WFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | doub | 1.30Å | 1.31Å | |
| N1 | C1 | sing | 1.38Å | 1.31Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | N6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| N6 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.46Å | |
| C11 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C15 | N5 | doub | 1.30Å | 1.31Å | |
| C15 | N4 | sing | 1.38Å | 1.31Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N1 | 119.2° | 120.0° |
| N2 | C1 | C2 | 120.4° | 120.1° |
| C1 | N2 | H4 | 112.0° | 119.9° |
| N1 | C1 | C2 | 120.3° | 120.0° |
| C1 | N1 | H1 | 120.0° | 119.9° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C21 | 120.4° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.0° |
| C21 | C2 | C3 | 118.3° | 119.9° |
| C2 | C21 | C20 | 120.9° | 120.0° |
| C2 | C21 | H20 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H5 | 119.7° | 119.9° |
| C21 | C20 | C5 | 121.6° | 120.0° |
| C21 | C20 | H19 | 119.2° | 119.9° |
| C20 | C21 | H20 | 119.6° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C3 | C4 | H6 | 119.3° | 120.0° |
| C4 | C3 | H5 | 119.7° | 120.1° |
| C20 | C5 | C4 | 117.0° | 120.0° |
| C20 | C5 | C6 | 121.1° | 120.0° |
| C5 | C20 | H19 | 119.2° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C5 | C4 | H6 | 119.3° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | C19 | 122.0° | 119.9° |
| C7 | C6 | C19 | 117.7° | 120.2° |
| C6 | C7 | C8 | 122.9° | 120.5° |
| C6 | C7 | H7 | 118.6° | 119.8° |
| C6 | C19 | C18 | 119.4° | 119.6° |
| C6 | C19 | H18 | 120.3° | 120.2° |
| C7 | C8 | C9 | 118.5° | 120.0° |
| C8 | C7 | H7 | 118.5° | 119.7° |
| C7 | C8 | H8 | 120.7° | 120.0° |
| C19 | C18 | C9 | 121.9° | 120.0° |
| C19 | C18 | N6 | 132.8° | 133.8° |
| C18 | C19 | H18 | 120.3° | 120.2° |
| C8 | C9 | C18 | 119.5° | 119.6° |
| C8 | C9 | N3 | 130.6° | 133.1° |
| C9 | C8 | H8 | 120.8° | 120.0° |
| C9 | C18 | N6 | 105.3° | 106.2° |
| C18 | C9 | N3 | 109.9° | 107.2° |
| C18 | N6 | C10 | 107.5° | 107.1° |
| C18 | N6 | H17 | 126.3° | 126.5° |
| C9 | N3 | C10 | 104.7° | 109.7° |
| N6 | C10 | N3 | 112.5° | 109.8° |
| N6 | C10 | C11 | 121.4° | 125.1° |
| C10 | N6 | H17 | 126.2° | 126.4° |
| N3 | C10 | C11 | 126.0° | 125.1° |
| C10 | C11 | C17 | 121.6° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C17 | C11 | C12 | 118.3° | 119.9° |
| C11 | C17 | C16 | 120.7° | 120.0° |
| C11 | C17 | H16 | 119.7° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H9 | 119.5° | 120.0° |
| C17 | C16 | C14 | 120.7° | 120.0° |
| C17 | C16 | H15 | 119.7° | 120.0° |
| C16 | C17 | H16 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | H9 | 119.5° | 120.0° |
| C12 | C13 | H10 | 119.6° | 120.0° |
| C16 | C14 | C13 | 118.5° | 120.0° |
| C16 | C14 | C15 | 121.8° | 120.0° |
| C14 | C16 | H15 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | H10 | 119.7° | 120.0° |
| C14 | C15 | N5 | 120.8° | 120.0° |
| C14 | C15 | N4 | 119.4° | 120.0° |
| N5 | C15 | N4 | 119.6° | 120.0° |
| C15 | N5 | H13 | 112.0° | 120.0° |
| C15 | N4 | H11 | 120.0° | 120.0° |
| C15 | N4 | H12 | 120.0° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.1° |
| H11 | N4 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N1 | C2 | 174.9° | 179.9° |
| N2 | C1 | C2 | C21 | 145.7° | 0.1° |
| N2 | C1 | C2 | C3 | 32.0° | 180.0° |
| N2 | C1 | N1 | H1 | 174.9° | 0.1° |
| N2 | C1 | N1 | H2 | 5.1° | 180.0° |
| N1 | C1 | C2 | C21 | 29.2° | 180.0° |
| N1 | C1 | C2 | C3 | 153.1° | 0.1° |
| C1 | N1 | H1 | H2 | 180.0° | 179.9° |
| N1 | C1 | N2 | H4 | 174.9° | 180.0° |
| C1 | C2 | C21 | C3 | 177.8° | 179.9° |
| C1 | C2 | C21 | C20 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 179.2° | 179.9° |
| C2 | C1 | N1 | H1 | 0.0° | 180.0° |
| C2 | C1 | N1 | H2 | 180.0° | 0.1° |
| C2 | C1 | N2 | H4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H5 | 0.9° | 0.1° |
| C1 | C2 | C21 | H20 | 0.8° | 0.1° |
| C2 | C21 | C20 | H20 | 180.0° | 179.8° |
| C21 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C21 | C20 | C5 | 0.1° | 0.5° |
| C21 | C2 | C3 | H5 | 178.6° | 180.0° |
| C2 | C21 | C20 | H19 | 179.9° | 180.0° |
| C3 | C2 | C21 | C20 | 1.4° | 0.2° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H6 | 179.9° | 179.7° |
| C3 | C2 | C21 | H20 | 178.6° | 180.0° |
| C21 | C20 | C5 | H19 | 180.0° | 179.5° |
| C21 | C20 | C5 | C4 | 1.6° | 0.5° |
| C21 | C20 | C5 | C6 | 177.2° | 179.4° |
| C3 | C4 | C5 | C20 | 1.6° | 0.2° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 177.2° | 179.7° |
| C20 | C5 | C4 | C6 | 175.6° | 179.9° |
| C20 | C5 | C6 | C7 | 16.5° | 180.0° |
| C20 | C5 | C6 | C19 | 166.7° | 0.2° |
| C20 | C5 | C4 | H6 | 178.4° | 180.0° |
| C5 | C20 | C21 | H20 | 179.9° | 179.7° |
| C4 | C5 | C6 | C7 | 158.9° | 0.0° |
| C4 | C5 | C6 | C19 | 18.0° | 179.7° |
| C5 | C4 | C3 | H5 | 179.9° | 180.0° |
| C4 | C5 | C20 | H19 | 178.4° | 180.0° |
| C5 | C6 | C7 | C19 | 177.0° | 179.8° |
| C5 | C6 | C7 | C8 | 177.8° | 180.0° |
| C5 | C6 | C19 | C18 | 177.5° | 179.7° |
| C6 | C5 | C4 | H6 | 2.8° | 0.1° |
| C5 | C6 | C7 | H7 | 2.2° | 0.0° |
| C5 | C6 | C19 | H18 | 2.5° | 0.0° |
| C6 | C5 | C20 | H19 | 2.8° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C19 | C18 | 0.5° | 0.6° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C6 | C19 | H18 | 179.5° | 179.7° |
| C19 | C6 | C7 | C8 | 0.8° | 0.3° |
| C6 | C19 | C18 | H18 | 180.0° | 179.7° |
| C6 | C19 | C18 | C9 | 0.2° | 0.5° |
| C6 | C19 | C18 | N6 | 179.4° | 179.8° |
| C19 | C6 | C7 | H7 | 179.2° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C18 | 0.4° | 0.1° |
| C7 | C8 | C9 | N3 | 179.6° | 180.0° |
| C19 | C18 | C9 | C8 | 0.7° | 0.2° |
| C19 | C18 | C9 | N6 | 179.4° | 179.8° |
| C19 | C18 | C9 | N3 | 180.0° | 179.7° |
| C19 | C18 | N6 | C10 | 178.6° | 179.7° |
| C19 | C18 | N6 | H17 | 1.4° | 0.2° |
| C8 | C9 | C18 | N3 | 179.4° | 179.9° |
| C8 | C9 | C18 | N6 | 179.9° | 180.0° |
| C8 | C9 | N3 | C10 | 179.2° | 179.9° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C9 | C18 | N6 | C10 | 0.7° | 0.0° |
| C18 | C9 | N3 | C10 | 1.6° | 0.1° |
| C18 | C9 | C8 | H8 | 179.6° | 180.0° |
| C9 | C18 | C19 | H18 | 179.8° | 179.8° |
| C9 | C18 | N6 | H17 | 179.3° | 180.0° |
| N6 | C18 | C9 | N3 | 0.5° | 0.1° |
| C18 | N6 | C10 | H17 | 180.0° | 179.9° |
| C18 | N6 | C10 | N3 | 1.8° | 0.0° |
| C18 | N6 | C10 | C11 | 177.6° | 180.0° |
| N6 | C18 | C19 | H18 | 0.6° | 0.1° |
| C9 | N3 | C10 | N6 | 2.1° | 0.0° |
| C9 | N3 | C10 | C11 | 177.6° | 180.0° |
| N3 | C9 | C8 | H8 | 0.4° | 0.1° |
| N6 | C10 | N3 | C11 | 175.6° | 180.0° |
| N6 | C10 | C11 | C17 | 152.0° | 180.0° |
| N6 | C10 | C11 | C12 | 22.2° | 0.3° |
| N3 | C10 | C11 | C17 | 23.2° | 0.0° |
| N3 | C10 | C11 | C12 | 162.6° | 179.7° |
| N3 | C10 | N6 | H17 | 178.2° | 179.9° |
| C10 | C11 | C17 | C12 | 174.3° | 179.7° |
| C10 | C11 | C17 | C16 | 177.4° | 180.0° |
| C10 | C11 | C12 | C13 | 177.8° | 180.0° |
| C10 | C11 | C12 | H9 | 2.2° | 0.4° |
| C10 | C11 | C17 | H16 | 2.6° | 0.2° |
| C11 | C10 | N6 | H17 | 2.4° | 0.1° |
| C11 | C17 | C16 | H16 | 180.0° | 179.8° |
| C17 | C11 | C12 | C13 | 3.4° | 0.3° |
| C11 | C17 | C16 | C14 | 1.6° | 0.0° |
| C17 | C11 | C12 | H9 | 176.6° | 179.9° |
| C11 | C17 | C16 | H15 | 178.4° | 180.0° |
| C12 | C11 | C17 | C16 | 3.1° | 0.2° |
| C11 | C12 | C13 | H9 | 180.0° | 179.6° |
| C11 | C12 | C13 | C14 | 2.1° | 0.0° |
| C11 | C12 | C13 | H10 | 177.8° | 180.0° |
| C12 | C11 | C17 | H16 | 176.9° | 179.9° |
| C17 | C16 | C14 | H15 | 180.0° | 180.0° |
| C17 | C16 | C14 | C13 | 0.2° | 0.3° |
| C17 | C16 | C14 | C15 | 179.7° | 180.0° |
| C12 | C13 | C14 | C16 | 0.5° | 0.2° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.4° | 180.0° |
| C16 | C14 | C13 | C15 | 179.9° | 179.7° |
| C16 | C14 | C15 | N5 | 21.9° | 179.7° |
| C16 | C14 | C15 | N4 | 163.2° | 0.3° |
| C16 | C14 | C13 | H10 | 179.5° | 179.7° |
| C14 | C16 | C17 | H16 | 178.5° | 179.8° |
| C13 | C14 | C15 | N5 | 158.0° | 0.0° |
| C13 | C14 | C15 | N4 | 16.9° | 180.0° |
| C14 | C13 | C12 | H9 | 177.8° | 179.7° |
| C13 | C14 | C16 | H15 | 179.8° | 179.7° |
| C14 | C15 | N5 | N4 | 174.8° | 180.0° |
| C15 | C14 | C13 | H10 | 0.6° | 0.0° |
| C15 | C14 | C16 | H15 | 0.3° | 0.0° |
| C14 | C15 | N4 | H11 | 174.8° | 0.0° |
| C14 | C15 | N4 | H12 | 5.1° | 180.0° |
| C14 | C15 | N5 | H13 | 174.8° | 180.0° |
| N5 | C15 | N4 | H11 | 0.0° | 180.0° |
| N5 | C15 | N4 | H12 | 180.0° | 0.0° |
| C15 | N4 | H11 | H12 | 179.9° | 180.0° |
| N4 | C15 | N5 | H13 | 0.0° | 0.0° |
| H6 | C4 | C3 | H5 | 0.1° | 0.3° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| H9 | C12 | C13 | H10 | 2.2° | 0.4° |
| H15 | C16 | C17 | H16 | 1.6° | 0.2° |
| H19 | C20 | C21 | H20 | 0.1° | 0.2° |
