55R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.26Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.51Å | |
| C5 | N8 | sing | 1.39Å | 1.38Å | |
| C3 | O2 | sing | 1.35Å | 1.25Å | |
| N8 | N9 | sing | 1.29Å | 1.32Å | |
| N9 | C10 | doub | 1.33Å | 1.32Å | |
| C10 | C11 | sing | 1.42Å | 1.47Å | |
| C10 | C15 | sing | 1.42Å | 1.49Å | |
| C11 | C12 | doub | 1.35Å | 1.37Å | |
| C15 | C14 | doub | 1.36Å | 1.38Å | |
| C12 | C13 | sing | 1.41Å | 1.47Å | |
| C14 | C13 | sing | 1.41Å | 1.48Å | |
| C13 | O16 | doub | 1.22Å | 1.26Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| N8 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.9° | 120.4° |
| C8 | C9 | C4 | 119.9° | 119.9° |
| C9 | C8 | H4 | 119.5° | 119.9° |
| C8 | C9 | H5 | 120.1° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.4° |
| C8 | C7 | H3 | 119.8° | 119.8° |
| C7 | C8 | H4 | 119.5° | 119.7° |
| C9 | C4 | C5 | 118.8° | 119.6° |
| C9 | C4 | C3 | 118.1° | 120.2° |
| C4 | C9 | H5 | 120.1° | 120.0° |
| C7 | C6 | C5 | 119.6° | 120.0° |
| C7 | C6 | H2 | 120.2° | 120.0° |
| C6 | C7 | H3 | 119.7° | 119.8° |
| C6 | C5 | C4 | 120.3° | 119.7° |
| C6 | C5 | N8 | 117.9° | 120.2° |
| C5 | C6 | H2 | 120.2° | 120.0° |
| O1 | C3 | C4 | 119.6° | 120.0° |
| O1 | C3 | O2 | 121.7° | 120.0° |
| C5 | C4 | C3 | 123.1° | 120.2° |
| C4 | C5 | N8 | 121.8° | 120.2° |
| C4 | C3 | O2 | 118.7° | 120.0° |
| C5 | N8 | N9 | 119.6° | 120.0° |
| C5 | N8 | H7 | 120.2° | 120.0° |
| C3 | O2 | H1 | 109.5° | 117.1° |
| N8 | N9 | C10 | 121.3° | 120.0° |
| N9 | N8 | H7 | 120.2° | 120.0° |
| N9 | C10 | C11 | 116.9° | 120.1° |
| N9 | C10 | C15 | 124.0° | 120.0° |
| C11 | C10 | C15 | 119.1° | 119.9° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C10 | C11 | H8 | 119.5° | 120.0° |
| C10 | C15 | C14 | 119.8° | 119.9° |
| C10 | C15 | H10 | 120.1° | 120.1° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C11 | C12 | H6 | 120.0° | 120.0° |
| C12 | C11 | H8 | 119.4° | 120.1° |
| C15 | C14 | C13 | 120.2° | 120.1° |
| C15 | C14 | H9 | 119.9° | 120.0° |
| C14 | C15 | H10 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C12 | C13 | O16 | 119.6° | 119.9° |
| C13 | C12 | H6 | 120.0° | 119.9° |
| C14 | C13 | O16 | 120.5° | 120.0° |
| C13 | C14 | H9 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H4 | 180.0° | 179.3° |
| C8 | C9 | C4 | H5 | 180.0° | 179.3° |
| C9 | C8 | C7 | C6 | 1.8° | 0.4° |
| C8 | C9 | C4 | C5 | 0.6° | 0.7° |
| C8 | C9 | C4 | C3 | 179.2° | 179.6° |
| C9 | C8 | C7 | H3 | 178.2° | 179.7° |
| C7 | C8 | C9 | C4 | 1.6° | 0.7° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.9° | 0.1° |
| C8 | C7 | C6 | H2 | 179.1° | 180.0° |
| C7 | C8 | C9 | H5 | 178.4° | 180.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.3° |
| C9 | C4 | C3 | O1 | 3.6° | 174.3° |
| C9 | C4 | C5 | C3 | 179.8° | 179.7° |
| C9 | C4 | C5 | N8 | 179.1° | 179.7° |
| C9 | C4 | C3 | O2 | 175.1° | 5.7° |
| C4 | C9 | C8 | H4 | 178.4° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | N8 | 179.0° | 180.0° |
| C6 | C7 | C8 | H4 | 178.2° | 179.7° |
| C6 | C5 | C4 | N8 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C6 | C5 | N8 | N9 | 6.5° | 5.4° |
| C5 | C6 | C7 | H3 | 179.1° | 180.0° |
| C6 | C5 | N8 | H7 | 173.5° | 174.5° |
| O1 | C3 | C4 | C5 | 176.2° | 5.4° |
| O1 | C3 | C4 | O2 | 178.7° | 180.0° |
| O1 | C3 | O2 | H1 | 0.0° | 0.0° |
| C5 | C4 | C3 | O2 | 5.1° | 174.6° |
| C4 | C5 | N8 | N9 | 172.3° | 174.6° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C9 | H5 | 179.4° | 180.0° |
| C4 | C5 | N8 | H7 | 7.7° | 5.5° |
| C3 | C4 | C5 | N8 | 1.1° | 0.0° |
| C4 | C3 | O2 | H1 | 178.6° | 179.9° |
| C3 | C4 | C9 | H5 | 0.8° | 0.3° |
| C5 | N8 | N9 | H7 | 180.0° | 179.9° |
| C5 | N8 | N9 | C10 | 177.8° | 175.0° |
| N8 | C5 | C6 | H2 | 1.0° | 0.1° |
| N8 | N9 | C10 | C11 | 179.8° | 174.7° |
| N8 | N9 | C10 | C15 | 0.8° | 5.6° |
| N9 | C10 | C11 | C15 | 179.4° | 179.6° |
| N9 | C10 | C11 | C12 | 180.0° | 180.0° |
| N9 | C10 | C15 | C14 | 179.5° | 180.0° |
| N9 | C10 | C11 | H8 | 0.0° | 0.1° |
| N9 | C10 | C15 | H10 | 0.5° | 0.1° |
| C10 | N9 | N8 | H7 | 2.2° | 5.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 1.2° | 0.4° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H6 | 179.8° | 179.9° |
| C11 | C10 | C15 | H10 | 178.8° | 179.7° |
| C15 | C10 | C11 | C12 | 0.7° | 0.3° |
| C10 | C15 | C14 | H10 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.9° | 0.0° |
| C15 | C10 | C11 | H8 | 179.3° | 179.7° |
| C10 | C15 | C14 | H9 | 179.1° | 179.9° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C11 | C12 | C13 | O16 | 179.4° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.3° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | O16 | 178.9° | 180.0° |
| C12 | C13 | C14 | O16 | 178.9° | 179.8° |
| C13 | C12 | C11 | H8 | 179.8° | 179.9° |
| C12 | C13 | C14 | H9 | 179.9° | 179.7° |
| C14 | C13 | C12 | H6 | 179.5° | 179.8° |
| C13 | C14 | C15 | H10 | 179.1° | 180.0° |
| O16 | C13 | C12 | H6 | 0.6° | 0.0° |
| O16 | C13 | C14 | H9 | 1.2° | 0.0° |
| H2 | C6 | C7 | H3 | 0.9° | 0.1° |
| H3 | C7 | C8 | H4 | 1.8° | 0.4° |
| H4 | C8 | C9 | H5 | 1.7° | 0.7° |
| H6 | C12 | C11 | H8 | 0.2° | 0.0° |
| H9 | C14 | C15 | H10 | 0.9° | 0.0° |
