WEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | N13 | sing | 1.28Å | 1.34Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.33Å | Aromatic |
| N13 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | C5 | sing | 1.51Å | 1.48Å | |
| C11 | C10 | doub | 1.35Å | 1.43Å | Aromatic |
| O9 | C16 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.48Å | 1.46Å | |
| C15 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| C16 | N41 | sing | 1.35Å | 1.39Å | |
| C10 | C1 | sing | 1.51Å | 1.48Å | |
| N41 | C40 | sing | 1.40Å | 1.41Å | |
| C40 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C40 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C38 | C37 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N19 | doub | 1.32Å | 1.36Å | Aromatic |
| C37 | C35 | sing | 1.46Å | 1.42Å | Aromatic |
| C37 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C35 | C34 | doub | 1.36Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | N21 | sing | 1.38Å | 1.37Å | Aromatic |
| C34 | N21 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C33 | sing | 1.48Å | 1.47Å | |
| C33 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | C31 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N12 | H4 | sing | 0.97Å | 1.00Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.08Å | 1.08Å | |
| C35 | H14 | sing | 1.08Å | 1.08Å | |
| C38 | H15 | sing | 1.08Å | 1.08Å | |
| N21 | H16 | sing | 0.97Å | 1.00Å | |
| N41 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | N12 | C11 | 103.5° | 110.2° |
| N12 | N13 | C15 | 115.0° | 110.1° |
| N13 | N12 | H4 | 128.3° | 124.8° |
| N12 | C11 | C5 | 119.9° | 126.4° |
| N12 | C11 | C10 | 112.2° | 107.3° |
| C11 | N12 | H4 | 128.3° | 125.0° |
| N13 | C15 | C16 | 121.8° | 126.5° |
| N13 | C15 | C10 | 104.6° | 107.0° |
| C5 | C11 | C10 | 127.9° | 126.3° |
| C11 | C5 | H1 | 109.5° | 109.5° |
| C11 | C5 | H2 | 109.5° | 109.5° |
| C11 | C5 | H3 | 109.5° | 109.4° |
| C11 | C10 | C15 | 104.7° | 105.5° |
| C11 | C10 | C1 | 126.1° | 127.3° |
| O9 | C16 | C15 | 120.4° | 120.0° |
| O9 | C16 | N41 | 124.7° | 120.1° |
| C16 | C15 | C10 | 133.6° | 126.5° |
| C15 | C16 | N41 | 114.9° | 120.0° |
| C15 | C10 | C1 | 129.3° | 127.2° |
| C16 | N41 | C40 | 126.8° | 120.0° |
| C16 | N41 | H17 | 116.6° | 120.0° |
| C10 | C1 | H6 | 109.5° | 109.5° |
| C10 | C1 | H7 | 109.5° | 109.5° |
| C10 | C1 | H8 | 109.4° | 109.5° |
| N41 | C40 | C38 | 116.9° | 120.4° |
| N41 | C40 | C17 | 125.5° | 120.3° |
| C40 | N41 | H17 | 116.6° | 120.0° |
| C38 | C40 | C17 | 117.6° | 119.3° |
| C40 | C38 | C37 | 118.6° | 118.0° |
| C40 | C38 | H15 | 120.7° | 121.0° |
| C40 | C17 | N19 | 126.1° | 121.5° |
| C40 | C17 | H5 | 116.9° | 119.3° |
| C38 | C37 | C35 | 136.0° | 134.0° |
| C38 | C37 | C20 | 117.3° | 119.5° |
| C37 | C38 | H15 | 120.7° | 121.0° |
| C17 | N19 | C20 | 113.3° | 121.8° |
| N19 | C17 | H5 | 117.0° | 119.2° |
| C35 | C37 | C20 | 106.7° | 106.5° |
| C37 | C35 | C34 | 108.7° | 106.8° |
| C37 | C35 | H14 | 125.6° | 126.6° |
| C37 | C20 | N19 | 127.0° | 120.0° |
| C37 | C20 | N21 | 107.9° | 107.2° |
| C35 | C34 | N21 | 106.0° | 109.6° |
| C35 | C34 | C33 | 130.4° | 125.2° |
| C34 | C35 | H14 | 125.7° | 126.6° |
| N19 | C20 | N21 | 125.0° | 132.8° |
| C20 | N21 | C34 | 110.6° | 109.9° |
| C20 | N21 | H16 | 124.7° | 125.1° |
| N21 | C34 | C33 | 123.6° | 125.2° |
| C34 | N21 | H16 | 124.7° | 125.1° |
| C34 | C33 | C23 | 120.4° | 120.1° |
| C34 | C33 | C31 | 121.5° | 120.2° |
| C23 | C33 | C31 | 118.0° | 119.7° |
| C33 | C23 | C25 | 121.0° | 119.8° |
| C33 | C23 | H9 | 119.5° | 120.1° |
| C33 | C31 | C29 | 120.9° | 119.9° |
| C33 | C31 | H13 | 119.6° | 120.0° |
| C23 | C25 | C27 | 120.1° | 120.2° |
| C25 | C23 | H9 | 119.5° | 120.1° |
| C23 | C25 | H10 | 119.9° | 119.9° |
| C31 | C29 | C27 | 120.2° | 120.1° |
| C31 | C29 | H12 | 119.9° | 119.9° |
| C29 | C31 | H13 | 119.5° | 120.1° |
| C25 | C27 | C29 | 119.7° | 120.3° |
| C27 | C25 | H10 | 119.9° | 119.9° |
| C25 | C27 | H11 | 120.2° | 119.9° |
| C29 | C27 | H11 | 120.1° | 119.9° |
| C27 | C29 | H12 | 119.9° | 119.9° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N12 | C11 | H4 | 180.0° | 180.0° |
| N13 | N12 | C11 | C5 | 180.0° | 180.0° |
| N13 | N12 | C11 | C10 | 0.0° | 0.2° |
| N12 | N13 | C15 | C16 | 180.0° | 179.8° |
| N12 | N13 | C15 | C10 | 0.0° | 0.1° |
| C11 | N12 | N13 | C15 | 0.1° | 0.0° |
| N12 | C11 | C5 | C10 | 179.9° | 179.8° |
| N12 | C11 | C10 | C15 | 0.0° | 0.2° |
| N12 | C11 | C10 | C1 | 180.0° | 180.0° |
| N12 | C11 | C5 | H1 | 90.0° | 90.0° |
| N12 | C11 | C5 | H2 | 150.0° | 150.1° |
| N12 | C11 | C5 | H3 | 30.0° | 30.1° |
| N13 | C15 | C10 | C11 | 0.0° | 0.2° |
| N13 | C15 | C16 | O9 | 42.3° | 180.0° |
| N13 | C15 | C16 | C10 | 179.9° | 179.9° |
| N13 | C15 | C16 | N41 | 137.8° | 0.1° |
| N13 | C15 | C10 | C1 | 180.0° | 180.0° |
| C15 | N13 | N12 | H4 | 179.9° | 180.0° |
| C5 | C11 | C10 | C15 | 180.0° | 180.0° |
| C5 | C11 | C10 | C1 | 0.0° | 0.2° |
| C11 | C5 | H1 | H2 | 120.0° | 120.0° |
| C11 | C5 | H1 | H3 | 120.0° | 120.0° |
| C11 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C11 | N12 | H4 | 0.0° | 0.0° |
| C11 | C10 | C15 | C16 | 179.9° | 179.7° |
| C11 | C10 | C15 | C1 | 180.0° | 179.8° |
| C10 | C11 | C5 | H1 | 89.9° | 89.8° |
| C10 | C11 | C5 | H2 | 30.0° | 30.2° |
| C10 | C11 | C5 | H3 | 150.0° | 150.2° |
| C10 | C11 | N12 | H4 | 180.0° | 179.8° |
| C11 | C10 | C1 | H6 | 90.0° | 89.7° |
| C11 | C10 | C1 | H7 | 150.0° | 30.3° |
| C11 | C10 | C1 | H8 | 30.0° | 150.3° |
| O9 | C16 | C15 | N41 | 179.9° | 179.9° |
| O9 | C16 | C15 | C10 | 137.6° | 0.1° |
| O9 | C16 | N41 | C40 | 0.0° | 4.7° |
| O9 | C16 | N41 | H17 | 180.0° | 175.4° |
| C16 | C15 | C10 | C1 | 0.1° | 0.0° |
| C15 | C16 | N41 | C40 | 179.9° | 175.4° |
| C15 | C16 | N41 | H17 | 0.1° | 4.6° |
| C10 | C15 | C16 | N41 | 42.3° | 180.0° |
| C15 | C10 | C1 | H6 | 90.0° | 90.0° |
| C15 | C10 | C1 | H7 | 30.0° | 150.0° |
| C15 | C10 | C1 | H8 | 150.0° | 30.0° |
| C16 | N41 | C40 | H17 | 180.0° | 179.9° |
| C16 | N41 | C40 | C38 | 34.5° | 35.0° |
| C16 | N41 | C40 | C17 | 145.2° | 145.0° |
| C10 | C1 | H6 | H7 | 120.0° | 120.0° |
| C10 | C1 | H6 | H8 | 120.0° | 120.1° |
| C10 | C1 | H7 | H8 | 120.0° | 120.1° |
| N41 | C40 | C38 | C17 | 179.7° | 180.0° |
| N41 | C40 | C38 | C37 | 179.9° | 179.4° |
| N41 | C40 | C17 | N19 | 179.9° | 180.0° |
| N41 | C40 | C17 | H5 | 0.1° | 0.3° |
| N41 | C40 | C38 | H15 | 0.1° | 0.6° |
| C40 | C38 | C37 | H15 | 180.0° | 180.0° |
| C38 | C40 | C17 | N19 | 0.2° | 0.0° |
| C40 | C38 | C37 | C35 | 180.0° | 180.0° |
| C40 | C38 | C37 | C20 | 0.1° | 0.8° |
| C38 | C40 | C17 | H5 | 179.9° | 179.8° |
| C38 | C40 | N41 | H17 | 145.5° | 145.1° |
| C17 | C40 | C38 | C37 | 0.2° | 0.5° |
| C40 | C17 | N19 | H5 | 180.0° | 179.8° |
| C40 | C17 | N19 | C20 | 0.1° | 0.3° |
| C17 | C40 | C38 | H15 | 179.8° | 179.4° |
| C17 | C40 | N41 | H17 | 34.8° | 34.9° |
| C38 | C37 | C35 | C20 | 180.0° | 179.3° |
| C38 | C37 | C35 | C34 | 180.0° | 179.3° |
| C38 | C37 | C20 | N19 | 0.0° | 0.6° |
| C38 | C37 | C20 | N21 | 180.0° | 179.4° |
| C38 | C37 | C35 | H14 | 0.0° | 0.8° |
| C17 | N19 | C20 | C37 | 0.0° | 0.0° |
| C17 | N19 | C20 | N21 | 180.0° | 180.0° |
| C37 | C35 | C34 | H14 | 180.0° | 179.9° |
| C35 | C37 | C20 | N19 | 180.0° | 179.9° |
| C35 | C37 | C20 | N21 | 0.0° | 0.0° |
| C37 | C35 | C34 | N21 | 0.0° | 0.0° |
| C37 | C35 | C34 | C33 | 180.0° | 180.0° |
| C35 | C37 | C38 | H15 | 0.1° | 0.0° |
| C20 | C37 | C35 | C34 | 0.0° | 0.0° |
| C37 | C20 | N19 | N21 | 180.0° | 180.0° |
| C37 | C20 | N21 | C34 | 0.0° | 0.0° |
| C20 | C37 | C35 | H14 | 180.0° | 180.0° |
| C20 | C37 | C38 | H15 | 179.9° | 179.2° |
| C37 | C20 | N21 | H16 | 180.0° | 180.0° |
| C35 | C34 | N21 | C20 | 0.0° | 0.0° |
| C35 | C34 | N21 | C33 | 180.0° | 180.0° |
| C35 | C34 | C33 | C23 | 10.9° | 180.0° |
| C35 | C34 | C33 | C31 | 169.0° | 0.4° |
| C35 | C34 | N21 | H16 | 180.0° | 179.9° |
| N19 | C20 | N21 | C34 | 180.0° | 180.0° |
| C20 | N19 | C17 | H5 | 179.9° | 180.0° |
| N19 | C20 | N21 | H16 | 0.0° | 0.0° |
| C20 | N21 | C34 | H16 | 180.0° | 179.9° |
| C20 | N21 | C34 | C33 | 180.0° | 180.0° |
| N21 | C34 | C33 | C23 | 169.1° | 0.0° |
| N21 | C34 | C33 | C31 | 11.0° | 179.5° |
| N21 | C34 | C35 | H14 | 180.0° | 180.0° |
| C34 | C33 | C23 | C31 | 179.9° | 179.5° |
| C34 | C33 | C23 | C25 | 179.9° | 180.0° |
| C34 | C33 | C31 | C29 | 180.0° | 180.0° |
| C34 | C33 | C23 | H9 | 0.1° | 0.2° |
| C34 | C33 | C31 | H13 | 0.0° | 0.2° |
| C33 | C34 | C35 | H14 | 0.0° | 0.1° |
| C33 | C34 | N21 | H16 | 0.0° | 0.0° |
| C33 | C23 | C25 | H9 | 180.0° | 179.7° |
| C23 | C33 | C31 | C29 | 0.1° | 0.5° |
| C33 | C23 | C25 | C27 | 0.0° | 0.3° |
| C33 | C23 | C25 | H10 | 180.0° | 179.8° |
| C23 | C33 | C31 | H13 | 179.9° | 179.7° |
| C31 | C33 | C23 | C25 | 0.0° | 0.5° |
| C33 | C31 | C29 | H13 | 180.0° | 179.8° |
| C33 | C31 | C29 | C27 | 0.1° | 0.2° |
| C31 | C33 | C23 | H9 | 180.0° | 179.8° |
| C33 | C31 | C29 | H12 | 179.9° | 179.7° |
| C23 | C25 | C27 | H10 | 180.0° | 179.9° |
| C23 | C25 | C27 | C29 | 0.0° | 0.0° |
| C23 | C25 | C27 | H11 | 180.0° | 179.9° |
| C31 | C29 | C27 | C25 | 0.1° | 0.0° |
| C31 | C29 | C27 | H12 | 180.0° | 180.0° |
| C31 | C29 | C27 | H11 | 179.9° | 179.9° |
| C25 | C27 | C29 | H11 | 180.0° | 179.9° |
| C27 | C25 | C23 | H9 | 180.0° | 180.0° |
| C25 | C27 | C29 | H12 | 179.9° | 180.0° |
| C29 | C27 | C25 | H10 | 180.0° | 179.9° |
| C27 | C29 | C31 | H13 | 179.9° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H6 | C1 | H7 | H8 | 120.0° | 119.9° |
| H9 | C23 | C25 | H10 | 0.0° | 0.1° |
| H10 | C25 | C27 | H11 | 0.0° | 0.0° |
| H11 | C27 | C29 | H12 | 0.1° | 0.1° |
| H12 | C29 | C31 | H13 | 0.1° | 0.1° |
