2T0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C21 | sing | 1.50Å | 1.55Å | |
| C4 | C52 | doub | 1.39Å | 1.40Å | Aromatic |
| C52 | C10 | sing | 1.49Å | 1.47Å | Aromatic |
| C6 | C52 | sing | 1.39Å | 1.39Å | Aromatic |
| P8 | O26 | sing | 1.61Å | 1.54Å | |
| C9 | S11 | sing | 1.75Å | 1.69Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | N13 | sing | 1.33Å | 1.37Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.69Å | Aromatic |
| C12 | N14 | sing | 1.39Å | 1.46Å | |
| N13 | C12 | doub | 1.30Å | 1.35Å | Aromatic |
| O18 | C1 | sing | 1.36Å | 1.42Å | |
| O18 | P8 | sing | 1.61Å | 1.57Å | |
| C20 | C9 | sing | 1.51Å | 1.50Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| O27 | P8 | doub | 1.48Å | 1.54Å | |
| O28 | P8 | sing | 1.61Å | 1.55Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N14 | HN1A | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.1° | 119.8° |
| C1 | C6 | C52 | 120.9° | 119.4° |
| C6 | C1 | O18 | 119.7° | 120.1° |
| C1 | C6 | H6 | 119.6° | 120.3° |
| C1 | C2 | C3 | 119.0° | 120.6° |
| C2 | C1 | O18 | 120.3° | 120.1° |
| C1 | C2 | H2 | 120.5° | 119.7° |
| C2 | C3 | C4 | 121.3° | 120.2° |
| C3 | C2 | H2 | 120.5° | 119.7° |
| C2 | C3 | H3 | 119.4° | 119.9° |
| C3 | C4 | C21 | 119.9° | 119.9° |
| C3 | C4 | C52 | 118.3° | 119.1° |
| C4 | C3 | H3 | 119.3° | 119.9° |
| C21 | C4 | C52 | 121.7° | 121.0° |
| C4 | C21 | C20 | 118.4° | 111.9° |
| C4 | C21 | H21 | 106.6° | 109.0° |
| C4 | C21 | H9 | 104.5° | 109.0° |
| C4 | C52 | C10 | 119.2° | 118.0° |
| C4 | C52 | C6 | 120.4° | 120.9° |
| C10 | C52 | C6 | 120.3° | 121.1° |
| C52 | C10 | C9 | 120.5° | 119.0° |
| C52 | C10 | N13 | 124.4° | 126.9° |
| C52 | C6 | H6 | 119.5° | 120.3° |
| O26 | P8 | O18 | 111.7° | 109.5° |
| O26 | P8 | O27 | 108.2° | 109.5° |
| O26 | P8 | O28 | 106.6° | 109.4° |
| P8 | O26 | HO26 | 109.5° | 114.0° |
| S11 | C9 | C10 | 108.5° | 108.9° |
| C9 | S11 | C12 | 92.8° | 90.1° |
| S11 | C9 | C20 | 124.2° | 128.0° |
| C9 | C10 | N13 | 115.1° | 114.1° |
| C10 | C9 | C20 | 127.2° | 123.1° |
| C10 | N13 | C12 | 111.3° | 117.4° |
| S11 | C12 | N14 | 122.3° | 125.3° |
| S11 | C12 | N13 | 112.3° | 109.5° |
| N14 | C12 | N13 | 125.5° | 125.2° |
| C12 | N14 | HN14 | 109.5° | 119.9° |
| C12 | N14 | HN1A | 109.5° | 120.0° |
| C1 | O18 | P8 | 125.9° | 114.0° |
| O18 | P8 | O27 | 109.8° | 109.5° |
| O18 | P8 | O28 | 112.1° | 109.5° |
| C9 | C20 | C21 | 110.5° | 109.7° |
| C9 | C20 | H20 | 109.1° | 109.4° |
| C9 | C20 | H7 | 108.9° | 109.4° |
| C21 | C20 | H20 | 109.2° | 109.5° |
| C21 | C20 | H7 | 108.9° | 109.4° |
| C20 | C21 | H21 | 106.6° | 109.0° |
| C20 | C21 | H9 | 104.5° | 109.0° |
| O27 | P8 | O28 | 108.2° | 109.5° |
| P8 | O28 | HO28 | 109.5° | 114.0° |
| HN14 | N14 | HN1A | 109.5° | 120.1° |
| H20 | C20 | H7 | 110.3° | 109.4° |
| H21 | C21 | H9 | 116.8° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | O18 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C1 | C6 | C52 | C4 | 0.1° | 1.2° |
| C1 | C6 | C52 | C10 | 179.5° | 177.7° |
| C1 | C6 | C52 | H6 | 180.0° | 180.0° |
| C6 | C1 | O18 | P8 | 9.1° | 90.1° |
| C6 | C1 | C2 | H2 | 179.8° | 179.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | C52 | 0.1° | 0.3° |
| C2 | C1 | O18 | P8 | 171.0° | 89.8° |
| C1 | C2 | C3 | H3 | 179.9° | 179.5° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C21 | 179.8° | 178.3° |
| C2 | C3 | C4 | C52 | 0.0° | 0.4° |
| C3 | C2 | C1 | O18 | 180.0° | 179.6° |
| C3 | C4 | C21 | C52 | 179.8° | 178.6° |
| C3 | C4 | C52 | C10 | 179.6° | 177.7° |
| C3 | C4 | C52 | C6 | 0.1° | 1.2° |
| C3 | C4 | C21 | C20 | 166.9° | 146.3° |
| C4 | C3 | C2 | H2 | 179.9° | 179.5° |
| C3 | C4 | C21 | H21 | 46.9° | 93.1° |
| C3 | C4 | C21 | H9 | 77.3° | 25.7° |
| C21 | C4 | C52 | C10 | 0.6° | 3.6° |
| C21 | C4 | C52 | C6 | 179.9° | 177.4° |
| C4 | C21 | C20 | C9 | 18.0° | 46.5° |
| C4 | C21 | C20 | H21 | 120.0° | 120.6° |
| C4 | C21 | C20 | H9 | 115.8° | 120.6° |
| C21 | C4 | C3 | H3 | 0.1° | 1.7° |
| C4 | C21 | C20 | H20 | 137.9° | 73.6° |
| C4 | C21 | C20 | H7 | 101.6° | 166.6° |
| C4 | C21 | H21 | H9 | 116.3° | 118.8° |
| C4 | C52 | C10 | C6 | 179.5° | 178.9° |
| C4 | C52 | C10 | C9 | 5.8° | 14.4° |
| C4 | C52 | C10 | N13 | 173.6° | 165.3° |
| C52 | C4 | C21 | C20 | 13.3° | 35.1° |
| C52 | C4 | C3 | H3 | 179.9° | 179.7° |
| C4 | C52 | C6 | H6 | 179.9° | 178.9° |
| C52 | C4 | C21 | H21 | 133.3° | 85.6° |
| C52 | C4 | C21 | H9 | 102.5° | 155.7° |
| C52 | C10 | C9 | S11 | 179.6° | 179.1° |
| C52 | C10 | C9 | N13 | 179.4° | 179.8° |
| C52 | C10 | N13 | C12 | 179.5° | 179.2° |
| C52 | C10 | C9 | C20 | 1.4° | 1.5° |
| C10 | C52 | C6 | H6 | 0.5° | 2.2° |
| C6 | C52 | C10 | C9 | 173.7° | 164.5° |
| C6 | C52 | C10 | N13 | 6.9° | 15.8° |
| C52 | C6 | C1 | O18 | 180.0° | 179.5° |
| O26 | P8 | O18 | C1 | 59.9° | 65.0° |
| O26 | P8 | O18 | O27 | 120.1° | 120.0° |
| O26 | P8 | O18 | O28 | 119.6° | 120.0° |
| O26 | P8 | O27 | O28 | 115.1° | 120.0° |
| O26 | P8 | O28 | HO28 | 177.9° | 60.0° |
| S11 | C9 | C10 | C20 | 179.0° | 179.4° |
| S11 | C9 | C10 | N13 | 0.2° | 0.7° |
| C9 | S11 | C12 | N14 | 179.7° | 179.8° |
| C9 | S11 | C12 | N13 | 0.1° | 0.2° |
| S11 | C9 | C20 | C21 | 168.1° | 148.4° |
| S11 | C9 | C20 | H20 | 48.1° | 91.5° |
| S11 | C9 | C20 | H7 | 72.3° | 28.3° |
| C10 | C9 | S11 | C12 | 0.2° | 0.5° |
| C9 | C10 | N13 | C12 | 0.1° | 0.6° |
| C10 | C9 | C20 | C21 | 13.1° | 32.4° |
| C10 | C9 | C20 | H20 | 133.1° | 87.7° |
| C10 | C9 | C20 | H7 | 106.5° | 152.5° |
| C10 | N13 | C12 | S11 | 0.0° | 0.2° |
| C10 | N13 | C12 | N14 | 179.8° | 179.8° |
| N13 | C10 | C9 | C20 | 179.2° | 178.7° |
| S11 | C12 | N14 | N13 | 179.9° | 180.0° |
| C12 | S11 | C9 | C20 | 179.2° | 178.8° |
| S11 | C12 | N14 | HN14 | 83.7° | 0.1° |
| S11 | C12 | N14 | HN1A | 36.3° | 180.0° |
| C12 | N14 | HN14 | HN1A | 120.0° | 179.9° |
| N13 | C12 | N14 | HN14 | 96.5° | 180.0° |
| N13 | C12 | N14 | HN1A | 143.5° | 0.0° |
| C1 | O18 | P8 | O27 | 180.0° | 55.0° |
| C1 | O18 | P8 | O28 | 59.6° | 175.0° |
| O18 | C1 | C2 | H2 | 0.0° | 0.4° |
| O18 | C1 | C6 | H6 | 0.1° | 0.4° |
| O18 | P8 | O27 | O28 | 122.7° | 120.0° |
| O18 | P8 | O26 | HO26 | 127.2° | 60.0° |
| O18 | P8 | O28 | HO28 | 55.4° | 180.0° |
| C9 | C20 | C21 | H20 | 120.0° | 120.1° |
| C9 | C20 | C21 | H7 | 119.6° | 120.0° |
| C9 | C20 | H20 | H7 | 119.6° | 119.9° |
| C9 | C20 | C21 | H21 | 138.0° | 74.1° |
| C9 | C20 | C21 | H9 | 97.8° | 167.1° |
| C21 | C20 | H20 | H7 | 119.6° | 119.9° |
| C20 | C21 | H21 | H9 | 116.3° | 118.8° |
| O27 | P8 | O26 | HO26 | 111.8° | 180.0° |
| O27 | P8 | O28 | HO28 | 65.9° | 60.0° |
| O28 | P8 | O26 | HO26 | 4.5° | 60.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.5° |
| H20 | C20 | C21 | H21 | 102.1° | 165.8° |
| H20 | C20 | C21 | H9 | 22.2° | 47.1° |
| H7 | C20 | C21 | H21 | 18.4° | 45.9° |
| H7 | C20 | C21 | H9 | 142.6° | 72.8° |
