WHZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | N8 | sing | 1.47Å | 1.47Å | |
| C7 | O9 | doub | 1.21Å | 1.28Å | |
| C7 | O10 | sing | 1.34Å | 1.23Å | |
| N8 | C11 | sing | 1.35Å | 1.44Å | |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C11 | O13 | doub | 1.22Å | 1.20Å | |
| C12 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C4 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| N8 | H31 | sing | 0.97Å | 1.00Å | |
| O10 | H3 | sing | 0.97Å | 0.95Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| CL19 | C16 | sing | 1.74Å | 1.72Å | |
| CL20 | C15 | sing | 1.74Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C2 | C1 | C6 | 109.6° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.4° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 108.2° | 109.5° |
| C1 | C2 | H24 | 108.2° | 109.5° |
| C2 | C3 | C4 | 115.3° | 109.5° |
| C3 | C2 | H23 | 108.2° | 109.5° |
| C3 | C2 | H24 | 108.2° | 109.4° |
| C2 | C3 | H26 | 108.0° | 109.5° |
| C2 | C3 | H25 | 108.0° | 109.5° |
| C3 | C4 | C5 | 112.3° | 109.5° |
| C3 | C4 | N8 | 115.7° | 109.5° |
| C4 | C3 | H26 | 108.0° | 109.5° |
| C4 | C3 | H25 | 108.0° | 109.5° |
| C3 | C4 | H27 | 105.2° | 109.5° |
| C4 | C5 | C6 | 115.5° | 109.5° |
| C4 | C5 | C7 | 114.2° | 109.5° |
| C5 | C4 | N8 | 111.7° | 109.5° |
| C5 | C4 | H27 | 105.2° | 109.5° |
| C4 | C5 | H28 | 106.6° | 109.5° |
| C1 | C6 | C5 | 111.1° | 109.5° |
| C6 | C1 | H21 | 109.4° | 109.5° |
| C6 | C1 | H22 | 109.4° | 109.5° |
| C1 | C6 | H29 | 109.1° | 109.5° |
| C1 | C6 | H30 | 109.0° | 109.4° |
| C6 | C5 | C7 | 106.4° | 109.5° |
| C6 | C5 | H28 | 106.7° | 109.4° |
| C5 | C6 | H29 | 109.0° | 109.5° |
| C5 | C6 | H30 | 109.1° | 109.4° |
| C5 | C7 | O9 | 126.1° | 120.0° |
| C5 | C7 | O10 | 113.1° | 120.0° |
| C7 | C5 | H28 | 106.8° | 109.5° |
| C4 | N8 | C11 | 122.5° | 120.0° |
| N8 | C4 | H27 | 105.7° | 109.4° |
| C4 | N8 | H31 | 118.8° | 120.0° |
| O9 | C7 | O10 | 120.8° | 120.0° |
| C7 | O10 | H3 | 109.5° | 117.0° |
| N8 | C11 | C12 | 116.6° | 120.0° |
| N8 | C11 | O13 | 125.7° | 120.0° |
| C11 | N8 | H31 | 118.7° | 120.0° |
| C12 | C11 | O13 | 117.6° | 120.0° |
| C11 | C12 | C14 | 120.1° | 120.1° |
| C11 | C12 | C18 | 116.2° | 120.1° |
| C12 | C14 | C15 | 115.5° | 119.8° |
| C14 | C12 | C18 | 123.5° | 119.7° |
| C12 | C14 | H33 | 122.2° | 120.1° |
| C14 | C15 | C16 | 121.9° | 120.1° |
| C15 | C14 | H33 | 122.2° | 120.1° |
| C14 | C15 | CL20 | 122.1° | 119.9° |
| C15 | C16 | C17 | 122.3° | 120.3° |
| C15 | C16 | CL19 | 117.2° | 119.8° |
| C16 | C15 | CL20 | 116.0° | 120.0° |
| C16 | C17 | C18 | 117.1° | 120.1° |
| C16 | C17 | H34 | 121.5° | 119.9° |
| C17 | C16 | CL19 | 120.5° | 119.9° |
| C12 | C18 | C17 | 119.6° | 119.9° |
| C12 | C18 | H35 | 120.2° | 120.1° |
| C18 | C17 | H34 | 121.5° | 120.0° |
| C17 | C18 | H35 | 120.2° | 120.0° |
| H21 | C1 | H22 | 109.5° | 109.5° |
| H23 | C2 | H24 | 109.5° | 109.5° |
| H26 | C3 | H25 | 109.5° | 109.5° |
| H29 | C6 | H30 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H23 | 120.7° | 120.0° |
| C1 | C2 | C3 | H24 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 6.5° | 60.0° |
| C2 | C1 | C6 | H21 | 120.0° | 120.0° |
| C2 | C1 | C6 | H22 | 120.0° | 120.0° |
| C2 | C1 | C6 | C5 | 64.2° | 60.0° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| C1 | C2 | H23 | H24 | 117.8° | 120.1° |
| C1 | C2 | C3 | H26 | 127.4° | 180.0° |
| C1 | C2 | C3 | H25 | 114.3° | 60.0° |
| C2 | C1 | C6 | H29 | 56.0° | 179.9° |
| C2 | C1 | C6 | H30 | 175.5° | 60.0° |
| C2 | C3 | C4 | H26 | 120.9° | 120.0° |
| C2 | C3 | C4 | H25 | 120.8° | 120.0° |
| C2 | C3 | C4 | C5 | 45.2° | 60.0° |
| C3 | C2 | C1 | C6 | 48.0° | 60.0° |
| C2 | C3 | C4 | N8 | 84.7° | 60.0° |
| C3 | C2 | C1 | H21 | 168.0° | 60.0° |
| C3 | C2 | C1 | H22 | 72.0° | 180.0° |
| C3 | C2 | H23 | H24 | 117.7° | 119.9° |
| C2 | C3 | H26 | H25 | 117.3° | 120.0° |
| C2 | C3 | C4 | H27 | 159.1° | 180.0° |
| C3 | C4 | C5 | N8 | 131.9° | 120.0° |
| C3 | C4 | C5 | H27 | 113.9° | 120.0° |
| C3 | C4 | C5 | C6 | 28.7° | 60.0° |
| C3 | C4 | C5 | C7 | 152.6° | 180.0° |
| C3 | C4 | N8 | H27 | 116.0° | 120.0° |
| C3 | C4 | N8 | C11 | 49.9° | 85.0° |
| C4 | C3 | C2 | H23 | 114.2° | 60.0° |
| C4 | C3 | C2 | H24 | 127.2° | 180.0° |
| C4 | C3 | H26 | H25 | 117.4° | 120.0° |
| C3 | C4 | C5 | H28 | 89.7° | 60.0° |
| C3 | C4 | N8 | H31 | 130.1° | 95.0° |
| C4 | C5 | C6 | C1 | 24.3° | 60.0° |
| C4 | C5 | C6 | C7 | 127.9° | 120.0° |
| C4 | C5 | C6 | H28 | 118.3° | 120.0° |
| C4 | C5 | C7 | H28 | 117.6° | 120.1° |
| C5 | C4 | N8 | H27 | 113.9° | 120.0° |
| C4 | C5 | C7 | O9 | 40.8° | 0.0° |
| C4 | C5 | C7 | O10 | 141.4° | 180.0° |
| C5 | C4 | N8 | C11 | 180.0° | 155.0° |
| C5 | C4 | C3 | H26 | 166.1° | 180.0° |
| C5 | C4 | C3 | H25 | 75.6° | 60.0° |
| C4 | C5 | C6 | H29 | 96.0° | 180.0° |
| C4 | C5 | C6 | H30 | 144.5° | 60.0° |
| C5 | C4 | N8 | H31 | 0.1° | 25.0° |
| C1 | C6 | C5 | H29 | 120.3° | 120.1° |
| C1 | C6 | C5 | H30 | 120.2° | 120.0° |
| C1 | C6 | C5 | C7 | 103.6° | 180.0° |
| C6 | C1 | H21 | H22 | 119.9° | 120.0° |
| C6 | C1 | C2 | H23 | 168.7° | 60.0° |
| C6 | C1 | C2 | H24 | 72.7° | 180.0° |
| C1 | C6 | C5 | H28 | 142.6° | 60.0° |
| C1 | C6 | H29 | H30 | 119.2° | 120.0° |
| C6 | C5 | C7 | H28 | 113.8° | 119.9° |
| C6 | C5 | C4 | N8 | 103.3° | 60.0° |
| C6 | C5 | C7 | O9 | 87.9° | 120.1° |
| C6 | C5 | C7 | O10 | 90.0° | 60.0° |
| C5 | C6 | C1 | H21 | 175.8° | 60.0° |
| C5 | C6 | C1 | H22 | 55.8° | 180.0° |
| C6 | C5 | C4 | H27 | 142.6° | 180.0° |
| C5 | C6 | H29 | H30 | 119.3° | 120.0° |
| C7 | C5 | C4 | N8 | 20.7° | 60.0° |
| C5 | C7 | O9 | O10 | 177.7° | 179.9° |
| C7 | C5 | C4 | H27 | 93.5° | 60.0° |
| C7 | C5 | C6 | H29 | 136.2° | 59.9° |
| C7 | C5 | C6 | H30 | 16.7° | 60.0° |
| C5 | C7 | O10 | H3 | 178.0° | 180.0° |
| C4 | N8 | C11 | H31 | 180.0° | 180.0° |
| C4 | N8 | C11 | C12 | 174.0° | 180.0° |
| C4 | N8 | C11 | O13 | 2.0° | 0.2° |
| N8 | C4 | C3 | H26 | 36.2° | 60.0° |
| N8 | C4 | C3 | H25 | 154.5° | 180.0° |
| N8 | C4 | C5 | H28 | 138.4° | 180.0° |
| O9 | C7 | C5 | H28 | 158.3° | 120.0° |
| O9 | C7 | O10 | H3 | 0.0° | 0.0° |
| O10 | C7 | C5 | H28 | 23.8° | 59.9° |
| N8 | C11 | C12 | O13 | 176.4° | 179.8° |
| N8 | C11 | C12 | C14 | 38.0° | 179.8° |
| N8 | C11 | C12 | C18 | 136.3° | 0.2° |
| C11 | N8 | C4 | H27 | 66.1° | 35.1° |
| C11 | C12 | C14 | C18 | 173.8° | 180.0° |
| C11 | C12 | C14 | C15 | 178.0° | 180.0° |
| C11 | C12 | C18 | C17 | 178.8° | 179.9° |
| C11 | C12 | C18 | H35 | 1.2° | 0.1° |
| C12 | C11 | N8 | H31 | 6.0° | 0.0° |
| C11 | C12 | C14 | H33 | 2.0° | 0.0° |
| O13 | C11 | C12 | C14 | 145.6° | 0.0° |
| O13 | C11 | C12 | C18 | 40.1° | 180.0° |
| O13 | C11 | N8 | H31 | 177.9° | 179.7° |
| C12 | C14 | C15 | H33 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 1.7° | 0.0° |
| C14 | C12 | C18 | C17 | 4.8° | 0.1° |
| C14 | C12 | C18 | H35 | 175.3° | 179.9° |
| C12 | C14 | C15 | CL20 | 178.4° | 179.8° |
| C14 | C15 | C16 | CL20 | 179.9° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C12 | C18 | 4.2° | 0.0° |
| C14 | C15 | C16 | CL19 | 178.9° | 180.0° |
| C15 | C16 | C17 | CL19 | 178.6° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H34 | 179.8° | 180.0° |
| C16 | C15 | C14 | H33 | 178.3° | 180.0° |
| C16 | C17 | C18 | C12 | 2.5° | 0.1° |
| C16 | C17 | C18 | H34 | 180.0° | 180.0° |
| C16 | C17 | C18 | H35 | 177.5° | 179.9° |
| C17 | C16 | C15 | CL20 | 179.7° | 179.8° |
| C12 | C18 | C17 | H35 | 180.0° | 179.9° |
| C12 | C18 | C17 | H34 | 177.5° | 180.0° |
| C18 | C12 | C14 | H33 | 175.8° | 180.0° |
| C18 | C17 | C16 | CL19 | 178.4° | 180.0° |
| H34 | C17 | C18 | H35 | 2.5° | 0.1° |
| H34 | C17 | C16 | CL19 | 1.6° | 0.0° |
| H21 | C1 | C2 | H23 | 71.3° | 180.0° |
| H21 | C1 | C2 | H24 | 47.3° | 60.0° |
| H21 | C1 | C6 | H29 | 64.0° | 60.1° |
| H21 | C1 | C6 | H30 | 55.5° | 179.9° |
| H22 | C1 | C2 | H23 | 48.7° | 60.0° |
| H22 | C1 | C2 | H24 | 167.3° | 60.0° |
| H22 | C1 | C6 | H29 | 176.0° | 60.0° |
| H22 | C1 | C6 | H30 | 64.5° | 60.0° |
| H23 | C2 | C3 | H26 | 6.7° | 60.0° |
| H23 | C2 | C3 | H25 | 125.0° | 180.0° |
| H24 | C2 | C3 | H26 | 111.9° | 60.0° |
| H24 | C2 | C3 | H25 | 6.4° | 60.0° |
| H26 | C3 | C4 | H27 | 80.0° | 60.0° |
| H25 | C3 | C4 | H27 | 38.3° | 60.0° |
| H27 | C4 | C5 | H28 | 24.2° | 60.1° |
| H27 | C4 | N8 | H31 | 113.9° | 145.0° |
| H28 | C5 | C6 | H29 | 22.3° | 60.0° |
| H28 | C5 | C6 | H30 | 97.2° | 180.0° |
| H33 | C14 | C15 | CL20 | 1.6° | 0.3° |
| CL19 | C16 | C15 | CL20 | 1.0° | 0.3° |
