W4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | N11 | sing | 1.46Å | 1.44Å | |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| N11 | C2 | sing | 1.35Å | 1.37Å | |
| N11 | C10 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| C10 | N9 | doub | 1.30Å | 1.29Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.39Å | |
| C8 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C19 | sing | 1.48Å | 1.43Å | |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C19 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | N22 | sing | 1.35Å | 1.36Å | Aromatic |
| C20 | N21 | doub | 1.31Å | 1.34Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | H32 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H25 | sing | 1.08Å | 1.08Å | |
| C14 | H30 | sing | 1.08Å | 1.08Å | |
| C18 | H34 | sing | 1.08Å | 1.08Å | |
| C7 | H26 | sing | 1.08Å | 1.08Å | |
| C4 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.08Å | 1.08Å | |
| C10 | H27 | sing | 1.08Å | 1.08Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| N22 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C17 | C16 | H32 | 120.1° | 120.0° |
| C16 | C17 | H33 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | H32 | 120.0° | 120.0° |
| C16 | C15 | H31 | 120.0° | 120.0° |
| C17 | C18 | C13 | 120.0° | 120.0° |
| C18 | C17 | H33 | 119.9° | 120.0° |
| C17 | C18 | H34 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H31 | 120.0° | 119.9° |
| C15 | C14 | H30 | 120.0° | 120.1° |
| C18 | C13 | C14 | 119.8° | 120.0° |
| C18 | C13 | C12 | 119.6° | 120.0° |
| C13 | C18 | H34 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C13 | C14 | H30 | 120.0° | 120.0° |
| C13 | C12 | N11 | 111.6° | 109.5° |
| C13 | C12 | H29 | 108.9° | 109.5° |
| C13 | C12 | H28 | 108.9° | 109.4° |
| C12 | N11 | C2 | 119.4° | 119.7° |
| C12 | N11 | C10 | 119.3° | 119.7° |
| N11 | C12 | H29 | 108.9° | 109.5° |
| N11 | C12 | H28 | 108.9° | 109.5° |
| O1 | C2 | N11 | 126.1° | 121.3° |
| O1 | C2 | C3 | 119.1° | 121.3° |
| C2 | N11 | C10 | 121.3° | 120.6° |
| N11 | C2 | C3 | 114.9° | 117.4° |
| N11 | C10 | N9 | 125.8° | 123.3° |
| N11 | C10 | H27 | 117.1° | 118.4° |
| C2 | C3 | C4 | 119.9° | 121.9° |
| C2 | C3 | C8 | 119.3° | 118.1° |
| C10 | N9 | C8 | 116.4° | 121.7° |
| N9 | C10 | H27 | 117.1° | 118.3° |
| C4 | C3 | C8 | 120.8° | 120.0° |
| C3 | C4 | C5 | 119.7° | 119.4° |
| C3 | C4 | H24 | 120.2° | 120.4° |
| C3 | C8 | N9 | 122.4° | 118.9° |
| C3 | C8 | C7 | 119.1° | 119.5° |
| C4 | C5 | C19 | 120.5° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.3° |
| C5 | C4 | H24 | 120.2° | 120.3° |
| N9 | C8 | C7 | 118.5° | 121.5° |
| C8 | C7 | C6 | 120.4° | 120.0° |
| C8 | C7 | H26 | 119.8° | 120.0° |
| C19 | C5 | C6 | 119.6° | 119.8° |
| C5 | C19 | C23 | 124.8° | 126.2° |
| C5 | C19 | C20 | 131.4° | 126.2° |
| C5 | C6 | C7 | 120.1° | 120.8° |
| C5 | C6 | H25 | 119.9° | 119.6° |
| C23 | C19 | C20 | 103.8° | 107.6° |
| C19 | C23 | N22 | 106.1° | 107.6° |
| C19 | C23 | H37 | 126.9° | 126.2° |
| C19 | C20 | N21 | 113.0° | 108.1° |
| C19 | C20 | H35 | 123.5° | 126.0° |
| C23 | N22 | N21 | 114.1° | 108.2° |
| N22 | C23 | H37 | 127.0° | 126.2° |
| C23 | N22 | H36 | 123.0° | 125.9° |
| C20 | N21 | N22 | 103.0° | 108.5° |
| N21 | C20 | H35 | 123.5° | 125.9° |
| N21 | N22 | H36 | 122.9° | 125.9° |
| C7 | C6 | H25 | 119.9° | 119.6° |
| C6 | C7 | H26 | 119.8° | 120.0° |
| H29 | C12 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H32 | 180.0° | 179.6° |
| C16 | C17 | C18 | H33 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.0° | 0.1° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C17 | C16 | C15 | H31 | 179.9° | 180.0° |
| C16 | C17 | C18 | H34 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C14 | H31 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | H33 | 179.9° | 180.0° |
| C16 | C15 | C14 | H30 | 180.0° | 180.0° |
| C17 | C18 | C13 | H34 | 180.0° | 179.9° |
| C17 | C18 | C13 | C14 | 0.0° | 0.0° |
| C17 | C18 | C13 | C12 | 179.9° | 180.0° |
| C18 | C17 | C16 | H32 | 179.9° | 179.7° |
| C15 | C14 | C13 | C18 | 0.0° | 0.0° |
| C15 | C14 | C13 | H30 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | C15 | C16 | H32 | 179.9° | 179.7° |
| C18 | C13 | C14 | C12 | 179.9° | 180.0° |
| C18 | C13 | C12 | N11 | 172.4° | 90.0° |
| C13 | C18 | C17 | H33 | 179.9° | 180.0° |
| C18 | C13 | C14 | H30 | 180.0° | 180.0° |
| C18 | C13 | C12 | H29 | 52.1° | 30.0° |
| C18 | C13 | C12 | H28 | 67.2° | 150.0° |
| C14 | C13 | C12 | N11 | 7.6° | 90.0° |
| C13 | C14 | C15 | H31 | 180.0° | 180.0° |
| C14 | C13 | C18 | H34 | 180.0° | 179.9° |
| C14 | C13 | C12 | H29 | 128.0° | 150.0° |
| C14 | C13 | C12 | H28 | 112.7° | 30.0° |
| C13 | C12 | N11 | H29 | 120.3° | 120.0° |
| C13 | C12 | N11 | H28 | 120.3° | 120.0° |
| C13 | C12 | N11 | C2 | 90.7° | 90.0° |
| C13 | C12 | N11 | C10 | 89.4° | 90.5° |
| C12 | C13 | C14 | H30 | 0.1° | 0.0° |
| C12 | C13 | C18 | H34 | 0.1° | 0.0° |
| C13 | C12 | H29 | H28 | 119.0° | 119.9° |
| C12 | N11 | C2 | O1 | 0.0° | 0.2° |
| C12 | N11 | C2 | C10 | 179.9° | 179.5° |
| C12 | N11 | C2 | C3 | 180.0° | 180.0° |
| C12 | N11 | C10 | N9 | 179.9° | 179.8° |
| C12 | N11 | C10 | H27 | 0.1° | 0.3° |
| N11 | C12 | H29 | H28 | 119.0° | 120.0° |
| O1 | C2 | N11 | C3 | 180.0° | 179.8° |
| O1 | C2 | N11 | C10 | 179.9° | 179.7° |
| O1 | C2 | C3 | C4 | 0.0° | 0.1° |
| O1 | C2 | C3 | C8 | 180.0° | 179.7° |
| C2 | N11 | C10 | N9 | 0.2° | 0.3° |
| N11 | C2 | C3 | C4 | 180.0° | 179.7° |
| N11 | C2 | C3 | C8 | 0.0° | 0.5° |
| C2 | N11 | C10 | H27 | 179.8° | 179.8° |
| C2 | N11 | C12 | H29 | 29.6° | 30.0° |
| C2 | N11 | C12 | H28 | 149.0° | 150.0° |
| C10 | N11 | C2 | C3 | 0.1° | 0.5° |
| N11 | C10 | N9 | H27 | 180.0° | 179.9° |
| N11 | C10 | N9 | C8 | 0.1° | 0.1° |
| C10 | N11 | C12 | H29 | 150.3° | 149.5° |
| C10 | N11 | C12 | H28 | 30.9° | 29.4° |
| C2 | C3 | C4 | C8 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C8 | N9 | 0.0° | 0.3° |
| C2 | C3 | C8 | C7 | 180.0° | 180.0° |
| C2 | C3 | C4 | H24 | 0.0° | 0.1° |
| C10 | N9 | C8 | C3 | 0.0° | 0.1° |
| C10 | N9 | C8 | C7 | 179.9° | 179.8° |
| C3 | C4 | C5 | H24 | 180.0° | 180.0° |
| C4 | C3 | C8 | N9 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.0° | 0.2° |
| C3 | C4 | C5 | C19 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C8 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C8 | N9 | C7 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C3 | C8 | C7 | H26 | 180.0° | 179.9° |
| C8 | C3 | C4 | H24 | 180.0° | 179.7° |
| C4 | C5 | C19 | C6 | 180.0° | 180.0° |
| C4 | C5 | C19 | C23 | 22.9° | 180.0° |
| C4 | C5 | C19 | C20 | 157.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C4 | C5 | C6 | H25 | 179.9° | 180.0° |
| N9 | C8 | C7 | C6 | 180.0° | 179.7° |
| N9 | C8 | C7 | H26 | 0.0° | 0.2° |
| C8 | N9 | C10 | H27 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.3° |
| C8 | C7 | C6 | H26 | 180.0° | 179.9° |
| C8 | C7 | C6 | H25 | 180.0° | 180.0° |
| C5 | C19 | C23 | C20 | 179.9° | 180.0° |
| C5 | C19 | C23 | N22 | 179.9° | 179.8° |
| C5 | C19 | C20 | N21 | 179.9° | 180.0° |
| C19 | C5 | C6 | C7 | 179.9° | 179.7° |
| C19 | C5 | C6 | H25 | 0.1° | 0.0° |
| C19 | C5 | C4 | H24 | 0.1° | 0.0° |
| C5 | C19 | C20 | H35 | 0.2° | 0.2° |
| C5 | C19 | C23 | H37 | 0.1° | 0.1° |
| C6 | C5 | C19 | C23 | 157.1° | 0.0° |
| C6 | C5 | C19 | C20 | 22.8° | 180.0° |
| C5 | C6 | C7 | H25 | 180.0° | 179.7° |
| C5 | C6 | C7 | H26 | 180.0° | 179.8° |
| C6 | C5 | C4 | H24 | 180.0° | 180.0° |
| C19 | C23 | N22 | H37 | 180.0° | 179.6° |
| C23 | C19 | C20 | N21 | 0.0° | 0.0° |
| C19 | C23 | N22 | N21 | 0.1° | 0.4° |
| C23 | C19 | C20 | H35 | 180.0° | 179.7° |
| C19 | C23 | N22 | H36 | 179.9° | 180.0° |
| C20 | C19 | C23 | N22 | 0.0° | 0.3° |
| C19 | C20 | N21 | H35 | 180.0° | 179.8° |
| C19 | C20 | N21 | N22 | 0.0° | 0.2° |
| C20 | C19 | C23 | H37 | 179.9° | 179.9° |
| C23 | N22 | N21 | C20 | 0.1° | 0.4° |
| C23 | N22 | N21 | H36 | 180.0° | 179.7° |
| C20 | N21 | N22 | H36 | 179.9° | 180.0° |
| N22 | N21 | C20 | H35 | 179.9° | 180.0° |
| N21 | N22 | C23 | H37 | 179.9° | 180.0° |
| H32 | C16 | C15 | H31 | 0.1° | 0.4° |
| H32 | C16 | C17 | H33 | 0.1° | 0.4° |
| H31 | C15 | C14 | H30 | 0.0° | 0.0° |
| H33 | C17 | C18 | H34 | 0.1° | 0.1° |
| H25 | C6 | C7 | H26 | 0.0° | 0.1° |
| H37 | C23 | N22 | H36 | 0.1° | 0.4° |
