X4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.38Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| C4 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.46Å | |
| C7 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C11 | doub | 1.33Å | 1.32Å | Aromatic |
| C9 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C8 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.41Å | |
| C11 | N3 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.37Å | |
| C2 | O | doub | 1.21Å | 1.22Å | |
| N | C1 | sing | 1.46Å | 1.50Å | |
| C12 | C13 | doub | 1.36Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C16 | sing | 1.51Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.0° | 118.5° |
| C5 | C6 | C7 | 118.7° | 119.2° |
| C6 | C5 | H17 | 120.0° | 120.8° |
| C5 | C6 | H18 | 120.7° | 120.4° |
| C5 | C4 | O1 | 120.6° | 120.7° |
| C5 | C4 | C8 | 118.7° | 119.6° |
| C4 | C5 | H17 | 120.0° | 120.8° |
| C6 | C7 | C9 | 122.9° | 119.6° |
| C6 | C7 | N1 | 120.4° | 120.8° |
| C7 | C6 | H18 | 120.6° | 120.4° |
| N2 | C10 | C9 | 111.7° | 108.5° |
| C10 | N2 | C11 | 106.0° | 109.5° |
| N2 | C10 | H4 | 124.1° | 125.8° |
| C10 | C9 | C7 | 128.1° | 126.6° |
| C10 | C9 | N3 | 105.1° | 106.7° |
| C9 | C10 | H4 | 124.1° | 125.7° |
| C4 | O1 | C3 | 115.6° | 116.6° |
| O1 | C4 | C8 | 120.7° | 119.8° |
| O1 | C3 | C2 | 113.5° | 109.5° |
| O1 | C3 | H2 | 108.4° | 109.5° |
| O1 | C3 | H3 | 108.4° | 109.4° |
| C4 | C8 | N1 | 120.6° | 120.6° |
| C4 | C8 | N | 119.3° | 119.0° |
| C9 | C7 | N1 | 116.7° | 119.6° |
| C7 | C9 | N3 | 126.8° | 126.6° |
| C7 | N1 | C8 | 121.6° | 121.4° |
| N2 | C11 | N3 | 110.9° | 108.3° |
| N2 | C11 | C12 | 130.8° | 132.1° |
| C9 | N3 | C11 | 106.4° | 107.0° |
| C9 | N3 | C15 | 132.4° | 132.5° |
| C3 | C2 | N | 117.2° | 119.8° |
| C3 | C2 | O | 118.7° | 120.1° |
| C2 | C3 | H2 | 108.4° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.4° |
| N1 | C8 | N | 120.2° | 120.5° |
| C8 | N | C2 | 120.5° | 119.1° |
| C8 | N | C1 | 120.1° | 120.5° |
| N3 | C11 | C12 | 118.4° | 119.6° |
| C11 | N3 | C15 | 121.3° | 120.6° |
| C11 | C12 | C13 | 119.7° | 119.3° |
| C11 | C12 | H11 | 120.1° | 120.4° |
| N3 | C15 | C14 | 120.1° | 120.6° |
| N3 | C15 | H14 | 119.9° | 119.7° |
| N | C2 | O | 124.1° | 120.1° |
| C2 | N | C1 | 119.4° | 120.4° |
| N | C1 | C16 | 110.7° | 109.5° |
| N | C1 | C | 113.2° | 109.5° |
| N | C1 | H1 | 105.2° | 109.5° |
| C12 | C13 | C14 | 120.5° | 119.7° |
| C13 | C12 | H11 | 120.2° | 120.3° |
| C12 | C13 | H12 | 119.7° | 120.2° |
| C15 | C14 | C13 | 119.9° | 120.2° |
| C15 | C14 | H13 | 120.0° | 119.8° |
| C14 | C15 | H14 | 119.9° | 119.7° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H5 | 119.8° | 120.0° |
| C18 | C17 | H15 | 119.8° | 120.0° |
| C17 | C16 | C1 | 122.7° | 120.0° |
| C17 | C16 | C21 | 118.8° | 120.0° |
| C16 | C17 | H15 | 119.8° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.0° |
| C19 | C18 | H5 | 119.8° | 120.0° |
| C18 | C19 | H6 | 120.2° | 120.0° |
| C14 | C13 | H12 | 119.7° | 120.1° |
| C13 | C14 | H13 | 120.0° | 119.9° |
| C16 | C1 | C | 116.7° | 109.5° |
| C1 | C16 | C21 | 118.6° | 120.0° |
| C16 | C1 | H1 | 104.9° | 109.5° |
| C | C1 | H1 | 104.8° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C16 | C21 | C20 | 120.8° | 120.0° |
| C16 | C21 | H16 | 119.6° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | H6 | 120.2° | 120.0° |
| C19 | C20 | H7 | 120.0° | 120.0° |
| C21 | C20 | H7 | 120.0° | 120.0° |
| C20 | C21 | H16 | 119.6° | 120.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H17 | 180.0° | 180.0° |
| C5 | C6 | C7 | H18 | 180.0° | 179.9° |
| C6 | C5 | C4 | O1 | 179.7° | 179.4° |
| C6 | C5 | C4 | C8 | 0.9° | 0.1° |
| C5 | C6 | C7 | C9 | 179.6° | 180.0° |
| C5 | C6 | C7 | N1 | 0.5° | 0.1° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | O1 | C8 | 178.8° | 179.4° |
| C5 | C4 | O1 | C3 | 150.4° | 147.0° |
| C5 | C4 | C8 | N1 | 1.5° | 0.1° |
| C5 | C4 | C8 | N | 179.5° | 179.9° |
| C4 | C5 | C6 | H18 | 179.9° | 180.0° |
| C6 | C7 | C9 | C10 | 18.3° | 172.8° |
| C6 | C7 | C9 | N1 | 179.1° | 179.9° |
| C6 | C7 | C9 | N3 | 162.0° | 7.5° |
| C6 | C7 | N1 | C8 | 0.0° | 0.1° |
| C7 | C6 | C5 | H17 | 179.9° | 179.9° |
| N2 | C10 | C9 | H4 | 180.0° | 180.0° |
| N2 | C10 | C9 | C7 | 179.7° | 180.0° |
| N2 | C10 | C9 | N3 | 0.6° | 0.2° |
| C10 | N2 | C11 | N3 | 0.0° | 0.2° |
| C10 | N2 | C11 | C12 | 179.1° | 179.8° |
| C10 | C9 | C7 | N3 | 179.7° | 179.8° |
| C10 | C9 | C7 | N1 | 160.8° | 7.3° |
| C9 | C10 | N2 | C11 | 0.4° | 0.0° |
| C10 | C9 | N3 | C11 | 0.6° | 0.4° |
| C10 | C9 | N3 | C15 | 179.4° | 179.8° |
| C4 | O1 | C3 | C2 | 42.3° | 46.2° |
| O1 | C4 | C8 | N1 | 179.7° | 179.4° |
| O1 | C4 | C8 | N | 1.7° | 0.7° |
| C4 | O1 | C3 | H2 | 162.8° | 73.9° |
| C4 | O1 | C3 | H3 | 78.4° | 166.2° |
| O1 | C4 | C5 | H17 | 0.3° | 0.6° |
| C3 | O1 | C4 | C8 | 30.9° | 32.4° |
| O1 | C3 | C2 | H2 | 120.6° | 120.1° |
| O1 | C3 | C2 | H3 | 120.6° | 119.9° |
| O1 | C3 | C2 | N | 26.8° | 31.3° |
| O1 | C3 | C2 | O | 153.1° | 148.5° |
| O1 | C3 | H2 | H3 | 118.1° | 119.9° |
| C4 | C8 | N1 | C7 | 1.1° | 0.1° |
| C4 | C8 | N1 | N | 178.0° | 179.9° |
| C4 | C8 | N | C2 | 14.7° | 16.0° |
| C4 | C8 | N | C1 | 167.8° | 163.9° |
| C8 | C4 | C5 | H17 | 179.1° | 179.9° |
| C9 | C7 | N1 | C8 | 179.1° | 180.0° |
| C7 | C9 | N3 | C11 | 179.7° | 179.8° |
| C7 | C9 | N3 | C15 | 0.4° | 0.0° |
| C7 | C9 | C10 | H4 | 0.4° | 0.0° |
| C9 | C7 | C6 | H18 | 0.4° | 0.1° |
| N1 | C7 | C9 | N3 | 18.9° | 172.4° |
| C7 | N1 | C8 | N | 179.1° | 179.9° |
| N1 | C7 | C6 | H18 | 179.4° | 180.0° |
| N2 | C11 | N3 | C9 | 0.4° | 0.4° |
| N2 | C11 | N3 | C12 | 179.2° | 179.6° |
| N2 | C11 | N3 | C15 | 179.6° | 179.7° |
| N2 | C11 | C12 | C13 | 179.5° | 179.5° |
| C11 | N2 | C10 | H4 | 179.6° | 180.0° |
| N2 | C11 | C12 | H11 | 0.5° | 0.5° |
| C9 | N3 | C11 | C15 | 180.0° | 179.9° |
| C9 | N3 | C11 | C12 | 179.6° | 180.0° |
| C9 | N3 | C15 | C14 | 179.9° | 179.9° |
| N3 | C9 | C10 | H4 | 179.4° | 179.8° |
| C9 | N3 | C15 | H14 | 0.1° | 0.2° |
| C3 | C2 | N | C8 | 1.2° | 1.4° |
| C3 | C2 | N | O | 179.8° | 179.8° |
| C3 | C2 | N | C1 | 178.8° | 178.6° |
| C2 | C3 | H2 | H3 | 118.2° | 120.0° |
| N1 | C8 | N | C2 | 163.4° | 164.0° |
| N1 | C8 | N | C1 | 14.2° | 16.0° |
| C8 | N | C2 | C1 | 177.6° | 180.0° |
| C8 | N | C2 | O | 179.0° | 178.4° |
| C8 | N | C1 | C16 | 78.3° | 80.1° |
| C8 | N | C1 | C | 54.9° | 39.9° |
| C8 | N | C1 | H1 | 168.8° | 159.8° |
| N3 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | N3 | C15 | C14 | 0.0° | 0.3° |
| N3 | C11 | C12 | H11 | 179.5° | 179.9° |
| C11 | N3 | C15 | H14 | 180.0° | 180.0° |
| C12 | C11 | N3 | C15 | 0.4° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 179.7° | 180.0° |
| N3 | C15 | C14 | H14 | 180.0° | 179.7° |
| N3 | C15 | C14 | C13 | 0.2° | 0.3° |
| N3 | C15 | C14 | H13 | 179.8° | 179.8° |
| C2 | N | C1 | C16 | 99.3° | 99.9° |
| C2 | N | C1 | C | 127.5° | 140.1° |
| C2 | N | C1 | H1 | 13.6° | 20.1° |
| N | C2 | C3 | H2 | 147.3° | 88.7° |
| N | C2 | C3 | H3 | 93.9° | 151.3° |
| O | C2 | N | C1 | 1.4° | 1.5° |
| O | C2 | C3 | H2 | 32.5° | 91.4° |
| O | C2 | C3 | H3 | 86.3° | 28.6° |
| N | C1 | C16 | C17 | 4.5° | 23.3° |
| N | C1 | C16 | C | 131.5° | 120.0° |
| N | C1 | C16 | H1 | 113.1° | 120.1° |
| N | C1 | C | H1 | 114.2° | 120.0° |
| N | C1 | C16 | C21 | 177.2° | 155.8° |
| N | C1 | C | H8 | 180.0° | 30.4° |
| N | C1 | C | H9 | 60.0° | 150.5° |
| N | C1 | C | H10 | 60.0° | 89.5° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 179.9° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | H12 | 179.9° | 179.8° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | H5 | 180.0° | 179.7° |
| C18 | C17 | C16 | C1 | 179.5° | 179.7° |
| C18 | C17 | C16 | C21 | 1.1° | 0.6° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C17 | C18 | C19 | H6 | 179.8° | 179.7° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C16 | C1 | C21 | 178.3° | 179.1° |
| C17 | C16 | C1 | C | 136.0° | 96.7° |
| C17 | C16 | C21 | C20 | 1.1° | 0.9° |
| C17 | C16 | C1 | H1 | 108.6° | 143.4° |
| C16 | C17 | C18 | H5 | 179.3° | 179.7° |
| C17 | C16 | C21 | H16 | 178.9° | 180.0° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H7 | 179.8° | 180.0° |
| C19 | C18 | C17 | H15 | 179.3° | 180.0° |
| C14 | C13 | C12 | H11 | 179.7° | 179.9° |
| C13 | C14 | C15 | H14 | 179.8° | 180.0° |
| C16 | C1 | C | H1 | 115.5° | 120.0° |
| C1 | C16 | C21 | C20 | 179.5° | 180.0° |
| C16 | C1 | C | H8 | 49.7° | 150.4° |
| C16 | C1 | C | H9 | 70.3° | 89.4° |
| C16 | C1 | C | H10 | 169.7° | 30.5° |
| C1 | C16 | C17 | H15 | 0.5° | 0.3° |
| C1 | C16 | C21 | H16 | 0.5° | 0.9° |
| C | C1 | C16 | C21 | 45.7° | 84.2° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C16 | C21 | C20 | C19 | 0.6° | 0.5° |
| C16 | C21 | C20 | H16 | 180.0° | 179.1° |
| C21 | C16 | C1 | H1 | 69.7° | 35.7° |
| C16 | C21 | C20 | H7 | 179.4° | 179.4° |
| C21 | C16 | C17 | H15 | 178.8° | 179.4° |
| C19 | C20 | C21 | H7 | 180.0° | 179.9° |
| C20 | C19 | C18 | H5 | 179.8° | 180.0° |
| C19 | C20 | C21 | H16 | 179.3° | 179.6° |
| C21 | C20 | C19 | H6 | 179.8° | 180.0° |
| H1 | C1 | C | H8 | 65.8° | 89.6° |
| H1 | C1 | C | H9 | 174.2° | 30.5° |
| H1 | C1 | C | H10 | 54.1° | 150.5° |
| H5 | C18 | C19 | H6 | 0.2° | 0.0° |
| H5 | C18 | C17 | H15 | 0.7° | 0.3° |
| H6 | C19 | C20 | H7 | 0.2° | 0.0° |
| H7 | C20 | C21 | H16 | 0.7° | 0.3° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C12 | C13 | H12 | 0.3° | 0.0° |
| H12 | C13 | C14 | H13 | 0.1° | 0.1° |
| H13 | C14 | C15 | H14 | 0.2° | 0.1° |
| H17 | C5 | C6 | H18 | 0.1° | 0.1° |
