2T5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O2 | sing | 1.61Å | 1.50Å | |
| P1 | O3 | doub | 1.48Å | 1.50Å | |
| P1 | O4 | sing | 1.61Å | 1.50Å | |
| P1 | C5 | sing | 1.82Å | 1.81Å | |
| C5 | O6 | sing | 1.43Å | 1.39Å | |
| O6 | C7 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | doub | 1.40Å | 1.35Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C15 | sing | 1.49Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.56Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.35Å | 1.32Å | Aromatic |
| C14 | S16 | sing | 1.76Å | 1.76Å | Aromatic |
| C15 | N18 | sing | 1.34Å | 1.37Å | Aromatic |
| S16 | C17 | sing | 1.71Å | 1.76Å | Aromatic |
| C17 | N18 | doub | 1.28Å | 1.35Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P1 | O3 | 109.9° | 109.5° |
| O2 | P1 | O4 | 110.1° | 109.5° |
| O2 | P1 | C5 | 109.4° | 109.5° |
| P1 | O2 | HO2 | 109.5° | 114.0° |
| O3 | P1 | O4 | 108.9° | 109.5° |
| O3 | P1 | C5 | 109.2° | 109.4° |
| O4 | P1 | C5 | 109.2° | 109.5° |
| P1 | O4 | HO4 | 109.5° | 114.0° |
| P1 | C5 | O6 | 107.0° | 109.5° |
| P1 | C5 | H5 | 110.3° | 109.5° |
| P1 | C5 | H5A | 110.3° | 109.5° |
| C5 | O6 | C7 | 111.3° | 117.0° |
| O6 | C5 | H5 | 110.3° | 109.5° |
| O6 | C5 | H5A | 110.3° | 109.4° |
| O6 | C7 | C8 | 117.3° | 120.1° |
| O6 | C7 | C12 | 122.5° | 120.2° |
| C8 | C7 | C12 | 120.3° | 119.7° |
| C7 | C8 | C9 | 120.2° | 119.5° |
| C7 | C8 | C15 | 133.0° | 130.9° |
| C7 | C12 | C11 | 119.6° | 120.2° |
| C7 | C12 | H12 | 120.2° | 119.9° |
| C9 | C8 | C15 | 106.8° | 109.6° |
| C8 | C9 | C10 | 121.4° | 120.4° |
| C8 | C9 | C13 | 113.2° | 106.9° |
| C8 | C15 | C14 | 109.0° | 109.3° |
| C8 | C15 | N18 | 131.3° | 138.2° |
| C10 | C9 | C13 | 125.4° | 132.8° |
| C9 | C10 | C11 | 118.8° | 120.0° |
| C9 | C10 | H10 | 120.6° | 120.0° |
| C9 | C13 | C14 | 95.2° | 105.6° |
| C9 | C13 | H13 | 114.5° | 110.2° |
| C9 | C13 | H13A | 114.5° | 110.2° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C11 | C10 | H10 | 120.6° | 120.0° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H12 | 120.2° | 119.9° |
| C13 | C14 | C15 | 115.7° | 108.7° |
| C13 | C14 | S16 | 135.5° | 142.6° |
| C14 | C13 | H13 | 114.5° | 110.2° |
| C14 | C13 | H13A | 114.5° | 110.2° |
| C15 | C14 | S16 | 108.8° | 108.7° |
| C14 | C15 | N18 | 119.7° | 112.6° |
| C14 | S16 | C17 | 89.3° | 90.4° |
| C15 | N18 | C17 | 109.1° | 117.9° |
| S16 | C17 | N18 | 113.0° | 110.5° |
| S16 | C17 | H17 | 123.5° | 124.7° |
| N18 | C17 | H17 | 123.5° | 124.8° |
| H5 | C5 | H5A | 108.6° | 109.5° |
| H13 | C13 | H13A | 104.0° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P1 | O3 | O4 | 120.8° | 120.0° |
| O2 | P1 | O3 | C5 | 120.0° | 120.0° |
| O2 | P1 | O4 | C5 | 120.1° | 120.0° |
| O2 | P1 | C5 | O6 | 176.0° | 60.0° |
| O2 | P1 | O4 | HO4 | 120.6° | 60.1° |
| O2 | P1 | C5 | H5 | 64.0° | 180.0° |
| O2 | P1 | C5 | H5A | 56.0° | 60.0° |
| O3 | P1 | O4 | C5 | 119.2° | 119.9° |
| O3 | P1 | C5 | O6 | 55.7° | 60.0° |
| O3 | P1 | O2 | HO2 | 0.0° | 180.0° |
| O3 | P1 | O4 | HO4 | 0.0° | 60.0° |
| O3 | P1 | C5 | H5 | 175.7° | 60.0° |
| O3 | P1 | C5 | H5A | 64.3° | 180.0° |
| O4 | P1 | C5 | O6 | 63.3° | 180.0° |
| O4 | P1 | O2 | HO2 | 120.0° | 60.0° |
| O4 | P1 | C5 | H5 | 56.6° | 60.0° |
| O4 | P1 | C5 | H5A | 176.6° | 60.0° |
| P1 | C5 | O6 | H5 | 120.0° | 120.0° |
| P1 | C5 | O6 | H5A | 120.0° | 120.0° |
| P1 | C5 | O6 | C7 | 163.7° | 75.0° |
| C5 | P1 | O2 | HO2 | 119.9° | 60.0° |
| C5 | P1 | O4 | HO4 | 119.2° | 179.9° |
| P1 | C5 | H5 | H5A | 121.0° | 120.0° |
| C5 | O6 | C7 | C8 | 179.8° | 180.0° |
| C5 | O6 | C7 | C12 | 0.2° | 0.2° |
| O6 | C5 | H5 | H5A | 121.0° | 119.9° |
| O6 | C7 | C8 | C12 | 179.9° | 179.8° |
| O6 | C7 | C8 | C9 | 179.9° | 180.0° |
| O6 | C7 | C8 | C15 | 0.1° | 0.0° |
| O6 | C7 | C12 | C11 | 180.0° | 179.8° |
| C7 | O6 | C5 | H5 | 43.7° | 45.0° |
| C7 | O6 | C5 | H5A | 76.3° | 165.0° |
| O6 | C7 | C12 | H12 | 0.0° | 0.0° |
| C7 | C8 | C9 | C15 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | C13 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.5° |
| C7 | C8 | C15 | C14 | 179.8° | 180.0° |
| C7 | C8 | C15 | N18 | 0.2° | 0.0° |
| C8 | C7 | C12 | H12 | 180.0° | 179.8° |
| C12 | C7 | C8 | C9 | 0.1° | 0.2° |
| C12 | C7 | C8 | C15 | 180.0° | 179.8° |
| C7 | C12 | C11 | C10 | 0.0° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C7 | C12 | C11 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C13 | C14 | 0.0° | 0.0° |
| C9 | C8 | C15 | C14 | 0.0° | 0.0° |
| C9 | C8 | C15 | N18 | 179.9° | 179.9° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C8 | C9 | C13 | H13 | 120.0° | 119.0° |
| C8 | C9 | C13 | H13A | 120.0° | 119.1° |
| C15 | C8 | C9 | C10 | 180.0° | 180.0° |
| C15 | C8 | C9 | C13 | 0.0° | 0.0° |
| C8 | C15 | C14 | C13 | 0.0° | 0.0° |
| C8 | C15 | C14 | N18 | 180.0° | 180.0° |
| C8 | C15 | C14 | S16 | 180.0° | 180.0° |
| C8 | C15 | N18 | C17 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | C13 | C14 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C13 | H13 | 60.0° | 61.0° |
| C10 | C9 | C13 | H13A | 60.0° | 60.9° |
| C13 | C9 | C10 | C11 | 179.9° | 180.0° |
| C9 | C13 | C14 | H13 | 120.0° | 119.0° |
| C9 | C13 | C14 | H13A | 120.0° | 119.1° |
| C9 | C13 | C14 | C15 | 0.0° | 0.0° |
| C9 | C13 | C14 | S16 | 180.0° | 180.0° |
| C13 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C13 | H13 | H13A | 125.7° | 121.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.9° | 179.8° |
| C13 | C14 | C15 | S16 | 180.0° | 180.0° |
| C13 | C14 | C15 | N18 | 179.9° | 180.0° |
| C13 | C14 | S16 | C17 | 179.9° | 180.0° |
| C14 | C13 | H13 | H13A | 125.7° | 121.9° |
| C15 | C14 | S16 | C17 | 0.1° | 0.0° |
| C14 | C15 | N18 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H13 | 120.0° | 119.0° |
| C15 | C14 | C13 | H13A | 120.0° | 119.1° |
| S16 | C14 | C15 | N18 | 0.1° | 0.0° |
| C14 | S16 | C17 | N18 | 0.0° | 0.0° |
| S16 | C14 | C13 | H13 | 60.0° | 61.0° |
| S16 | C14 | C13 | H13A | 60.0° | 60.9° |
| C14 | S16 | C17 | H17 | 180.0° | 180.0° |
| C15 | N18 | C17 | S16 | 0.0° | 0.0° |
| C15 | N18 | C17 | H17 | 180.0° | 179.9° |
| S16 | C17 | N18 | H17 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
