WGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | N | sing | 1.47Å | 1.48Å | |
| C7 | C3 | sing | 1.53Å | 1.54Å | |
| O3 | C16 | sing | 1.36Å | 1.38Å | |
| C16 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C19 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C12 | doub | 1.42Å | 1.51Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.39Å | 1.42Å | |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | O2 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.41Å | 1.52Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.38Å | |
| N | C5 | sing | 1.47Å | 1.48Å | |
| C12 | C10 | sing | 1.41Å | 1.51Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | O | sing | 1.34Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O | C1 | sing | 1.45Å | 1.44Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O3 | C16 | 118.8° | 117.0° |
| O3 | C17 | H24 | 109.5° | 109.5° |
| O3 | C17 | H25 | 109.4° | 109.5° |
| O3 | C17 | H26 | 109.5° | 109.5° |
| C7 | C6 | N | 112.0° | 109.5° |
| C6 | C7 | C3 | 114.9° | 109.3° |
| C7 | C6 | H6 | 108.8° | 109.4° |
| C7 | C6 | H7 | 108.8° | 109.4° |
| C6 | C7 | H20 | 108.1° | 109.5° |
| C6 | C7 | H21 | 108.1° | 109.5° |
| C6 | N | C8 | 121.6° | 111.0° |
| C6 | N | C5 | 124.4° | 111.2° |
| N | C6 | H6 | 108.8° | 109.5° |
| N | C6 | H7 | 108.9° | 109.5° |
| C7 | C3 | C2 | 115.3° | 109.5° |
| C7 | C3 | C4 | 105.9° | 109.1° |
| C7 | C3 | H19 | 108.0° | 109.6° |
| C3 | C7 | H20 | 108.1° | 109.5° |
| C3 | C7 | H21 | 108.1° | 109.4° |
| O3 | C16 | C18 | 123.9° | 119.6° |
| O3 | C16 | C15 | 114.9° | 119.6° |
| C18 | C16 | C15 | 121.2° | 120.8° |
| C16 | C18 | C19 | 122.0° | 119.7° |
| C16 | C18 | H1 | 119.0° | 120.2° |
| C16 | C15 | C13 | 122.7° | 120.8° |
| C16 | C15 | H2 | 118.6° | 119.6° |
| C18 | C19 | N1 | 121.8° | 120.9° |
| C18 | C19 | C12 | 118.1° | 119.2° |
| C19 | C18 | H1 | 119.0° | 120.1° |
| C19 | N1 | C8 | 122.3° | 121.2° |
| N1 | C19 | C12 | 120.1° | 119.9° |
| N1 | C8 | N | 122.1° | 119.3° |
| N1 | C8 | C9 | 120.9° | 121.6° |
| C15 | C13 | C12 | 118.6° | 119.7° |
| C15 | C13 | O2 | 114.3° | 120.2° |
| C13 | C15 | H2 | 118.7° | 119.6° |
| C19 | C12 | C13 | 117.3° | 119.7° |
| C19 | C12 | C10 | 116.2° | 119.1° |
| O1 | C2 | C3 | 120.1° | 120.0° |
| O1 | C2 | O | 118.4° | 120.0° |
| N | C8 | C9 | 117.0° | 119.2° |
| C8 | N | C5 | 113.9° | 111.0° |
| C8 | C9 | C10 | 122.5° | 119.8° |
| C8 | C9 | H12 | 118.7° | 120.1° |
| C14 | O2 | C13 | 118.5° | 117.0° |
| O2 | C14 | H3 | 109.5° | 109.4° |
| O2 | C14 | H4 | 109.5° | 109.5° |
| O2 | C14 | H5 | 109.5° | 109.5° |
| C12 | C13 | O2 | 127.1° | 120.1° |
| C13 | C12 | C10 | 126.5° | 121.2° |
| N | C5 | C4 | 113.0° | 109.6° |
| N | C5 | H22 | 108.6° | 109.5° |
| N | C5 | H23 | 108.6° | 109.5° |
| C12 | C10 | C9 | 118.0° | 118.4° |
| C12 | C10 | C11 | 123.9° | 120.8° |
| C9 | C10 | C11 | 118.0° | 120.8° |
| C10 | C9 | H12 | 118.7° | 120.1° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.5° |
| C3 | C2 | O | 121.5° | 120.0° |
| C2 | C3 | H19 | 108.1° | 109.5° |
| C3 | C4 | C5 | 109.6° | 109.3° |
| C3 | C4 | H8 | 109.4° | 109.5° |
| C3 | C4 | H9 | 109.4° | 109.5° |
| C4 | C3 | H19 | 108.1° | 109.6° |
| C2 | O | C1 | 124.2° | 117.0° |
| C5 | C4 | H8 | 109.5° | 109.6° |
| C5 | C4 | H9 | 109.4° | 109.5° |
| C4 | C5 | H22 | 108.6° | 109.4° |
| C4 | C5 | H23 | 108.6° | 109.5° |
| O | C1 | C | 112.0° | 109.5° |
| O | C1 | H10 | 108.8° | 109.5° |
| O | C1 | H11 | 108.8° | 109.4° |
| C | C1 | H10 | 108.8° | 109.5° |
| C | C1 | H11 | 108.8° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.4° |
| H13 | C11 | H15 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
| H20 | C7 | H21 | 109.5° | 109.6° |
| H22 | C5 | H23 | 109.5° | 109.4° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| H24 | C17 | H26 | 109.4° | 109.5° |
| H25 | C17 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O3 | C16 | C18 | 141.9° | 179.9° |
| C17 | O3 | C16 | C15 | 37.6° | 0.1° |
| O3 | C17 | H24 | H25 | 120.0° | 120.0° |
| O3 | C17 | H24 | H26 | 120.0° | 120.0° |
| O3 | C17 | H25 | H26 | 120.0° | 120.1° |
| C7 | C6 | N | H6 | 120.4° | 120.0° |
| C7 | C6 | N | H7 | 120.4° | 120.0° |
| C6 | C7 | C3 | H20 | 120.8° | 120.0° |
| C6 | C7 | C3 | H21 | 120.8° | 119.9° |
| C7 | C6 | N | C8 | 164.3° | 174.1° |
| C7 | C6 | N | C5 | 18.8° | 61.7° |
| C6 | C7 | C3 | C2 | 176.3° | 177.5° |
| C6 | C7 | C3 | C4 | 60.3° | 57.7° |
| C7 | C6 | H6 | H7 | 118.8° | 119.9° |
| C6 | C7 | C3 | H19 | 55.3° | 62.3° |
| C6 | C7 | H20 | H21 | 117.5° | 120.2° |
| N | C6 | C7 | C3 | 35.8° | 59.2° |
| C6 | N | C8 | N1 | 46.0° | 0.0° |
| C6 | N | C8 | C5 | 177.2° | 124.2° |
| C6 | N | C8 | C9 | 136.7° | 180.0° |
| C6 | N | C5 | C4 | 26.6° | 61.8° |
| N | C6 | H6 | H7 | 118.9° | 120.1° |
| N | C6 | C7 | H20 | 85.0° | 60.8° |
| N | C6 | C7 | H21 | 156.6° | 179.1° |
| C6 | N | C5 | H22 | 93.9° | 178.2° |
| C6 | N | C5 | H23 | 147.2° | 58.3° |
| C7 | C3 | C2 | O1 | 62.4° | 119.7° |
| C7 | C3 | C2 | C4 | 120.5° | 119.6° |
| C7 | C3 | C2 | H19 | 120.9° | 120.2° |
| C7 | C3 | C4 | H19 | 115.5° | 120.0° |
| C7 | C3 | C2 | O | 117.7° | 60.4° |
| C7 | C3 | C4 | C5 | 66.2° | 57.7° |
| C3 | C7 | C6 | H6 | 84.6° | 60.8° |
| C3 | C7 | C6 | H7 | 156.2° | 179.3° |
| C7 | C3 | C4 | H8 | 53.8° | 62.3° |
| C7 | C3 | C4 | H9 | 173.7° | 177.6° |
| C3 | C7 | H20 | H21 | 117.5° | 120.0° |
| O3 | C16 | C18 | C15 | 179.4° | 179.9° |
| O3 | C16 | C18 | C19 | 179.4° | 180.0° |
| O3 | C16 | C15 | C13 | 179.6° | 180.0° |
| O3 | C16 | C18 | H1 | 0.6° | 0.3° |
| O3 | C16 | C15 | H2 | 0.4° | 0.1° |
| C16 | O3 | C17 | H24 | 180.0° | 60.0° |
| C16 | O3 | C17 | H25 | 60.0° | 60.0° |
| C16 | O3 | C17 | H26 | 60.0° | 180.0° |
| C16 | C18 | C19 | H1 | 180.0° | 179.7° |
| C16 | C18 | C19 | N1 | 179.7° | 179.6° |
| C18 | C16 | C15 | C13 | 0.1° | 0.1° |
| C16 | C18 | C19 | C12 | 0.2° | 0.3° |
| C18 | C16 | C15 | H2 | 179.9° | 180.0° |
| C15 | C16 | C18 | C19 | 0.0° | 0.1° |
| C16 | C15 | C13 | H2 | 180.0° | 180.0° |
| C16 | C15 | C13 | C12 | 0.0° | 0.3° |
| C16 | C15 | C13 | O2 | 179.8° | 180.0° |
| C15 | C16 | C18 | H1 | 180.0° | 179.8° |
| C18 | C19 | N1 | C12 | 179.9° | 179.9° |
| C18 | C19 | N1 | C8 | 179.8° | 180.0° |
| C18 | C19 | C12 | C13 | 0.3° | 0.5° |
| C18 | C19 | C12 | C10 | 179.9° | 180.0° |
| C19 | N1 | C8 | N | 178.0° | 180.0° |
| C19 | N1 | C8 | C9 | 0.8° | 0.0° |
| N1 | C19 | C12 | C13 | 179.6° | 179.4° |
| N1 | C19 | C12 | C10 | 0.2° | 0.1° |
| N1 | C19 | C18 | H1 | 0.3° | 0.0° |
| C8 | N1 | C19 | C12 | 0.1° | 0.1° |
| N1 | C8 | N | C9 | 177.3° | 180.0° |
| N1 | C8 | N | C5 | 131.2° | 124.2° |
| N1 | C8 | C9 | C10 | 1.1° | 0.0° |
| N1 | C8 | C9 | H12 | 178.9° | 180.0° |
| C15 | C13 | C12 | C19 | 0.2° | 0.5° |
| C15 | C13 | O2 | C14 | 7.3° | 0.0° |
| C15 | C13 | C12 | O2 | 179.8° | 179.7° |
| C15 | C13 | C12 | C10 | 180.0° | 180.0° |
| C19 | C12 | C13 | C10 | 179.8° | 179.5° |
| C19 | C12 | C13 | O2 | 179.6° | 179.8° |
| C19 | C12 | C10 | C9 | 0.1° | 0.0° |
| C19 | C12 | C10 | C11 | 179.8° | 180.0° |
| C12 | C19 | C18 | H1 | 179.8° | 180.0° |
| O1 | C2 | C3 | O | 179.9° | 179.9° |
| O1 | C2 | C3 | C4 | 58.1° | 0.1° |
| O1 | C2 | O | C1 | 39.4° | 0.0° |
| O1 | C2 | C3 | H19 | 176.6° | 120.1° |
| N | C8 | C9 | C10 | 178.4° | 180.0° |
| C8 | N | C5 | C4 | 156.3° | 174.2° |
| C8 | N | C6 | H6 | 75.3° | 65.9° |
| C8 | N | C6 | H7 | 43.9° | 54.1° |
| N | C8 | C9 | H12 | 1.6° | 0.0° |
| C8 | N | C5 | H22 | 83.2° | 54.2° |
| C8 | N | C5 | H23 | 35.7° | 65.8° |
| C9 | C8 | N | C5 | 46.1° | 55.8° |
| C8 | C9 | C10 | C12 | 0.7° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C14 | O2 | C13 | C12 | 172.5° | 179.8° |
| O2 | C14 | H3 | H4 | 120.0° | 120.0° |
| O2 | C14 | H3 | H5 | 120.0° | 120.0° |
| O2 | C14 | H4 | H5 | 120.0° | 120.1° |
| C13 | C12 | C10 | C9 | 179.9° | 179.5° |
| C13 | C12 | C10 | C11 | 0.0° | 0.5° |
| C12 | C13 | C15 | H2 | 180.0° | 179.8° |
| O2 | C13 | C12 | C10 | 0.2° | 0.3° |
| O2 | C13 | C15 | H2 | 0.2° | 0.0° |
| C13 | O2 | C14 | H3 | 180.0° | 60.0° |
| C13 | O2 | C14 | H4 | 60.0° | 59.9° |
| C13 | O2 | C14 | H5 | 60.0° | 180.0° |
| N | C5 | C4 | C3 | 50.1° | 59.2° |
| N | C5 | C4 | H22 | 120.5° | 120.0° |
| N | C5 | C4 | H23 | 120.5° | 120.1° |
| C5 | N | C6 | H6 | 101.6° | 58.3° |
| C5 | N | C6 | H7 | 139.2° | 178.3° |
| N | C5 | C4 | H8 | 69.9° | 60.7° |
| N | C5 | C4 | H9 | 170.1° | 179.2° |
| N | C5 | H22 | H23 | 118.4° | 120.0° |
| C12 | C10 | C9 | C11 | 179.9° | 180.0° |
| C12 | C10 | C9 | H12 | 179.3° | 180.0° |
| C12 | C10 | C11 | H13 | 90.0° | 82.8° |
| C12 | C10 | C11 | H14 | 150.0° | 37.2° |
| C12 | C10 | C11 | H15 | 30.0° | 157.2° |
| C9 | C10 | C11 | H13 | 89.9° | 97.2° |
| C9 | C10 | C11 | H14 | 30.1° | 142.8° |
| C9 | C10 | C11 | H15 | 150.1° | 22.8° |
| C11 | C10 | C9 | H12 | 0.8° | 0.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 120.1° |
| C10 | C11 | H14 | H15 | 120.0° | 120.1° |
| C2 | C3 | C4 | H19 | 118.5° | 120.2° |
| C2 | C3 | C4 | C5 | 167.8° | 177.5° |
| C3 | C2 | O | C1 | 140.5° | 179.9° |
| C2 | C3 | C4 | H8 | 72.2° | 57.5° |
| C2 | C3 | C4 | H9 | 47.8° | 62.5° |
| C2 | C3 | C7 | H20 | 62.9° | 57.6° |
| C2 | C3 | C7 | H21 | 55.5° | 62.5° |
| C4 | C3 | C2 | O | 121.8° | 180.0° |
| C3 | C4 | C5 | H8 | 120.0° | 120.0° |
| C3 | C4 | C5 | H9 | 120.0° | 119.9° |
| C3 | C4 | H8 | H9 | 119.9° | 120.1° |
| C4 | C3 | C7 | H20 | 60.5° | 62.3° |
| C4 | C3 | C7 | H21 | 178.9° | 177.6° |
| C3 | C4 | C5 | H22 | 70.4° | 179.3° |
| C3 | C4 | C5 | H23 | 170.6° | 60.8° |
| C2 | O | C1 | C | 110.9° | 180.0° |
| C2 | O | C1 | H10 | 128.7° | 60.0° |
| C2 | O | C1 | H11 | 9.5° | 60.0° |
| O | C2 | C3 | H19 | 3.3° | 59.8° |
| C5 | C4 | H8 | H9 | 119.9° | 120.1° |
| C5 | C4 | C3 | H19 | 49.3° | 62.3° |
| C4 | C5 | H22 | H23 | 118.4° | 120.0° |
| O | C1 | C | H10 | 120.4° | 120.0° |
| O | C1 | C | H11 | 120.4° | 120.0° |
| O | C1 | H10 | H11 | 118.8° | 120.0° |
| O | C1 | C | H16 | 180.0° | 60.0° |
| O | C1 | C | H17 | 60.0° | 60.0° |
| O | C1 | C | H18 | 60.0° | 179.9° |
| C | C1 | H10 | H11 | 118.8° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H6 | C6 | C7 | H20 | 154.6° | 179.2° |
| H6 | C6 | C7 | H21 | 36.2° | 59.1° |
| H7 | C6 | C7 | H20 | 35.4° | 59.3° |
| H7 | C6 | C7 | H21 | 83.0° | 60.9° |
| H8 | C4 | C3 | H19 | 169.3° | 177.7° |
| H8 | C4 | C5 | H22 | 169.6° | 59.3° |
| H8 | C4 | C5 | H23 | 50.7° | 179.2° |
| H9 | C4 | C3 | H19 | 70.7° | 57.6° |
| H9 | C4 | C5 | H22 | 49.6° | 60.8° |
| H9 | C4 | C5 | H23 | 69.3° | 59.1° |
| H10 | C1 | C | H16 | 59.6° | 180.0° |
| H10 | C1 | C | H17 | 179.6° | 60.0° |
| H10 | C1 | C | H18 | 60.4° | 60.0° |
| H11 | C1 | C | H16 | 59.6° | 60.0° |
| H11 | C1 | C | H17 | 60.4° | 180.0° |
| H11 | C1 | C | H18 | 179.6° | 60.0° |
| H13 | C11 | H14 | H15 | 120.0° | 119.9° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
| H19 | C3 | C7 | H20 | 176.1° | 177.7° |
| H19 | C3 | C7 | H21 | 65.5° | 57.6° |
| H24 | C17 | H25 | H26 | 120.0° | 120.0° |
