HHW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.46Å | 1.48Å | |
| C1 | O1 | sing | 1.35Å | 1.25Å | |
| C2 | C3 | doub | 1.35Å | 1.29Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | N1 | sing | 1.35Å | 1.34Å | |
| C9 | O3 | doub | 1.22Å | 1.23Å | |
| N1 | C10 | sing | 1.40Å | 1.40Å | |
| C10 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C2 | 116.4° | 120.0° |
| O2 | C1 | O1 | 124.6° | 120.0° |
| C2 | C1 | O1 | 119.0° | 120.0° |
| C1 | C2 | C3 | 122.9° | 120.0° |
| C1 | C2 | H10 | 118.6° | 120.1° |
| C1 | O1 | H9 | 109.5° | 114.0° |
| C2 | C3 | C4 | 128.3° | 120.0° |
| C2 | C3 | H8 | 115.8° | 120.0° |
| C3 | C2 | H10 | 118.6° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.3° |
| C6 | C5 | H2 | 119.5° | 119.9° |
| C5 | C6 | H3 | 120.2° | 119.9° |
| C5 | C4 | C3 | 123.3° | 120.1° |
| C5 | C4 | C16 | 118.5° | 119.8° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C3 | C4 | C16 | 118.2° | 120.1° |
| C4 | C3 | H8 | 115.9° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.2° |
| C7 | C6 | H3 | 120.2° | 119.8° |
| C6 | C7 | H5 | 120.0° | 119.9° |
| C4 | C16 | C8 | 120.8° | 119.7° |
| C4 | C16 | H12 | 119.6° | 120.2° |
| C7 | C8 | C16 | 120.2° | 119.8° |
| C7 | C8 | C9 | 121.6° | 120.1° |
| C8 | C7 | H5 | 120.0° | 119.9° |
| C16 | C8 | C9 | 118.2° | 120.1° |
| C8 | C16 | H12 | 119.6° | 120.1° |
| C8 | C9 | N1 | 115.3° | 120.0° |
| C8 | C9 | O3 | 121.4° | 120.0° |
| N1 | C9 | O3 | 123.3° | 120.0° |
| C9 | N1 | C10 | 127.2° | 120.0° |
| C9 | N1 | H7 | 116.4° | 120.0° |
| N1 | C10 | C15 | 115.8° | 120.1° |
| N1 | C10 | C11 | 124.5° | 120.1° |
| C10 | N1 | H7 | 116.4° | 120.0° |
| C15 | C10 | C11 | 119.4° | 119.9° |
| C10 | C15 | C14 | 120.3° | 119.9° |
| C10 | C15 | H11 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C10 | C11 | H4 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | H1 | 120.4° | 120.0° |
| C14 | C15 | H11 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.0° | 120.1° |
| C12 | C11 | H4 | 119.8° | 120.0° |
| C11 | C12 | H6 | 120.5° | 120.0° |
| C14 | C13 | C12 | 121.3° | 120.1° |
| C14 | C13 | CL1 | 119.1° | 119.9° |
| C13 | C14 | H1 | 120.3° | 120.0° |
| C12 | C13 | CL1 | 119.5° | 120.0° |
| C13 | C12 | H6 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C2 | O1 | 178.9° | 179.9° |
| O2 | C1 | C2 | C3 | 147.9° | 0.0° |
| O2 | C1 | O1 | H9 | 0.0° | 0.0° |
| O2 | C1 | C2 | H10 | 32.1° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 173.0° | 180.0° |
| C1 | C2 | C3 | H8 | 7.0° | 0.1° |
| C2 | C1 | O1 | H9 | 178.8° | 180.0° |
| O1 | C1 | C2 | C3 | 33.2° | 179.9° |
| O1 | C1 | C2 | H10 | 146.9° | 0.0° |
| C2 | C3 | C4 | C5 | 23.8° | 0.3° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | C16 | 155.4° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 177.3° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C16 | 1.8° | 0.1° |
| C5 | C6 | C7 | C8 | 3.1° | 0.0° |
| C5 | C6 | C7 | H5 | 176.9° | 180.0° |
| C5 | C4 | C3 | C16 | 179.2° | 179.8° |
| C4 | C5 | C6 | C7 | 1.5° | 0.1° |
| C5 | C4 | C16 | C8 | 3.7° | 0.1° |
| C4 | C5 | C6 | H3 | 178.5° | 179.9° |
| C5 | C4 | C3 | H8 | 156.2° | 179.8° |
| C5 | C4 | C16 | H12 | 176.3° | 180.0° |
| C3 | C4 | C16 | C8 | 175.5° | 179.7° |
| C3 | C4 | C5 | H2 | 2.7° | 0.2° |
| C4 | C3 | C2 | H10 | 7.0° | 0.0° |
| C3 | C4 | C16 | H12 | 4.5° | 0.2° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C16 | 1.3° | 0.0° |
| C6 | C7 | C8 | C9 | 179.5° | 179.9° |
| C7 | C6 | C5 | H2 | 178.5° | 180.0° |
| C4 | C16 | C8 | C7 | 2.2° | 0.1° |
| C4 | C16 | C8 | H12 | 180.0° | 179.9° |
| C4 | C16 | C8 | C9 | 177.1° | 179.9° |
| C16 | C4 | C5 | H2 | 178.1° | 180.0° |
| C16 | C4 | C3 | H8 | 24.6° | 0.0° |
| C7 | C8 | C16 | C9 | 179.2° | 180.0° |
| C7 | C8 | C9 | N1 | 53.0° | 0.0° |
| C7 | C8 | C9 | O3 | 129.8° | 180.0° |
| C8 | C7 | C6 | H3 | 176.9° | 180.0° |
| C7 | C8 | C16 | H12 | 177.8° | 180.0° |
| C16 | C8 | C9 | N1 | 126.2° | 180.0° |
| C16 | C8 | C9 | O3 | 51.0° | 0.0° |
| C16 | C8 | C7 | H5 | 178.7° | 180.0° |
| C8 | C9 | N1 | O3 | 177.2° | 180.0° |
| C8 | C9 | N1 | C10 | 175.6° | 175.3° |
| C9 | C8 | C7 | H5 | 0.5° | 0.0° |
| C8 | C9 | N1 | H7 | 4.4° | 4.7° |
| C9 | C8 | C16 | H12 | 2.9° | 0.0° |
| C9 | N1 | C10 | H7 | 180.0° | 180.0° |
| C9 | N1 | C10 | C15 | 165.1° | 35.1° |
| C9 | N1 | C10 | C11 | 20.6° | 144.9° |
| O3 | C9 | N1 | C10 | 1.6° | 4.6° |
| O3 | C9 | N1 | H7 | 178.4° | 175.3° |
| N1 | C10 | C15 | C11 | 174.6° | 180.0° |
| N1 | C10 | C15 | C14 | 179.9° | 180.0° |
| N1 | C10 | C11 | C12 | 178.8° | 179.8° |
| N1 | C10 | C11 | H4 | 1.2° | 0.2° |
| N1 | C10 | C15 | H11 | 0.1° | 0.0° |
| C10 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 4.7° | 0.2° |
| C10 | C15 | C14 | C13 | 4.2° | 0.0° |
| C10 | C15 | C14 | H1 | 175.8° | 179.7° |
| C15 | C10 | C11 | H4 | 175.2° | 179.8° |
| C15 | C10 | N1 | H7 | 14.9° | 144.9° |
| C11 | C10 | C15 | C14 | 5.5° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 179.6° |
| C10 | C11 | C12 | C13 | 2.7° | 0.5° |
| C10 | C11 | C12 | H6 | 177.3° | 180.0° |
| C11 | C10 | N1 | H7 | 159.4° | 35.1° |
| C11 | C10 | C15 | H11 | 174.4° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 2.2° | 0.3° |
| C15 | C14 | C13 | CL1 | 177.5° | 179.7° |
| C11 | C12 | C13 | C14 | 1.4° | 0.5° |
| C11 | C12 | C13 | H6 | 180.0° | 179.5° |
| C11 | C12 | C13 | CL1 | 178.3° | 179.5° |
| C14 | C13 | C12 | CL1 | 179.7° | 180.0° |
| C14 | C13 | C12 | H6 | 178.6° | 180.0° |
| C13 | C14 | C15 | H11 | 175.7° | 180.0° |
| C12 | C13 | C14 | H1 | 177.9° | 179.9° |
| C13 | C12 | C11 | H4 | 177.3° | 180.0° |
| CL1 | C13 | C14 | H1 | 2.5° | 0.1° |
| CL1 | C13 | C12 | H6 | 1.7° | 0.0° |
| H1 | C14 | C15 | H11 | 4.2° | 0.3° |
| H2 | C5 | C6 | H3 | 1.5° | 0.1° |
| H3 | C6 | C7 | H5 | 3.1° | 0.1° |
| H4 | C11 | C12 | H6 | 2.7° | 0.4° |
| H8 | C3 | C2 | H10 | 173.0° | 179.9° |
