3N0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C4 | sing | 1.36Å | 1.38Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | O16 | doub | 1.21Å | 1.21Å | |
| C2 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | O9 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O10 | sing | 1.36Å | 1.38Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| O8 | H7 | sing | 0.97Å | 0.95Å | |
| O9 | H8 | sing | 0.97Å | 0.95Å | |
| O10 | H9 | sing | 0.97Å | 0.95Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C4 | C3 | 119.2° | 120.0° |
| O8 | C4 | C5 | 122.6° | 120.0° |
| C4 | O8 | H7 | 109.5° | 114.0° |
| C11 | C12 | C13 | 117.3° | 109.4° |
| C12 | C11 | C1 | 110.6° | 109.4° |
| C12 | C11 | H3 | 109.2° | 109.5° |
| C12 | C11 | H4 | 109.2° | 109.5° |
| C11 | C12 | H5 | 107.5° | 109.5° |
| C11 | C12 | H6 | 107.5° | 109.5° |
| C12 | C13 | C14 | 114.3° | 109.5° |
| C13 | C12 | H5 | 107.5° | 109.5° |
| C13 | C12 | H6 | 107.5° | 109.4° |
| C12 | C13 | H10 | 108.2° | 109.5° |
| C12 | C13 | H11 | 108.2° | 109.5° |
| C4 | C3 | C2 | 121.0° | 119.9° |
| C3 | C4 | C5 | 118.3° | 120.1° |
| C4 | C3 | H1 | 119.5° | 120.0° |
| C3 | C2 | C1 | 121.7° | 120.1° |
| C3 | C2 | C7 | 119.5° | 119.9° |
| C2 | C3 | H1 | 119.5° | 120.1° |
| C4 | C5 | O9 | 123.4° | 119.9° |
| C4 | C5 | C6 | 121.8° | 120.2° |
| C11 | C1 | C2 | 125.4° | 120.0° |
| C11 | C1 | O16 | 118.1° | 120.0° |
| C1 | C11 | H3 | 109.2° | 109.5° |
| C1 | C11 | H4 | 109.2° | 109.5° |
| C13 | C14 | C15 | 113.4° | 109.5° |
| C14 | C13 | H10 | 108.2° | 109.4° |
| C14 | C13 | H11 | 108.2° | 109.5° |
| C13 | C14 | H12 | 108.5° | 109.4° |
| C13 | C14 | H13 | 108.5° | 109.5° |
| C2 | C1 | O16 | 116.4° | 120.0° |
| C1 | C2 | C7 | 118.7° | 120.1° |
| C2 | C7 | C6 | 120.9° | 119.9° |
| C2 | C7 | H2 | 119.6° | 120.1° |
| O9 | C5 | C6 | 114.8° | 119.9° |
| C5 | O9 | H8 | 109.5° | 114.0° |
| C5 | C6 | C7 | 118.6° | 120.1° |
| C5 | C6 | O10 | 118.9° | 120.0° |
| C15 | C14 | H12 | 108.5° | 109.5° |
| C15 | C14 | H13 | 108.5° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H15 | 109.4° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.5° |
| C7 | C6 | O10 | 122.5° | 119.9° |
| C6 | C7 | H2 | 119.5° | 120.0° |
| C6 | O10 | H9 | 109.5° | 114.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C4 | C3 | C5 | 180.0° | 180.0° |
| O8 | C4 | C3 | C2 | 179.4° | 180.0° |
| O8 | C4 | C5 | O9 | 0.2° | 0.0° |
| O8 | C4 | C5 | C6 | 179.7° | 180.0° |
| O8 | C4 | C3 | H1 | 0.6° | 0.0° |
| C11 | C12 | C13 | H5 | 121.1° | 120.0° |
| C11 | C12 | C13 | H6 | 121.1° | 120.0° |
| C12 | C11 | C1 | H3 | 120.1° | 120.0° |
| C12 | C11 | C1 | H4 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 104.4° | 180.0° |
| C12 | C11 | C1 | C2 | 155.3° | 180.0° |
| C12 | C11 | C1 | O16 | 21.3° | 0.3° |
| C12 | C11 | H3 | H4 | 119.5° | 120.0° |
| C11 | C12 | H5 | H6 | 116.5° | 120.1° |
| C11 | C12 | C13 | H10 | 134.9° | 60.0° |
| C11 | C12 | C13 | H11 | 16.3° | 60.0° |
| C13 | C12 | C11 | C1 | 100.2° | 180.0° |
| C12 | C13 | C14 | H10 | 120.7° | 120.0° |
| C12 | C13 | C14 | H11 | 120.7° | 120.0° |
| C12 | C13 | C14 | C15 | 171.4° | 180.0° |
| C13 | C12 | C11 | H3 | 20.0° | 60.0° |
| C13 | C12 | C11 | H4 | 139.7° | 60.0° |
| C13 | C12 | H5 | H6 | 116.4° | 119.9° |
| C12 | C13 | H10 | H11 | 117.8° | 120.0° |
| C12 | C13 | C14 | H12 | 68.0° | 60.0° |
| C12 | C13 | C14 | H13 | 50.8° | 60.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 177.2° | 180.0° |
| C4 | C3 | C2 | C7 | 1.5° | 0.2° |
| C3 | C4 | C5 | O9 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | O8 | H7 | 180.0° | 90.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C3 | C2 | C1 | C11 | 25.7° | 0.5° |
| C3 | C2 | C1 | C7 | 175.7° | 179.8° |
| C3 | C2 | C1 | O16 | 151.0° | 179.8° |
| C3 | C2 | C7 | C6 | 1.4° | 0.5° |
| C3 | C2 | C7 | H2 | 178.6° | 179.7° |
| C4 | C5 | O9 | C6 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C4 | C5 | C6 | O10 | 179.4° | 180.0° |
| C5 | C4 | C3 | H1 | 179.4° | 179.9° |
| C5 | C4 | O8 | H7 | 0.0° | 90.1° |
| C4 | C5 | O9 | H8 | 180.0° | 90.0° |
| C11 | C1 | C2 | O16 | 176.7° | 179.7° |
| C11 | C1 | C2 | C7 | 158.6° | 179.7° |
| C1 | C11 | H3 | H4 | 119.5° | 120.0° |
| C1 | C11 | C12 | H5 | 20.9° | 60.0° |
| C1 | C11 | C12 | H6 | 138.7° | 60.0° |
| C13 | C14 | C15 | H12 | 120.6° | 120.0° |
| C13 | C14 | C15 | H13 | 120.6° | 120.0° |
| C14 | C13 | C12 | H5 | 16.7° | 60.0° |
| C14 | C13 | C12 | H6 | 134.5° | 60.0° |
| C14 | C13 | H10 | H11 | 117.8° | 120.0° |
| C13 | C14 | H12 | H13 | 118.2° | 120.0° |
| C13 | C14 | C15 | H14 | 180.0° | 60.0° |
| C13 | C14 | C15 | H15 | 60.0° | 60.0° |
| C13 | C14 | C15 | H16 | 60.0° | 180.0° |
| C1 | C2 | C7 | C6 | 177.2° | 179.7° |
| C1 | C2 | C3 | H1 | 2.8° | 0.0° |
| C1 | C2 | C7 | H2 | 2.8° | 0.1° |
| C2 | C1 | C11 | H3 | 84.5° | 60.0° |
| C2 | C1 | C11 | H4 | 35.2° | 60.0° |
| O16 | C1 | C2 | C7 | 24.7° | 0.0° |
| O16 | C1 | C11 | H3 | 98.8° | 120.3° |
| O16 | C1 | C11 | H4 | 141.5° | 119.7° |
| C2 | C7 | C6 | C5 | 0.5° | 0.6° |
| C2 | C7 | C6 | H2 | 180.0° | 179.7° |
| C2 | C7 | C6 | O10 | 179.7° | 179.7° |
| C7 | C2 | C3 | H1 | 178.5° | 179.8° |
| O9 | C5 | C6 | C7 | 179.9° | 179.7° |
| O9 | C5 | C6 | O10 | 0.1° | 0.0° |
| C5 | C6 | C7 | O10 | 179.7° | 179.7° |
| C5 | C6 | C7 | H2 | 179.5° | 179.7° |
| C6 | C5 | O9 | H8 | 0.4° | 90.0° |
| C5 | C6 | O10 | H9 | 180.0° | 90.0° |
| C15 | C14 | C13 | H10 | 50.7° | 60.0° |
| C15 | C14 | C13 | H11 | 67.9° | 60.0° |
| C15 | C14 | H12 | H13 | 118.2° | 120.0° |
| C14 | C15 | H14 | H15 | 120.0° | 120.0° |
| C14 | C15 | H14 | H16 | 120.0° | 120.1° |
| C14 | C15 | H15 | H16 | 120.0° | 120.0° |
| C7 | C6 | O10 | H9 | 0.3° | 89.7° |
| O10 | C6 | C7 | H2 | 0.2° | 0.0° |
| H3 | C11 | C12 | H5 | 141.1° | 180.0° |
| H3 | C11 | C12 | H6 | 101.1° | 60.0° |
| H4 | C11 | C12 | H5 | 99.2° | 60.0° |
| H4 | C11 | C12 | H6 | 18.5° | 180.0° |
| H5 | C12 | C13 | H10 | 104.0° | 180.0° |
| H5 | C12 | C13 | H11 | 137.4° | 60.0° |
| H6 | C12 | C13 | H10 | 13.7° | 60.0° |
| H6 | C12 | C13 | H11 | 104.8° | 179.9° |
| H10 | C13 | C14 | H12 | 171.2° | 180.0° |
| H10 | C13 | C14 | H13 | 69.9° | 60.0° |
| H11 | C13 | C14 | H12 | 52.7° | 60.0° |
| H11 | C13 | C14 | H13 | 171.5° | 180.0° |
| H12 | C14 | C15 | H14 | 59.4° | 179.9° |
| H12 | C14 | C15 | H15 | 179.4° | 60.0° |
| H12 | C14 | C15 | H16 | 60.6° | 60.0° |
| H13 | C14 | C15 | H14 | 59.4° | 60.0° |
| H13 | C14 | C15 | H15 | 60.6° | 180.0° |
| H13 | C14 | C15 | H16 | 179.4° | 60.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
