W1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C11 | doub | 1.21Å | 1.21Å | |
| N2 | C11 | sing | 1.34Å | 1.36Å | |
| N2 | C12 | sing | 1.34Å | 1.40Å | |
| O2 | C12 | doub | 1.21Å | 1.21Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C12 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | N1 | sing | 1.47Å | 1.44Å | |
| O1 | C7 | doub | 1.22Å | 1.24Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| F1 | C6 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.37Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C11 | N2 | 121.2° | 119.3° |
| O3 | C11 | C10 | 122.3° | 119.3° |
| C11 | N2 | C12 | 127.2° | 122.6° |
| N2 | C11 | C10 | 116.4° | 121.4° |
| C11 | N2 | H8 | 116.4° | 118.7° |
| N2 | C12 | O2 | 122.0° | 119.4° |
| N2 | C12 | C8 | 116.9° | 121.2° |
| C12 | N2 | H8 | 116.4° | 118.7° |
| O2 | C12 | C8 | 121.2° | 119.4° |
| C11 | C10 | C9 | 113.1° | 109.2° |
| C11 | C10 | H11 | 108.5° | 109.5° |
| C11 | C10 | H12 | 108.5° | 109.5° |
| C12 | C8 | C9 | 111.8° | 109.2° |
| C12 | C8 | N1 | 109.9° | 109.5° |
| C12 | C8 | H6 | 107.3° | 109.6° |
| C10 | C9 | C8 | 110.3° | 108.7° |
| C10 | C9 | H4 | 109.2° | 109.6° |
| C10 | C9 | H5 | 109.3° | 109.6° |
| C9 | C10 | H11 | 108.5° | 109.4° |
| C9 | C10 | H12 | 108.6° | 109.7° |
| C9 | C8 | N1 | 112.2° | 109.5° |
| C8 | C9 | H4 | 109.3° | 109.6° |
| C8 | C9 | H5 | 109.3° | 109.6° |
| C9 | C8 | H6 | 107.1° | 109.5° |
| C8 | N1 | C7 | 123.1° | 119.9° |
| N1 | C8 | H6 | 108.2° | 109.6° |
| C8 | N1 | H7 | 118.5° | 120.1° |
| O1 | C7 | N1 | 121.8° | 120.0° |
| O1 | C7 | C5 | 122.5° | 120.0° |
| N1 | C7 | C5 | 115.3° | 120.0° |
| C7 | N1 | H7 | 118.5° | 120.0° |
| C7 | C5 | C4 | 117.2° | 120.1° |
| C7 | C5 | C6 | 125.0° | 120.1° |
| C4 | C5 | C6 | 117.4° | 119.8° |
| C5 | C4 | C3 | 120.9° | 120.1° |
| C5 | C4 | H3 | 119.5° | 119.9° |
| C5 | C6 | F1 | 120.1° | 120.1° |
| C5 | C6 | C1 | 123.3° | 119.8° |
| F1 | C6 | C1 | 116.5° | 120.1° |
| C4 | C3 | C2 | 120.0° | 120.2° |
| C4 | C3 | H2 | 120.0° | 119.9° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C6 | C1 | C2 | 118.2° | 119.9° |
| C6 | C1 | H1 | 120.9° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.2° |
| C3 | C2 | N3 | 120.3° | 119.9° |
| C2 | C3 | H2 | 120.0° | 119.8° |
| C1 | C2 | N3 | 119.6° | 119.9° |
| C2 | C1 | H1 | 120.9° | 120.1° |
| C2 | N3 | H9 | 109.5° | 120.0° |
| C2 | N3 | H10 | 109.5° | 120.0° |
| H4 | C9 | H5 | 109.5° | 109.6° |
| H9 | N3 | H10 | 109.4° | 120.0° |
| H11 | C10 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C11 | N2 | C10 | 178.3° | 179.8° |
| O3 | C11 | N2 | C12 | 175.1° | 179.5° |
| O3 | C11 | C10 | C9 | 152.4° | 151.1° |
| O3 | C11 | N2 | H8 | 4.9° | 0.7° |
| O3 | C11 | C10 | H11 | 31.9° | 89.1° |
| O3 | C11 | C10 | H12 | 87.0° | 31.0° |
| C11 | N2 | C12 | H8 | 180.0° | 179.9° |
| C11 | N2 | C12 | O2 | 172.2° | 179.4° |
| C11 | N2 | C12 | C8 | 8.9° | 0.6° |
| N2 | C11 | C10 | C9 | 25.8° | 28.7° |
| N2 | C11 | C10 | H11 | 146.3° | 91.0° |
| N2 | C11 | C10 | H12 | 94.7° | 148.8° |
| N2 | C12 | O2 | C8 | 178.8° | 180.0° |
| C12 | N2 | C11 | C10 | 6.6° | 0.4° |
| N2 | C12 | C8 | C9 | 21.1° | 29.2° |
| N2 | C12 | C8 | N1 | 146.4° | 149.0° |
| N2 | C12 | C8 | H6 | 96.1° | 90.8° |
| O2 | C12 | C8 | C9 | 157.8° | 150.9° |
| O2 | C12 | C8 | N1 | 32.5° | 31.0° |
| O2 | C12 | C8 | H6 | 85.0° | 89.2° |
| O2 | C12 | N2 | H8 | 7.8° | 0.7° |
| C11 | C10 | C9 | H11 | 120.5° | 119.8° |
| C11 | C10 | C9 | H12 | 120.6° | 120.0° |
| C11 | C10 | C9 | C8 | 53.9° | 55.3° |
| C11 | C10 | C9 | H4 | 66.2° | 175.1° |
| C11 | C10 | C9 | H5 | 174.0° | 64.5° |
| C10 | C11 | N2 | H8 | 173.4° | 179.5° |
| C11 | C10 | H11 | H12 | 118.3° | 120.1° |
| C12 | C8 | C9 | C10 | 50.7° | 55.6° |
| C12 | C8 | C9 | N1 | 124.0° | 119.8° |
| C12 | C8 | C9 | H6 | 117.3° | 120.0° |
| C12 | C8 | N1 | H6 | 116.9° | 120.2° |
| C12 | C8 | N1 | C7 | 130.9° | 85.4° |
| C12 | C8 | C9 | H4 | 69.4° | 175.4° |
| C12 | C8 | C9 | H5 | 170.8° | 64.2° |
| C12 | C8 | N1 | H7 | 49.1° | 94.7° |
| C8 | C12 | N2 | H8 | 171.1° | 179.3° |
| C10 | C9 | C8 | H4 | 120.1° | 119.8° |
| C10 | C9 | C8 | H5 | 120.1° | 119.8° |
| C10 | C9 | C8 | N1 | 174.7° | 175.4° |
| C10 | C9 | H4 | H5 | 119.6° | 120.4° |
| C10 | C9 | C8 | H6 | 66.6° | 64.5° |
| C9 | C10 | H11 | H12 | 118.3° | 120.3° |
| C9 | C8 | N1 | H6 | 118.0° | 120.1° |
| C9 | C8 | N1 | C7 | 104.0° | 155.0° |
| C8 | C9 | H4 | H5 | 119.6° | 120.4° |
| C9 | C8 | N1 | H7 | 76.0° | 24.9° |
| C8 | C9 | C10 | H11 | 174.4° | 64.5° |
| C8 | C9 | C10 | H12 | 66.7° | 175.3° |
| C8 | N1 | C7 | O1 | 2.0° | 0.0° |
| C8 | N1 | C7 | H7 | 180.0° | 179.9° |
| C8 | N1 | C7 | C5 | 174.9° | 180.0° |
| N1 | C8 | C9 | H4 | 54.6° | 64.8° |
| N1 | C8 | C9 | H5 | 65.2° | 55.6° |
| O1 | C7 | N1 | C5 | 172.8° | 180.0° |
| O1 | C7 | C5 | C4 | 3.7° | 180.0° |
| O1 | C7 | C5 | C6 | 169.0° | 0.2° |
| O1 | C7 | N1 | H7 | 177.9° | 180.0° |
| N1 | C7 | C5 | C4 | 176.5° | 0.0° |
| N1 | C7 | C5 | C6 | 3.8° | 179.8° |
| C7 | N1 | C8 | H6 | 14.0° | 34.9° |
| C7 | C5 | C4 | C6 | 173.3° | 179.8° |
| C7 | C5 | C6 | F1 | 7.9° | 0.2° |
| C7 | C5 | C4 | C3 | 175.6° | 179.9° |
| C7 | C5 | C6 | C1 | 175.6° | 179.7° |
| C7 | C5 | C4 | H3 | 4.3° | 0.0° |
| C5 | C7 | N1 | H7 | 5.1° | 0.0° |
| C4 | C5 | C6 | F1 | 179.4° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.9° | 0.6° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C5 | C4 | C3 | H2 | 178.9° | 180.0° |
| C5 | C6 | F1 | C1 | 176.7° | 179.5° |
| C6 | C5 | C4 | C3 | 2.4° | 0.3° |
| C5 | C6 | C1 | C2 | 2.1° | 0.6° |
| C5 | C6 | C1 | H1 | 177.8° | 179.7° |
| C6 | C5 | C4 | H3 | 177.6° | 179.8° |
| F1 | C6 | C1 | C2 | 178.8° | 180.0° |
| F1 | C6 | C1 | H1 | 1.2° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | N3 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | N3 | 179.7° | 179.7° |
| C3 | C2 | C1 | N3 | 179.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 178.9° | 180.0° |
| C3 | C2 | N3 | H9 | 180.0° | 180.0° |
| C3 | C2 | N3 | H10 | 60.0° | 0.1° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C1 | C2 | N3 | H9 | 1.0° | 0.0° |
| C1 | C2 | N3 | H10 | 119.0° | 180.0° |
| N3 | C2 | C1 | H1 | 0.3° | 0.1° |
| N3 | C2 | C3 | H2 | 0.8° | 0.0° |
| C2 | N3 | H9 | H10 | 120.0° | 180.0° |
| H2 | C3 | C4 | H3 | 1.1° | 0.1° |
| H4 | C9 | C8 | H6 | 173.3° | 55.3° |
| H4 | C9 | C10 | H11 | 54.3° | 55.3° |
| H4 | C9 | C10 | H12 | 173.2° | 64.9° |
| H5 | C9 | C8 | H6 | 53.5° | 175.7° |
| H5 | C9 | C10 | H11 | 65.4° | 175.7° |
| H5 | C9 | C10 | H12 | 53.5° | 55.5° |
| H6 | C8 | N1 | H7 | 166.0° | 145.1° |
