AWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N1 | sing | 1.47Å | 1.49Å | |
| C13 | N1 | sing | 1.47Å | 1.49Å | |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | C9 | sing | 1.36Å | 1.35Å | |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.51Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C2 | sing | 1.46Å | 1.47Å | |
| C10 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | O2 | sing | 1.35Å | 1.41Å | |
| C2 | C3 | doub | 1.36Å | 1.38Å | |
| C3 | C4 | sing | 1.41Å | 1.46Å | |
| O2 | C4 | sing | 1.34Å | 1.37Å | |
| C4 | O1 | doub | 1.22Å | 1.20Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N1 | C13 | 111.5° | 111.0° |
| C12 | N1 | C11 | 113.3° | 111.0° |
| N1 | C12 | H13 | 109.5° | 109.5° |
| N1 | C12 | H14 | 109.5° | 109.5° |
| N1 | C12 | H15 | 109.4° | 109.5° |
| C13 | N1 | C11 | 113.2° | 111.0° |
| N1 | C13 | H4 | 109.5° | 109.5° |
| N1 | C13 | H5 | 109.5° | 109.4° |
| N1 | C13 | H6 | 109.5° | 109.5° |
| C7 | C8 | C9 | 120.0° | 120.4° |
| C8 | C7 | C6 | 120.7° | 119.8° |
| C8 | C7 | H2 | 119.6° | 120.1° |
| C7 | C8 | H3 | 120.0° | 119.8° |
| C8 | C9 | O3 | 118.8° | 119.7° |
| C8 | C9 | C10 | 121.0° | 120.6° |
| C9 | C8 | H3 | 120.0° | 119.8° |
| O3 | C9 | C10 | 120.1° | 119.7° |
| C9 | O3 | H16 | 109.5° | 114.0° |
| C7 | C6 | C5 | 118.8° | 120.1° |
| C7 | C6 | C2 | 123.7° | 121.0° |
| C6 | C7 | H2 | 119.6° | 120.2° |
| N1 | C11 | C10 | 115.7° | 109.5° |
| N1 | C11 | H11 | 107.9° | 109.5° |
| N1 | C11 | H12 | 107.9° | 109.5° |
| C9 | C10 | C5 | 118.0° | 119.7° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C5 | C6 | C2 | 117.5° | 119.0° |
| C6 | C5 | C10 | 121.4° | 119.4° |
| C6 | C5 | O2 | 122.2° | 119.9° |
| C6 | C2 | C1 | 122.0° | 120.9° |
| C6 | C2 | C3 | 118.8° | 118.2° |
| C5 | C10 | C11 | 121.6° | 120.1° |
| C10 | C5 | O2 | 116.4° | 120.7° |
| C10 | C11 | H11 | 107.9° | 109.5° |
| C10 | C11 | H12 | 107.9° | 109.4° |
| C1 | C2 | C3 | 119.2° | 120.9° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C5 | O2 | C4 | 120.9° | 121.5° |
| C2 | C3 | C4 | 122.6° | 119.8° |
| C2 | C3 | H10 | 118.7° | 120.1° |
| C3 | C4 | O2 | 117.7° | 121.7° |
| C3 | C4 | O1 | 125.5° | 119.1° |
| C4 | C3 | H10 | 118.7° | 120.1° |
| O2 | C4 | O1 | 116.8° | 119.2° |
| H4 | C13 | H5 | 109.4° | 109.5° |
| H4 | C13 | H6 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H13 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N1 | C13 | C11 | 129.2° | 124.0° |
| C12 | N1 | C11 | C10 | 62.3° | 66.0° |
| C12 | N1 | C13 | H4 | 180.0° | 176.1° |
| C12 | N1 | C13 | H5 | 60.0° | 56.0° |
| C12 | N1 | C13 | H6 | 60.0° | 64.0° |
| C12 | N1 | C11 | H11 | 176.8° | 173.9° |
| C12 | N1 | C11 | H12 | 58.6° | 54.0° |
| N1 | C12 | H13 | H14 | 120.0° | 120.0° |
| N1 | C12 | H13 | H15 | 120.0° | 120.1° |
| N1 | C12 | H14 | H15 | 120.0° | 120.0° |
| C13 | N1 | C11 | C10 | 66.0° | 170.0° |
| N1 | C13 | H4 | H5 | 120.0° | 120.0° |
| N1 | C13 | H4 | H6 | 120.0° | 120.0° |
| N1 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | N1 | C11 | H11 | 54.9° | 49.9° |
| C13 | N1 | C11 | H12 | 173.1° | 70.0° |
| C13 | N1 | C12 | H13 | 180.0° | 63.9° |
| C13 | N1 | C12 | H14 | 60.0° | 56.0° |
| C13 | N1 | C12 | H15 | 60.0° | 176.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | O3 | 179.7° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | C2 | 180.0° | 179.7° |
| C8 | C9 | O3 | C10 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.6° | 0.0° |
| C8 | C9 | C10 | C5 | 1.0° | 0.0° |
| C8 | C9 | C10 | C11 | 179.0° | 180.0° |
| C9 | C8 | C7 | H2 | 179.4° | 180.0° |
| C8 | C9 | O3 | H16 | 180.0° | 90.0° |
| O3 | C9 | C10 | C5 | 178.8° | 179.9° |
| O3 | C9 | C10 | C11 | 0.8° | 0.0° |
| O3 | C9 | C8 | H3 | 0.3° | 0.0° |
| C7 | C6 | C5 | C2 | 179.5° | 179.7° |
| C7 | C6 | C5 | C10 | 0.5° | 0.1° |
| C7 | C6 | C2 | C1 | 0.7° | 0.3° |
| C7 | C6 | C5 | O2 | 179.8° | 180.0° |
| C7 | C6 | C2 | C3 | 179.4° | 180.0° |
| C6 | C7 | C8 | H3 | 179.4° | 180.0° |
| N1 | C11 | C10 | C9 | 87.6° | 89.9° |
| N1 | C11 | C10 | C5 | 94.4° | 90.0° |
| N1 | C11 | C10 | H11 | 120.9° | 120.1° |
| N1 | C11 | C10 | H12 | 120.9° | 120.0° |
| C11 | N1 | C13 | H4 | 50.8° | 60.0° |
| C11 | N1 | C13 | H5 | 69.2° | 180.0° |
| C11 | N1 | C13 | H6 | 170.8° | 60.0° |
| N1 | C11 | H11 | H12 | 117.2° | 120.0° |
| C11 | N1 | C12 | H13 | 50.8° | 60.1° |
| C11 | N1 | C12 | H14 | 170.8° | 180.0° |
| C11 | N1 | C12 | H15 | 69.2° | 60.0° |
| C9 | C10 | C5 | C6 | 1.2° | 0.1° |
| C9 | C10 | C5 | C11 | 178.0° | 180.0° |
| C9 | C10 | C5 | O2 | 179.5° | 180.0° |
| C10 | C9 | C8 | H3 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 151.4° | 150.0° |
| C9 | C10 | C11 | H12 | 33.3° | 30.1° |
| C10 | C9 | O3 | H16 | 0.2° | 90.0° |
| C6 | C5 | C10 | O2 | 179.4° | 180.0° |
| C6 | C5 | C10 | C11 | 179.2° | 180.0° |
| C5 | C6 | C2 | C1 | 179.8° | 180.0° |
| C5 | C6 | C2 | C3 | 0.2° | 0.3° |
| C6 | C5 | O2 | C4 | 2.9° | 0.0° |
| C5 | C6 | C7 | H2 | 179.6° | 180.0° |
| C2 | C6 | C5 | C10 | 179.1° | 179.7° |
| C6 | C2 | C1 | C3 | 180.0° | 179.7° |
| C2 | C6 | C5 | O2 | 0.2° | 0.3° |
| C6 | C2 | C3 | C4 | 3.5° | 0.0° |
| C2 | C6 | C7 | H2 | 0.0° | 0.3° |
| C6 | C2 | C1 | H7 | 180.0° | 90.0° |
| C6 | C2 | C1 | H8 | 60.0° | 149.9° |
| C6 | C2 | C1 | H9 | 60.0° | 30.0° |
| C6 | C2 | C3 | H10 | 176.5° | 179.9° |
| C10 | C5 | O2 | C4 | 177.8° | 180.0° |
| C5 | C10 | C11 | H11 | 26.5° | 30.1° |
| C5 | C10 | C11 | H12 | 144.7° | 150.0° |
| C11 | C10 | C5 | O2 | 1.5° | 0.0° |
| C10 | C11 | H11 | H12 | 117.1° | 119.9° |
| C1 | C2 | C3 | C4 | 176.4° | 179.7° |
| C2 | C1 | H7 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 3.6° | 0.4° |
| C5 | O2 | C4 | C3 | 6.0° | 0.3° |
| C5 | O2 | C4 | O1 | 174.1° | 180.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | O2 | 6.5° | 0.2° |
| C2 | C3 | C4 | O1 | 173.6° | 179.9° |
| C3 | C2 | C1 | H7 | 0.0° | 90.3° |
| C3 | C2 | C1 | H8 | 120.0° | 29.8° |
| C3 | C2 | C1 | H9 | 120.0° | 149.7° |
| C3 | C4 | O2 | O1 | 179.9° | 179.7° |
| O2 | C4 | C3 | H10 | 173.5° | 179.7° |
| O1 | C4 | C3 | H10 | 6.4° | 0.1° |
| H2 | C7 | C8 | H3 | 0.6° | 0.0° |
| H4 | C13 | H5 | H6 | 119.9° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
