2T6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C9 | sing | 1.50Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | O13 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C16 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.35Å | 1.33Å | Aromatic |
| C8 | S10 | sing | 1.76Å | 1.68Å | Aromatic |
| C9 | N12 | sing | 1.34Å | 1.38Å | Aromatic |
| S10 | C11 | sing | 1.71Å | 1.71Å | Aromatic |
| C11 | N12 | doub | 1.28Å | 1.39Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.41Å | |
| C14 | P19 | sing | 1.82Å | 1.82Å | |
| O15 | P19 | doub | 1.48Å | 1.49Å | |
| C16 | N17 | sing | 1.35Å | 1.35Å | |
| C16 | O18 | doub | 1.22Å | 1.22Å | |
| P19 | O20 | sing | 1.61Å | 1.50Å | |
| P19 | O21 | sing | 1.61Å | 1.50Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.3° |
| C2 | C1 | C7 | 111.5° | 106.9° |
| C1 | C2 | C3 | 122.4° | 119.6° |
| C1 | C2 | C9 | 108.4° | 109.6° |
| C6 | C1 | C7 | 127.9° | 132.8° |
| C1 | C6 | C5 | 118.6° | 119.7° |
| C1 | C6 | C16 | 121.0° | 120.1° |
| C1 | C7 | C8 | 96.4° | 105.6° |
| C1 | C7 | H7 | 114.0° | 110.2° |
| C1 | C7 | H7A | 114.1° | 110.2° |
| C3 | C2 | C9 | 129.2° | 130.8° |
| C2 | C3 | C4 | 118.2° | 120.0° |
| C2 | C3 | O13 | 119.9° | 120.0° |
| C2 | C9 | C8 | 108.0° | 109.2° |
| C2 | C9 | N12 | 135.0° | 138.1° |
| C4 | C3 | O13 | 122.0° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.4° |
| C3 | C4 | H4 | 119.9° | 119.8° |
| C3 | O13 | C14 | 110.7° | 117.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.8° | 119.8° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C16 | 120.4° | 120.2° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | C16 | N17 | 114.8° | 119.9° |
| C6 | C16 | O18 | 123.7° | 120.1° |
| C7 | C8 | C9 | 115.7° | 108.6° |
| C7 | C8 | S10 | 133.1° | 142.6° |
| C8 | C7 | H7 | 114.1° | 110.3° |
| C8 | C7 | H7A | 114.1° | 110.2° |
| C9 | C8 | S10 | 111.2° | 108.7° |
| C8 | C9 | N12 | 117.1° | 112.6° |
| C8 | S10 | C11 | 91.0° | 90.3° |
| C9 | N12 | C11 | 108.2° | 117.8° |
| S10 | C11 | N12 | 112.5° | 110.5° |
| S10 | C11 | H11 | 123.7° | 124.7° |
| N12 | C11 | H11 | 123.7° | 124.8° |
| O13 | C14 | P19 | 110.6° | 109.5° |
| O13 | C14 | H14 | 109.1° | 109.5° |
| O13 | C14 | H14A | 109.1° | 109.5° |
| C14 | P19 | O15 | 109.4° | 109.5° |
| C14 | P19 | O20 | 109.8° | 109.5° |
| C14 | P19 | O21 | 109.4° | 109.5° |
| P19 | C14 | H14 | 109.1° | 109.4° |
| P19 | C14 | H14A | 109.1° | 109.5° |
| O15 | P19 | O20 | 109.5° | 109.4° |
| O15 | P19 | O21 | 109.1° | 109.4° |
| N17 | C16 | O18 | 121.5° | 120.0° |
| C16 | N17 | HN17 | 120.0° | 120.0° |
| C16 | N17 | HN1A | 120.0° | 120.0° |
| O20 | P19 | O21 | 109.6° | 109.5° |
| P19 | O20 | HO20 | 109.5° | 113.9° |
| P19 | O21 | HO21 | 109.5° | 114.0° |
| H7 | C7 | H7A | 104.5° | 110.3° |
| H14 | C14 | H14A | 109.8° | 109.4° |
| HN17 | N17 | HN1A | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | C9 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | O13 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | C16 | 179.9° | 180.0° |
| C2 | C1 | C7 | C8 | 0.1° | 0.0° |
| C1 | C2 | C9 | C8 | 0.1° | 0.4° |
| C1 | C2 | C9 | N12 | 179.9° | 180.0° |
| C2 | C1 | C7 | H7 | 120.1° | 119.1° |
| C2 | C1 | C7 | H7A | 119.9° | 119.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | C9 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | C16 | 179.9° | 180.0° |
| C6 | C1 | C7 | C8 | 179.9° | 179.7° |
| C1 | C6 | C16 | N17 | 152.5° | 180.0° |
| C1 | C6 | C16 | O18 | 27.6° | 0.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C7 | H7 | 60.1° | 61.2° |
| C6 | C1 | C7 | H7A | 59.9° | 60.7° |
| C7 | C1 | C2 | C3 | 179.9° | 179.8° |
| C7 | C1 | C2 | C9 | 0.1° | 0.3° |
| C7 | C1 | C6 | C5 | 180.0° | 179.7° |
| C7 | C1 | C6 | C16 | 0.1° | 0.3° |
| C1 | C7 | C8 | H7 | 120.0° | 119.0° |
| C1 | C7 | C8 | H7A | 120.0° | 119.0° |
| C1 | C7 | C8 | C9 | 0.0° | 0.2° |
| C1 | C7 | C8 | S10 | 180.0° | 180.0° |
| C1 | C7 | H7 | H7A | 125.2° | 121.9° |
| C2 | C3 | C4 | O13 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C9 | C8 | 179.9° | 179.7° |
| C3 | C2 | C9 | N12 | 0.3° | 0.1° |
| C2 | C3 | O13 | C14 | 173.1° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C9 | C2 | C3 | C4 | 180.0° | 180.0° |
| C9 | C2 | C3 | O13 | 0.1° | 0.1° |
| C2 | C9 | C8 | C7 | 0.0° | 0.4° |
| C2 | C9 | C8 | N12 | 179.9° | 179.7° |
| C2 | C9 | C8 | S10 | 179.9° | 179.8° |
| C2 | C9 | N12 | C11 | 179.9° | 179.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | O13 | C14 | 6.9° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| O13 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | O13 | C14 | P19 | 173.0° | 75.0° |
| O13 | C3 | C4 | H4 | 0.0° | 0.1° |
| C3 | O13 | C14 | H14 | 67.0° | 165.0° |
| C3 | O13 | C14 | H14A | 52.9° | 45.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C16 | 180.0° | 180.0° |
| C5 | C6 | C16 | N17 | 27.7° | 0.0° |
| C5 | C6 | C16 | O18 | 152.2° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C16 | N17 | O18 | 179.9° | 180.0° |
| C16 | C6 | C5 | H5 | 0.0° | 0.0° |
| C6 | C16 | N17 | HN17 | 179.9° | 0.0° |
| C6 | C16 | N17 | HN1A | 0.1° | 180.0° |
| C7 | C8 | C9 | S10 | 180.0° | 179.8° |
| C7 | C8 | C9 | N12 | 179.9° | 179.9° |
| C7 | C8 | S10 | C11 | 179.9° | 180.0° |
| C8 | C7 | H7 | H7A | 125.2° | 122.0° |
| C9 | C8 | S10 | C11 | 0.0° | 0.2° |
| C8 | C9 | N12 | C11 | 0.1° | 0.2° |
| C9 | C8 | C7 | H7 | 120.0° | 118.8° |
| C9 | C8 | C7 | H7A | 120.0° | 119.2° |
| S10 | C8 | C9 | N12 | 0.1° | 0.1° |
| C8 | S10 | C11 | N12 | 0.0° | 0.4° |
| S10 | C8 | C7 | H7 | 60.0° | 61.0° |
| S10 | C8 | C7 | H7A | 60.0° | 61.0° |
| C8 | S10 | C11 | H11 | 180.0° | 180.0° |
| C9 | N12 | C11 | S10 | 0.0° | 0.4° |
| C9 | N12 | C11 | H11 | 180.0° | 180.0° |
| S10 | C11 | N12 | H11 | 180.0° | 179.6° |
| O13 | C14 | P19 | H14 | 120.0° | 120.1° |
| O13 | C14 | P19 | H14A | 120.0° | 120.0° |
| O13 | C14 | P19 | O15 | 61.7° | 60.0° |
| O13 | C14 | P19 | O20 | 178.1° | 60.0° |
| O13 | C14 | P19 | O21 | 57.8° | 179.9° |
| O13 | C14 | H14 | H14A | 119.5° | 120.0° |
| C14 | P19 | O15 | O20 | 120.3° | 120.0° |
| C14 | P19 | O15 | O21 | 119.7° | 120.0° |
| C14 | P19 | O20 | O21 | 120.2° | 120.1° |
| P19 | C14 | H14 | H14A | 119.6° | 120.0° |
| C14 | P19 | O20 | HO20 | 120.1° | 60.1° |
| C14 | P19 | O21 | HO21 | 119.7° | 180.0° |
| O15 | P19 | O20 | O21 | 119.7° | 120.0° |
| O15 | P19 | C14 | H14 | 58.3° | 180.0° |
| O15 | P19 | C14 | H14A | 178.3° | 60.0° |
| O15 | P19 | O20 | HO20 | 0.0° | 180.0° |
| O15 | P19 | O21 | HO21 | 0.0° | 60.1° |
| C16 | N17 | HN17 | HN1A | 180.0° | 180.0° |
| O18 | C16 | N17 | HN17 | 0.0° | 180.0° |
| O18 | C16 | N17 | HN1A | 180.0° | 0.0° |
| O20 | P19 | C14 | H14 | 61.9° | 60.1° |
| O20 | P19 | C14 | H14A | 58.1° | 180.0° |
| O20 | P19 | O21 | HO21 | 119.9° | 59.9° |
| O21 | P19 | C14 | H14 | 177.8° | 60.0° |
| O21 | P19 | C14 | H14A | 62.2° | 59.9° |
| O21 | P19 | O20 | HO20 | 119.7° | 60.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
