T3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I17 | C6 | sing | 2.10Å | 2.08Å | |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.46Å | |
| C10 | C8 | doub | 1.36Å | 1.33Å | Aromatic |
| C10 | N14 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | N15 | sing | 1.37Å | 1.37Å | Aromatic |
| N14 | C11 | doub | 1.30Å | 1.36Å | Aromatic |
| N15 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| N15 | C12 | sing | 1.34Å | 1.38Å | |
| C11 | C7 | sing | 1.51Å | 1.33Å | |
| O16 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | N13 | sing | 1.34Å | 1.38Å | |
| C7 | C9 | sing | 1.52Å | 1.47Å | |
| N13 | C9 | doub | 1.30Å | 1.30Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I17 | C6 | C3 | 120.3° | 119.9° |
| I17 | C6 | C4 | 118.9° | 119.9° |
| C3 | C6 | C4 | 120.8° | 120.2° |
| C6 | C3 | C1 | 119.8° | 120.1° |
| C6 | C3 | H3 | 120.1° | 120.0° |
| C6 | C4 | C2 | 119.1° | 120.1° |
| C6 | C4 | H8 | 120.5° | 119.9° |
| C3 | C1 | C5 | 119.9° | 119.9° |
| C3 | C1 | H1 | 120.1° | 120.1° |
| C1 | C3 | H3 | 120.1° | 119.9° |
| C4 | C2 | C5 | 120.8° | 119.9° |
| C4 | C2 | H2 | 119.6° | 120.1° |
| C2 | C4 | H8 | 120.5° | 119.9° |
| C1 | C5 | C2 | 119.7° | 119.8° |
| C1 | C5 | C10 | 121.5° | 120.1° |
| C5 | C1 | H1 | 120.1° | 120.0° |
| C2 | C5 | C10 | 118.7° | 120.1° |
| C5 | C2 | H2 | 119.6° | 120.0° |
| C5 | C10 | C8 | 124.3° | 126.0° |
| C5 | C10 | N14 | 122.3° | 126.0° |
| C8 | C10 | N14 | 113.0° | 108.0° |
| C10 | C8 | N15 | 106.6° | 106.8° |
| C10 | C8 | H6 | 126.7° | 126.6° |
| C10 | N14 | C11 | 102.6° | 109.2° |
| C8 | N15 | C11 | 106.0° | 106.8° |
| C8 | N15 | C12 | 128.1° | 132.6° |
| N15 | C8 | H6 | 126.7° | 126.6° |
| N14 | C11 | N15 | 111.7° | 109.2° |
| N14 | C11 | C7 | 127.3° | 133.4° |
| C11 | N15 | C12 | 125.6° | 120.7° |
| N15 | C11 | C7 | 121.0° | 117.4° |
| N15 | C12 | O16 | 123.3° | 117.7° |
| N15 | C12 | N13 | 115.3° | 124.6° |
| C11 | C7 | C9 | 111.9° | 116.0° |
| C11 | C7 | H4 | 108.8° | 108.2° |
| C11 | C7 | H5 | 108.9° | 108.0° |
| O16 | C12 | N13 | 121.4° | 117.6° |
| C12 | N13 | C9 | 118.7° | 123.3° |
| C7 | C9 | N13 | 127.5° | 118.1° |
| C9 | C7 | H4 | 108.9° | 108.1° |
| C9 | C7 | H5 | 108.9° | 108.2° |
| C7 | C9 | H7 | 116.2° | 121.0° |
| N13 | C9 | H7 | 116.3° | 120.9° |
| H4 | C7 | H5 | 109.5° | 108.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I17 | C6 | C3 | C4 | 179.4° | 180.0° |
| I17 | C6 | C3 | C1 | 179.1° | 180.0° |
| I17 | C6 | C4 | C2 | 179.7° | 179.7° |
| I17 | C6 | C3 | H3 | 0.9° | 0.0° |
| I17 | C6 | C4 | H8 | 0.3° | 0.2° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C3 | C6 | C4 | C2 | 1.0° | 0.2° |
| C6 | C3 | C1 | C5 | 0.7° | 0.0° |
| C6 | C3 | C1 | H1 | 179.3° | 179.7° |
| C3 | C6 | C4 | H8 | 179.1° | 179.7° |
| C4 | C6 | C3 | C1 | 0.3° | 0.0° |
| C6 | C4 | C2 | H8 | 180.0° | 179.5° |
| C6 | C4 | C2 | C5 | 1.8° | 0.5° |
| C6 | C4 | C2 | H2 | 178.2° | 180.0° |
| C4 | C6 | C3 | H3 | 179.7° | 180.0° |
| C3 | C1 | C5 | H1 | 180.0° | 179.6° |
| C3 | C1 | C5 | C2 | 0.1° | 0.3° |
| C3 | C1 | C5 | C10 | 175.0° | 179.7° |
| C4 | C2 | C5 | C1 | 1.3° | 0.6° |
| C4 | C2 | C5 | H2 | 180.0° | 179.5° |
| C4 | C2 | C5 | C10 | 176.4° | 179.5° |
| C1 | C5 | C2 | C10 | 175.1° | 179.9° |
| C1 | C5 | C10 | C8 | 14.3° | 179.9° |
| C1 | C5 | C10 | N14 | 173.3° | 0.0° |
| C1 | C5 | C2 | H2 | 178.6° | 180.0° |
| C5 | C1 | C3 | H3 | 179.3° | 180.0° |
| C2 | C5 | C10 | C8 | 160.6° | 0.0° |
| C2 | C5 | C10 | N14 | 11.7° | 180.0° |
| C2 | C5 | C1 | H1 | 179.9° | 180.0° |
| C5 | C2 | C4 | H8 | 178.3° | 180.0° |
| C5 | C10 | C8 | N14 | 173.0° | 180.0° |
| C5 | C10 | C8 | N15 | 174.7° | 180.0° |
| C5 | C10 | N14 | C11 | 172.8° | 180.0° |
| C10 | C5 | C1 | H1 | 5.0° | 0.1° |
| C10 | C5 | C2 | H2 | 3.6° | 0.0° |
| C5 | C10 | C8 | H6 | 5.3° | 0.0° |
| C10 | C8 | N15 | H6 | 180.0° | 180.0° |
| C8 | C10 | N14 | C11 | 0.3° | 0.0° |
| C10 | C8 | N15 | C11 | 3.0° | 0.0° |
| C10 | C8 | N15 | C12 | 176.7° | 180.0° |
| N14 | C10 | C8 | N15 | 1.7° | 0.0° |
| C10 | N14 | C11 | N15 | 2.3° | 0.0° |
| C10 | N14 | C11 | C7 | 177.9° | 180.0° |
| N14 | C10 | C8 | H6 | 178.3° | 180.0° |
| C8 | N15 | C11 | N14 | 3.4° | 0.0° |
| C8 | N15 | C11 | C12 | 173.9° | 180.0° |
| C8 | N15 | C11 | C7 | 176.8° | 180.0° |
| C8 | N15 | C12 | O16 | 4.7° | 0.0° |
| C8 | N15 | C12 | N13 | 175.9° | 180.0° |
| N14 | C11 | N15 | C7 | 179.8° | 180.0° |
| N14 | C11 | N15 | C12 | 177.3° | 180.0° |
| N14 | C11 | C7 | C9 | 179.5° | 180.0° |
| N14 | C11 | C7 | H4 | 60.2° | 58.4° |
| N14 | C11 | C7 | H5 | 59.1° | 58.4° |
| C11 | N15 | C12 | O16 | 177.3° | 180.0° |
| C11 | N15 | C12 | N13 | 3.3° | 0.0° |
| N15 | C11 | C7 | C9 | 0.8° | 0.0° |
| N15 | C11 | C7 | H4 | 119.6° | 121.7° |
| N15 | C11 | C7 | H5 | 121.1° | 121.5° |
| C11 | N15 | C8 | H6 | 177.0° | 180.0° |
| C12 | N15 | C11 | C7 | 2.8° | 0.0° |
| N15 | C12 | O16 | N13 | 179.3° | 180.0° |
| N15 | C12 | N13 | C9 | 1.8° | 0.1° |
| C12 | N15 | C8 | H6 | 3.3° | 0.0° |
| C11 | C7 | C9 | H4 | 120.3° | 121.7° |
| C11 | C7 | C9 | H5 | 120.4° | 121.5° |
| C11 | C7 | C9 | N13 | 0.6° | 0.0° |
| C11 | C7 | H4 | H5 | 118.9° | 116.7° |
| C11 | C7 | C9 | H7 | 179.4° | 179.9° |
| O16 | C12 | N13 | C9 | 178.8° | 180.0° |
| C12 | N13 | C9 | C7 | 0.0° | 0.1° |
| C12 | N13 | C9 | H7 | 180.0° | 180.0° |
| C7 | C9 | N13 | H7 | 180.0° | 179.9° |
| C9 | C7 | H4 | H5 | 118.9° | 116.9° |
| N13 | C9 | C7 | H4 | 120.9° | 121.7° |
| N13 | C9 | C7 | H5 | 119.8° | 121.4° |
| H1 | C1 | C3 | H3 | 0.7° | 0.3° |
| H2 | C2 | C4 | H8 | 1.8° | 0.5° |
| H4 | C7 | C9 | H7 | 59.1° | 58.4° |
| H5 | C7 | C9 | H7 | 60.2° | 58.5° |
