WOH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C24 | doub | 1.21Å | 1.22Å | |
| N23 | C24 | sing | 1.35Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C20 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | O11 | sing | 1.45Å | 1.44Å | |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| O33 | C12 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| O11 | C12 | sing | 1.35Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N17 | sing | 1.47Å | 1.45Å | |
| C12 | N13 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N17 | N16 | sing | 1.40Å | 1.34Å | |
| N17 | C27 | sing | 1.35Å | 1.33Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| N16 | C15 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C34 | sing | 1.53Å | 1.53Å | |
| C15 | O38 | doub | 1.21Å | 1.23Å | |
| O1 | C27 | doub | 1.21Å | 1.21Å | |
| C27 | C13 | sing | 1.51Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C34 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | CL1 | sing | 1.80Å | 1.07Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| N13 | H25 | sing | 0.97Å | 1.00Å | |
| N16 | H26 | sing | 0.97Å | 1.00Å | |
| N23 | H27 | sing | 0.97Å | 1.00Å | |
| N23 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C24 | N23 | 120.4° | 120.0° |
| O26 | C24 | C20 | 119.6° | 120.0° |
| N23 | C24 | C20 | 120.0° | 120.0° |
| C24 | N23 | H27 | 120.0° | 120.0° |
| C24 | N23 | H28 | 120.0° | 120.0° |
| C4 | C3 | C2 | 121.7° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C4 | C3 | H17 | 119.2° | 120.0° |
| C3 | C4 | H20 | 119.5° | 120.0° |
| C3 | C2 | C1 | 119.1° | 120.0° |
| C3 | C2 | C7 | 117.0° | 119.9° |
| C2 | C3 | H17 | 119.2° | 120.0° |
| C4 | C5 | C6 | 117.8° | 120.0° |
| C5 | C4 | H20 | 119.5° | 120.0° |
| C4 | C5 | H21 | 121.1° | 120.0° |
| C24 | C20 | C19 | 108.8° | 109.5° |
| C24 | C20 | H15 | 109.6° | 109.5° |
| C24 | C20 | H16 | 109.6° | 109.5° |
| C2 | C1 | O11 | 118.2° | 109.5° |
| C1 | C2 | C7 | 123.9° | 120.0° |
| C2 | C1 | H1 | 107.2° | 109.5° |
| C2 | C1 | H2 | 107.2° | 109.5° |
| C1 | O11 | C12 | 120.7° | 117.0° |
| O11 | C1 | H1 | 107.3° | 109.5° |
| O11 | C1 | H2 | 107.3° | 109.5° |
| C2 | C7 | C6 | 121.1° | 120.0° |
| C2 | C7 | H23 | 119.4° | 120.0° |
| O33 | C12 | O11 | 117.8° | 120.0° |
| O33 | C12 | N13 | 123.7° | 120.0° |
| C5 | C6 | C7 | 121.5° | 120.0° |
| C6 | C5 | H21 | 121.2° | 120.0° |
| C5 | C6 | H22 | 119.3° | 120.0° |
| O11 | C12 | N13 | 118.3° | 120.0° |
| C20 | C19 | N17 | 105.3° | 109.5° |
| C20 | C19 | H13 | 110.5° | 109.5° |
| C20 | C19 | H14 | 110.5° | 109.5° |
| C19 | C20 | H15 | 109.7° | 109.4° |
| C19 | C20 | H16 | 109.6° | 109.5° |
| C19 | N17 | N16 | 118.4° | 120.0° |
| C19 | N17 | C27 | 120.3° | 120.0° |
| N17 | C19 | H13 | 110.5° | 109.4° |
| N17 | C19 | H14 | 110.5° | 109.4° |
| C12 | N13 | C14 | 123.6° | 120.1° |
| C12 | N13 | H25 | 118.2° | 120.0° |
| C7 | C6 | H22 | 119.3° | 120.0° |
| C6 | C7 | H23 | 119.5° | 120.0° |
| N16 | N17 | C27 | 121.2° | 120.0° |
| N17 | N16 | C15 | 123.3° | 120.0° |
| N17 | N16 | H26 | 118.3° | 120.0° |
| N17 | C27 | O1 | 119.9° | 120.0° |
| N17 | C27 | C13 | 120.9° | 120.0° |
| N13 | C14 | C15 | 116.4° | 109.4° |
| N13 | C14 | C34 | 110.4° | 109.5° |
| N13 | C14 | H12 | 107.5° | 109.4° |
| C14 | N13 | H25 | 118.3° | 120.0° |
| N16 | C15 | C14 | 115.0° | 120.0° |
| N16 | C15 | O38 | 122.2° | 120.0° |
| C15 | N16 | H26 | 118.3° | 120.0° |
| C15 | C14 | C34 | 108.5° | 109.5° |
| C14 | C15 | O38 | 122.7° | 120.0° |
| C15 | C14 | H12 | 106.9° | 109.5° |
| C14 | C34 | C9 | 113.3° | 109.5° |
| C34 | C14 | H12 | 106.7° | 109.5° |
| C14 | C34 | H18 | 108.5° | 109.4° |
| C14 | C34 | H19 | 108.5° | 109.5° |
| O1 | C27 | C13 | 119.2° | 120.0° |
| C27 | C13 | CL1 | 109.5° | 109.5° |
| C27 | C13 | H10 | 109.5° | 109.5° |
| C27 | C13 | H11 | 109.4° | 109.5° |
| C10 | C9 | C34 | 113.6° | 109.5° |
| C10 | C9 | C11 | 110.2° | 109.4° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C9 | C10 | H4 | 109.4° | 109.4° |
| C9 | C10 | H5 | 109.5° | 109.4° |
| C10 | C9 | H24 | 107.5° | 109.5° |
| C34 | C9 | C11 | 110.3° | 109.4° |
| C9 | C34 | H18 | 108.5° | 109.4° |
| C9 | C34 | H19 | 108.5° | 109.5° |
| C34 | C9 | H24 | 107.5° | 109.5° |
| C9 | C11 | H6 | 109.5° | 109.5° |
| C9 | C11 | H7 | 109.5° | 109.5° |
| C9 | C11 | H8 | 109.4° | 109.4° |
| C11 | C9 | H24 | 107.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.6° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| CL1 | C13 | H10 | 109.4° | 109.5° |
| CL1 | C13 | H11 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.4° |
| H18 | C34 | H19 | 109.5° | 109.5° |
| H27 | N23 | H28 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C24 | N23 | C20 | 179.7° | 180.0° |
| O26 | C24 | C20 | C19 | 32.0° | 0.0° |
| O26 | C24 | C20 | H15 | 87.9° | 120.0° |
| O26 | C24 | C20 | H16 | 151.9° | 120.0° |
| O26 | C24 | N23 | H27 | 0.0° | 180.0° |
| O26 | C24 | N23 | H28 | 180.0° | 0.0° |
| N23 | C24 | C20 | C19 | 148.2° | 180.0° |
| N23 | C24 | C20 | H15 | 91.9° | 60.0° |
| N23 | C24 | C20 | H16 | 28.3° | 60.0° |
| C24 | N23 | H27 | H28 | 180.0° | 180.0° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | H20 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| C4 | C3 | C2 | C7 | 0.5° | 0.2° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H21 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C7 | 179.1° | 179.7° |
| C3 | C2 | C1 | O11 | 158.7° | 89.7° |
| C3 | C2 | C7 | C6 | 0.6° | 0.5° |
| C3 | C2 | C1 | H1 | 37.4° | 30.3° |
| C3 | C2 | C1 | H2 | 80.0° | 150.3° |
| C2 | C3 | C4 | H20 | 180.0° | 179.9° |
| C3 | C2 | C7 | H23 | 179.4° | 179.8° |
| C4 | C5 | C6 | H21 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| C4 | C5 | C6 | H22 | 179.6° | 180.0° |
| C24 | C20 | C19 | H15 | 119.9° | 120.0° |
| C24 | C20 | C19 | H16 | 119.9° | 120.0° |
| C24 | C20 | C19 | N17 | 175.5° | 180.0° |
| C24 | C20 | C19 | H13 | 65.1° | 60.0° |
| C24 | C20 | C19 | H14 | 56.2° | 60.0° |
| C24 | C20 | H15 | H16 | 120.3° | 120.0° |
| C20 | C24 | N23 | H27 | 179.7° | 0.0° |
| C20 | C24 | N23 | H28 | 0.3° | 180.0° |
| C2 | C1 | O11 | H1 | 121.3° | 120.0° |
| C2 | C1 | O11 | H2 | 121.3° | 120.0° |
| C2 | C1 | O11 | C12 | 36.1° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 179.8° |
| C2 | C1 | H1 | H2 | 116.0° | 120.0° |
| C1 | C2 | C3 | H17 | 0.3° | 0.0° |
| C1 | C2 | C7 | H23 | 0.3° | 0.0° |
| O11 | C1 | C2 | C7 | 22.2° | 90.0° |
| C1 | O11 | C12 | O33 | 47.4° | 0.1° |
| C1 | O11 | C12 | N13 | 129.1° | 180.0° |
| O11 | C1 | H1 | H2 | 116.0° | 120.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.4° |
| C2 | C7 | C6 | H23 | 180.0° | 179.8° |
| C7 | C2 | C1 | H1 | 143.5° | 150.0° |
| C7 | C2 | C1 | H2 | 99.0° | 30.0° |
| C7 | C2 | C3 | H17 | 179.4° | 179.7° |
| C2 | C7 | C6 | H22 | 179.8° | 179.7° |
| O33 | C12 | O11 | N13 | 176.5° | 179.9° |
| O33 | C12 | N13 | C14 | 1.0° | 0.1° |
| O33 | C12 | N13 | H25 | 179.0° | 180.0° |
| C5 | C6 | C7 | H22 | 180.0° | 179.9° |
| C6 | C5 | C4 | H20 | 179.6° | 180.0° |
| C5 | C6 | C7 | H23 | 179.8° | 179.8° |
| O11 | C12 | N13 | C14 | 177.3° | 180.0° |
| C12 | O11 | C1 | H1 | 85.2° | 60.1° |
| C12 | O11 | C1 | H2 | 157.3° | 59.9° |
| O11 | C12 | N13 | H25 | 2.7° | 0.1° |
| C20 | C19 | N17 | H13 | 119.3° | 120.1° |
| C20 | C19 | N17 | H14 | 119.3° | 120.0° |
| C20 | C19 | N17 | N16 | 66.6° | 95.0° |
| C20 | C19 | N17 | C27 | 113.5° | 85.0° |
| C20 | C19 | H13 | H14 | 121.9° | 120.1° |
| C19 | C20 | H15 | H16 | 120.3° | 119.9° |
| C19 | N17 | N16 | C27 | 179.9° | 180.0° |
| C19 | N17 | N16 | C15 | 112.4° | 105.1° |
| C19 | N17 | C27 | O1 | 12.5° | 0.0° |
| C19 | N17 | C27 | C13 | 166.1° | 180.0° |
| N17 | C19 | H13 | H14 | 122.0° | 119.9° |
| N17 | C19 | C20 | H15 | 55.6° | 60.0° |
| N17 | C19 | C20 | H16 | 64.6° | 59.9° |
| C19 | N17 | N16 | H26 | 67.6° | 75.0° |
| C12 | N13 | C14 | H25 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 68.5° | 155.0° |
| C12 | N13 | C14 | C34 | 167.2° | 84.9° |
| C12 | N13 | C14 | H12 | 51.2° | 35.1° |
| C7 | C6 | C5 | H21 | 179.7° | 179.8° |
| N17 | N16 | C15 | H26 | 180.0° | 180.0° |
| N17 | N16 | C15 | C14 | 177.8° | 180.0° |
| N17 | N16 | C15 | O38 | 0.9° | 0.1° |
| N16 | N17 | C27 | O1 | 167.6° | 180.0° |
| N16 | N17 | C27 | C13 | 13.8° | 0.0° |
| N16 | N17 | C19 | H13 | 174.1° | 25.0° |
| N16 | N17 | C19 | H14 | 52.7° | 145.0° |
| C27 | N17 | N16 | C15 | 67.7° | 75.0° |
| N17 | C27 | O1 | C13 | 178.7° | 180.0° |
| N17 | C27 | C13 | CL1 | 1.4° | 180.0° |
| N17 | C27 | C13 | H10 | 121.3° | 60.0° |
| N17 | C27 | C13 | H11 | 118.6° | 60.1° |
| C27 | N17 | C19 | H13 | 5.8° | 155.0° |
| C27 | N17 | C19 | H14 | 127.2° | 35.0° |
| C27 | N17 | N16 | H26 | 112.3° | 105.0° |
| N13 | C14 | C15 | N16 | 122.0° | 180.0° |
| N13 | C14 | C15 | C34 | 125.2° | 120.0° |
| N13 | C14 | C15 | H12 | 120.0° | 119.9° |
| N13 | C14 | C34 | H12 | 116.5° | 119.9° |
| N13 | C14 | C15 | O38 | 61.1° | 0.0° |
| N13 | C14 | C34 | C9 | 68.1° | 64.9° |
| N13 | C14 | C34 | H18 | 52.5° | 55.0° |
| N13 | C14 | C34 | H19 | 171.3° | 175.0° |
| N16 | C15 | C14 | O38 | 176.9° | 180.0° |
| N16 | C15 | C14 | C34 | 112.7° | 60.0° |
| N16 | C15 | C14 | H12 | 2.0° | 60.0° |
| C15 | C14 | C34 | H12 | 114.8° | 120.1° |
| C15 | C14 | C34 | C9 | 163.3° | 175.1° |
| C15 | C14 | C34 | H18 | 76.2° | 65.0° |
| C15 | C14 | C34 | H19 | 42.7° | 55.0° |
| C15 | C14 | N13 | H25 | 111.5° | 25.0° |
| C14 | C15 | N16 | H26 | 2.2° | 0.0° |
| C34 | C14 | C15 | O38 | 64.1° | 120.0° |
| C14 | C34 | C9 | C10 | 50.4° | 175.0° |
| C14 | C34 | C9 | H18 | 120.6° | 120.0° |
| C14 | C34 | C9 | H19 | 120.6° | 120.1° |
| C14 | C34 | C9 | C11 | 174.7° | 65.0° |
| C14 | C34 | H18 | H19 | 118.3° | 120.0° |
| C14 | C34 | C9 | H24 | 68.4° | 54.9° |
| C34 | C14 | N13 | H25 | 12.8° | 95.0° |
| O38 | C15 | C14 | H12 | 178.9° | 119.9° |
| O38 | C15 | N16 | H26 | 179.1° | 180.0° |
| O1 | C27 | C13 | CL1 | 180.0° | 0.0° |
| O1 | C27 | C13 | H10 | 60.0° | 120.0° |
| O1 | C27 | C13 | H11 | 60.0° | 120.0° |
| C27 | C13 | CL1 | H10 | 120.0° | 120.0° |
| C27 | C13 | CL1 | H11 | 120.0° | 119.9° |
| C27 | C13 | H10 | H11 | 120.0° | 120.0° |
| C10 | C9 | C34 | C11 | 124.3° | 120.0° |
| C10 | C9 | C34 | H24 | 118.8° | 120.1° |
| C10 | C9 | C11 | H24 | 116.9° | 120.0° |
| C9 | C10 | H3 | H4 | 120.0° | 120.0° |
| C9 | C10 | H3 | H5 | 120.0° | 119.9° |
| C9 | C10 | H4 | H5 | 120.0° | 119.9° |
| C10 | C9 | C11 | H6 | 180.0° | 60.1° |
| C10 | C9 | C11 | H7 | 60.0° | 60.0° |
| C10 | C9 | C11 | H8 | 60.0° | 180.0° |
| C10 | C9 | C34 | H18 | 170.9° | 55.0° |
| C10 | C9 | C34 | H19 | 70.3° | 64.9° |
| C34 | C9 | C11 | H24 | 116.9° | 120.0° |
| C34 | C9 | C10 | H3 | 180.0° | 60.0° |
| C34 | C9 | C10 | H4 | 60.0° | 180.0° |
| C34 | C9 | C10 | H5 | 60.0° | 60.1° |
| C34 | C9 | C11 | H6 | 53.8° | 179.9° |
| C34 | C9 | C11 | H7 | 66.2° | 60.0° |
| C34 | C9 | C11 | H8 | 173.8° | 60.0° |
| C9 | C34 | C14 | H12 | 48.4° | 55.0° |
| C9 | C34 | H18 | H19 | 118.2° | 120.0° |
| C11 | C9 | C10 | H3 | 55.7° | 60.0° |
| C11 | C9 | C10 | H4 | 64.3° | 60.0° |
| C11 | C9 | C10 | H5 | 175.7° | 180.0° |
| C9 | C11 | H6 | H7 | 120.0° | 120.1° |
| C9 | C11 | H6 | H8 | 120.0° | 119.9° |
| C9 | C11 | H7 | H8 | 120.0° | 120.0° |
| C11 | C9 | C34 | H18 | 64.8° | 175.0° |
| C11 | C9 | C34 | H19 | 54.1° | 55.0° |
| H3 | C10 | H4 | H5 | 120.0° | 120.1° |
| H3 | C10 | C9 | H24 | 61.3° | 180.0° |
| H4 | C10 | C9 | H24 | 178.7° | 60.0° |
| H5 | C10 | C9 | H24 | 58.8° | 60.0° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H6 | C11 | C9 | H24 | 63.1° | 59.9° |
| H7 | C11 | C9 | H24 | 176.9° | 180.0° |
| H8 | C11 | C9 | H24 | 56.9° | 60.0° |
| CL1 | C13 | H10 | H11 | 120.0° | 120.0° |
| H12 | C14 | C34 | H18 | 169.0° | 175.0° |
| H12 | C14 | C34 | H19 | 72.2° | 65.1° |
| H12 | C14 | N13 | H25 | 128.8° | 145.0° |
| H13 | C19 | C20 | H15 | 175.0° | 60.0° |
| H13 | C19 | C20 | H16 | 54.8° | 179.9° |
| H14 | C19 | C20 | H15 | 63.8° | 179.9° |
| H14 | C19 | C20 | H16 | 176.0° | 60.0° |
| H17 | C3 | C4 | H20 | 0.0° | 0.1° |
| H18 | C34 | C9 | H24 | 52.1° | 65.0° |
| H19 | C34 | C9 | H24 | 171.0° | 175.0° |
| H20 | C4 | C5 | H21 | 0.4° | 0.1° |
| H21 | C5 | C6 | H22 | 0.4° | 0.1° |
| H22 | C6 | C7 | H23 | 0.2° | 0.1° |
