WH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C03 | sing | 1.39Å | 1.32Å | |
| N01 | C07 | sing | 1.35Å | 1.32Å | |
| C01 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| CL3 | C02 | sing | 1.74Å | 1.72Å | |
| C03 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| O01 | C07 | doub | 1.22Å | 1.17Å | |
| C07 | N02 | sing | 1.35Å | 1.33Å | |
| C02 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | N02 | sing | 1.39Å | 1.35Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| N02 | C08 | sing | 1.47Å | 1.47Å | |
| C04 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | CL2 | sing | 1.74Å | 1.72Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C08 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N03 | sing | 1.47Å | 1.49Å | |
| C12 | N03 | sing | 1.47Å | 1.49Å | |
| C17 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N03 | C13 | sing | 1.47Å | 1.51Å | |
| C14 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| CL1 | C19 | sing | 1.74Å | 1.72Å | |
| C19 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.51Å | 1.53Å | |
| C18 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N01 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N01 | C07 | 109.4° | 108.4° |
| N01 | C03 | C01 | 131.5° | 133.3° |
| N01 | C03 | C05 | 107.0° | 106.8° |
| C03 | N01 | H18 | 125.3° | 125.8° |
| N01 | C07 | O01 | 125.6° | 125.1° |
| N01 | C07 | N02 | 109.0° | 109.7° |
| C07 | N01 | H18 | 125.3° | 125.8° |
| C03 | C01 | C02 | 119.3° | 119.9° |
| C01 | C03 | C05 | 121.5° | 119.9° |
| C03 | C01 | H1 | 120.3° | 120.0° |
| C01 | C02 | CL3 | 120.0° | 119.9° |
| C01 | C02 | C04 | 120.0° | 120.2° |
| C02 | C01 | H1 | 120.4° | 120.1° |
| CL3 | C02 | C04 | 120.0° | 119.9° |
| C03 | C05 | N02 | 107.0° | 106.8° |
| C03 | C05 | C06 | 119.2° | 119.9° |
| O01 | C07 | N02 | 125.3° | 125.2° |
| C07 | N02 | C05 | 107.5° | 108.4° |
| C07 | N02 | C08 | 123.0° | 125.9° |
| C02 | C04 | C06 | 120.4° | 120.2° |
| C02 | C04 | CL2 | 119.3° | 119.8° |
| N02 | C05 | C06 | 133.8° | 133.3° |
| C05 | N02 | C08 | 129.5° | 125.8° |
| C05 | C06 | C04 | 119.6° | 119.9° |
| C05 | C06 | H2 | 120.2° | 120.1° |
| N02 | C08 | C09 | 112.6° | 109.5° |
| N02 | C08 | C10 | 112.3° | 109.5° |
| N02 | C08 | H3 | 107.7° | 109.6° |
| C06 | C04 | CL2 | 120.3° | 119.9° |
| C04 | C06 | H2 | 120.2° | 120.0° |
| C09 | C08 | C10 | 109.8° | 109.2° |
| C08 | C09 | C11 | 109.9° | 109.3° |
| C09 | C08 | H3 | 107.0° | 109.6° |
| C08 | C09 | H4 | 109.3° | 109.5° |
| C08 | C09 | H5 | 109.3° | 109.6° |
| C08 | C10 | C12 | 108.8° | 109.3° |
| C10 | C08 | H3 | 107.0° | 109.5° |
| C08 | C10 | H6 | 109.7° | 109.5° |
| C08 | C10 | H7 | 109.6° | 109.5° |
| C09 | C11 | N03 | 113.0° | 109.5° |
| C11 | C09 | H4 | 109.4° | 109.5° |
| C11 | C09 | H5 | 109.4° | 109.5° |
| C09 | C11 | H8 | 108.6° | 109.5° |
| C09 | C11 | H9 | 108.6° | 109.5° |
| C10 | C12 | N03 | 111.5° | 109.5° |
| C12 | C10 | H6 | 109.7° | 109.5° |
| C12 | C10 | H7 | 109.7° | 109.5° |
| C10 | C12 | H10 | 109.0° | 109.5° |
| C10 | C12 | H11 | 108.9° | 109.4° |
| C11 | N03 | C12 | 114.1° | 111.2° |
| C11 | N03 | C13 | 112.5° | 111.0° |
| N03 | C11 | H8 | 108.6° | 109.5° |
| N03 | C11 | H9 | 108.6° | 109.4° |
| C12 | N03 | C13 | 112.3° | 111.0° |
| N03 | C12 | H10 | 108.9° | 109.4° |
| N03 | C12 | H11 | 109.0° | 109.5° |
| C14 | C17 | C19 | 119.9° | 120.0° |
| C17 | C14 | C18 | 121.1° | 120.0° |
| C17 | C14 | H14 | 119.4° | 120.0° |
| C14 | C17 | H17 | 120.0° | 120.0° |
| C17 | C19 | CL1 | 119.7° | 120.0° |
| C17 | C19 | C16 | 120.1° | 120.0° |
| C19 | C17 | H17 | 120.0° | 120.0° |
| N03 | C13 | C18 | 117.2° | 109.5° |
| N03 | C13 | H12 | 107.5° | 109.5° |
| N03 | C13 | H13 | 107.5° | 109.5° |
| C14 | C18 | C13 | 122.3° | 120.0° |
| C14 | C18 | C15 | 117.9° | 120.0° |
| C18 | C14 | H14 | 119.4° | 120.0° |
| CL1 | C19 | C16 | 120.2° | 120.0° |
| C19 | C16 | C15 | 120.2° | 120.0° |
| C19 | C16 | H16 | 119.9° | 120.0° |
| C13 | C18 | C15 | 119.7° | 120.0° |
| C18 | C13 | H12 | 107.5° | 109.4° |
| C18 | C13 | H13 | 107.5° | 109.5° |
| C18 | C15 | C16 | 120.7° | 120.0° |
| C18 | C15 | H15 | 119.6° | 120.0° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N01 | C07 | H18 | 180.0° | 180.0° |
| N01 | C03 | C01 | C05 | 179.8° | 179.9° |
| N01 | C03 | C01 | C02 | 180.0° | 180.0° |
| C03 | N01 | C07 | O01 | 179.8° | 180.0° |
| C03 | N01 | C07 | N02 | 0.4° | 0.0° |
| N01 | C03 | C05 | N02 | 0.0° | 0.0° |
| N01 | C03 | C05 | C06 | 180.0° | 180.0° |
| N01 | C03 | C01 | H1 | 0.0° | 0.2° |
| C07 | N01 | C03 | C01 | 179.6° | 179.9° |
| C07 | N01 | C03 | C05 | 0.2° | 0.0° |
| N01 | C07 | O01 | N02 | 179.3° | 180.0° |
| N01 | C07 | N02 | C05 | 0.3° | 0.0° |
| N01 | C07 | N02 | C08 | 180.0° | 180.0° |
| C03 | C01 | C02 | H1 | 180.0° | 179.8° |
| C03 | C01 | C02 | CL3 | 179.8° | 180.0° |
| C03 | C01 | C02 | C04 | 0.2° | 0.1° |
| C01 | C03 | C05 | N02 | 179.8° | 180.0° |
| C01 | C03 | C05 | C06 | 0.2° | 0.0° |
| C01 | C03 | N01 | H18 | 0.4° | 0.1° |
| C01 | C02 | CL3 | C04 | 180.0° | 180.0° |
| C02 | C01 | C03 | C05 | 0.2° | 0.0° |
| C01 | C02 | C04 | C06 | 0.2° | 0.0° |
| C01 | C02 | C04 | CL2 | 179.9° | 180.0° |
| CL3 | C02 | C04 | C06 | 179.8° | 180.0° |
| CL3 | C02 | C04 | CL2 | 0.1° | 0.0° |
| CL3 | C02 | C01 | H1 | 0.3° | 0.2° |
| C03 | C05 | N02 | C07 | 0.2° | 0.0° |
| C03 | C05 | N02 | C06 | 180.0° | 180.0° |
| C03 | C05 | N02 | C08 | 179.8° | 180.0° |
| C03 | C05 | C06 | C04 | 0.2° | 0.0° |
| C05 | C03 | C01 | H1 | 179.8° | 179.8° |
| C03 | C05 | C06 | H2 | 179.8° | 180.0° |
| C05 | C03 | N01 | H18 | 179.8° | 180.0° |
| O01 | C07 | N02 | C05 | 179.8° | 180.0° |
| O01 | C07 | N02 | C08 | 0.6° | 0.0° |
| O01 | C07 | N01 | H18 | 0.2° | 0.0° |
| C07 | N02 | C05 | C08 | 179.6° | 180.0° |
| C07 | N02 | C05 | C06 | 179.8° | 179.9° |
| C07 | N02 | C08 | C09 | 120.8° | 60.0° |
| C07 | N02 | C08 | C10 | 114.6° | 59.7° |
| C07 | N02 | C08 | H3 | 3.0° | 179.8° |
| N02 | C07 | N01 | H18 | 179.6° | 180.0° |
| C02 | C04 | C06 | C05 | 0.2° | 0.0° |
| C02 | C04 | C06 | CL2 | 179.9° | 180.0° |
| C04 | C02 | C01 | H1 | 179.8° | 179.8° |
| C02 | C04 | C06 | H2 | 179.8° | 180.0° |
| N02 | C05 | C06 | C04 | 179.8° | 180.0° |
| C05 | N02 | C08 | C09 | 58.8° | 120.0° |
| C05 | N02 | C08 | C10 | 65.9° | 120.3° |
| N02 | C05 | C06 | H2 | 0.2° | 0.1° |
| C05 | N02 | C08 | H3 | 176.5° | 0.2° |
| C06 | C05 | N02 | C08 | 0.2° | 0.1° |
| C05 | C06 | C04 | H2 | 180.0° | 180.0° |
| C05 | C06 | C04 | CL2 | 180.0° | 180.0° |
| N02 | C08 | C09 | C10 | 126.0° | 119.9° |
| N02 | C08 | C09 | H3 | 118.2° | 120.2° |
| N02 | C08 | C10 | H3 | 118.0° | 120.2° |
| N02 | C08 | C09 | C11 | 175.8° | 177.6° |
| N02 | C08 | C10 | C12 | 172.9° | 177.5° |
| N02 | C08 | C09 | H4 | 55.7° | 62.5° |
| N02 | C08 | C09 | H5 | 64.1° | 57.6° |
| N02 | C08 | C10 | H6 | 67.2° | 57.6° |
| N02 | C08 | C10 | H7 | 53.0° | 62.5° |
| CL2 | C04 | C06 | H2 | 0.0° | 0.0° |
| C09 | C08 | C10 | H3 | 115.8° | 120.0° |
| C08 | C09 | C11 | H4 | 120.1° | 119.9° |
| C08 | C09 | C11 | H5 | 120.1° | 120.0° |
| C09 | C08 | C10 | C12 | 60.9° | 57.7° |
| C08 | C09 | C11 | N03 | 52.1° | 59.2° |
| C08 | C09 | H4 | H5 | 119.8° | 120.1° |
| C09 | C08 | C10 | H6 | 59.1° | 62.2° |
| C09 | C08 | C10 | H7 | 179.2° | 177.6° |
| C08 | C09 | C11 | H8 | 68.4° | 60.8° |
| C08 | C09 | C11 | H9 | 172.7° | 179.2° |
| C10 | C08 | C09 | C11 | 58.1° | 57.7° |
| C08 | C10 | C12 | H6 | 119.9° | 120.0° |
| C08 | C10 | C12 | H7 | 119.9° | 120.0° |
| C08 | C10 | C12 | N03 | 57.5° | 59.2° |
| C10 | C08 | C09 | H4 | 178.2° | 177.6° |
| C10 | C08 | C09 | H5 | 61.9° | 62.3° |
| C08 | C10 | H6 | H7 | 120.3° | 120.1° |
| C08 | C10 | C12 | H10 | 177.8° | 179.2° |
| C08 | C10 | C12 | H11 | 62.8° | 60.8° |
| C09 | C11 | N03 | H8 | 120.5° | 120.0° |
| C09 | C11 | N03 | H9 | 120.5° | 120.0° |
| C09 | C11 | N03 | C12 | 50.0° | 61.8° |
| C09 | C11 | N03 | C13 | 179.4° | 174.2° |
| C11 | C09 | C08 | H3 | 57.6° | 62.3° |
| C11 | C09 | H4 | H5 | 119.8° | 120.1° |
| C09 | C11 | H8 | H9 | 118.4° | 120.0° |
| C10 | C12 | N03 | C11 | 52.6° | 61.7° |
| C10 | C12 | N03 | H10 | 120.3° | 120.1° |
| C10 | C12 | N03 | H11 | 120.3° | 120.0° |
| C10 | C12 | N03 | C13 | 177.9° | 174.2° |
| C12 | C10 | C08 | H3 | 54.9° | 62.3° |
| C12 | C10 | H6 | H7 | 120.3° | 120.1° |
| C10 | C12 | H10 | H11 | 119.0° | 120.0° |
| C11 | N03 | C12 | C13 | 129.5° | 124.1° |
| C11 | N03 | C13 | C18 | 75.0° | 170.0° |
| N03 | C11 | C09 | H4 | 172.2° | 179.1° |
| N03 | C11 | C09 | H5 | 67.9° | 60.8° |
| N03 | C11 | H8 | H9 | 118.4° | 119.9° |
| C11 | N03 | C12 | H10 | 172.9° | 178.2° |
| C11 | N03 | C12 | H11 | 67.7° | 58.3° |
| C11 | N03 | C13 | H12 | 46.1° | 50.1° |
| C11 | N03 | C13 | H13 | 163.9° | 69.9° |
| C12 | N03 | C13 | C18 | 55.3° | 65.8° |
| N03 | C12 | C10 | H6 | 62.4° | 60.8° |
| N03 | C12 | C10 | H7 | 177.4° | 179.1° |
| C12 | N03 | C11 | H8 | 70.5° | 58.3° |
| C12 | N03 | C11 | H9 | 170.6° | 178.2° |
| N03 | C12 | H10 | H11 | 119.1° | 120.0° |
| C12 | N03 | C13 | H12 | 176.4° | 174.2° |
| C12 | N03 | C13 | H13 | 65.8° | 54.2° |
| C14 | C17 | C19 | H17 | 180.0° | 180.0° |
| C17 | C14 | C18 | H14 | 180.0° | 179.6° |
| C14 | C17 | C19 | CL1 | 179.6° | 180.0° |
| C14 | C17 | C19 | C16 | 0.4° | 0.0° |
| C17 | C14 | C18 | C13 | 178.8° | 179.7° |
| C17 | C14 | C18 | C15 | 3.6° | 0.3° |
| C19 | C17 | C14 | C18 | 2.1° | 0.1° |
| C17 | C19 | CL1 | C16 | 180.0° | 180.0° |
| C17 | C19 | C16 | C15 | 0.3° | 0.2° |
| C19 | C17 | C14 | H14 | 177.9° | 179.7° |
| C17 | C19 | C16 | H16 | 179.7° | 179.7° |
| N03 | C13 | C18 | C14 | 81.2° | 90.0° |
| N03 | C13 | C18 | H12 | 121.1° | 120.0° |
| N03 | C13 | C18 | H13 | 121.1° | 120.1° |
| N03 | C13 | C18 | C15 | 103.7° | 90.0° |
| C13 | N03 | C11 | H8 | 58.9° | 65.8° |
| C13 | N03 | C11 | H9 | 60.0° | 54.2° |
| C13 | N03 | C12 | H10 | 57.6° | 54.1° |
| C13 | N03 | C12 | H11 | 61.8° | 65.8° |
| N03 | C13 | H12 | H13 | 116.5° | 120.0° |
| C14 | C18 | C13 | C15 | 175.1° | 180.0° |
| C14 | C18 | C15 | C16 | 3.5° | 0.5° |
| C14 | C18 | C13 | H12 | 39.9° | 150.1° |
| C14 | C18 | C13 | H13 | 157.7° | 30.1° |
| C14 | C18 | C15 | H15 | 176.5° | 179.9° |
| C18 | C14 | C17 | H17 | 177.9° | 180.0° |
| CL1 | C19 | C16 | C15 | 179.7° | 179.8° |
| CL1 | C19 | C16 | H16 | 0.3° | 0.3° |
| CL1 | C19 | C17 | H17 | 0.4° | 0.0° |
| C19 | C16 | C15 | C18 | 1.9° | 0.5° |
| C19 | C16 | C15 | H16 | 180.0° | 179.9° |
| C19 | C16 | C15 | H15 | 178.1° | 180.0° |
| C16 | C19 | C17 | H17 | 179.6° | 180.0° |
| C13 | C18 | C15 | C16 | 178.9° | 179.5° |
| C18 | C13 | H12 | H13 | 116.5° | 120.0° |
| C13 | C18 | C14 | H14 | 1.1° | 0.1° |
| C13 | C18 | C15 | H15 | 1.1° | 0.0° |
| C18 | C15 | C16 | H15 | 180.0° | 179.5° |
| C15 | C18 | C13 | H12 | 135.2° | 30.0° |
| C15 | C18 | C13 | H13 | 17.4° | 150.0° |
| C15 | C18 | C14 | H14 | 176.3° | 179.9° |
| C18 | C15 | C16 | H16 | 178.1° | 179.4° |
| H3 | C08 | C09 | H4 | 62.4° | 57.6° |
| H3 | C08 | C09 | H5 | 177.7° | 177.7° |
| H3 | C08 | C10 | H6 | 174.8° | 177.8° |
| H3 | C08 | C10 | H7 | 65.0° | 57.7° |
| H4 | C09 | C11 | H8 | 51.6° | 59.1° |
| H4 | C09 | C11 | H9 | 67.3° | 60.9° |
| H5 | C09 | C11 | H8 | 171.5° | 179.2° |
| H5 | C09 | C11 | H9 | 52.6° | 59.2° |
| H6 | C10 | C12 | H10 | 57.9° | 59.2° |
| H6 | C10 | C12 | H11 | 177.3° | 179.2° |
| H7 | C10 | C12 | H10 | 62.3° | 60.8° |
| H7 | C10 | C12 | H11 | 57.1° | 59.1° |
| H14 | C14 | C17 | H17 | 2.1° | 0.4° |
| H15 | C15 | C16 | H16 | 1.9° | 0.1° |
