E0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | O8 | sing | 1.43Å | 1.45Å | |
| O8 | C4 | sing | 1.36Å | 1.40Å | |
| C4 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | O10 | sing | 1.36Å | 1.44Å | |
| C7 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| O10 | C11 | sing | 1.43Å | 1.46Å | |
| C15 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.40Å | Aromatic |
| C12 | N17 | sing | 1.32Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C1 | C2 | C7 | 120.7° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | C7 | 120.0° | 120.0° |
| C2 | C3 | H4 | 119.6° | 120.0° |
| C3 | C4 | O8 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C4 | C3 | H4 | 119.6° | 119.9° |
| C2 | C7 | O10 | 118.6° | 120.0° |
| C2 | C7 | C6 | 119.1° | 120.0° |
| C9 | O8 | C4 | 115.5° | 117.0° |
| O8 | C9 | H7 | 109.5° | 109.5° |
| O8 | C9 | H8 | 109.5° | 109.4° |
| O8 | C9 | H9 | 109.5° | 109.4° |
| O8 | C4 | C5 | 120.6° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C15 | C14 | C13 | 120.7° | 118.4° |
| C14 | C15 | C16 | 119.2° | 119.1° |
| C14 | C15 | H13 | 120.4° | 120.4° |
| C15 | C14 | H14 | 119.7° | 120.8° |
| C14 | C13 | C12 | 118.5° | 119.2° |
| C14 | C13 | H12 | 120.8° | 120.4° |
| C13 | C14 | H14 | 119.7° | 120.8° |
| O10 | C7 | C6 | 122.2° | 120.0° |
| C7 | O10 | C11 | 125.3° | 117.0° |
| C7 | C6 | C5 | 121.2° | 120.0° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| O10 | C11 | C12 | 107.5° | 109.5° |
| O10 | C11 | H10 | 109.9° | 109.5° |
| O10 | C11 | H11 | 110.0° | 109.5° |
| C15 | C16 | N17 | 119.0° | 120.8° |
| C16 | C15 | H13 | 120.4° | 120.5° |
| C15 | C16 | H15 | 120.5° | 119.6° |
| C13 | C12 | N17 | 119.7° | 120.7° |
| C13 | C12 | C11 | 119.5° | 119.6° |
| C12 | C13 | H12 | 120.7° | 120.4° |
| C16 | N17 | C12 | 122.9° | 121.7° |
| N17 | C16 | H15 | 120.5° | 119.6° |
| N17 | C12 | C11 | 120.8° | 119.7° |
| C12 | C11 | H10 | 110.0° | 109.5° |
| C12 | C11 | H11 | 110.0° | 109.5° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 179.9° |
| C1 | C2 | C7 | O10 | 0.3° | 0.1° |
| C1 | C2 | C7 | C6 | 180.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | O8 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C7 | O10 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 90.0° | 90.0° |
| C3 | C2 | C1 | H2 | 150.1° | 30.0° |
| C3 | C2 | C1 | H3 | 30.0° | 150.0° |
| C4 | C3 | C2 | C7 | 0.0° | 0.0° |
| C3 | C4 | O8 | C9 | 107.8° | 179.7° |
| C3 | C4 | O8 | C5 | 179.8° | 179.6° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C2 | C7 | O10 | C6 | 179.7° | 180.0° |
| C2 | C7 | O10 | C11 | 154.3° | 180.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C2 | C1 | H1 | 89.9° | 90.0° |
| C7 | C2 | C1 | H2 | 30.0° | 150.0° |
| C7 | C2 | C1 | H3 | 150.1° | 30.0° |
| C7 | C2 | C3 | H4 | 180.0° | 180.0° |
| C2 | C7 | C6 | H6 | 179.8° | 180.0° |
| C9 | O8 | C4 | C5 | 72.4° | 0.1° |
| O8 | C9 | H7 | H8 | 120.0° | 120.0° |
| O8 | C9 | H7 | H9 | 120.0° | 120.0° |
| O8 | C9 | H8 | H9 | 120.0° | 119.9° |
| O8 | C4 | C5 | C6 | 179.8° | 179.7° |
| O8 | C4 | C3 | H4 | 0.3° | 0.4° |
| O8 | C4 | C5 | H5 | 0.2° | 0.4° |
| C4 | O8 | C9 | H7 | 180.0° | 60.0° |
| C4 | O8 | C9 | H8 | 60.0° | 60.1° |
| C4 | O8 | C9 | H9 | 60.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | H13 | 180.0° | 179.1° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | C15 | C16 | N17 | 0.1° | 0.9° |
| C15 | C14 | C13 | H12 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 179.8° | 179.1° |
| C13 | C14 | C15 | C16 | 0.1° | 0.6° |
| C14 | C13 | C12 | H12 | 180.0° | 179.7° |
| C14 | C13 | C12 | N17 | 0.2° | 0.3° |
| C14 | C13 | C12 | C11 | 179.8° | 179.7° |
| C13 | C14 | C15 | H13 | 179.9° | 179.7° |
| C7 | O10 | C11 | C12 | 179.2° | 180.0° |
| O10 | C7 | C6 | C5 | 179.6° | 180.0° |
| O10 | C7 | C6 | H6 | 0.4° | 0.0° |
| C7 | O10 | C11 | H10 | 59.5° | 60.0° |
| C7 | O10 | C11 | H11 | 61.1° | 60.0° |
| C6 | C7 | O10 | C11 | 25.4° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| O10 | C11 | C12 | C13 | 73.7° | 0.0° |
| O10 | C11 | C12 | N17 | 106.3° | 180.0° |
| O10 | C11 | C12 | H10 | 119.7° | 120.0° |
| O10 | C11 | C12 | H11 | 119.7° | 120.0° |
| O10 | C11 | H10 | H11 | 120.9° | 120.0° |
| C15 | C16 | N17 | H15 | 180.0° | 180.0° |
| C15 | C16 | N17 | C12 | 0.0° | 0.5° |
| C16 | C15 | C14 | H14 | 179.9° | 179.5° |
| C13 | C12 | N17 | C16 | 0.2° | 0.0° |
| C13 | C12 | N17 | C11 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 46.0° | 120.0° |
| C13 | C12 | C11 | H11 | 166.6° | 120.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C16 | N17 | C12 | C11 | 179.8° | 180.0° |
| N17 | C16 | C15 | H13 | 179.9° | 180.0° |
| N17 | C12 | C11 | H10 | 134.0° | 60.0° |
| N17 | C12 | C11 | H11 | 13.4° | 60.0° |
| N17 | C12 | C13 | H12 | 179.9° | 180.0° |
| C12 | N17 | C16 | H15 | 180.0° | 179.4° |
| C12 | C11 | H10 | H11 | 120.9° | 120.0° |
| C11 | C12 | C13 | H12 | 0.2° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H12 | C13 | C14 | H14 | 0.0° | 0.2° |
| H13 | C15 | C14 | H14 | 0.1° | 0.4° |
| H13 | C15 | C16 | H15 | 0.2° | 0.0° |
