HLV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C4 | doub | 1.39Å | 1.34Å | Aromatic |
| C8 | C2 | doub | 1.39Å | 1.33Å | Aromatic |
| C4 | C2 | sing | 1.40Å | 1.34Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.34Å | Aromatic |
| O1 | C3 | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.34Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | O2 | sing | 1.43Å | 1.43Å | |
| C7 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C10 | 117.9° | 120.6° |
| C12 | C11 | C8 | 119.1° | 120.1° |
| C12 | C11 | H3 | 120.4° | 119.9° |
| C11 | C12 | H4 | 121.1° | 119.7° |
| C12 | C10 | C4 | 120.2° | 120.1° |
| C12 | C10 | H2 | 119.9° | 120.0° |
| C10 | C12 | H4 | 121.0° | 119.7° |
| C11 | C8 | C2 | 120.6° | 119.7° |
| C8 | C11 | H3 | 120.4° | 120.0° |
| C11 | C8 | H10 | 119.7° | 120.1° |
| C10 | C4 | C2 | 122.2° | 119.1° |
| C10 | C4 | O1 | 130.3° | 132.4° |
| C4 | C10 | H2 | 119.9° | 119.9° |
| C8 | C2 | C4 | 120.0° | 120.3° |
| C8 | C2 | C1 | 130.9° | 134.0° |
| C2 | C8 | H10 | 119.7° | 120.1° |
| C2 | C4 | O1 | 107.4° | 108.5° |
| C4 | C2 | C1 | 109.1° | 105.7° |
| C4 | O1 | C3 | 108.9° | 111.6° |
| C2 | C1 | C5 | 132.0° | 133.9° |
| C2 | C1 | C3 | 107.3° | 105.8° |
| O1 | C3 | C1 | 107.3° | 108.5° |
| O1 | C3 | C7 | 130.5° | 132.3° |
| C5 | C1 | C3 | 120.6° | 120.3° |
| C1 | C5 | C6 | 119.3° | 119.7° |
| C1 | C5 | H1 | 120.4° | 120.1° |
| C1 | C3 | C7 | 122.2° | 119.3° |
| C5 | C6 | C9 | 119.4° | 120.0° |
| C5 | C6 | O2 | 123.4° | 120.0° |
| C6 | C5 | H1 | 120.3° | 120.2° |
| C3 | C7 | C9 | 120.3° | 120.2° |
| C3 | C7 | H9 | 119.8° | 119.9° |
| C14 | C13 | O2 | 107.9° | 109.5° |
| C13 | C14 | N1 | 109.9° | 109.4° |
| C14 | C13 | H5 | 109.8° | 109.4° |
| C14 | C13 | H6 | 109.9° | 109.5° |
| C13 | C14 | H7 | 109.4° | 109.5° |
| C13 | C14 | H8 | 109.4° | 109.5° |
| C13 | O2 | C6 | 113.2° | 117.0° |
| O2 | C13 | H5 | 109.9° | 109.5° |
| O2 | C13 | H6 | 109.8° | 109.5° |
| C7 | C9 | C6 | 118.2° | 120.5° |
| C9 | C7 | H9 | 119.9° | 119.9° |
| C7 | C9 | H11 | 120.9° | 119.7° |
| C9 | C6 | O2 | 117.2° | 120.0° |
| C6 | C9 | H11 | 120.9° | 119.7° |
| N1 | C14 | H7 | 109.3° | 109.5° |
| N1 | C14 | H8 | 109.3° | 109.4° |
| C14 | N1 | H12 | 109.5° | 111.0° |
| C14 | N1 | H13 | 109.5° | 111.0° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H12 | N1 | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C8 | H3 | 180.0° | 180.0° |
| C11 | C12 | C10 | C4 | 0.4° | 0.0° |
| C12 | C11 | C8 | C2 | 0.3° | 0.1° |
| C11 | C12 | C10 | H2 | 179.6° | 180.0° |
| C12 | C11 | C8 | H10 | 179.7° | 180.0° |
| C10 | C12 | C11 | C8 | 0.1° | 0.0° |
| C12 | C10 | C4 | H2 | 180.0° | 180.0° |
| C12 | C10 | C4 | C2 | 1.0° | 0.0° |
| C12 | C10 | C4 | O1 | 179.5° | 179.7° |
| C10 | C12 | C11 | H3 | 179.9° | 180.0° |
| C11 | C8 | C2 | H10 | 180.0° | 179.9° |
| C11 | C8 | C2 | C4 | 0.9° | 0.1° |
| C11 | C8 | C2 | C1 | 179.5° | 180.0° |
| C8 | C11 | C12 | H4 | 179.9° | 180.0° |
| C10 | C4 | C2 | C8 | 1.3° | 0.1° |
| C10 | C4 | C2 | O1 | 178.8° | 179.7° |
| C10 | C4 | C2 | C1 | 179.8° | 180.0° |
| C10 | C4 | O1 | C3 | 179.5° | 179.8° |
| C4 | C10 | C12 | H4 | 179.6° | 180.0° |
| C8 | C2 | C4 | C1 | 178.9° | 179.9° |
| C8 | C2 | C4 | O1 | 179.9° | 179.8° |
| C8 | C2 | C1 | C5 | 1.1° | 0.1° |
| C8 | C2 | C1 | C3 | 179.5° | 179.7° |
| C2 | C8 | C11 | H3 | 179.7° | 179.9° |
| C2 | C4 | O1 | C3 | 0.9° | 0.1° |
| C4 | C2 | C1 | C5 | 179.8° | 180.0° |
| C4 | C2 | C1 | C3 | 0.8° | 0.3° |
| C2 | C4 | C10 | H2 | 179.0° | 180.0° |
| C4 | C2 | C8 | H10 | 179.1° | 180.0° |
| O1 | C4 | C2 | C1 | 1.1° | 0.3° |
| C4 | O1 | C3 | C1 | 0.4° | 0.1° |
| C4 | O1 | C3 | C7 | 179.3° | 179.9° |
| O1 | C4 | C10 | H2 | 0.5° | 0.3° |
| C2 | C1 | C3 | O1 | 0.3° | 0.3° |
| C2 | C1 | C5 | C3 | 179.4° | 179.6° |
| C2 | C1 | C5 | C6 | 179.5° | 179.7° |
| C2 | C1 | C3 | C7 | 180.0° | 179.8° |
| C2 | C1 | C5 | H1 | 0.5° | 0.4° |
| C1 | C2 | C8 | H10 | 0.5° | 0.0° |
| O1 | C3 | C1 | C5 | 179.8° | 180.0° |
| O1 | C3 | C1 | C7 | 179.7° | 180.0° |
| O1 | C3 | C7 | C9 | 179.6° | 180.0° |
| O1 | C3 | C7 | H9 | 0.4° | 0.0° |
| C1 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C1 | C3 | C7 | 0.5° | 0.1° |
| C1 | C5 | C6 | C9 | 0.0° | 0.1° |
| C1 | C5 | C6 | O2 | 179.9° | 180.0° |
| C3 | C1 | C5 | C6 | 0.1° | 0.1° |
| C1 | C3 | C7 | C9 | 0.7° | 0.0° |
| C3 | C1 | C5 | H1 | 179.9° | 180.0° |
| C1 | C3 | C7 | H9 | 179.3° | 180.0° |
| C5 | C6 | O2 | C13 | 2.4° | 179.9° |
| C5 | C6 | C9 | C7 | 0.2° | 0.1° |
| C5 | C6 | C9 | O2 | 179.9° | 179.9° |
| C5 | C6 | C9 | H11 | 179.8° | 180.0° |
| C3 | C7 | C9 | H9 | 180.0° | 180.0° |
| C3 | C7 | C9 | C6 | 0.6° | 0.0° |
| C3 | C7 | C9 | H11 | 179.4° | 180.0° |
| C14 | C13 | O2 | H5 | 119.7° | 120.0° |
| C14 | C13 | O2 | H6 | 119.7° | 120.0° |
| C14 | C13 | O2 | C6 | 167.9° | 180.0° |
| C13 | C14 | N1 | H7 | 120.1° | 120.0° |
| C13 | C14 | N1 | H8 | 120.1° | 119.9° |
| C14 | C13 | H5 | H6 | 120.7° | 120.0° |
| C13 | C14 | H7 | H8 | 119.8° | 120.0° |
| C13 | C14 | N1 | H12 | 180.0° | 180.0° |
| C13 | C14 | N1 | H13 | 60.0° | 56.0° |
| C13 | O2 | C6 | C9 | 177.5° | 0.0° |
| O2 | C13 | C14 | N1 | 53.0° | 65.0° |
| O2 | C13 | H5 | H6 | 120.7° | 120.0° |
| O2 | C13 | C14 | H7 | 67.0° | 175.0° |
| O2 | C13 | C14 | H8 | 173.1° | 55.0° |
| C7 | C9 | C6 | H11 | 180.0° | 180.0° |
| C7 | C9 | C6 | O2 | 179.9° | 180.0° |
| C9 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C9 | C7 | H9 | 179.4° | 180.0° |
| O2 | C6 | C5 | H1 | 0.1° | 0.0° |
| C6 | O2 | C13 | H5 | 72.4° | 60.0° |
| C6 | O2 | C13 | H6 | 48.1° | 60.0° |
| O2 | C6 | C9 | H11 | 0.1° | 0.1° |
| N1 | C14 | C13 | H5 | 66.7° | 55.0° |
| N1 | C14 | C13 | H6 | 172.8° | 175.0° |
| N1 | C14 | H7 | H8 | 119.8° | 120.0° |
| C14 | N1 | H12 | H13 | 120.0° | 123.9° |
| H2 | C10 | C12 | H4 | 0.4° | 0.0° |
| H3 | C11 | C12 | H4 | 0.1° | 0.0° |
| H3 | C11 | C8 | H10 | 0.3° | 0.0° |
| H5 | C13 | C14 | H7 | 173.2° | 65.0° |
| H5 | C13 | C14 | H8 | 53.3° | 175.0° |
| H6 | C13 | C14 | H7 | 52.7° | 55.0° |
| H6 | C13 | C14 | H8 | 67.2° | 65.1° |
| H7 | C14 | N1 | H12 | 59.9° | 60.0° |
| H7 | C14 | N1 | H13 | 179.9° | 176.1° |
| H8 | C14 | N1 | H12 | 59.9° | 60.0° |
| H8 | C14 | N1 | H13 | 60.1° | 63.9° |
| H9 | C7 | C9 | H11 | 0.6° | 0.0° |
