JWY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N32 | C33 | sing | 1.47Å | 1.47Å | |
| N32 | C17 | sing | 1.39Å | 1.36Å | |
| N18 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.42Å | |
| C13 | N14 | sing | 1.38Å | 1.37Å | |
| C11 | C8 | doub | 1.37Å | 1.39Å | |
| C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| N14 | C21 | sing | 1.47Å | 1.48Å | |
| N14 | C15 | sing | 1.35Å | 1.37Å | |
| C30 | C25 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C15 | sing | 1.46Å | 1.47Å | |
| C8 | C2 | sing | 1.48Å | 1.49Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | O20 | doub | 1.22Å | 1.27Å | |
| O31 | C23 | doub | 1.22Å | 1.25Å | |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| CL9 | C3 | sing | 1.73Å | 1.76Å | |
| C25 | N24 | sing | 1.40Å | 1.41Å | |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | N24 | sing | 1.35Å | 1.35Å | |
| C23 | N7 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | N7 | sing | 1.40Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | F10 | sing | 1.35Å | 1.37Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| N32 | H11 | sing | 0.97Å | 1.00Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| N24 | H16 | sing | 0.97Å | 1.00Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | N32 | C17 | 122.8° | 120.0° |
| C33 | N32 | H11 | 106.0° | 120.0° |
| N32 | C33 | H12 | 109.5° | 109.5° |
| N32 | C33 | H13 | 109.5° | 109.4° |
| N32 | C33 | H14 | 109.5° | 109.4° |
| N32 | C17 | N18 | 117.2° | 119.3° |
| N32 | C17 | C16 | 122.5° | 119.4° |
| C17 | N32 | H11 | 106.0° | 120.0° |
| C17 | N18 | C19 | 123.1° | 122.2° |
| N18 | C17 | C16 | 120.3° | 121.3° |
| N18 | C19 | C12 | 118.5° | 120.3° |
| N18 | C19 | H5 | 120.7° | 119.9° |
| C17 | C16 | C13 | 118.9° | 118.9° |
| C17 | C16 | H4 | 120.6° | 120.5° |
| C19 | C12 | C13 | 120.1° | 119.0° |
| C19 | C12 | C11 | 118.0° | 121.0° |
| C12 | C19 | H5 | 120.8° | 119.9° |
| C16 | C13 | C12 | 119.1° | 118.4° |
| C16 | C13 | N14 | 120.4° | 121.1° |
| C13 | C16 | H4 | 120.5° | 120.6° |
| C13 | C12 | C11 | 121.9° | 120.0° |
| C12 | C13 | N14 | 120.5° | 120.6° |
| C12 | C11 | C8 | 118.1° | 119.1° |
| C12 | C11 | H3 | 120.9° | 120.4° |
| C13 | N14 | C21 | 121.4° | 119.7° |
| C13 | N14 | C15 | 120.0° | 120.6° |
| C11 | C8 | C15 | 118.8° | 119.6° |
| C11 | C8 | C2 | 119.7° | 120.2° |
| C8 | C11 | H3 | 121.0° | 120.5° |
| C30 | C29 | C28 | 121.6° | 120.1° |
| C29 | C30 | C25 | 119.8° | 119.9° |
| C30 | C29 | H20 | 119.2° | 119.9° |
| C29 | C30 | H21 | 120.1° | 120.1° |
| C29 | C28 | C27 | 118.2° | 120.2° |
| C29 | C28 | H19 | 120.9° | 119.9° |
| C28 | C29 | H20 | 119.2° | 120.0° |
| C21 | N14 | C15 | 118.6° | 119.7° |
| N14 | C21 | C22 | 118.6° | 109.5° |
| N14 | C21 | H6 | 107.1° | 109.4° |
| N14 | C21 | H7 | 107.1° | 109.4° |
| N14 | C15 | C8 | 120.6° | 120.2° |
| N14 | C15 | O20 | 120.0° | 119.9° |
| C30 | C25 | N24 | 124.5° | 120.1° |
| C30 | C25 | C26 | 119.0° | 119.8° |
| C25 | C30 | H21 | 120.1° | 120.0° |
| C15 | C8 | C2 | 121.5° | 120.2° |
| C8 | C15 | O20 | 119.4° | 119.9° |
| C8 | C2 | C1 | 120.2° | 120.1° |
| C8 | C2 | C3 | 120.4° | 120.0° |
| C22 | C21 | H6 | 107.2° | 109.5° |
| C22 | C21 | H7 | 107.2° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C21 | C22 | H10 | 109.5° | 109.5° |
| C28 | C27 | C26 | 120.9° | 120.1° |
| C28 | C27 | H18 | 119.6° | 120.0° |
| C27 | C28 | H19 | 120.9° | 119.9° |
| O31 | C23 | N24 | 123.7° | 120.0° |
| O31 | C23 | N7 | 121.4° | 120.0° |
| C1 | C2 | C3 | 119.4° | 119.9° |
| C2 | C1 | C5 | 117.6° | 119.8° |
| C2 | C1 | H1 | 121.2° | 120.1° |
| C2 | C3 | CL9 | 121.1° | 120.0° |
| C2 | C3 | C4 | 123.2° | 120.0° |
| C1 | C5 | N7 | 122.7° | 120.0° |
| C1 | C5 | C6 | 121.7° | 120.1° |
| C5 | C1 | H1 | 121.2° | 120.1° |
| CL9 | C3 | C4 | 115.7° | 120.0° |
| N24 | C25 | C26 | 116.4° | 120.1° |
| C25 | N24 | C23 | 128.2° | 120.0° |
| C25 | N24 | H16 | 115.9° | 120.0° |
| C25 | C26 | C27 | 120.4° | 119.9° |
| C25 | C26 | H17 | 119.8° | 120.0° |
| N24 | C23 | N7 | 114.8° | 120.0° |
| C23 | N24 | H16 | 115.9° | 120.0° |
| C23 | N7 | C5 | 127.2° | 120.0° |
| C23 | N7 | H15 | 116.4° | 120.0° |
| C3 | C4 | C6 | 117.9° | 120.2° |
| C3 | C4 | H2 | 121.1° | 119.9° |
| C27 | C26 | H17 | 119.8° | 120.1° |
| C26 | C27 | H18 | 119.5° | 120.0° |
| N7 | C5 | C6 | 115.1° | 120.0° |
| C5 | N7 | H15 | 116.4° | 120.0° |
| C5 | C6 | C4 | 120.2° | 120.2° |
| C5 | C6 | F10 | 119.2° | 120.0° |
| C4 | C6 | F10 | 120.6° | 119.8° |
| C6 | C4 | H2 | 121.0° | 120.0° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.4° | 109.5° |
| H8 | C22 | H10 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.4° |
| H12 | C33 | H13 | 109.5° | 109.5° |
| H12 | C33 | H14 | 109.5° | 109.5° |
| H13 | C33 | H14 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | N32 | C17 | H11 | 121.8° | 180.0° |
| C33 | N32 | C17 | N18 | 167.3° | 179.9° |
| C33 | N32 | C17 | C16 | 14.2° | 0.0° |
| N32 | C33 | H12 | H13 | 120.0° | 119.9° |
| N32 | C33 | H12 | H14 | 120.0° | 120.0° |
| N32 | C33 | H13 | H14 | 120.0° | 120.0° |
| N32 | C17 | N18 | C16 | 178.6° | 179.9° |
| N32 | C17 | N18 | C19 | 179.7° | 180.0° |
| N32 | C17 | C16 | C13 | 179.1° | 180.0° |
| N32 | C17 | C16 | H4 | 0.9° | 0.1° |
| C17 | N32 | C33 | H12 | 180.0° | 60.0° |
| C17 | N32 | C33 | H13 | 60.0° | 179.9° |
| C17 | N32 | C33 | H14 | 60.0° | 60.0° |
| C17 | N18 | C19 | C12 | 0.4° | 0.1° |
| N18 | C17 | C16 | C13 | 0.7° | 0.1° |
| N18 | C17 | C16 | H4 | 179.3° | 180.0° |
| C17 | N18 | C19 | H5 | 179.6° | 180.0° |
| N18 | C17 | N32 | H11 | 70.9° | 0.1° |
| C19 | N18 | C17 | C16 | 1.2° | 0.1° |
| N18 | C19 | C12 | H5 | 180.0° | 179.9° |
| N18 | C19 | C12 | C13 | 0.9° | 0.1° |
| N18 | C19 | C12 | C11 | 179.3° | 179.9° |
| C17 | C16 | C13 | H4 | 180.0° | 179.9° |
| C17 | C16 | C13 | C12 | 0.6° | 0.1° |
| C17 | C16 | C13 | N14 | 179.9° | 180.0° |
| C16 | C17 | N32 | H11 | 107.6° | 180.0° |
| C19 | C12 | C13 | C16 | 1.3° | 0.1° |
| C19 | C12 | C13 | C11 | 178.4° | 180.0° |
| C19 | C12 | C13 | N14 | 179.2° | 180.0° |
| C19 | C12 | C11 | C8 | 179.2° | 180.0° |
| C19 | C12 | C11 | H3 | 0.7° | 0.1° |
| C16 | C13 | C12 | N14 | 179.5° | 179.9° |
| C16 | C13 | C12 | C11 | 179.7° | 179.9° |
| C16 | C13 | N14 | C21 | 3.1° | 0.1° |
| C16 | C13 | N14 | C15 | 179.1° | 179.9° |
| C13 | C12 | C11 | C8 | 2.3° | 0.0° |
| C12 | C13 | N14 | C21 | 177.4° | 180.0° |
| C12 | C13 | N14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | H3 | 177.7° | 179.9° |
| C12 | C13 | C16 | H4 | 179.4° | 180.0° |
| C13 | C12 | C19 | H5 | 179.1° | 180.0° |
| C11 | C12 | C13 | N14 | 0.8° | 0.0° |
| C12 | C11 | C8 | H3 | 180.0° | 179.9° |
| C12 | C11 | C8 | C15 | 2.6° | 0.1° |
| C12 | C11 | C8 | C2 | 179.3° | 179.7° |
| C11 | C12 | C19 | H5 | 0.7° | 0.0° |
| C13 | N14 | C21 | C15 | 177.8° | 180.0° |
| C13 | N14 | C15 | C8 | 0.0° | 0.0° |
| C13 | N14 | C21 | C22 | 80.3° | 90.0° |
| C13 | N14 | C15 | O20 | 179.2° | 179.8° |
| N14 | C13 | C16 | H4 | 0.1° | 0.1° |
| C13 | N14 | C21 | H6 | 41.1° | 150.0° |
| C13 | N14 | C21 | H7 | 158.4° | 30.0° |
| C11 | C8 | C15 | N14 | 1.5° | 0.1° |
| C11 | C8 | C15 | C2 | 178.0° | 179.7° |
| C11 | C8 | C15 | O20 | 179.2° | 179.7° |
| C11 | C8 | C2 | C1 | 105.4° | 75.3° |
| C11 | C8 | C2 | C3 | 74.8° | 104.8° |
| C30 | C29 | C28 | H20 | 180.0° | 179.5° |
| C29 | C30 | C25 | H21 | 180.0° | 179.5° |
| C30 | C29 | C28 | C27 | 1.0° | 0.2° |
| C29 | C30 | C25 | N24 | 178.8° | 179.7° |
| C29 | C30 | C25 | C26 | 1.3° | 0.5° |
| C30 | C29 | C28 | H19 | 179.0° | 179.7° |
| C28 | C29 | C30 | C25 | 1.3° | 0.5° |
| C29 | C28 | C27 | H19 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 0.7° | 0.1° |
| C29 | C28 | C27 | H18 | 179.3° | 180.0° |
| C28 | C29 | C30 | H21 | 178.6° | 180.0° |
| C21 | N14 | C15 | C8 | 177.9° | 180.0° |
| N14 | C21 | C22 | H6 | 121.3° | 120.0° |
| N14 | C21 | C22 | H7 | 121.3° | 119.9° |
| C21 | N14 | C15 | O20 | 2.9° | 0.2° |
| N14 | C21 | H6 | H7 | 115.9° | 119.9° |
| N14 | C21 | C22 | H8 | 180.0° | 60.0° |
| N14 | C21 | C22 | H9 | 60.0° | 60.1° |
| N14 | C21 | C22 | H10 | 60.0° | 180.0° |
| N14 | C15 | C8 | O20 | 179.2° | 179.8° |
| N14 | C15 | C8 | C2 | 179.6° | 179.8° |
| C15 | N14 | C21 | C22 | 101.9° | 90.0° |
| C15 | N14 | C21 | H6 | 136.8° | 30.0° |
| C15 | N14 | C21 | H7 | 19.4° | 150.0° |
| C30 | C25 | N24 | C26 | 177.6° | 179.8° |
| C30 | C25 | N24 | C23 | 19.4° | 146.8° |
| C30 | C25 | C26 | C27 | 1.0° | 0.2° |
| C30 | C25 | N24 | H16 | 160.6° | 33.3° |
| C30 | C25 | C26 | H17 | 179.0° | 179.8° |
| C25 | C30 | C29 | H20 | 178.7° | 180.0° |
| C15 | C8 | C2 | C1 | 72.6° | 105.0° |
| C15 | C8 | C2 | C3 | 107.2° | 74.9° |
| C15 | C8 | C11 | H3 | 177.4° | 179.9° |
| C2 | C8 | C15 | O20 | 1.2° | 0.1° |
| C8 | C2 | C1 | C3 | 179.7° | 179.9° |
| C8 | C2 | C1 | C5 | 178.5° | 179.9° |
| C8 | C2 | C3 | CL9 | 1.6° | 0.1° |
| C8 | C2 | C3 | C4 | 179.1° | 179.9° |
| C8 | C2 | C1 | H1 | 1.5° | 0.3° |
| C2 | C8 | C11 | H3 | 0.7° | 0.4° |
| C22 | C21 | H6 | H7 | 115.9° | 120.1° |
| C21 | C22 | H8 | H9 | 120.0° | 120.1° |
| C21 | C22 | H8 | H10 | 120.0° | 120.0° |
| C21 | C22 | H9 | H10 | 120.0° | 120.0° |
| C28 | C27 | C26 | C25 | 0.7° | 0.1° |
| C28 | C27 | C26 | H18 | 180.0° | 179.9° |
| C28 | C27 | C26 | H17 | 179.3° | 180.0° |
| C27 | C28 | C29 | H20 | 179.0° | 179.8° |
| O31 | C23 | N24 | C25 | 5.0° | 5.4° |
| O31 | C23 | N24 | N7 | 177.9° | 179.9° |
| O31 | C23 | N7 | C5 | 10.1° | 5.5° |
| O31 | C23 | N7 | H15 | 169.9° | 174.6° |
| O31 | C23 | N24 | H16 | 175.0° | 174.7° |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | CL9 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C5 | N7 | 173.9° | 179.8° |
| C2 | C1 | C5 | C6 | 2.4° | 0.0° |
| C3 | C2 | C1 | C5 | 1.2° | 0.0° |
| C2 | C3 | CL9 | C4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C6 | 1.1° | 0.0° |
| C3 | C2 | C1 | H1 | 178.8° | 179.7° |
| C2 | C3 | C4 | H2 | 178.9° | 180.0° |
| C1 | C5 | N7 | C23 | 21.0° | 20.8° |
| C1 | C5 | N7 | C6 | 172.0° | 179.7° |
| C1 | C5 | C6 | C4 | 3.0° | 0.0° |
| C1 | C5 | C6 | F10 | 177.2° | 180.0° |
| C1 | C5 | N7 | H15 | 159.0° | 159.1° |
| CL9 | C3 | C4 | C6 | 178.2° | 180.0° |
| CL9 | C3 | C4 | H2 | 1.8° | 0.0° |
| C25 | N24 | C23 | H16 | 180.0° | 180.0° |
| C25 | N24 | C23 | N7 | 173.0° | 174.5° |
| N24 | C25 | C26 | C27 | 178.7° | 180.0° |
| N24 | C25 | C26 | H17 | 1.3° | 0.0° |
| N24 | C25 | C30 | H21 | 1.2° | 0.2° |
| C26 | C25 | N24 | C23 | 158.2° | 33.4° |
| C25 | C26 | C27 | H17 | 180.0° | 180.0° |
| C26 | C25 | N24 | H16 | 21.8° | 146.5° |
| C25 | C26 | C27 | H18 | 179.3° | 180.0° |
| C26 | C25 | C30 | H21 | 178.7° | 180.0° |
| N24 | C23 | N7 | C5 | 171.9° | 174.6° |
| N24 | C23 | N7 | H15 | 8.1° | 5.3° |
| C23 | N7 | C5 | H15 | 180.0° | 179.9° |
| C23 | N7 | C5 | C6 | 151.1° | 159.5° |
| N7 | C23 | N24 | H16 | 7.0° | 5.4° |
| C3 | C4 | C6 | C5 | 2.2° | 0.0° |
| C3 | C4 | C6 | H2 | 180.0° | 180.0° |
| C3 | C4 | C6 | F10 | 177.9° | 180.0° |
| C26 | C27 | C28 | H19 | 179.3° | 180.0° |
| N7 | C5 | C6 | C4 | 175.1° | 179.7° |
| N7 | C5 | C6 | F10 | 5.1° | 0.3° |
| N7 | C5 | C1 | H1 | 6.1° | 0.0° |
| C5 | C6 | C4 | F10 | 179.9° | 180.0° |
| C6 | C5 | C1 | H1 | 177.6° | 179.7° |
| C5 | C6 | C4 | H2 | 177.8° | 180.0° |
| C6 | C5 | N7 | H15 | 29.0° | 20.7° |
| F10 | C6 | C4 | H2 | 2.1° | 0.1° |
| H6 | C21 | C22 | H8 | 58.7° | 180.0° |
| H6 | C21 | C22 | H9 | 178.7° | 59.9° |
| H6 | C21 | C22 | H10 | 61.3° | 60.1° |
| H7 | C21 | C22 | H8 | 58.7° | 59.9° |
| H7 | C21 | C22 | H9 | 61.3° | 180.0° |
| H7 | C21 | C22 | H10 | 178.7° | 60.0° |
| H8 | C22 | H9 | H10 | 120.0° | 119.9° |
| H11 | N32 | C33 | H12 | 58.2° | 120.0° |
| H11 | N32 | C33 | H13 | 61.8° | 0.1° |
| H11 | N32 | C33 | H14 | 178.2° | 120.0° |
| H12 | C33 | H13 | H14 | 120.0° | 120.1° |
| H17 | C26 | C27 | H18 | 0.7° | 0.0° |
| H18 | C27 | C28 | H19 | 0.7° | 0.1° |
| H19 | C28 | C29 | H20 | 1.0° | 0.2° |
| H20 | C29 | C30 | H21 | 1.4° | 0.5° |
