W8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | CL1 | sing | 1.74Å | 1.75Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.50Å | |
| N21 | C20 | doub | 1.31Å | 1.35Å | Aromatic |
| N22 | N21 | sing | 1.29Å | 1.31Å | Aromatic |
| C18 | N22 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.35Å | Aromatic |
| N17 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.42Å | 1.45Å | Aromatic |
| C4 | C14 | sing | 1.48Å | 1.44Å | |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N7 | C2 | sing | 1.38Å | 1.38Å | |
| C8 | N7 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| O11 | C10 | sing | 1.43Å | 1.40Å | |
| C12 | O11 | sing | 1.43Å | 1.40Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| C29 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| N26 | C27 | doub | 1.32Å | 1.37Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | N17 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N7 | H71 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C25 | C24 | 118.4° | 119.7° |
| CL1 | C25 | N26 | 115.0° | 119.6° |
| C25 | C24 | C23 | 121.8° | 120.4° |
| C25 | C24 | C29 | 113.8° | 119.2° |
| C24 | C25 | N26 | 126.6° | 120.7° |
| C23 | C20 | N21 | 126.4° | 126.2° |
| C20 | C23 | C24 | 111.1° | 109.5° |
| C23 | C20 | N17 | 126.4° | 126.2° |
| C20 | C23 | H231 | 109.0° | 109.5° |
| C20 | C23 | H232 | 109.0° | 109.4° |
| C20 | N21 | N22 | 111.8° | 110.3° |
| N21 | C20 | N17 | 107.2° | 107.6° |
| N21 | N22 | C18 | 109.1° | 109.5° |
| N22 | C18 | C19 | 135.6° | 133.3° |
| N22 | C18 | N17 | 106.6° | 106.8° |
| C18 | C19 | C14 | 124.5° | 119.0° |
| C19 | C18 | N17 | 117.8° | 119.9° |
| C18 | C19 | H191 | 117.8° | 120.5° |
| C19 | C14 | C15 | 114.4° | 119.3° |
| C19 | C14 | C4 | 125.0° | 120.4° |
| C14 | C19 | H191 | 117.8° | 120.4° |
| C15 | C16 | N17 | 122.7° | 120.9° |
| C16 | C15 | C14 | 123.0° | 120.2° |
| C15 | C16 | H161 | 118.7° | 119.6° |
| C16 | C15 | H151 | 118.5° | 119.9° |
| C16 | N17 | C20 | 137.1° | 133.4° |
| C16 | N17 | C18 | 117.6° | 120.7° |
| N17 | C16 | H161 | 118.7° | 119.5° |
| C15 | C14 | C4 | 120.2° | 120.3° |
| C14 | C15 | H151 | 118.5° | 119.8° |
| C14 | C4 | N3 | 118.2° | 120.5° |
| C14 | C4 | C5 | 121.3° | 120.6° |
| C4 | N3 | C2 | 119.1° | 120.6° |
| N3 | C4 | C5 | 120.2° | 119.0° |
| N3 | C2 | N1 | 121.6° | 121.7° |
| N3 | C2 | N7 | 120.1° | 119.1° |
| N1 | C6 | C5 | 124.5° | 119.3° |
| C6 | N1 | C2 | 117.5° | 121.0° |
| N1 | C6 | H61 | 117.8° | 120.4° |
| C6 | C5 | C4 | 117.1° | 118.5° |
| C6 | C5 | H51 | 121.4° | 120.8° |
| C5 | C6 | H61 | 117.8° | 120.4° |
| N1 | C2 | N7 | 118.4° | 119.2° |
| C2 | N7 | C8 | 122.5° | 120.0° |
| C2 | N7 | H71 | 106.1° | 120.1° |
| N7 | C8 | C9 | 112.2° | 109.6° |
| N7 | C8 | C13 | 112.9° | 109.5° |
| N7 | C8 | H81 | 108.0° | 109.6° |
| C8 | N7 | H71 | 106.1° | 120.0° |
| C8 | C9 | C10 | 112.2° | 109.2° |
| C9 | C8 | C13 | 109.4° | 109.0° |
| C9 | C8 | H81 | 107.1° | 109.6° |
| C8 | C9 | H91 | 108.8° | 109.5° |
| C8 | C9 | H92 | 108.8° | 109.5° |
| C9 | C10 | O11 | 111.8° | 109.4° |
| C9 | C10 | H101 | 108.9° | 109.5° |
| C9 | C10 | H102 | 108.9° | 109.5° |
| C10 | C9 | H91 | 108.8° | 109.5° |
| C10 | C9 | H92 | 108.8° | 109.5° |
| C10 | O11 | C12 | 115.6° | 114.1° |
| O11 | C10 | H101 | 108.9° | 109.5° |
| O11 | C10 | H102 | 108.9° | 109.5° |
| O11 | C12 | C13 | 113.9° | 109.4° |
| O11 | C12 | H121 | 108.3° | 109.5° |
| O11 | C12 | H122 | 108.3° | 109.5° |
| C12 | C13 | C8 | 113.4° | 109.1° |
| C12 | C13 | H131 | 108.5° | 109.5° |
| C12 | C13 | H132 | 108.5° | 109.5° |
| C13 | C12 | H121 | 108.3° | 109.5° |
| C13 | C12 | H122 | 108.4° | 109.5° |
| C23 | C24 | C29 | 124.4° | 120.4° |
| C24 | C23 | H231 | 109.1° | 109.5° |
| C24 | C23 | H232 | 109.1° | 109.5° |
| C24 | C29 | C28 | 122.4° | 118.4° |
| C24 | C29 | H291 | 118.8° | 120.8° |
| C29 | C28 | C27 | 117.7° | 119.2° |
| C29 | C28 | H281 | 121.2° | 120.4° |
| C28 | C29 | H291 | 118.8° | 120.8° |
| C28 | C27 | N26 | 122.3° | 120.8° |
| C28 | C27 | H271 | 118.8° | 119.6° |
| C27 | C28 | H281 | 121.2° | 120.4° |
| C27 | N26 | C25 | 117.2° | 121.7° |
| N26 | C27 | H271 | 118.9° | 119.6° |
| C20 | N17 | C18 | 105.3° | 105.9° |
| C4 | C5 | H51 | 121.5° | 120.8° |
| C8 | C13 | H131 | 108.5° | 109.6° |
| C8 | C13 | H132 | 108.5° | 109.6° |
| C13 | C8 | H81 | 107.0° | 109.6° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C25 | C24 | N26 | 179.9° | 180.0° |
| CL1 | C25 | C24 | C23 | 1.3° | 0.0° |
| CL1 | C25 | C24 | C29 | 179.7° | 179.8° |
| CL1 | C25 | N26 | C27 | 179.6° | 180.0° |
| C25 | C24 | C23 | C20 | 93.5° | 85.4° |
| C25 | C24 | C23 | C29 | 178.2° | 179.8° |
| C25 | C24 | C29 | C28 | 0.7° | 0.2° |
| C24 | C25 | N26 | C27 | 0.3° | 0.0° |
| C25 | C24 | C23 | H231 | 26.7° | 154.5° |
| C25 | C24 | C23 | H232 | 146.3° | 34.5° |
| C25 | C24 | C29 | H291 | 179.3° | 179.7° |
| C23 | C20 | N21 | N17 | 177.2° | 179.9° |
| C23 | C20 | N21 | N22 | 178.8° | 179.9° |
| C23 | C20 | N17 | C16 | 3.0° | 0.1° |
| C20 | C23 | C24 | H231 | 120.2° | 120.1° |
| C20 | C23 | C24 | H232 | 120.2° | 120.0° |
| C20 | C23 | C24 | C29 | 84.7° | 94.3° |
| C23 | C20 | N17 | C18 | 178.5° | 179.9° |
| C20 | C23 | H231 | H232 | 119.2° | 119.9° |
| C20 | N21 | N22 | C18 | 1.2° | 0.0° |
| N21 | C20 | N17 | C16 | 179.8° | 180.0° |
| N21 | C20 | C23 | C24 | 61.9° | 86.5° |
| N21 | C20 | N17 | C18 | 1.3° | 0.0° |
| N21 | C20 | C23 | H231 | 177.9° | 153.4° |
| N21 | C20 | C23 | H232 | 58.4° | 33.5° |
| N21 | N22 | C18 | C19 | 179.3° | 179.7° |
| N22 | N21 | C20 | N17 | 1.6° | 0.0° |
| N21 | N22 | C18 | N17 | 0.4° | 0.0° |
| N22 | C18 | C19 | N17 | 178.9° | 179.6° |
| N22 | C18 | C19 | C14 | 178.4° | 180.0° |
| N22 | C18 | N17 | C16 | 179.4° | 180.0° |
| N22 | C18 | N17 | C20 | 0.6° | 0.0° |
| N22 | C18 | C19 | H191 | 1.6° | 0.1° |
| C18 | C19 | C14 | H191 | 180.0° | 180.0° |
| C19 | C18 | N17 | C16 | 0.2° | 0.3° |
| C18 | C19 | C14 | C15 | 4.2° | 0.1° |
| C18 | C19 | C14 | C4 | 177.6° | 180.0° |
| C19 | C18 | N17 | C20 | 178.6° | 179.7° |
| C19 | C14 | C15 | C16 | 3.6° | 0.3° |
| C19 | C14 | C15 | C4 | 173.8° | 179.9° |
| C19 | C14 | C4 | N3 | 179.2° | 0.1° |
| C14 | C19 | C18 | N17 | 2.7° | 0.4° |
| C19 | C14 | C4 | C5 | 7.1° | 180.0° |
| C19 | C14 | C15 | H151 | 176.4° | 179.6° |
| C15 | C16 | N17 | H161 | 180.0° | 179.5° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C16 | C15 | C14 | C4 | 177.4° | 179.6° |
| C15 | C16 | N17 | C20 | 178.6° | 179.8° |
| C15 | C16 | N17 | C18 | 0.2° | 0.1° |
| N17 | C16 | C15 | C14 | 1.5° | 0.4° |
| C16 | N17 | C20 | C18 | 178.5° | 180.0° |
| N17 | C16 | C15 | H151 | 178.5° | 179.5° |
| C15 | C14 | C4 | N3 | 7.7° | 180.0° |
| C15 | C14 | C4 | C5 | 166.1° | 0.0° |
| C14 | C15 | C16 | H161 | 178.5° | 179.9° |
| C15 | C14 | C19 | H191 | 175.8° | 180.0° |
| C14 | C4 | N3 | C5 | 173.8° | 179.9° |
| C14 | C4 | N3 | C2 | 176.2° | 180.0° |
| C14 | C4 | C5 | C6 | 176.4° | 180.0° |
| C4 | C14 | C15 | H151 | 2.6° | 0.5° |
| C14 | C4 | C5 | H51 | 3.6° | 0.1° |
| C4 | C14 | C19 | H191 | 2.3° | 0.0° |
| N3 | C4 | C5 | C6 | 2.7° | 0.1° |
| C4 | N3 | C2 | N1 | 1.0° | 0.1° |
| C4 | N3 | C2 | N7 | 178.4° | 180.0° |
| N3 | C4 | C5 | H51 | 177.3° | 180.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.0° |
| N3 | C2 | N1 | N7 | 179.4° | 179.9° |
| N3 | C2 | N7 | C8 | 2.0° | 180.0° |
| C2 | N3 | C4 | C5 | 2.4° | 0.1° |
| N3 | C2 | N7 | H71 | 119.8° | 0.1° |
| N1 | C6 | C5 | H61 | 180.0° | 179.9° |
| C6 | N1 | C2 | N7 | 179.4° | 179.9° |
| N1 | C6 | C5 | C4 | 1.7° | 0.0° |
| N1 | C6 | C5 | H51 | 178.2° | 179.9° |
| C5 | C6 | N1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | H51 | 180.0° | 179.9° |
| N1 | C2 | N7 | C8 | 178.6° | 0.0° |
| C2 | N1 | C6 | H61 | 179.6° | 180.0° |
| N1 | C2 | N7 | H71 | 59.6° | 180.0° |
| C2 | N7 | C8 | H71 | 121.8° | 180.0° |
| C2 | N7 | C8 | C9 | 82.6° | 85.4° |
| C2 | N7 | C8 | C13 | 153.2° | 155.0° |
| C2 | N7 | C8 | H81 | 35.1° | 34.9° |
| N7 | C8 | C9 | C13 | 126.1° | 119.8° |
| N7 | C8 | C9 | H81 | 118.3° | 120.3° |
| N7 | C8 | C9 | C10 | 173.4° | 176.8° |
| N7 | C8 | C13 | C12 | 169.3° | 176.8° |
| N7 | C8 | C13 | H81 | 118.7° | 120.2° |
| N7 | C8 | C13 | H131 | 48.7° | 56.9° |
| N7 | C8 | C13 | H132 | 70.2° | 63.2° |
| N7 | C8 | C9 | H91 | 52.9° | 63.3° |
| N7 | C8 | C9 | H92 | 66.2° | 56.9° |
| C8 | C9 | C10 | H91 | 120.4° | 119.9° |
| C8 | C9 | C10 | H92 | 120.4° | 119.9° |
| C8 | C9 | C10 | O11 | 54.4° | 57.7° |
| C9 | C8 | C13 | C12 | 43.6° | 57.0° |
| C9 | C8 | C13 | H81 | 115.7° | 120.0° |
| C9 | C8 | C13 | H131 | 77.0° | 62.9° |
| C9 | C8 | C13 | H132 | 164.1° | 176.9° |
| C8 | C9 | C10 | H101 | 174.8° | 177.6° |
| C8 | C9 | C10 | H102 | 66.0° | 62.4° |
| C8 | C9 | H91 | H92 | 118.7° | 120.2° |
| C9 | C8 | N7 | H71 | 155.5° | 94.5° |
| C9 | C10 | O11 | H101 | 120.4° | 120.0° |
| C9 | C10 | O11 | H102 | 120.4° | 120.0° |
| C9 | C10 | O11 | C12 | 58.0° | 61.2° |
| C10 | C9 | C8 | C13 | 47.3° | 57.0° |
| C9 | C10 | H101 | H102 | 118.9° | 120.1° |
| C10 | C9 | C8 | H81 | 68.3° | 62.9° |
| C10 | C9 | H91 | H92 | 118.8° | 120.2° |
| C10 | O11 | C12 | C13 | 54.5° | 61.2° |
| C10 | O11 | C12 | H121 | 175.1° | 58.8° |
| C10 | O11 | C12 | H122 | 66.2° | 178.8° |
| O11 | C10 | H101 | H102 | 118.9° | 120.0° |
| O11 | C10 | C9 | H91 | 66.0° | 177.5° |
| O11 | C10 | C9 | H92 | 174.8° | 62.3° |
| O11 | C12 | C13 | H121 | 120.7° | 120.0° |
| O11 | C12 | C13 | H122 | 120.7° | 120.0° |
| O11 | C12 | C13 | C8 | 46.9° | 57.6° |
| O11 | C12 | C13 | H131 | 73.7° | 62.3° |
| O11 | C12 | C13 | H132 | 167.5° | 177.6° |
| O11 | C12 | H121 | H122 | 118.0° | 120.1° |
| C12 | O11 | C10 | H101 | 178.3° | 178.8° |
| C12 | O11 | C10 | H102 | 62.4° | 58.9° |
| C12 | C13 | C8 | H131 | 120.6° | 119.9° |
| C12 | C13 | C8 | H132 | 120.5° | 119.9° |
| C12 | C13 | H131 | H132 | 118.2° | 120.1° |
| C13 | C12 | H121 | H122 | 118.0° | 120.0° |
| C12 | C13 | C8 | H81 | 72.1° | 63.0° |
| C23 | C24 | C29 | C28 | 179.1° | 180.0° |
| C23 | C24 | C25 | N26 | 178.8° | 180.0° |
| C24 | C23 | C20 | N17 | 114.8° | 93.3° |
| C24 | C23 | H231 | H232 | 119.3° | 120.0° |
| C23 | C24 | C29 | H291 | 0.9° | 0.1° |
| C24 | C29 | C28 | H291 | 180.0° | 179.9° |
| C24 | C29 | C28 | C27 | 0.3° | 0.0° |
| C29 | C24 | C25 | N26 | 0.4° | 0.2° |
| C29 | C24 | C23 | H231 | 155.0° | 25.7° |
| C29 | C24 | C23 | H232 | 35.5° | 145.7° |
| C24 | C29 | C28 | H281 | 179.7° | 180.0° |
| C29 | C28 | C27 | H281 | 180.0° | 180.0° |
| C29 | C28 | C27 | N26 | 0.4° | 0.3° |
| C29 | C28 | C27 | H271 | 179.6° | 179.9° |
| C28 | C27 | N26 | H271 | 180.0° | 179.7° |
| C28 | C27 | N26 | C25 | 0.7° | 0.2° |
| C27 | C28 | C29 | H291 | 179.6° | 179.9° |
| N26 | C27 | C28 | H281 | 179.5° | 179.7° |
| C25 | N26 | C27 | H271 | 179.3° | 179.9° |
| C20 | N17 | C16 | H161 | 1.4° | 0.4° |
| N17 | C20 | C23 | H231 | 5.4° | 26.7° |
| N17 | C20 | C23 | H232 | 124.9° | 146.6° |
| C18 | N17 | C16 | H161 | 179.7° | 179.6° |
| N17 | C18 | C19 | H191 | 177.3° | 179.7° |
| C4 | C5 | C6 | H61 | 178.3° | 179.9° |
| C8 | C13 | H131 | H132 | 118.2° | 120.2° |
| C8 | C13 | C12 | H121 | 167.6° | 62.4° |
| C8 | C13 | C12 | H122 | 73.8° | 177.7° |
| C13 | C8 | C9 | H91 | 73.2° | 176.9° |
| C13 | C8 | C9 | H92 | 167.7° | 62.9° |
| C13 | C8 | N7 | H71 | 31.4° | 25.0° |
| H131 | C13 | C12 | H121 | 47.0° | 177.7° |
| H131 | C13 | C12 | H122 | 165.7° | 57.7° |
| H131 | C13 | C8 | H81 | 167.3° | 177.1° |
| H132 | C13 | C12 | H121 | 71.9° | 57.6° |
| H132 | C13 | C12 | H122 | 46.8° | 62.4° |
| H132 | C13 | C8 | H81 | 48.5° | 56.9° |
| H161 | C16 | C15 | H151 | 1.5° | 0.0° |
| H101 | C10 | C9 | H91 | 54.4° | 62.5° |
| H101 | C10 | C9 | H92 | 64.8° | 57.7° |
| H102 | C10 | C9 | H91 | 173.6° | 57.5° |
| H102 | C10 | C9 | H92 | 54.5° | 177.7° |
| H81 | C8 | C9 | H91 | 171.2° | 57.0° |
| H81 | C8 | C9 | H92 | 52.1° | 177.2° |
| H81 | C8 | N7 | H71 | 86.7° | 145.2° |
| H51 | C5 | C6 | H61 | 1.8° | 0.0° |
| H271 | C27 | C28 | H281 | 0.5° | 0.1° |
| H281 | C28 | C29 | H291 | 0.3° | 0.1° |
