1TU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C15 | sing | 1.36Å | 1.29Å | |
| C16 | N14 | sing | 1.47Å | 1.49Å | |
| C15 | N14 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | C11 | doub | 1.35Å | 1.47Å | Aromatic |
| N14 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C10 | C2 | sing | 1.51Å | 1.48Å | |
| C11 | N12 | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | N12 | doub | 1.30Å | 1.38Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| F8 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.48Å | Aromatic |
| C5 | O9 | sing | 1.36Å | 1.33Å | |
| C4 | F7 | sing | 1.35Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| O9 | H12 | sing | 0.97Å | 0.95Å | |
| O18 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C15 | N14 | 125.1° | 126.6° |
| O18 | C15 | C11 | 125.6° | 126.6° |
| C15 | O18 | H5 | 109.5° | 114.0° |
| C16 | N14 | C15 | 126.5° | 126.5° |
| C16 | N14 | C13 | 127.4° | 126.4° |
| N14 | C16 | H6 | 109.5° | 109.5° |
| N14 | C16 | H7 | 109.4° | 109.5° |
| N14 | C16 | H8 | 109.5° | 109.4° |
| N14 | C15 | C11 | 109.2° | 106.8° |
| C15 | N14 | C13 | 106.1° | 107.1° |
| C15 | C11 | C10 | 129.0° | 125.9° |
| C15 | C11 | N12 | 105.8° | 108.1° |
| N14 | C13 | N12 | 111.9° | 108.6° |
| N14 | C13 | C17 | 123.9° | 125.7° |
| C11 | C10 | C2 | 126.2° | 109.4° |
| C10 | C11 | N12 | 125.2° | 126.0° |
| C11 | C10 | H3 | 105.1° | 109.5° |
| C11 | C10 | H4 | 105.1° | 109.5° |
| C10 | C2 | C1 | 117.7° | 119.9° |
| C10 | C2 | C3 | 120.7° | 119.9° |
| C2 | C10 | H3 | 105.2° | 109.4° |
| C2 | C10 | H4 | 105.1° | 109.5° |
| C11 | N12 | C13 | 106.9° | 109.4° |
| N12 | C13 | C17 | 124.1° | 125.7° |
| C13 | C17 | H9 | 109.5° | 109.5° |
| C13 | C17 | H10 | 109.5° | 109.5° |
| C13 | C17 | H11 | 109.5° | 109.5° |
| C2 | C1 | C6 | 121.2° | 120.1° |
| C1 | C2 | C3 | 121.6° | 120.1° |
| C2 | C1 | H1 | 119.4° | 119.9° |
| C1 | C6 | F8 | 120.0° | 120.0° |
| C1 | C6 | C5 | 118.7° | 119.9° |
| C6 | C1 | H1 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.1° |
| C2 | C3 | H2 | 119.2° | 120.0° |
| F8 | C6 | C5 | 121.3° | 120.1° |
| C6 | C5 | C4 | 118.0° | 119.9° |
| C6 | C5 | O9 | 122.4° | 120.1° |
| C3 | C4 | C5 | 118.8° | 119.9° |
| C3 | C4 | F7 | 120.7° | 120.1° |
| C4 | C3 | H2 | 119.2° | 119.9° |
| C4 | C5 | O9 | 119.6° | 120.0° |
| C5 | C4 | F7 | 120.5° | 120.0° |
| C5 | O9 | H12 | 109.5° | 114.0° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H6 | C16 | H8 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H9 | C17 | H11 | 109.4° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C15 | N14 | C16 | 0.2° | 0.0° |
| O18 | C15 | N14 | C11 | 179.9° | 180.0° |
| O18 | C15 | N14 | C13 | 180.0° | 180.0° |
| O18 | C15 | C11 | C10 | 0.3° | 0.1° |
| O18 | C15 | C11 | N12 | 179.9° | 179.7° |
| C16 | N14 | C15 | C13 | 179.9° | 180.0° |
| C16 | N14 | C15 | C11 | 179.8° | 180.0° |
| C16 | N14 | C13 | N12 | 179.9° | 179.7° |
| C16 | N14 | C13 | C17 | 0.1° | 0.1° |
| N14 | C16 | H6 | H7 | 120.0° | 120.1° |
| N14 | C16 | H6 | H8 | 120.0° | 120.0° |
| N14 | C16 | H7 | H8 | 119.9° | 120.0° |
| N14 | C15 | C11 | C10 | 179.7° | 180.0° |
| N14 | C15 | C11 | N12 | 0.2° | 0.3° |
| C15 | N14 | C13 | N12 | 0.0° | 0.3° |
| C15 | N14 | C13 | C17 | 179.9° | 179.9° |
| C15 | N14 | C16 | H6 | 180.0° | 89.9° |
| C15 | N14 | C16 | H7 | 60.0° | 150.0° |
| C15 | N14 | C16 | H8 | 60.0° | 30.0° |
| N14 | C15 | O18 | H5 | 180.0° | 90.0° |
| C11 | C15 | N14 | C13 | 0.1° | 0.0° |
| C15 | C11 | C10 | N12 | 179.5° | 179.7° |
| C15 | C11 | C10 | C2 | 179.9° | 89.8° |
| C15 | C11 | N12 | C13 | 0.2° | 0.4° |
| C15 | C11 | C10 | H3 | 57.9° | 150.3° |
| C15 | C11 | C10 | H4 | 57.6° | 30.3° |
| C11 | C15 | O18 | H5 | 0.1° | 90.1° |
| N14 | C13 | N12 | C11 | 0.1° | 0.4° |
| N14 | C13 | N12 | C17 | 179.9° | 179.6° |
| C13 | N14 | C16 | H6 | 0.2° | 90.1° |
| C13 | N14 | C16 | H7 | 120.2° | 30.0° |
| C13 | N14 | C16 | H8 | 119.9° | 150.0° |
| N14 | C13 | C17 | H9 | 179.9° | 90.5° |
| N14 | C13 | C17 | H10 | 60.1° | 29.5° |
| N14 | C13 | C17 | H11 | 59.9° | 149.5° |
| C11 | C10 | C2 | H3 | 122.3° | 119.9° |
| C11 | C10 | C2 | H4 | 122.2° | 120.0° |
| C10 | C11 | N12 | C13 | 179.8° | 179.8° |
| C11 | C10 | C2 | C1 | 179.9° | 90.0° |
| C11 | C10 | C2 | C3 | 0.0° | 90.0° |
| C11 | C10 | H3 | H4 | 112.5° | 120.0° |
| C2 | C10 | C11 | N12 | 0.4° | 90.0° |
| C10 | C2 | C1 | C3 | 179.9° | 180.0° |
| C10 | C2 | C1 | C6 | 179.8° | 180.0° |
| C10 | C2 | C3 | C4 | 179.8° | 180.0° |
| C10 | C2 | C1 | H1 | 0.2° | 0.2° |
| C10 | C2 | C3 | H2 | 0.2° | 0.0° |
| C2 | C10 | H3 | H4 | 112.5° | 120.0° |
| C11 | N12 | C13 | C17 | 179.8° | 180.0° |
| N12 | C11 | C10 | H3 | 122.6° | 30.0° |
| N12 | C11 | C10 | H4 | 121.9° | 150.0° |
| N12 | C13 | C17 | H9 | 0.0° | 90.0° |
| N12 | C13 | C17 | H10 | 120.0° | 150.0° |
| N12 | C13 | C17 | H11 | 120.0° | 30.0° |
| C13 | C17 | H9 | H10 | 120.0° | 120.0° |
| C13 | C17 | H9 | H11 | 120.0° | 120.0° |
| C13 | C17 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | F8 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C10 | H3 | 57.9° | 150.0° |
| C1 | C2 | C10 | H4 | 57.6° | 30.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | F8 | C5 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | O9 | 179.6° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | F7 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C3 | C2 | C10 | H3 | 122.2° | 29.9° |
| C3 | C2 | C10 | H4 | 122.3° | 150.0° |
| F8 | C6 | C5 | C4 | 179.8° | 180.0° |
| F8 | C6 | C5 | O9 | 0.4° | 0.0° |
| F8 | C6 | C1 | H1 | 0.5° | 0.2° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | O9 | 179.9° | 180.0° |
| C6 | C5 | C4 | F7 | 179.8° | 179.9° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C6 | C5 | O9 | H12 | 180.0° | 90.0° |
| C3 | C4 | C5 | F7 | 179.9° | 179.9° |
| C3 | C4 | C5 | O9 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.7° | 180.0° |
| C4 | C5 | O9 | H12 | 0.1° | 90.0° |
| O9 | C5 | C4 | F7 | 0.1° | 0.1° |
| F7 | C4 | C3 | H2 | 0.4° | 0.1° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | H10 | H11 | 120.0° | 120.0° |
