SYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C12 | sing | 1.48Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C21 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | P22 | sing | 1.82Å | 1.83Å | |
| P22 | O25 | doub | 1.48Å | 1.54Å | |
| P22 | O26 | sing | 1.61Å | 1.54Å | |
| P22 | O27 | sing | 1.61Å | 1.56Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.4° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | H1 | 121.3° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 122.4° | 120.3° |
| C6 | C1 | H1 | 121.3° | 120.0° |
| C1 | C6 | H6 | 118.8° | 119.8° |
| C2 | C3 | C4 | 122.5° | 119.8° |
| C2 | C3 | C12 | 118.7° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.1° |
| C4 | C3 | C12 | 118.8° | 120.1° |
| C3 | C4 | C5 | 117.3° | 119.8° |
| C3 | C4 | H4 | 121.3° | 120.1° |
| C3 | C12 | C13 | 122.6° | 120.5° |
| C3 | C12 | C17 | 116.6° | 120.6° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H4 | 121.3° | 120.1° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 118.8° | 119.9° |
| C13 | C12 | C17 | 120.7° | 118.9° |
| C12 | C13 | N14 | 118.3° | 120.6° |
| C12 | C13 | H13 | 120.9° | 119.8° |
| C12 | C17 | C16 | 119.6° | 118.3° |
| C12 | C17 | H17 | 120.2° | 120.8° |
| C13 | N14 | C15 | 121.7° | 121.8° |
| N14 | C13 | H13 | 120.9° | 119.6° |
| N14 | C15 | C16 | 120.9° | 121.0° |
| N14 | C15 | C21 | 121.6° | 119.5° |
| C16 | C15 | C21 | 117.5° | 119.5° |
| C15 | C16 | C17 | 118.3° | 119.3° |
| C15 | C16 | H16 | 120.8° | 120.4° |
| C15 | C21 | P22 | 113.3° | 109.5° |
| C15 | C21 | H21 | 108.2° | 109.4° |
| C15 | C21 | H21A | 108.2° | 109.4° |
| C17 | C16 | H16 | 120.8° | 120.4° |
| C16 | C17 | H17 | 120.2° | 120.9° |
| C21 | P22 | O25 | 112.8° | 109.5° |
| C21 | P22 | O26 | 105.7° | 109.5° |
| C21 | P22 | O27 | 110.9° | 109.5° |
| P22 | C21 | H21 | 108.2° | 109.5° |
| P22 | C21 | H21A | 108.2° | 109.5° |
| O25 | P22 | O26 | 109.4° | 109.4° |
| O25 | P22 | O27 | 116.2° | 109.5° |
| O26 | P22 | O27 | 100.6° | 109.5° |
| P22 | O26 | HO26 | 109.5° | 114.0° |
| P22 | O27 | HO27 | 109.5° | 114.0° |
| H21 | C21 | H21A | 110.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | C12 | 179.2° | 180.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.1° |
| C2 | C1 | C6 | H6 | 177.4° | 180.0° |
| C6 | C1 | C2 | C3 | 2.1° | 0.1° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 177.9° | 180.0° |
| C1 | C6 | C5 | H5 | 178.4° | 179.9° |
| C2 | C3 | C4 | C12 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C12 | C13 | 37.7° | 0.0° |
| C2 | C3 | C12 | C17 | 142.3° | 179.7° |
| C3 | C2 | C1 | H1 | 177.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C12 | C13 | 142.3° | 180.0° |
| C4 | C3 | C12 | C17 | 37.6° | 0.3° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C12 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | C12 | C13 | C17 | 179.9° | 179.8° |
| C3 | C12 | C13 | N14 | 175.2° | 180.0° |
| C3 | C12 | C17 | C16 | 176.3° | 179.8° |
| C12 | C3 | C2 | H2 | 0.8° | 0.0° |
| C12 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C12 | C13 | H13 | 4.8° | 0.0° |
| C3 | C12 | C17 | H17 | 3.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.4° | 180.0° |
| C5 | C6 | C1 | H1 | 177.4° | 179.8° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C12 | C13 | N14 | H13 | 180.0° | 180.0° |
| C12 | C13 | N14 | C15 | 6.8° | 0.0° |
| C13 | C12 | C17 | C16 | 3.8° | 0.4° |
| C13 | C12 | C17 | H17 | 176.3° | 179.7° |
| C17 | C12 | C13 | N14 | 4.8° | 0.2° |
| C12 | C17 | C16 | C15 | 4.4° | 0.4° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | C12 | C13 | H13 | 175.2° | 179.8° |
| C12 | C17 | C16 | H16 | 175.7° | 179.7° |
| C13 | N14 | C15 | C16 | 7.7° | 0.0° |
| C13 | N14 | C15 | C21 | 175.3° | 180.0° |
| N14 | C15 | C16 | C21 | 177.1° | 180.0° |
| N14 | C15 | C16 | C17 | 6.3° | 0.2° |
| N14 | C15 | C21 | P22 | 91.6° | 90.0° |
| C15 | N14 | C13 | H13 | 173.2° | 180.0° |
| N14 | C15 | C16 | H16 | 173.8° | 179.9° |
| N14 | C15 | C21 | H21 | 148.4° | 150.0° |
| N14 | C15 | C21 | H21A | 28.3° | 30.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C15 | C21 | P22 | 91.2° | 90.0° |
| C15 | C16 | C17 | H17 | 175.7° | 179.8° |
| C16 | C15 | C21 | H21 | 28.7° | 30.0° |
| C16 | C15 | C21 | H21A | 148.8° | 150.0° |
| C21 | C15 | C16 | C17 | 176.6° | 179.8° |
| C15 | C21 | P22 | H21 | 120.0° | 120.0° |
| C15 | C21 | P22 | H21A | 120.0° | 120.0° |
| C15 | C21 | P22 | O25 | 172.3° | 55.0° |
| C15 | C21 | P22 | O26 | 68.2° | 65.0° |
| C15 | C21 | P22 | O27 | 40.0° | 175.0° |
| C21 | C15 | C16 | H16 | 3.4° | 0.1° |
| C15 | C21 | H21 | H21A | 118.5° | 120.0° |
| C21 | P22 | O25 | O26 | 117.3° | 120.0° |
| C21 | P22 | O25 | O27 | 129.6° | 120.0° |
| C21 | P22 | O26 | O27 | 115.4° | 120.0° |
| P22 | C21 | H21 | H21A | 118.4° | 120.1° |
| C21 | P22 | O26 | HO26 | 121.7° | 60.0° |
| C21 | P22 | O27 | HO27 | 130.6° | 180.0° |
| O25 | P22 | O26 | O27 | 122.8° | 120.0° |
| O25 | P22 | C21 | H21 | 67.7° | 175.0° |
| O25 | P22 | C21 | H21A | 52.3° | 65.0° |
| O25 | P22 | O26 | HO26 | 0.0° | 180.0° |
| O25 | P22 | O27 | HO27 | 0.0° | 60.0° |
| O26 | P22 | C21 | H21 | 51.8° | 55.0° |
| O26 | P22 | C21 | H21A | 171.8° | 175.1° |
| O26 | P22 | O27 | HO27 | 118.0° | 60.0° |
| O27 | P22 | C21 | H21 | 160.0° | 65.0° |
| O27 | P22 | C21 | H21A | 80.0° | 55.0° |
| O27 | P22 | O26 | HO26 | 122.9° | 60.0° |
| H1 | C1 | C2 | H2 | 2.1° | 0.2° |
| H1 | C1 | C6 | H6 | 2.6° | 0.2° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 1.6° | 0.0° |
| H16 | C16 | C17 | H17 | 4.3° | 0.1° |
