43A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.49Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.38Å | 1.50Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.45Å | |
| C3 | C4 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C4 | C10 | sing | 1.48Å | 1.52Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.48Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.47Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | N16 | sing | 1.39Å | 1.36Å | |
| C13 | C14 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | C18 | sing | 1.48Å | 1.50Å | |
| C14 | C15 | doub | 1.38Å | 1.47Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | C17 | sing | 1.34Å | 1.36Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.47Å | 1.55Å | |
| C17 | O19 | doub | 1.22Å | 1.23Å | |
| C18 | C20 | doub | 1.38Å | 1.37Å | |
| C20 | C21 | sing | 1.41Å | 1.49Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | N22 | sing | 1.38Å | 1.20Å | Aromatic |
| C21 | C25 | doub | 1.39Å | 1.34Å | Aromatic |
| N22 | C23 | sing | 1.36Å | 1.47Å | Aromatic |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | doub | 1.36Å | 1.33Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.40Å | 1.45Å | 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) |
| C2 | C1 | C6 | 119.8° | 120.1° |
| C2 | C1 | O7 | 120.9° | 120.0° |
| C1 | C2 | C3 | 117.8° | 120.0° |
| C1 | C2 | O8 | 115.4° | 120.0° |
| C6 | C1 | O7 | 119.3° | 119.9° |
| C1 | C6 | C5 | 120.7° | 120.1° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C1 | O7 | HO7 | 109.5° | 106.8° |
| C3 | C2 | O8 | 126.7° | 120.0° |
| C2 | C3 | C4 | 122.0° | 119.9° |
| C2 | C3 | H3 | 119.0° | 120.1° |
| C2 | O8 | C9 | 121.2° | 106.8° |
| C4 | C3 | H3 | 119.0° | 120.1° |
| C3 | C4 | C5 | 117.8° | 119.9° |
| C3 | C4 | C10 | 121.1° | 120.0° |
| C5 | C4 | C10 | 121.1° | 120.1° |
| C4 | C5 | C6 | 121.9° | 120.1° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C4 | C10 | C11 | 120.3° | 119.8° |
| C4 | C10 | C15 | 121.9° | 119.8° |
| C6 | C5 | H5 | 119.1° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| O8 | C9 | H91 | 109.5° | 109.4° |
| O8 | C9 | H92 | 109.4° | 109.5° |
| O8 | C9 | H93 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.4° | 109.5° |
| H92 | C9 | H93 | 109.4° | 109.4° |
| C11 | C10 | C15 | 117.8° | 120.4° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C10 | C15 | C14 | 121.9° | 120.0° |
| C10 | C15 | H15 | 119.1° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | 121.4° | 119.2° |
| C11 | C12 | N16 | 129.0° | 131.6° |
| C13 | C12 | N16 | 109.5° | 109.2° |
| C12 | C13 | C14 | 120.7° | 120.6° |
| C12 | C13 | C18 | 109.7° | 106.3° |
| C12 | N16 | C17 | 111.1° | 111.4° |
| C12 | N16 | H16 | 124.5° | 124.4° |
| C14 | C13 | C18 | 129.6° | 133.1° |
| C13 | C14 | C15 | 118.5° | 119.9° |
| C13 | C14 | H14 | 120.7° | 120.1° |
| C13 | C18 | C17 | 99.6° | 105.1° |
| C13 | C18 | C20 | 125.1° | 127.5° |
| C15 | C14 | H14 | 120.7° | 120.0° |
| C14 | C15 | H15 | 119.0° | 120.0° |
| C17 | N16 | H16 | 124.4° | 124.3° |
| N16 | C17 | C18 | 110.1° | 108.0° |
| N16 | C17 | O19 | 122.8° | 126.0° |
| C18 | C17 | O19 | 127.1° | 125.9° |
| C17 | C18 | C20 | 135.3° | 127.4° |
| C18 | C20 | C21 | 126.4° | 120.0° |
| C18 | C20 | H20 | 116.8° | 120.0° |
| C21 | C20 | H20 | 116.8° | 120.0° |
| C20 | C21 | N22 | 125.4° | 126.3° |
| C20 | C21 | C25 | 124.9° | 126.3° |
| N22 | C21 | C25 | 109.8° | 107.4° |
| C21 | N22 | C23 | 111.9° | 108.6° |
| C21 | N22 | H22 | 124.0° | 125.7° |
| C21 | C25 | C24 | 108.3° | 107.1° |
| C21 | C25 | H25 | 125.8° | 126.4° |
| C23 | N22 | H22 | 124.0° | 125.7° |
| N22 | C23 | C24 | 105.1° | 109.0° |
| N22 | C23 | H23 | 127.4° | 125.5° |
| C24 | C23 | H23 | 127.5° | 125.6° |
| C23 | C24 | C25 | 104.9° | 108.0° |
| C23 | C24 | H24 | 127.6° | 126.0° |
| C25 | C24 | H24 | 127.5° | 126.0° |
| C24 | C25 | H25 | 125.9° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 180.0° | 179.5° |
| C1 | C2 | C3 | O8 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.2° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C1 | O7 | HO7 | 79.4° | 90.5° |
| C1 | C2 | O8 | C9 | 139.6° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | O8 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C1 | O7 | HO7 | 100.6° | 90.0° |
| O7 | C1 | C2 | C3 | 179.9° | 180.0° |
| O7 | C1 | C2 | O8 | 0.1° | 0.2° |
| O7 | C1 | C6 | C5 | 179.9° | 180.0° |
| O7 | C1 | C6 | H6 | 0.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C10 | 179.8° | 180.0° |
| C3 | C2 | O8 | C9 | 40.4° | 0.0° |
| O8 | C2 | C3 | C4 | 179.9° | 180.0° |
| O8 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | O8 | C9 | H91 | 84.7° | 180.0° |
| C2 | O8 | C9 | H92 | 155.3° | 60.0° |
| C2 | O8 | C9 | H93 | 35.3° | 60.0° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | C10 | C11 | 43.6° | 140.2° |
| C3 | C4 | C10 | C15 | 136.4° | 39.9° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C10 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C10 | C11 | 136.4° | 39.8° |
| C5 | C4 | C10 | C15 | 43.6° | 140.0° |
| C10 | C4 | C5 | C6 | 179.8° | 180.0° |
| C10 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C10 | C11 | C15 | 180.0° | 179.8° |
| C4 | C10 | C11 | C12 | 179.7° | 179.7° |
| C4 | C10 | C11 | H11 | 0.3° | 0.2° |
| C4 | C10 | C15 | C14 | 179.7° | 180.0° |
| C4 | C10 | C15 | H15 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| O8 | C9 | H91 | H92 | 120.0° | 120.0° |
| O8 | C9 | H91 | H93 | 120.0° | 120.0° |
| O8 | C9 | H92 | H93 | 120.0° | 120.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.6° |
| C10 | C11 | C12 | C13 | 0.2° | 0.5° |
| C10 | C11 | C12 | N16 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.2° | 0.2° |
| C11 | C10 | C15 | H15 | 179.8° | 179.8° |
| C15 | C10 | C11 | C12 | 0.2° | 0.4° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | H14 | 179.8° | 180.0° |
| C11 | C12 | C13 | N16 | 179.9° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | C18 | 179.9° | 179.7° |
| C11 | C12 | N16 | C17 | 179.9° | 179.7° |
| C11 | C12 | N16 | H16 | 0.1° | 0.3° |
| H11 | C11 | C12 | C13 | 179.8° | 179.9° |
| H11 | C11 | C12 | N16 | 0.0° | 0.3° |
| C12 | C13 | C14 | C18 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | N16 | C17 | 0.2° | 0.0° |
| C13 | C12 | N16 | H16 | 179.8° | 180.0° |
| C12 | C13 | C18 | C17 | 0.2° | 0.1° |
| C12 | C13 | C18 | C20 | 179.8° | 180.0° |
| N16 | C12 | C13 | C14 | 180.0° | 180.0° |
| N16 | C12 | C13 | C18 | 0.3° | 0.1° |
| C12 | N16 | C17 | H16 | 180.0° | 180.0° |
| C12 | N16 | C17 | C18 | 0.1° | 0.0° |
| C12 | N16 | C17 | O19 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C13 | C18 | C17 | 179.9° | 180.0° |
| C14 | C13 | C18 | C20 | 0.1° | 0.0° |
| C18 | C13 | C14 | C15 | 179.8° | 180.0° |
| C18 | C13 | C14 | H14 | 0.2° | 0.0° |
| C13 | C18 | C17 | N16 | 0.0° | 0.0° |
| C13 | C18 | C17 | C20 | 180.0° | 180.0° |
| C13 | C18 | C17 | O19 | 179.9° | 180.0° |
| C13 | C18 | C20 | C21 | 164.7° | 179.8° |
| C13 | C18 | C20 | H20 | 15.3° | 0.2° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| N16 | C17 | C18 | O19 | 179.9° | 179.9° |
| N16 | C17 | C18 | C20 | 180.0° | 180.0° |
| H16 | N16 | C17 | C18 | 179.9° | 180.0° |
| H16 | N16 | C17 | O19 | 0.3° | 0.1° |
| C17 | C18 | C20 | C21 | 15.3° | 0.2° |
| C17 | C18 | C20 | H20 | 164.7° | 179.8° |
| O19 | C17 | C18 | C20 | 0.1° | 0.1° |
| C18 | C20 | C21 | H20 | 180.0° | 180.0° |
| C18 | C20 | C21 | N22 | 3.3° | 84.7° |
| C18 | C20 | C21 | C25 | 176.8° | 95.7° |
| C20 | C21 | N22 | C25 | 179.9° | 179.6° |
| C20 | C21 | N22 | C23 | 179.8° | 180.0° |
| C20 | C21 | N22 | H22 | 0.2° | 0.1° |
| C20 | C21 | C25 | C24 | 179.8° | 179.9° |
| C20 | C21 | C25 | H25 | 0.2° | 0.3° |
| H20 | C20 | C21 | N22 | 176.7° | 95.3° |
| H20 | C20 | C21 | C25 | 3.2° | 84.3° |
| C21 | N22 | C23 | H22 | 180.0° | 179.9° |
| C21 | N22 | C23 | C24 | 0.1° | 0.1° |
| C21 | N22 | C23 | H23 | 179.9° | 180.0° |
| N22 | C21 | C25 | C24 | 0.1° | 0.5° |
| N22 | C21 | C25 | H25 | 179.9° | 180.0° |
| C25 | C21 | N22 | C23 | 0.1° | 0.4° |
| C25 | C21 | N22 | H22 | 179.9° | 179.7° |
| C21 | C25 | C24 | C23 | 0.0° | 0.4° |
| C21 | C25 | C24 | H25 | 180.0° | 179.6° |
| C21 | C25 | C24 | H24 | 180.0° | 179.8° |
| N22 | C23 | C24 | H23 | 180.0° | 179.9° |
| N22 | C23 | C24 | C25 | 0.0° | 0.2° |
| N22 | C23 | C24 | H24 | 180.0° | 180.0° |
| H22 | N22 | C23 | C24 | 180.0° | 180.0° |
| H22 | N22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| H23 | C23 | C24 | C25 | 180.0° | 179.7° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.3° |
