6 | 120.9° | 119.9° |
| C11 | N1 | C4 | H1 | 161.7° | 66.1° |
| C11 | N1 | C4 | H2 | 78.9° | 173.4° |
| N1 | C11 | H5 | H6 | 117.0° | 120.5° |
| N1 | C11 | C12 | H10 | 155.8° | 65.3° |
| N1 | C11 | C12 | H11 | 85.7° | 174.6° |
| C1 | C2 | C12 | H18 | 119.8° | 119.9° |
| C1 | C2 | C12 | C11 | 175.2° | 178.6° |
| C1 | C2 | C12 | H10 | 64.1° | 61.5° |
| C1 | C2 | C12 | H11 | 54.5° | 58.6° |
| C1 | C2 | C3 | H13 | 51.3° | 58.6° |
| C1 | C2 | C3 | H14 | 68.4° | 61.4° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 119.9° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C12 | C11 | H10 | 120.7° | 119.9° |
| C2 | C12 | C11 | H11 | 120.7° | 120.0° |
| C2 | C12 | C11 | H5 | 156.0° | 65.2° |
| C2 | C12 | C11 | H6 | 85.9° | 174.5° |
| C2 | C12 | H10 | H11 | 117.8° | 120.1° |
| C12 | C2 | C3 | H13 | 175.2° | 178.7° |
| C12 | C2 | C3 | H14 | 55.4° | 58.6° |
| C12 | C2 | C1 | H15 | 59.0° | 60.1° |
| C12 | C2 | C1 | H16 | 179.0° | 59.9° |
| C12 | C2 | C1 | H17 | 61.0° | 179.9° |
| C12 | C11 | H5 | H6 | 117.0° | 120.3° |
| C11 | C12 | H10 | H11 | 117.7° | 120.2° |
| C11 | C12 | C2 | H18 | 65.0° | 58.7° |
| H1 | C4 | C3 | H13 | 59.9° | 54.8° |
| H1 | C4 | C3 | H14 | 59.9° | 174.9° |
| H2 | C4 | C3 | H13 | 59.5° | 65.6° |
| H2 | C4 | C3 | H14 | 179.3° | 54.5° |
| H3 | C6 | N2 | H12 | 156.0° | 119.9° |
| H4 | C6 | N2 | H12 | 36.8° | 120.0° |
| H5 | C11 | C12 | H10 | 83.3° | 175.0° |
| H5 | C11 | C12 | H11 | 35.3° | 54.8° |
| H6 | C11 | C12 | H10 | 34.8° | 54.7° |
| H6 | C11 | C12 | H11 | 153.4° | 65.5° |
| H7 | C8 | C9 | H8 | 0.7° | 0.0° |
| H8 | C9 | C10 | H9 | 0.3° | 0.3° |
| H10 | C12 | C2 | H18 | 55.7° | 178.6° |
| H11 | C12 | C2 | H18 | 174.3° | 61.3° |
| H13 | C3 | C2 | H18 | 67.8° | 61.3° |
| H14 | C3 | C2 | H18 | 172.4° | 178.6° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H15 | C1 | C2 | H18 | 60.8° | 179.9° |
| H16 | C1 | C2 | H18 | 59.2° | 60.1° |
| H17 | C1 | C2 | H18 | 179.2° | 60.0° |
