WGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| O9 | C5 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.43Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.22Å | |
| C11 | C13 | sing | 1.48Å | 1.50Å | |
| N14 | C13 | doub | 1.30Å | 1.29Å | |
| N14 | C15 | sing | 1.35Å | 1.39Å | |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N23 | sing | 1.37Å | 1.37Å | |
| C15 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| N23 | C21 | sing | 1.35Å | 1.37Å | |
| C20 | C21 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O9 | C5 | 107.4° | 117.0° |
| O9 | C10 | H9 | 109.5° | 109.5° |
| O9 | C10 | H10 | 109.4° | 109.4° |
| O9 | C10 | H11 | 109.5° | 109.5° |
| O9 | C5 | C4 | 117.3° | 120.0° |
| O9 | C5 | C6 | 123.2° | 120.1° |
| C5 | C4 | C3 | 120.9° | 119.9° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C5 | C4 | H8 | 119.5° | 120.0° |
| C4 | C3 | C2 | 117.6° | 120.0° |
| C4 | C3 | C8 | 119.2° | 120.0° |
| C3 | C4 | H8 | 119.5° | 120.0° |
| C3 | C2 | N1 | 114.7° | 109.5° |
| C2 | C3 | C8 | 123.2° | 120.0° |
| C3 | C2 | H12 | 108.2° | 109.5° |
| C3 | C2 | H13 | 108.2° | 109.5° |
| C2 | N1 | C11 | 116.1° | 120.0° |
| N1 | C2 | H12 | 108.1° | 109.5° |
| N1 | C2 | H13 | 108.1° | 109.4° |
| C2 | N1 | H15 | 121.9° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C3 | C8 | C7 | 120.5° | 120.1° |
| C3 | C8 | H5 | 119.7° | 120.0° |
| N1 | C11 | O12 | 125.3° | 120.0° |
| N1 | C11 | C13 | 115.7° | 120.0° |
| C11 | N1 | H15 | 121.9° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.1° |
| C6 | C7 | H3 | 120.1° | 120.0° |
| C7 | C6 | H7 | 119.9° | 120.1° |
| C8 | C7 | H3 | 120.2° | 119.9° |
| C7 | C8 | H5 | 119.7° | 119.9° |
| O12 | C11 | C13 | 119.0° | 120.0° |
| C11 | C13 | N14 | 120.6° | 118.4° |
| C11 | C13 | N23 | 113.9° | 118.4° |
| C13 | N14 | C15 | 116.6° | 121.8° |
| N14 | C13 | N23 | 125.4° | 123.1° |
| N14 | C15 | C16 | 119.5° | 121.5° |
| N14 | C15 | C20 | 122.2° | 119.2° |
| C15 | C16 | C17 | 120.5° | 119.7° |
| C16 | C15 | C20 | 118.3° | 119.3° |
| C15 | C16 | H6 | 119.7° | 120.2° |
| C16 | C17 | C18 | 120.7° | 120.8° |
| C16 | C17 | H2 | 119.6° | 119.7° |
| C17 | C16 | H6 | 119.8° | 120.1° |
| C13 | N23 | C21 | 121.8° | 120.4° |
| C13 | N23 | H14 | 119.1° | 119.8° |
| C15 | C20 | C21 | 119.4° | 118.1° |
| C15 | C20 | C19 | 121.8° | 120.1° |
| C17 | C18 | C19 | 119.3° | 120.5° |
| C17 | C18 | H1 | 120.4° | 119.7° |
| C18 | C17 | H2 | 119.7° | 119.5° |
| N23 | C21 | C20 | 114.6° | 117.4° |
| N23 | C21 | O22 | 125.7° | 121.3° |
| C21 | N23 | H14 | 119.1° | 119.8° |
| C21 | C20 | C19 | 118.8° | 121.8° |
| C20 | C21 | O22 | 119.7° | 121.4° |
| C20 | C19 | C18 | 119.4° | 119.6° |
| C20 | C19 | H4 | 120.3° | 120.3° |
| C19 | C18 | H1 | 120.3° | 119.7° |
| C18 | C19 | H4 | 120.3° | 120.2° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H12 | C2 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O9 | C5 | C4 | 169.5° | 180.0° |
| C10 | O9 | C5 | C6 | 10.7° | 0.3° |
| O9 | C10 | H9 | H10 | 120.0° | 120.0° |
| O9 | C10 | H9 | H11 | 120.0° | 120.1° |
| O9 | C10 | H10 | H11 | 120.0° | 120.0° |
| O9 | C5 | C4 | C6 | 179.8° | 179.7° |
| O9 | C5 | C4 | C3 | 179.7° | 180.0° |
| O9 | C5 | C6 | C7 | 179.7° | 179.8° |
| O9 | C5 | C6 | H7 | 0.3° | 0.3° |
| O9 | C5 | C4 | H8 | 0.3° | 0.3° |
| C5 | O9 | C10 | H9 | 180.0° | 180.0° |
| C5 | O9 | C10 | H10 | 60.0° | 60.0° |
| C5 | O9 | C10 | H11 | 60.0° | 60.0° |
| C5 | C4 | C3 | H8 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.3° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C8 | 179.7° | 179.8° |
| C4 | C3 | C2 | N1 | 178.9° | 90.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C8 | C7 | 0.3° | 0.0° |
| C4 | C3 | C8 | H5 | 179.7° | 180.0° |
| C4 | C3 | C2 | H12 | 60.3° | 150.0° |
| C4 | C3 | C2 | H13 | 58.1° | 30.0° |
| C3 | C2 | N1 | H12 | 120.8° | 120.0° |
| C3 | C2 | N1 | H13 | 120.8° | 120.0° |
| C3 | C2 | N1 | C11 | 76.2° | 180.0° |
| C2 | C3 | C8 | C7 | 180.0° | 179.8° |
| C2 | C3 | C8 | H5 | 0.0° | 0.2° |
| C2 | C3 | C4 | H8 | 0.1° | 0.3° |
| C3 | C2 | H12 | H13 | 117.6° | 120.0° |
| C3 | C2 | N1 | H15 | 103.8° | 0.0° |
| N1 | C2 | C3 | C8 | 0.8° | 89.8° |
| C2 | N1 | C11 | H15 | 180.0° | 179.9° |
| C2 | N1 | C11 | O12 | 5.6° | 0.0° |
| C2 | N1 | C11 | C13 | 173.5° | 180.0° |
| N1 | C2 | H12 | H13 | 117.6° | 119.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | H8 | 179.9° | 180.0° |
| C3 | C8 | C7 | C6 | 0.2° | 0.3° |
| C3 | C8 | C7 | H5 | 180.0° | 179.9° |
| C3 | C8 | C7 | H3 | 179.7° | 180.0° |
| C8 | C3 | C4 | H8 | 179.8° | 180.0° |
| C8 | C3 | C2 | H12 | 120.0° | 30.3° |
| C8 | C3 | C2 | H13 | 121.6° | 150.2° |
| N1 | C11 | O12 | C13 | 179.1° | 180.0° |
| N1 | C11 | C13 | N14 | 6.5° | 0.9° |
| N1 | C11 | C13 | N23 | 173.6° | 180.0° |
| C11 | N1 | C2 | H12 | 44.6° | 59.9° |
| C11 | N1 | C2 | H13 | 163.1° | 60.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C6 | C7 | C8 | H5 | 179.8° | 179.8° |
| C8 | C7 | C6 | H7 | 179.9° | 179.7° |
| O12 | C11 | C13 | N14 | 174.3° | 179.1° |
| O12 | C11 | C13 | N23 | 5.5° | 0.0° |
| O12 | C11 | N1 | H15 | 174.4° | 180.0° |
| C11 | C13 | N14 | N23 | 179.8° | 179.1° |
| C11 | C13 | N14 | C15 | 180.0° | 179.7° |
| C11 | C13 | N23 | C21 | 179.7° | 180.0° |
| C11 | C13 | N23 | H14 | 0.2° | 1.0° |
| C13 | C11 | N1 | H15 | 6.5° | 0.1° |
| C13 | N14 | C15 | C16 | 179.9° | 180.0° |
| C13 | N14 | C15 | C20 | 0.1° | 0.3° |
| N14 | C13 | N23 | C21 | 0.4° | 0.9° |
| N14 | C13 | N23 | H14 | 179.6° | 180.0° |
| N14 | C15 | C16 | C20 | 179.8° | 179.7° |
| N14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C15 | N14 | C13 | N23 | 0.2° | 0.6° |
| N14 | C15 | C20 | C21 | 0.2° | 0.3° |
| N14 | C15 | C20 | C19 | 179.7° | 179.7° |
| N14 | C15 | C16 | H6 | 0.0° | 0.3° |
| C15 | C16 | C17 | H6 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C15 | C20 | C21 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.6° |
| C15 | C16 | C17 | H2 | 179.6° | 180.0° |
| C17 | C16 | C15 | C20 | 0.2° | 0.4° |
| C16 | C17 | C18 | H2 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H1 | 179.7° | 179.8° |
| C13 | N23 | C21 | H14 | 180.0° | 179.0° |
| C13 | N23 | C21 | C20 | 0.4° | 0.9° |
| C13 | N23 | C21 | O22 | 179.7° | 179.2° |
| C15 | C20 | C21 | N23 | 0.1° | 0.6° |
| C15 | C20 | C21 | C19 | 179.8° | 179.3° |
| C15 | C20 | C19 | C18 | 0.2° | 0.6° |
| C15 | C20 | C21 | O22 | 180.0° | 179.4° |
| C15 | C20 | C19 | H4 | 179.8° | 179.4° |
| C20 | C15 | C16 | H6 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C17 | C18 | C19 | H1 | 180.0° | 179.7° |
| C17 | C18 | C19 | H4 | 180.0° | 179.7° |
| C18 | C17 | C16 | H6 | 179.6° | 179.7° |
| N23 | C21 | C20 | O22 | 179.9° | 179.9° |
| N23 | C21 | C20 | C19 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 180.0° | 179.9° |
| C21 | C20 | C19 | H4 | 0.0° | 0.1° |
| C20 | C21 | N23 | H14 | 179.6° | 180.0° |
| C20 | C19 | C18 | H4 | 180.0° | 180.0° |
| C19 | C20 | C21 | O22 | 0.1° | 0.1° |
| C20 | C19 | C18 | H1 | 180.0° | 179.9° |
| C19 | C18 | C17 | H2 | 179.7° | 180.0° |
| O22 | C21 | N23 | H14 | 0.3° | 0.1° |
| H1 | C18 | C17 | H2 | 0.3° | 0.3° |
| H1 | C18 | C19 | H4 | 0.0° | 0.0° |
| H2 | C17 | C16 | H6 | 0.4° | 0.3° |
| H3 | C7 | C8 | H5 | 0.3° | 0.0° |
| H3 | C7 | C6 | H7 | 0.2° | 0.1° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
| H12 | C2 | N1 | H15 | 135.4° | 120.0° |
| H13 | C2 | N1 | H15 | 17.0° | 120.1° |
