AWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | doub | 1.22Å | 1.23Å | |
| C11 | N2 | sing | 1.35Å | 1.34Å | |
| C11 | N1 | sing | 1.34Å | 1.37Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | doub | 1.30Å | 1.35Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C5 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.33Å | |
| C10 | C12 | sing | 1.48Å | 1.53Å | |
| O4 | C12 | doub | 1.21Å | 1.25Å | |
| C12 | O3 | sing | 1.35Å | 1.25Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | N2 | 122.9° | 119.3° |
| O2 | C11 | N1 | 120.3° | 119.4° |
| N2 | C11 | N1 | 116.8° | 121.3° |
| C11 | N2 | C8 | 125.6° | 120.2° |
| C11 | N2 | H11 | 117.2° | 119.9° |
| C11 | N1 | C10 | 123.2° | 121.8° |
| N2 | C8 | C9 | 109.2° | 109.1° |
| N2 | C8 | C5 | 111.5° | 109.6° |
| N2 | C8 | H4 | 108.8° | 109.6° |
| C8 | N2 | H11 | 117.2° | 119.9° |
| N1 | C10 | C9 | 119.8° | 120.6° |
| N1 | C10 | C12 | 117.8° | 119.7° |
| C9 | C8 | C5 | 110.6° | 109.5° |
| C8 | C9 | C10 | 122.4° | 109.2° |
| C9 | C8 | H4 | 108.4° | 109.5° |
| C8 | C9 | H9 | 106.1° | 109.5° |
| C8 | C9 | H10 | 106.1° | 109.5° |
| C8 | C5 | C6 | 122.5° | 120.0° |
| C8 | C5 | C4 | 119.8° | 119.9° |
| C5 | C8 | H4 | 108.2° | 109.5° |
| C9 | C10 | C12 | 122.3° | 119.7° |
| C10 | C9 | H9 | 106.2° | 109.5° |
| C10 | C9 | H10 | 106.1° | 109.5° |
| C10 | C12 | O4 | 115.9° | 120.0° |
| C10 | C12 | O3 | 116.6° | 120.0° |
| O4 | C12 | O3 | 127.5° | 120.0° |
| C12 | O3 | H12 | 109.5° | 117.0° |
| C6 | C5 | C4 | 117.7° | 120.1° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | H2 | 119.3° | 120.0° |
| C5 | C4 | C3 | 121.8° | 120.0° |
| C5 | C4 | H1 | 119.1° | 120.0° |
| C6 | C7 | C2 | 120.1° | 120.0° |
| C7 | C6 | H2 | 119.4° | 120.0° |
| C6 | C7 | H3 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C3 | C4 | H1 | 119.1° | 120.0° |
| C4 | C3 | H8 | 120.1° | 120.0° |
| C7 | C2 | C3 | 119.4° | 119.8° |
| C7 | C2 | O1 | 117.2° | 120.1° |
| C2 | C7 | H3 | 119.9° | 120.0° |
| C3 | C2 | O1 | 123.4° | 120.1° |
| C2 | C3 | H8 | 120.1° | 120.0° |
| C2 | O1 | C1 | 119.6° | 117.0° |
| O1 | C1 | H5 | 109.5° | 109.4° |
| O1 | C1 | H6 | 109.4° | 109.5° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | N2 | N1 | 179.8° | 180.0° |
| O2 | C11 | N2 | C8 | 179.8° | 175.3° |
| O2 | C11 | N1 | C10 | 165.5° | 165.1° |
| O2 | C11 | N2 | H11 | 0.2° | 4.7° |
| C11 | N2 | C8 | H11 | 180.0° | 180.0° |
| N2 | C11 | N1 | C10 | 14.4° | 14.9° |
| C11 | N2 | C8 | C9 | 13.1° | 35.6° |
| C11 | N2 | C8 | C5 | 109.4° | 155.5° |
| C11 | N2 | C8 | H4 | 131.3° | 84.4° |
| N1 | C11 | N2 | C8 | 0.0° | 4.6° |
| C11 | N1 | C10 | C9 | 12.8° | 1.2° |
| C11 | N1 | C10 | C12 | 167.3° | 178.9° |
| N1 | C11 | N2 | H11 | 180.0° | 175.3° |
| N2 | C8 | C9 | C5 | 123.1° | 119.9° |
| N2 | C8 | C9 | H4 | 118.4° | 120.0° |
| N2 | C8 | C5 | H4 | 119.6° | 120.2° |
| N2 | C8 | C9 | C10 | 14.6° | 46.2° |
| N2 | C8 | C5 | C6 | 30.2° | 140.3° |
| N2 | C8 | C5 | C4 | 149.8° | 39.7° |
| N2 | C8 | C9 | H9 | 107.2° | 166.0° |
| N2 | C8 | C9 | H10 | 136.4° | 73.7° |
| N1 | C10 | C9 | C8 | 3.1° | 32.4° |
| N1 | C10 | C9 | C12 | 179.8° | 180.0° |
| N1 | C10 | C12 | O4 | 6.2° | 180.0° |
| N1 | C10 | C12 | O3 | 173.0° | 0.0° |
| N1 | C10 | C9 | H9 | 118.7° | 152.3° |
| N1 | C10 | C9 | H10 | 124.9° | 87.5° |
| C9 | C8 | C5 | H4 | 118.6° | 120.1° |
| C8 | C9 | C10 | H9 | 121.8° | 119.9° |
| C8 | C9 | C10 | H10 | 121.8° | 119.9° |
| C8 | C9 | C10 | C12 | 176.7° | 147.7° |
| C9 | C8 | C5 | C6 | 91.6° | 100.0° |
| C9 | C8 | C5 | C4 | 88.4° | 80.0° |
| C8 | C9 | H9 | H10 | 114.2° | 120.1° |
| C9 | C8 | N2 | H11 | 166.9° | 144.4° |
| C5 | C8 | C9 | C10 | 108.5° | 166.1° |
| C8 | C5 | C6 | C4 | 180.0° | 180.0° |
| C8 | C5 | C6 | C7 | 179.9° | 179.9° |
| C8 | C5 | C4 | C3 | 179.9° | 180.0° |
| C8 | C5 | C4 | H1 | 0.1° | 0.4° |
| C8 | C5 | C6 | H2 | 0.2° | 0.0° |
| C5 | C8 | C9 | H9 | 129.7° | 74.0° |
| C5 | C8 | C9 | H10 | 13.3° | 46.2° |
| C5 | C8 | N2 | H11 | 70.5° | 24.5° |
| C9 | C10 | C12 | O4 | 173.9° | 0.0° |
| C9 | C10 | C12 | O3 | 6.8° | 179.9° |
| C10 | C9 | C8 | H4 | 133.1° | 73.9° |
| C10 | C9 | H9 | H10 | 114.2° | 120.1° |
| C10 | C12 | O4 | O3 | 179.2° | 180.0° |
| C12 | C10 | C9 | H9 | 61.5° | 27.8° |
| C12 | C10 | C9 | H10 | 54.9° | 92.4° |
| C10 | C12 | O3 | H12 | 179.1° | 180.0° |
| O4 | C12 | O3 | H12 | 0.0° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C6 | C5 | C8 | H4 | 149.8° | 20.1° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C4 | C5 | C8 | H4 | 30.2° | 159.9° |
| C5 | C4 | C3 | H8 | 179.3° | 179.7° |
| C6 | C7 | C2 | H3 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.9° | 0.0° |
| C6 | C7 | C2 | O1 | 179.4° | 179.9° |
| C4 | C3 | C2 | C7 | 1.1° | 0.1° |
| C4 | C3 | C2 | H8 | 180.0° | 179.8° |
| C4 | C3 | C2 | O1 | 179.5° | 180.0° |
| C7 | C2 | C3 | O1 | 178.4° | 179.9° |
| C7 | C2 | O1 | C1 | 155.1° | 180.0° |
| C2 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | C2 | C3 | H8 | 178.9° | 179.7° |
| C3 | C2 | O1 | C1 | 26.5° | 0.1° |
| C2 | C3 | C4 | H1 | 179.3° | 179.7° |
| C3 | C2 | C7 | H3 | 179.1° | 180.0° |
| O1 | C2 | C7 | H3 | 0.6° | 0.1° |
| C2 | O1 | C1 | H5 | 180.0° | 180.0° |
| C2 | O1 | C1 | H6 | 60.0° | 60.1° |
| C2 | O1 | C1 | H7 | 60.0° | 60.0° |
| O1 | C2 | C3 | H8 | 0.5° | 0.2° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| O1 | C1 | H5 | H7 | 120.0° | 120.0° |
| O1 | C1 | H6 | H7 | 120.0° | 120.1° |
| H1 | C4 | C3 | H8 | 0.8° | 0.1° |
| H2 | C6 | C7 | H3 | 0.3° | 0.0° |
| H4 | C8 | C9 | H9 | 11.3° | 46.0° |
| H4 | C8 | C9 | H10 | 105.2° | 166.2° |
| H4 | C8 | N2 | H11 | 48.7° | 95.7° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
