NVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | N8 | sing | 1.40Å | 1.40Å | |
| C13 | N8 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| N8 | C9 | sing | 1.34Å | 1.36Å | |
| O14 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | O10 | sing | 1.34Å | 1.37Å | |
| C12 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| O10 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | O25 | sing | 1.36Å | 1.37Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| O25 | H6 | sing | 0.97Å | 0.95Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O7 | C4 | 119.0° | 117.0° |
| O7 | C8 | H11 | 109.5° | 109.5° |
| O7 | C8 | H12 | 109.5° | 109.4° |
| O7 | C8 | H13 | 109.5° | 109.4° |
| O7 | C4 | C3 | 118.3° | 120.0° |
| O7 | C4 | C5 | 122.4° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C4 | C3 | H8 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H9 | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C3 | C2 | H7 | 119.8° | 119.9° |
| C2 | C3 | H8 | 119.9° | 120.1° |
| C5 | C6 | C1 | 120.2° | 120.0° |
| C6 | C5 | H9 | 119.8° | 120.0° |
| C5 | C6 | H10 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.5° | 119.9° |
| C2 | C1 | N8 | 119.8° | 120.0° |
| C1 | C2 | H7 | 119.7° | 120.0° |
| C6 | C1 | N8 | 120.7° | 120.0° |
| C1 | C6 | H10 | 119.9° | 120.0° |
| C1 | N8 | C13 | 117.9° | 119.0° |
| C1 | N8 | C9 | 117.2° | 118.9° |
| N8 | C13 | C12 | 109.6° | 110.4° |
| C13 | N8 | C9 | 124.8° | 122.1° |
| N8 | C13 | H1 | 109.5° | 109.3° |
| N8 | C13 | H2 | 109.4° | 109.3° |
| C13 | C12 | C24 | 121.6° | 119.7° |
| C13 | C12 | C11 | 119.5° | 120.3° |
| C12 | C13 | H1 | 109.4° | 109.3° |
| C12 | C13 | H2 | 109.4° | 109.3° |
| N8 | C9 | O14 | 123.9° | 118.7° |
| N8 | C9 | O10 | 117.2° | 122.6° |
| O14 | C9 | O10 | 118.9° | 118.6° |
| C9 | O10 | C11 | 121.0° | 118.9° |
| C24 | C12 | C11 | 119.0° | 120.0° |
| C12 | C24 | C23 | 121.2° | 120.2° |
| C12 | C24 | H5 | 119.4° | 119.9° |
| C12 | C11 | O10 | 120.7° | 120.5° |
| C12 | C11 | C21 | 120.6° | 119.9° |
| C24 | C23 | C22 | 119.4° | 120.0° |
| C24 | C23 | H4 | 120.3° | 120.0° |
| C23 | C24 | H5 | 119.4° | 119.9° |
| O10 | C11 | C21 | 118.6° | 119.6° |
| C11 | C21 | C22 | 120.4° | 120.0° |
| C11 | C21 | H3 | 119.8° | 119.9° |
| C23 | C22 | C21 | 119.4° | 119.9° |
| C23 | C22 | O25 | 121.8° | 120.0° |
| C22 | C23 | H4 | 120.3° | 120.0° |
| C21 | C22 | O25 | 118.8° | 120.1° |
| C22 | C21 | H3 | 119.8° | 120.0° |
| C22 | O25 | H6 | 109.5° | 114.1° |
| H1 | C13 | H2 | 109.5° | 109.1° |
| H11 | C8 | H12 | 109.4° | 109.5° |
| H11 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | O7 | C4 | C3 | 160.6° | 180.0° |
| C8 | O7 | C4 | C5 | 21.3° | 0.0° |
| O7 | C8 | H11 | H12 | 120.0° | 119.9° |
| O7 | C8 | H11 | H13 | 120.0° | 120.0° |
| O7 | C8 | H12 | H13 | 120.0° | 119.9° |
| O7 | C4 | C3 | C5 | 178.2° | 180.0° |
| O7 | C4 | C3 | C2 | 179.4° | 180.0° |
| O7 | C4 | C5 | C6 | 179.4° | 179.7° |
| O7 | C4 | C3 | H8 | 0.6° | 0.0° |
| O7 | C4 | C5 | H9 | 0.6° | 0.0° |
| C4 | O7 | C8 | H11 | 180.0° | 60.0° |
| C4 | O7 | C8 | H12 | 60.0° | 179.9° |
| C4 | O7 | C8 | H13 | 60.0° | 60.1° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H7 | 179.8° | 180.0° |
| C3 | C4 | C5 | H9 | 178.8° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C5 | C4 | C3 | H8 | 178.9° | 180.0° |
| C4 | C5 | C6 | H10 | 179.5° | 180.0° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C3 | C2 | C1 | N8 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C5 | C6 | C1 | H10 | 180.0° | 179.4° |
| C5 | C6 | C1 | N8 | 179.9° | 179.6° |
| C2 | C1 | C6 | N8 | 179.7° | 179.8° |
| C2 | C1 | N8 | C13 | 114.7° | 90.3° |
| C2 | C1 | N8 | C9 | 62.6° | 89.4° |
| C1 | C2 | C3 | H8 | 179.8° | 180.0° |
| C2 | C1 | C6 | H10 | 179.6° | 179.9° |
| C6 | C1 | N8 | C13 | 65.6° | 90.0° |
| C6 | C1 | N8 | C9 | 117.0° | 90.3° |
| C6 | C1 | C2 | H7 | 179.5° | 179.7° |
| C1 | C6 | C5 | H9 | 179.5° | 179.7° |
| C1 | N8 | C13 | C9 | 177.2° | 179.7° |
| C1 | N8 | C13 | C12 | 158.9° | 162.5° |
| C1 | N8 | C9 | O14 | 5.4° | 0.4° |
| C1 | N8 | C9 | O10 | 177.4° | 179.6° |
| C1 | N8 | C13 | H1 | 81.0° | 42.2° |
| C1 | N8 | C13 | H2 | 39.0° | 77.2° |
| N8 | C1 | C2 | H7 | 0.2° | 0.1° |
| N8 | C1 | C6 | H10 | 0.1° | 0.3° |
| N8 | C13 | C12 | H1 | 120.0° | 120.3° |
| N8 | C13 | C12 | H2 | 120.0° | 120.3° |
| C13 | N8 | C9 | O14 | 171.7° | 179.9° |
| C13 | N8 | C9 | O10 | 5.5° | 0.1° |
| N8 | C13 | C12 | C24 | 160.9° | 163.1° |
| N8 | C13 | C12 | C11 | 20.5° | 16.9° |
| N8 | C13 | H1 | H2 | 120.0° | 119.6° |
| C12 | C13 | N8 | C9 | 23.9° | 17.2° |
| C13 | C12 | C24 | C11 | 178.6° | 180.0° |
| C13 | C12 | C24 | C23 | 179.2° | 180.0° |
| C13 | C12 | C11 | O10 | 0.1° | 0.0° |
| C13 | C12 | C11 | C21 | 179.3° | 180.0° |
| C12 | C13 | H1 | H2 | 119.9° | 119.5° |
| C13 | C12 | C24 | H5 | 0.8° | 0.1° |
| N8 | C9 | O14 | O10 | 177.2° | 180.0° |
| N8 | C9 | O10 | C11 | 19.1° | 19.3° |
| C9 | N8 | C13 | H1 | 96.1° | 137.5° |
| C9 | N8 | C13 | H2 | 143.9° | 103.1° |
| O14 | C9 | O10 | C11 | 163.5° | 160.7° |
| C9 | O10 | C11 | C12 | 21.8° | 18.9° |
| C9 | O10 | C11 | C21 | 159.0° | 161.1° |
| C12 | C24 | C23 | H5 | 180.0° | 179.9° |
| C24 | C12 | C11 | O10 | 178.6° | 180.0° |
| C24 | C12 | C11 | C21 | 0.7° | 0.0° |
| C12 | C24 | C23 | C22 | 0.2° | 0.0° |
| C24 | C12 | C13 | H1 | 79.0° | 42.8° |
| C24 | C12 | C13 | H2 | 40.9° | 76.6° |
| C12 | C24 | C23 | H4 | 179.7° | 180.0° |
| C11 | C12 | C24 | C23 | 0.6° | 0.1° |
| C12 | C11 | O10 | C21 | 179.2° | 180.0° |
| C12 | C11 | C21 | C22 | 0.1° | 0.0° |
| C11 | C12 | C13 | H1 | 99.6° | 137.2° |
| C11 | C12 | C13 | H2 | 140.5° | 103.4° |
| C12 | C11 | C21 | H3 | 179.8° | 179.9° |
| C11 | C12 | C24 | H5 | 179.4° | 179.9° |
| C24 | C23 | C22 | H4 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 1.0° | 0.0° |
| C24 | C23 | C22 | O25 | 178.6° | 180.0° |
| O10 | C11 | C21 | C22 | 179.4° | 180.0° |
| O10 | C11 | C21 | H3 | 0.6° | 0.1° |
| C11 | C21 | C22 | C23 | 1.0° | 0.0° |
| C11 | C21 | C22 | H3 | 180.0° | 179.9° |
| C11 | C21 | C22 | O25 | 178.6° | 180.0° |
| C23 | C22 | C21 | O25 | 179.6° | 180.0° |
| C23 | C22 | C21 | H3 | 179.0° | 179.9° |
| C22 | C23 | C24 | H5 | 179.8° | 179.9° |
| C23 | C22 | O25 | H6 | 180.0° | 90.0° |
| C21 | C22 | C23 | H4 | 178.9° | 180.0° |
| C21 | C22 | O25 | H6 | 0.4° | 90.0° |
| O25 | C22 | C21 | H3 | 1.4° | 0.1° |
| O25 | C22 | C23 | H4 | 1.4° | 0.0° |
| H4 | C23 | C24 | H5 | 0.3° | 0.1° |
| H7 | C2 | C3 | H8 | 0.2° | 0.0° |
| H9 | C5 | C6 | H10 | 0.5° | 0.3° |
| H11 | C8 | H12 | H13 | 120.0° | 120.1° |
