R2C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | O10 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | N12 | sing | 1.39Å | 1.45Å | |
| C5 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.51Å | |
| C7 | O9 | doub | 1.22Å | 1.23Å | |
| C7 | O8 | sing | 1.35Å | 1.31Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.40Å | 1.44Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.55Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.45Å | Aromatic |
| C16 | O19 | sing | 1.36Å | 1.42Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O19 | C20 | sing | 1.36Å | 1.41Å | |
| C20 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 121.5° | 119.8° |
| C6 | C1 | H1 | 119.3° | 120.1° |
| C1 | C6 | C5 | 119.6° | 119.6° |
| C1 | C6 | C7 | 117.7° | 120.2° |
| C2 | C1 | H1 | 119.3° | 120.1° |
| C1 | C2 | C3 | 118.7° | 120.3° |
| C1 | C2 | O10 | 121.6° | 119.9° |
| C3 | C2 | O10 | 119.7° | 119.9° |
| C2 | C3 | C4 | 121.6° | 120.4° |
| C2 | C3 | H3 | 119.2° | 119.8° |
| C2 | O10 | C11 | 119.6° | 117.0° |
| C4 | C3 | H3 | 119.2° | 119.8° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | N12 | 121.5° | 120.1° |
| C4 | C5 | C6 | 118.9° | 119.8° |
| N12 | C5 | C6 | 119.6° | 120.1° |
| C5 | N12 | C13 | 124.9° | 120.0° |
| C5 | N12 | HN12 | 117.5° | 120.0° |
| C5 | C6 | C7 | 122.7° | 120.2° |
| C6 | C7 | O9 | 118.7° | 120.0° |
| C6 | C7 | O8 | 121.8° | 120.0° |
| O9 | C7 | O8 | 119.6° | 120.0° |
| C7 | O8 | HO8 | 109.5° | 117.0° |
| O10 | C11 | H111 | 109.5° | 109.4° |
| O10 | C11 | H112 | 109.5° | 109.5° |
| O10 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C13 | N12 | HN12 | 117.6° | 120.0° |
| N12 | C13 | C18 | 119.2° | 120.0° |
| N12 | C13 | C14 | 121.7° | 120.0° |
| C18 | C13 | C14 | 119.0° | 120.0° |
| C13 | C18 | C17 | 120.3° | 120.0° |
| C13 | C18 | H18 | 119.8° | 120.0° |
| C13 | C14 | C15 | 118.6° | 120.0° |
| C13 | C14 | H14 | 120.7° | 120.0° |
| C15 | C14 | H14 | 120.7° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C15 | C16 | O19 | 118.4° | 120.0° |
| C17 | C16 | O19 | 121.3° | 120.0° |
| C16 | C17 | C18 | 121.7° | 120.0° |
| C16 | C17 | H17 | 119.2° | 119.9° |
| C16 | O19 | C20 | 126.6° | 118.0° |
| C18 | C17 | H17 | 119.2° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| O19 | C20 | C21 | 124.0° | 120.0° |
| O19 | C20 | C25 | 117.0° | 120.1° |
| C21 | C20 | C25 | 119.0° | 119.9° |
| C20 | C21 | C22 | 121.0° | 119.9° |
| C20 | C21 | H21 | 119.5° | 120.0° |
| C20 | C25 | C24 | 119.9° | 120.0° |
| C20 | C25 | H25 | 120.1° | 120.0° |
| C22 | C21 | H21 | 119.5° | 120.1° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H22 | 120.1° | 119.9° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.4° | 120.1° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C24 | C23 | H23 | 120.3° | 119.9° |
| C23 | C24 | C25 | 121.0° | 120.0° |
| C23 | C24 | H24 | 119.5° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | O10 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | N12 | 179.9° | 179.9° |
| C1 | C6 | C5 | C7 | 179.9° | 179.9° |
| C1 | C6 | C7 | O9 | 161.7° | 177.0° |
| C1 | C6 | C7 | O8 | 18.3° | 3.0° |
| C1 | C2 | C3 | O10 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C1 | C2 | O10 | C11 | 0.2° | 180.0° |
| H1 | C1 | C2 | C3 | 179.7° | 179.8° |
| H1 | C1 | C2 | O10 | 0.2° | 0.3° |
| H1 | C1 | C6 | C5 | 179.6° | 179.8° |
| H1 | C1 | C6 | C7 | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | O10 | C11 | 179.3° | 0.1° |
| O10 | C2 | C3 | C4 | 179.5° | 180.0° |
| O10 | C2 | C3 | H3 | 0.5° | 0.1° |
| C2 | O10 | C11 | H111 | 9.3° | 180.0° |
| C2 | O10 | C11 | H112 | 110.7° | 60.0° |
| C2 | O10 | C11 | H113 | 129.3° | 60.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N12 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | N12 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | N12 | C13 | 0.5° | 100.3° |
| C4 | C5 | N12 | HN12 | 179.5° | 79.6° |
| H4 | C4 | C5 | N12 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| N12 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C5 | N12 | C13 | C18 | 135.1° | 174.3° |
| C5 | N12 | C13 | C14 | 45.1° | 6.0° |
| C5 | C6 | C7 | O9 | 18.2° | 3.1° |
| C5 | C6 | C7 | O8 | 161.8° | 176.9° |
| C6 | C5 | N12 | C13 | 179.7° | 79.7° |
| C6 | C5 | N12 | HN12 | 0.3° | 100.3° |
| C6 | C7 | O9 | O8 | 180.0° | 180.0° |
| C6 | C7 | O8 | HO8 | 180.0° | 180.0° |
| O9 | C7 | O8 | HO8 | 0.0° | 0.0° |
| O10 | C11 | H111 | H112 | 120.0° | 120.0° |
| O10 | C11 | H111 | H113 | 120.0° | 120.0° |
| O10 | C11 | H112 | H113 | 120.0° | 120.1° |
| H111 | C11 | H112 | H113 | 119.9° | 120.0° |
| N12 | C13 | C18 | C14 | 179.8° | 179.7° |
| N12 | C13 | C14 | C15 | 179.9° | 180.0° |
| N12 | C13 | C14 | H14 | 0.1° | 0.0° |
| N12 | C13 | C18 | C17 | 179.8° | 179.7° |
| N12 | C13 | C18 | H18 | 0.2° | 0.0° |
| HN12 | N12 | C13 | C18 | 44.9° | 5.7° |
| HN12 | N12 | C13 | C14 | 134.9° | 174.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.3° |
| C18 | C13 | C14 | H14 | 179.7° | 179.7° |
| C13 | C18 | C17 | C16 | 0.2° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C13 | C18 | C17 | H17 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.3° | 0.5° |
| C14 | C13 | C18 | H18 | 179.7° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | O19 | 176.4° | 180.0° |
| H14 | C14 | C15 | C16 | 180.0° | 180.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| C15 | C16 | C17 | O19 | 176.5° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C15 | C16 | O19 | C20 | 150.2° | 72.1° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | O19 | 3.6° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 179.8° | 179.8° |
| C17 | C16 | O19 | C20 | 33.2° | 107.8° |
| O19 | C16 | C17 | C18 | 176.4° | 179.7° |
| O19 | C16 | C17 | H17 | 3.6° | 0.0° |
| C16 | O19 | C20 | C21 | 40.1° | 5.8° |
| C16 | O19 | C20 | C25 | 139.4° | 174.6° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| O19 | C20 | C21 | C25 | 179.5° | 179.7° |
| O19 | C20 | C21 | C22 | 179.4° | 180.0° |
| O19 | C20 | C21 | H21 | 0.6° | 0.1° |
| O19 | C20 | C25 | C24 | 179.3° | 179.7° |
| O19 | C20 | C25 | H25 | 0.7° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.2° | 0.6° |
| C21 | C20 | C25 | H25 | 179.8° | 179.7° |
| C25 | C20 | C21 | C22 | 0.1° | 0.3° |
| C25 | C20 | C21 | H21 | 179.9° | 179.7° |
| C20 | C25 | C24 | C23 | 0.1° | 0.6° |
| C20 | C25 | C24 | H25 | 180.0° | 179.7° |
| C20 | C25 | C24 | H24 | 179.8° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.9° | 179.9° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | H25 | 179.9° | 179.7° |
| H23 | C23 | C24 | C25 | 179.9° | 179.7° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
