201
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C23 | sing | 1.48Å | 1.49Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.50Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C23 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C23 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C8 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C12 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C16 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.49Å | Aromatic |
| C13 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C17 | C19 | doub | 1.39Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C22 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C20 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C5 | O1 | sing | 1.35Å | 1.31Å | |
| C5 | O2 | doub | 1.21Å | 1.31Å | |
| C11 | O3 | doub | 1.22Å | 1.26Å | |
| C11 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C4 | C6 | 119.4° | 120.0° |
| C2 | C4 | C5 | 120.8° | 120.0° |
| C4 | C2 | C3 | 120.6° | 120.0° |
| C4 | C2 | H2 | 119.9° | 120.0° |
| C6 | C4 | C5 | 119.8° | 120.0° |
| C4 | C6 | C7 | 121.1° | 119.9° |
| C4 | C6 | H6 | 119.7° | 120.0° |
| C4 | C5 | O1 | 120.2° | 120.0° |
| C4 | C5 | O2 | 121.0° | 120.0° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | C1 | 118.9° | 120.0° |
| C2 | C3 | C23 | 121.1° | 120.0° |
| C1 | C3 | C23 | 120.1° | 120.0° |
| C3 | C1 | C7 | 121.3° | 120.0° |
| C3 | C1 | H1 | 119.3° | 120.0° |
| C3 | C23 | C8 | 119.8° | 120.0° |
| C3 | C23 | C9 | 121.5° | 120.0° |
| C7 | C1 | H1 | 119.4° | 120.0° |
| C1 | C7 | C6 | 118.8° | 120.0° |
| C1 | C7 | C11 | 120.3° | 120.0° |
| C6 | C7 | C11 | 120.9° | 120.0° |
| C7 | C6 | H6 | 119.2° | 120.0° |
| C7 | C11 | O3 | 119.5° | 120.0° |
| C7 | C11 | N1 | 121.8° | 120.0° |
| C8 | C23 | C9 | 118.6° | 120.0° |
| C23 | C8 | C12 | 120.9° | 120.0° |
| C23 | C8 | H8 | 120.1° | 120.0° |
| C23 | C9 | C13 | 120.4° | 120.0° |
| C23 | C9 | H9 | 120.3° | 120.0° |
| C12 | C8 | H8 | 119.0° | 120.0° |
| C8 | C12 | C16 | 120.6° | 120.0° |
| C8 | C12 | H12 | 119.3° | 120.0° |
| C16 | C12 | H12 | 120.1° | 120.0° |
| C12 | C16 | C13 | 119.0° | 120.0° |
| C12 | C16 | C17 | 119.8° | 120.0° |
| C13 | C16 | C17 | 121.3° | 120.0° |
| C16 | C13 | C9 | 120.4° | 120.0° |
| C16 | C13 | H13 | 120.2° | 120.1° |
| C16 | C17 | C19 | 121.1° | 120.1° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C9 | C13 | H13 | 119.3° | 120.0° |
| C13 | C9 | H9 | 119.3° | 120.0° |
| C19 | C17 | C18 | 118.9° | 119.7° |
| C17 | C19 | C22 | 120.3° | 119.9° |
| C17 | C19 | H19 | 120.3° | 120.0° |
| C17 | C18 | C20 | 120.4° | 119.9° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C22 | C19 | H19 | 119.5° | 120.1° |
| C19 | C22 | C21 | 120.4° | 120.1° |
| C19 | C22 | H22 | 119.9° | 119.9° |
| C21 | C22 | H22 | 119.7° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C20 | C21 | H21 | 120.0° | 119.9° |
| C21 | C20 | C18 | 120.1° | 120.2° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C18 | C20 | H20 | 120.0° | 119.9° |
| C20 | C18 | H18 | 119.3° | 120.1° |
| O1 | C5 | O2 | 118.9° | 120.0° |
| C5 | O1 | HO1 | 120.1° | 120.0° |
| O3 | C11 | N1 | 118.7° | 120.0° |
| C11 | N1 | HN11 | 118.7° | 120.0° |
| C11 | N1 | HN12 | 121.7° | 120.0° |
| HN11 | N1 | HN12 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C4 | C6 | C5 | 179.9° | 179.9° |
| C4 | C2 | C3 | H2 | 180.0° | 180.0° |
| C4 | C2 | C3 | C1 | 0.2° | 0.2° |
| C4 | C2 | C3 | C23 | 179.4° | 180.0° |
| C2 | C4 | C6 | C7 | 0.3° | 0.0° |
| C2 | C4 | C6 | H6 | 179.7° | 180.0° |
| C2 | C4 | C5 | O1 | 179.9° | 180.0° |
| C2 | C4 | C5 | O2 | 0.2° | 0.1° |
| C6 | C4 | C2 | C3 | 0.3° | 0.1° |
| C6 | C4 | C2 | H2 | 179.6° | 179.9° |
| C4 | C6 | C7 | C1 | 0.2° | 0.2° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C11 | 179.9° | 180.0° |
| C6 | C4 | C5 | O1 | 0.1° | 0.0° |
| C6 | C4 | C5 | O2 | 179.9° | 180.0° |
| C5 | C4 | C2 | C3 | 179.8° | 180.0° |
| C5 | C4 | C2 | H2 | 0.2° | 0.0° |
| C5 | C4 | C6 | C7 | 179.8° | 180.0° |
| C5 | C4 | C6 | H6 | 0.2° | 0.1° |
| C4 | C5 | O1 | O2 | 179.9° | 180.0° |
| C4 | C5 | O1 | HO1 | 180.0° | 180.0° |
| C2 | C3 | C1 | C23 | 179.6° | 179.8° |
| C2 | C3 | C1 | C7 | 0.1° | 0.5° |
| C2 | C3 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C23 | C8 | 57.2° | 40.0° |
| C2 | C3 | C23 | C9 | 123.3° | 140.3° |
| H2 | C2 | C3 | C1 | 179.8° | 179.8° |
| H2 | C2 | C3 | C23 | 0.7° | 0.0° |
| C3 | C1 | C7 | H1 | 180.0° | 179.5° |
| C3 | C1 | C7 | C6 | 0.1° | 0.5° |
| C3 | C1 | C7 | C11 | 179.9° | 179.7° |
| C1 | C3 | C23 | C8 | 122.3° | 139.7° |
| C1 | C3 | C23 | C9 | 57.2° | 40.0° |
| C23 | C3 | C1 | C7 | 179.5° | 179.7° |
| C23 | C3 | C1 | H1 | 0.5° | 0.2° |
| C3 | C23 | C8 | C9 | 179.5° | 179.7° |
| C3 | C23 | C8 | C12 | 179.2° | 180.0° |
| C3 | C23 | C8 | H8 | 0.8° | 0.1° |
| C3 | C23 | C9 | C13 | 179.2° | 179.7° |
| C3 | C23 | C9 | H9 | 0.8° | 0.2° |
| C1 | C7 | C6 | C11 | 179.9° | 179.7° |
| C1 | C7 | C6 | H6 | 179.8° | 179.7° |
| C1 | C7 | C11 | O3 | 3.1° | 0.3° |
| C1 | C7 | C11 | N1 | 177.0° | 179.7° |
| H1 | C1 | C7 | C6 | 179.9° | 180.0° |
| H1 | C1 | C7 | C11 | 0.1° | 0.2° |
| C6 | C7 | C11 | O3 | 176.8° | 180.0° |
| C6 | C7 | C11 | N1 | 3.1° | 0.0° |
| C11 | C7 | C6 | H6 | 0.1° | 0.0° |
| C7 | C11 | O3 | N1 | 179.9° | 180.0° |
| C7 | C11 | N1 | HN11 | 0.1° | 180.0° |
| C7 | C11 | N1 | HN12 | 180.0° | 0.3° |
| C23 | C8 | C12 | H8 | 180.0° | 179.9° |
| C23 | C8 | C12 | C16 | 0.1° | 0.0° |
| C23 | C8 | C12 | H12 | 179.9° | 179.9° |
| C8 | C23 | C9 | C13 | 0.2° | 0.5° |
| C8 | C23 | C9 | H9 | 179.8° | 179.9° |
| C9 | C23 | C8 | C12 | 0.3° | 0.3° |
| C9 | C23 | C8 | H8 | 179.7° | 179.8° |
| C23 | C9 | C13 | C16 | 0.0° | 0.5° |
| C23 | C9 | C13 | H9 | 180.0° | 179.5° |
| C23 | C9 | C13 | H13 | 180.0° | 179.7° |
| C8 | C12 | C16 | H12 | 180.0° | 179.9° |
| C8 | C12 | C16 | C13 | 0.2° | 0.1° |
| C8 | C12 | C16 | C17 | 179.2° | 179.9° |
| H8 | C8 | C12 | C16 | 179.9° | 179.9° |
| H8 | C8 | C12 | H12 | 0.1° | 0.0° |
| C12 | C16 | C13 | C17 | 179.4° | 180.0° |
| C12 | C16 | C13 | C9 | 0.2° | 0.2° |
| C12 | C16 | C13 | H13 | 179.8° | 180.0° |
| C12 | C16 | C17 | C19 | 68.2° | 140.3° |
| C12 | C16 | C17 | C18 | 111.4° | 40.0° |
| H12 | C12 | C16 | C13 | 179.9° | 180.0° |
| H12 | C12 | C16 | C17 | 0.8° | 0.0° |
| C16 | C13 | C9 | H13 | 180.0° | 179.8° |
| C16 | C13 | C9 | H9 | 180.0° | 180.0° |
| C13 | C16 | C17 | C19 | 112.4° | 39.7° |
| C13 | C16 | C17 | C18 | 68.0° | 140.0° |
| C17 | C16 | C13 | C9 | 179.2° | 179.8° |
| C17 | C16 | C13 | H13 | 0.8° | 0.0° |
| C16 | C17 | C19 | C18 | 179.6° | 179.8° |
| C16 | C17 | C19 | C22 | 179.6° | 180.0° |
| C16 | C17 | C19 | H19 | 0.4° | 0.1° |
| C16 | C17 | C18 | C20 | 179.6° | 179.7° |
| C16 | C17 | C18 | H18 | 0.4° | 0.2° |
| H13 | C13 | C9 | H9 | 0.0° | 0.2° |
| C17 | C19 | C22 | H19 | 180.0° | 179.9° |
| C17 | C19 | C22 | C21 | 0.0° | 0.0° |
| C17 | C19 | C22 | H22 | 180.0° | 180.0° |
| C19 | C17 | C18 | C20 | 0.0° | 0.5° |
| C19 | C17 | C18 | H18 | 180.0° | 180.0° |
| C18 | C17 | C19 | C22 | 0.0° | 0.2° |
| C18 | C17 | C19 | H19 | 180.0° | 179.8° |
| C17 | C18 | C20 | C21 | 0.0° | 0.5° |
| C17 | C18 | C20 | H18 | 180.0° | 179.5° |
| C17 | C18 | C20 | H20 | 180.0° | 179.7° |
| C19 | C22 | C21 | H22 | 180.0° | 180.0° |
| C19 | C22 | C21 | C20 | 0.0° | 0.1° |
| C19 | C22 | C21 | H21 | 179.9° | 180.0° |
| H19 | C19 | C22 | C21 | 180.0° | 179.9° |
| H19 | C19 | C22 | H22 | 0.0° | 0.1° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C18 | 0.0° | 0.3° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| H22 | C22 | C21 | C20 | 180.0° | 179.9° |
| H22 | C22 | C21 | H21 | 0.0° | 0.0° |
| C21 | C20 | C18 | H20 | 180.0° | 179.7° |
| C21 | C20 | C18 | H18 | 180.0° | 180.0° |
| H21 | C21 | C20 | C18 | 179.9° | 179.8° |
| H21 | C21 | C20 | H20 | 0.0° | 0.1° |
| H20 | C20 | C18 | H18 | 0.0° | 0.2° |
| O2 | C5 | O1 | HO1 | 0.2° | 0.0° |
| O3 | C11 | N1 | HN11 | 180.0° | 0.0° |
| O3 | C11 | N1 | HN12 | 0.1° | 179.7° |
| C11 | N1 | HN11 | HN12 | 179.9° | 179.7° |
