583
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | sing | 1.36Å | 1.37Å | |
| C11 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.48Å | 1.49Å | |
| O2 | C15 | sing | 1.36Å | 1.36Å | |
| C12 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C1 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | C11 | 121.0° | 119.9° |
| O1 | C14 | C10 | 119.1° | 119.9° |
| C14 | O1 | H1 | 109.5° | 114.0° |
| C14 | C11 | C7 | 120.0° | 120.0° |
| C11 | C14 | C10 | 119.9° | 120.2° |
| C14 | C11 | H3 | 120.0° | 120.0° |
| C11 | C7 | C3 | 120.7° | 120.0° |
| C7 | C11 | H3 | 120.0° | 120.0° |
| C11 | C7 | H9 | 119.6° | 120.1° |
| C14 | C10 | C6 | 119.9° | 120.0° |
| C14 | C10 | H12 | 120.1° | 120.0° |
| C7 | C3 | C6 | 118.5° | 119.8° |
| C7 | C3 | C1 | 121.1° | 120.1° |
| C3 | C7 | H9 | 119.6° | 120.0° |
| C10 | C6 | C3 | 121.0° | 120.0° |
| C10 | C6 | H8 | 119.5° | 120.0° |
| C6 | C10 | H12 | 120.0° | 120.0° |
| C6 | C3 | C1 | 120.4° | 120.1° |
| C3 | C6 | H8 | 119.5° | 120.0° |
| C3 | C1 | C2 | 129.3° | 126.3° |
| C3 | C1 | C4 | 125.8° | 126.2° |
| O2 | C15 | C12 | 121.7° | 120.0° |
| O2 | C15 | C13 | 118.2° | 119.9° |
| C15 | O2 | H2 | 109.5° | 114.0° |
| C15 | C12 | C8 | 119.9° | 120.1° |
| C12 | C15 | C13 | 120.0° | 120.2° |
| C15 | C12 | H4 | 120.1° | 119.9° |
| C12 | C8 | C5 | 120.5° | 119.9° |
| C8 | C12 | H4 | 120.1° | 120.0° |
| C12 | C8 | H10 | 119.7° | 120.0° |
| C15 | C13 | C9 | 119.9° | 120.1° |
| C15 | C13 | H5 | 120.0° | 120.0° |
| C8 | C5 | C9 | 118.8° | 119.9° |
| C8 | C5 | C2 | 120.8° | 120.0° |
| C5 | C8 | H10 | 119.7° | 120.1° |
| C13 | C9 | C5 | 120.8° | 119.9° |
| C9 | C13 | H5 | 120.1° | 119.9° |
| C13 | C9 | H11 | 119.6° | 120.1° |
| C2 | C1 | C4 | 104.9° | 107.5° |
| C1 | C2 | C5 | 130.9° | 126.1° |
| C1 | C2 | N1 | 107.1° | 107.8° |
| C1 | C4 | N2 | 110.7° | 107.8° |
| C1 | C4 | H6 | 124.6° | 126.1° |
| C9 | C5 | C2 | 120.3° | 120.1° |
| C5 | C9 | H11 | 119.6° | 120.0° |
| C5 | C2 | N1 | 121.7° | 126.1° |
| C2 | N1 | N2 | 110.9° | 108.5° |
| C4 | N2 | N1 | 106.4° | 108.4° |
| N2 | C4 | H6 | 124.6° | 126.1° |
| C4 | N2 | H7 | 126.8° | 125.8° |
| N1 | N2 | H7 | 126.8° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | C11 | C10 | 179.4° | 179.2° |
| O1 | C14 | C11 | C7 | 179.1° | 180.0° |
| O1 | C14 | C10 | C6 | 179.3° | 179.7° |
| O1 | C14 | C11 | H3 | 0.9° | 0.8° |
| O1 | C14 | C10 | H12 | 0.7° | 0.8° |
| C14 | C11 | C7 | H3 | 180.0° | 179.3° |
| C14 | C11 | C7 | C3 | 0.3° | 0.5° |
| C11 | C14 | C10 | C6 | 0.1° | 0.5° |
| C11 | C14 | O1 | H1 | 180.0° | 90.0° |
| C14 | C11 | C7 | H9 | 179.7° | 179.5° |
| C11 | C14 | C10 | H12 | 179.9° | 180.0° |
| C7 | C11 | C14 | C10 | 0.3° | 0.7° |
| C11 | C7 | C3 | H9 | 180.0° | 180.0° |
| C11 | C7 | C3 | C6 | 1.1° | 0.0° |
| C11 | C7 | C3 | C1 | 179.5° | 179.8° |
| C14 | C10 | C6 | H12 | 180.0° | 179.4° |
| C14 | C10 | C6 | C3 | 0.8° | 0.0° |
| C10 | C14 | O1 | H1 | 0.6° | 90.8° |
| C10 | C14 | C11 | H3 | 179.7° | 180.0° |
| C14 | C10 | C6 | H8 | 179.2° | 180.0° |
| C7 | C3 | C6 | C10 | 1.3° | 0.2° |
| C7 | C3 | C6 | C1 | 179.4° | 179.7° |
| C7 | C3 | C1 | C2 | 40.1° | 50.2° |
| C7 | C3 | C1 | C4 | 142.2° | 130.0° |
| C3 | C7 | C11 | H3 | 179.7° | 179.8° |
| C7 | C3 | C6 | H8 | 178.6° | 179.8° |
| C10 | C6 | C3 | H8 | 180.0° | 180.0° |
| C10 | C6 | C3 | C1 | 179.3° | 180.0° |
| C6 | C3 | C1 | C2 | 140.5° | 130.0° |
| C6 | C3 | C1 | C4 | 37.2° | 49.7° |
| C6 | C3 | C7 | H9 | 178.9° | 180.0° |
| C3 | C6 | C10 | H12 | 179.2° | 179.5° |
| C3 | C1 | C2 | C4 | 178.0° | 179.8° |
| C3 | C1 | C2 | C5 | 5.1° | 0.2° |
| C3 | C1 | C2 | N1 | 179.1° | 179.8° |
| C3 | C1 | C4 | N2 | 178.7° | 179.8° |
| C3 | C1 | C4 | H6 | 1.4° | 0.2° |
| C1 | C3 | C6 | H8 | 0.7° | 0.0° |
| C1 | C3 | C7 | H9 | 0.5° | 0.3° |
| O2 | C15 | C12 | C13 | 179.8° | 180.0° |
| O2 | C15 | C12 | C8 | 178.7° | 180.0° |
| O2 | C15 | C13 | C9 | 178.2° | 180.0° |
| O2 | C15 | C12 | H4 | 1.2° | 0.2° |
| O2 | C15 | C13 | H5 | 1.8° | 0.0° |
| C15 | C12 | C8 | H4 | 180.0° | 179.8° |
| C15 | C12 | C8 | C5 | 0.9° | 0.1° |
| C12 | C15 | C13 | C9 | 1.6° | 0.0° |
| C12 | C15 | O2 | H2 | 180.0° | 90.0° |
| C12 | C15 | C13 | H5 | 178.4° | 180.0° |
| C15 | C12 | C8 | H10 | 179.1° | 180.0° |
| C8 | C12 | C15 | C13 | 1.1° | 0.0° |
| C12 | C8 | C5 | H10 | 180.0° | 180.0° |
| C12 | C8 | C5 | C9 | 2.4° | 0.0° |
| C12 | C8 | C5 | C2 | 174.2° | 180.0° |
| C15 | C13 | C9 | H5 | 180.0° | 180.0° |
| C15 | C13 | C9 | C5 | 0.1° | 0.0° |
| C13 | C15 | O2 | H2 | 0.2° | 90.0° |
| C13 | C15 | C12 | H4 | 178.9° | 179.7° |
| C15 | C13 | C9 | H11 | 179.9° | 179.9° |
| C8 | C5 | C9 | C13 | 1.9° | 0.0° |
| C8 | C5 | C2 | C1 | 137.2° | 35.0° |
| C8 | C5 | C9 | C2 | 176.5° | 180.0° |
| C8 | C5 | C2 | N1 | 49.6° | 145.0° |
| C5 | C8 | C12 | H4 | 179.1° | 179.7° |
| C8 | C5 | C9 | H11 | 178.1° | 179.9° |
| C13 | C9 | C5 | H11 | 180.0° | 180.0° |
| C13 | C9 | C5 | C2 | 174.7° | 180.0° |
| C1 | C2 | C5 | C9 | 39.3° | 145.0° |
| C1 | C2 | C5 | N1 | 173.3° | 180.0° |
| C2 | C1 | C4 | N2 | 0.5° | 0.0° |
| C1 | C2 | N1 | N2 | 1.3° | 0.0° |
| C2 | C1 | C4 | H6 | 179.5° | 180.0° |
| C4 | C1 | C2 | C5 | 172.9° | 180.0° |
| C4 | C1 | C2 | N1 | 1.1° | 0.0° |
| C1 | C4 | N2 | H6 | 180.0° | 180.0° |
| C1 | C4 | N2 | N1 | 0.3° | 0.0° |
| C1 | C4 | N2 | H7 | 179.8° | 180.0° |
| C9 | C5 | C2 | N1 | 134.0° | 35.0° |
| C5 | C9 | C13 | H5 | 179.9° | 180.0° |
| C9 | C5 | C8 | H10 | 177.6° | 180.0° |
| C5 | C2 | N1 | N2 | 173.4° | 180.0° |
| C2 | C5 | C8 | H10 | 5.8° | 0.0° |
| C2 | C5 | C9 | H11 | 5.3° | 0.0° |
| C2 | N1 | N2 | C4 | 1.0° | 0.0° |
| C2 | N1 | N2 | H7 | 179.0° | 180.0° |
| C4 | N2 | N1 | H7 | 180.0° | 180.0° |
| N1 | N2 | C4 | H6 | 179.7° | 180.0° |
| H3 | C11 | C7 | H9 | 0.3° | 0.2° |
| H4 | C12 | C8 | H10 | 0.9° | 0.2° |
| H5 | C13 | C9 | H11 | 0.1° | 0.0° |
| H6 | C4 | N2 | H7 | 0.3° | 0.0° |
| H8 | C6 | C10 | H12 | 0.8° | 0.5° |
