WOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C9 | N16 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.74Å | |
| C11 | N13 | doub | 1.32Å | 1.34Å | Aromatic |
| N13 | C14 | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.38Å | |
| C14 | N16 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 117.7° | 117.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.5° | 109.5° |
| O2 | C1 | H13C | 109.5° | 109.4° |
| O2 | C3 | C4 | 124.6° | 120.1° |
| O2 | C3 | C8 | 115.1° | 120.1° |
| C4 | C3 | C8 | 120.3° | 119.7° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | C8 | C7 | 118.9° | 119.7° |
| C3 | C8 | C9 | 122.0° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.3° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.0° | 119.8° |
| C5 | C6 | C7 | 120.4° | 120.2° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H6 | 119.8° | 119.8° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.1° | 120.2° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C8 | C9 | C10 | 122.5° | 120.5° |
| C8 | C9 | N16 | 116.5° | 120.5° |
| C10 | C9 | N16 | 121.0° | 119.0° |
| C9 | C10 | C11 | 117.8° | 118.5° |
| C9 | C10 | H10 | 121.1° | 120.7° |
| C9 | N16 | C14 | 117.6° | 120.6° |
| C10 | C11 | CL1 | 119.7° | 120.4° |
| C10 | C11 | N13 | 123.8° | 119.2° |
| C11 | C10 | H10 | 121.1° | 120.8° |
| CL1 | C11 | N13 | 116.5° | 120.4° |
| C11 | N13 | C14 | 114.8° | 121.0° |
| N13 | C14 | N15 | 117.7° | 119.1° |
| N13 | C14 | N16 | 125.0° | 121.7° |
| N15 | C14 | N16 | 117.3° | 119.2° |
| C14 | N15 | H151 | 109.5° | 120.1° |
| C14 | N15 | H152 | 109.4° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H151 | N15 | H152 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 33.6° | 0.0° |
| C1 | O2 | C3 | C8 | 144.8° | 179.8° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 119.9° |
| O2 | C1 | H12C | H13C | 120.0° | 119.9° |
| O2 | C3 | C4 | C8 | 178.2° | 179.8° |
| O2 | C3 | C4 | C5 | 179.8° | 180.0° |
| O2 | C3 | C8 | C7 | 179.8° | 179.8° |
| O2 | C3 | C8 | C9 | 1.3° | 0.1° |
| C3 | O2 | C1 | H11C | 167.3° | 60.0° |
| C3 | O2 | C1 | H12C | 72.7° | 180.0° |
| C3 | O2 | C1 | H13C | 47.3° | 60.0° |
| O2 | C3 | C4 | H4 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| C4 | C3 | C8 | C7 | 1.8° | 0.5° |
| C4 | C3 | C8 | C9 | 179.7° | 179.7° |
| C3 | C4 | C5 | H5 | 178.2° | 180.0° |
| C8 | C3 | C4 | C5 | 2.0° | 0.3° |
| C3 | C8 | C7 | C6 | 1.4° | 0.4° |
| C3 | C8 | C7 | C9 | 178.5° | 179.9° |
| C3 | C8 | C9 | C10 | 131.7° | 180.0° |
| C3 | C8 | C9 | N16 | 47.7° | 0.2° |
| C8 | C3 | C4 | H4 | 178.0° | 179.8° |
| C3 | C8 | C7 | H7 | 178.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| C4 | C5 | C6 | H6 | 178.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.2° | 0.2° |
| C6 | C5 | C4 | H4 | 178.3° | 179.9° |
| C5 | C6 | C7 | H7 | 178.8° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.9° | 179.7° |
| C7 | C6 | C5 | H5 | 178.6° | 180.0° |
| C7 | C8 | C9 | C10 | 49.8° | 0.2° |
| C7 | C8 | C9 | N16 | 130.7° | 179.9° |
| C8 | C7 | C6 | H6 | 178.8° | 179.8° |
| C8 | C9 | C10 | N16 | 179.4° | 179.8° |
| C8 | C9 | C10 | C11 | 178.7° | 180.0° |
| C8 | C9 | N16 | C14 | 178.4° | 179.7° |
| C9 | C8 | C7 | H7 | 0.1° | 0.2° |
| C8 | C9 | C10 | H10 | 1.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | CL1 | 178.7° | 180.0° |
| C9 | C10 | C11 | N13 | 1.3° | 0.0° |
| C10 | C9 | N16 | C14 | 2.2° | 0.5° |
| N16 | C9 | C10 | C11 | 1.8° | 0.3° |
| C9 | N16 | C14 | N13 | 2.1° | 0.6° |
| C9 | N16 | C14 | N15 | 179.9° | 179.7° |
| N16 | C9 | C10 | H10 | 178.2° | 179.8° |
| C10 | C11 | CL1 | N13 | 180.0° | 179.9° |
| C10 | C11 | N13 | C14 | 1.1° | 0.1° |
| CL1 | C11 | N13 | C14 | 178.9° | 180.0° |
| CL1 | C11 | C10 | H10 | 1.2° | 0.1° |
| C11 | N13 | C14 | N15 | 179.6° | 180.0° |
| C11 | N13 | C14 | N16 | 1.5° | 0.3° |
| N13 | C11 | C10 | H10 | 178.7° | 180.0° |
| N13 | C14 | N15 | N16 | 178.2° | 179.7° |
| N13 | C14 | N15 | H151 | 58.3° | 0.1° |
| N13 | C14 | N15 | H152 | 178.3° | 179.9° |
| C14 | N15 | H151 | H152 | 120.0° | 179.9° |
| N16 | C14 | N15 | H151 | 119.9° | 179.7° |
| N16 | C14 | N15 | H152 | 0.1° | 0.2° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H4 | C4 | C5 | H5 | 1.8° | 0.1° |
| H5 | C5 | C6 | H6 | 1.4° | 0.0° |
| H6 | C6 | C7 | H7 | 1.2° | 0.1° |
