0WE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C38 | C7 | sing | 1.51Å | 1.50Å | |
| C4 | N3 | sing | 1.46Å | 1.47Å | |
| C11 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.48Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.48Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | N3 | sing | 1.47Å | 1.49Å | |
| C6 | O10 | sing | 1.34Å | 1.38Å | Aromatic |
| N3 | C1 | sing | 1.35Å | 1.33Å | |
| C9 | O10 | sing | 1.35Å | 1.41Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C26 | sing | 1.50Å | 1.53Å | |
| C23 | C22 | doub | 1.39Å | 1.48Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| N21 | C22 | sing | 1.33Å | 1.36Å | Aromatic |
| C22 | N36 | sing | 1.39Å | 1.36Å | |
| C25 | C37 | sing | 1.50Å | 1.53Å | |
| N36 | C37 | sing | 1.35Å | 1.34Å | |
| C37 | O28 | doub | 1.21Å | 1.23Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| N36 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C38 | H18 | sing | 1.09Å | 1.10Å | |
| C38 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C38 | C7 | C8 | 119.0° | 126.9° |
| C38 | C7 | C6 | 131.8° | 126.9° |
| C7 | C38 | H17 | 109.5° | 109.5° |
| C7 | C38 | H18 | 109.5° | 109.5° |
| C7 | C38 | H19 | 109.5° | 109.4° |
| C4 | N3 | C5 | 115.0° | 119.9° |
| C4 | N3 | C1 | 119.2° | 120.1° |
| N3 | C4 | H12 | 109.5° | 109.5° |
| N3 | C4 | H13 | 109.5° | 109.5° |
| N3 | C4 | H14 | 109.5° | 109.5° |
| C8 | C11 | C12 | 115.4° | 119.6° |
| C11 | C8 | C7 | 136.4° | 134.3° |
| C11 | C8 | C9 | 121.1° | 120.1° |
| C8 | C11 | H23 | 122.3° | 120.2° |
| C11 | C12 | C13 | 123.5° | 120.3° |
| C11 | C12 | H22 | 118.3° | 119.9° |
| C12 | C11 | H23 | 122.3° | 120.2° |
| C8 | C7 | C6 | 109.1° | 106.2° |
| C7 | C8 | C9 | 102.5° | 105.5° |
| C7 | C6 | C5 | 127.6° | 124.9° |
| C7 | C6 | O10 | 107.1° | 110.1° |
| C8 | C9 | O10 | 111.2° | 107.2° |
| C8 | C9 | C14 | 122.2° | 119.3° |
| C12 | C13 | C14 | 122.3° | 120.7° |
| C12 | C13 | H21 | 118.8° | 119.7° |
| C13 | C12 | H22 | 118.2° | 119.8° |
| C6 | C5 | N3 | 101.5° | 109.4° |
| C5 | C6 | O10 | 125.2° | 125.0° |
| C6 | C5 | H15 | 111.4° | 109.5° |
| C6 | C5 | H16 | 111.4° | 109.4° |
| C5 | N3 | C1 | 125.8° | 120.0° |
| N3 | C5 | H15 | 111.4° | 109.5° |
| N3 | C5 | H16 | 111.4° | 109.4° |
| C6 | O10 | C9 | 110.1° | 110.9° |
| N3 | C1 | O2 | 122.3° | 120.1° |
| N3 | C1 | C17 | 118.1° | 120.0° |
| O10 | C9 | C14 | 126.6° | 133.4° |
| C9 | C14 | C13 | 115.5° | 120.0° |
| C9 | C14 | H20 | 122.2° | 120.0° |
| C13 | C14 | H20 | 122.3° | 120.0° |
| C14 | C13 | H21 | 118.9° | 119.6° |
| O2 | C1 | C17 | 119.5° | 120.0° |
| C1 | C17 | C18 | 110.5° | 109.5° |
| C1 | C17 | H1 | 109.2° | 109.5° |
| C1 | C17 | H2 | 109.2° | 109.5° |
| C17 | C18 | C19 | 113.4° | 109.5° |
| C18 | C17 | H1 | 109.2° | 109.5° |
| C18 | C17 | H2 | 109.2° | 109.5° |
| C17 | C18 | H3 | 108.5° | 109.5° |
| C17 | C18 | H4 | 108.5° | 109.5° |
| C18 | C19 | C24 | 122.5° | 120.4° |
| C18 | C19 | C20 | 117.1° | 120.4° |
| C19 | C18 | H3 | 108.5° | 109.5° |
| C19 | C18 | H4 | 108.5° | 109.5° |
| C24 | C19 | C20 | 120.5° | 119.2° |
| C19 | C24 | C23 | 119.1° | 118.4° |
| C19 | C24 | H5 | 120.4° | 120.8° |
| C19 | C20 | N21 | 121.9° | 121.0° |
| C19 | C20 | H10 | 119.0° | 119.4° |
| C24 | C23 | C26 | 122.7° | 120.4° |
| C24 | C23 | C22 | 118.2° | 119.5° |
| C23 | C24 | H5 | 120.5° | 120.8° |
| C20 | N21 | C22 | 121.0° | 121.7° |
| N21 | C20 | H10 | 119.1° | 119.6° |
| C26 | C23 | C22 | 119.2° | 120.2° |
| C23 | C26 | C25 | 108.3° | 109.5° |
| C23 | C26 | H6 | 109.8° | 109.5° |
| C23 | C26 | H7 | 109.8° | 109.5° |
| C23 | C22 | N21 | 119.4° | 120.3° |
| C23 | C22 | N36 | 120.2° | 119.7° |
| C26 | C25 | C37 | 113.5° | 109.8° |
| C25 | C26 | H6 | 109.8° | 109.5° |
| C25 | C26 | H7 | 109.8° | 109.4° |
| C26 | C25 | H8 | 108.4° | 109.4° |
| C26 | C25 | H9 | 108.5° | 109.4° |
| N21 | C22 | N36 | 120.4° | 120.0° |
| C22 | N36 | C37 | 122.3° | 120.6° |
| C22 | N36 | H11 | 118.8° | 119.7° |
| C25 | C37 | N36 | 119.6° | 120.9° |
| C25 | C37 | O28 | 120.5° | 119.6° |
| C37 | C25 | H8 | 108.4° | 109.4° |
| C37 | C25 | H9 | 108.4° | 109.4° |
| N36 | C37 | O28 | 119.9° | 119.5° |
| C37 | N36 | H11 | 118.8° | 119.7° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C25 | H9 | 109.5° | 109.4° |
| H12 | C4 | H13 | 109.4° | 109.5° |
| H12 | C4 | H14 | 109.5° | 109.4° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H15 | C5 | H16 | 109.5° | 109.5° |
| H17 | C38 | H18 | 109.5° | 109.5° |
| H17 | C38 | H19 | 109.4° | 109.5° |
| H18 | C38 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C38 | C7 | C8 | C11 | 1.1° | 0.3° |
| C38 | C7 | C8 | C6 | 180.0° | 179.6° |
| C38 | C7 | C8 | C9 | 179.4° | 180.0° |
| C38 | C7 | C6 | C5 | 3.6° | 0.2° |
| C38 | C7 | C6 | O10 | 179.9° | 180.0° |
| C7 | C38 | H17 | H18 | 120.0° | 120.0° |
| C7 | C38 | H17 | H19 | 120.0° | 120.0° |
| C7 | C38 | H18 | H19 | 120.0° | 119.9° |
| C4 | N3 | C5 | C6 | 88.4° | 90.1° |
| C4 | N3 | C5 | C1 | 177.6° | 180.0° |
| C4 | N3 | C1 | O2 | 7.3° | 180.0° |
| C4 | N3 | C1 | C17 | 172.5° | 0.3° |
| N3 | C4 | H12 | H13 | 120.0° | 120.1° |
| N3 | C4 | H12 | H14 | 120.0° | 120.0° |
| N3 | C4 | H13 | H14 | 120.0° | 120.0° |
| C4 | N3 | C5 | H15 | 152.8° | 30.0° |
| C4 | N3 | C5 | H16 | 30.3° | 150.0° |
| C8 | C11 | C12 | H23 | 180.0° | 179.8° |
| C11 | C8 | C7 | C9 | 178.3° | 179.7° |
| C11 | C8 | C7 | C6 | 178.8° | 179.9° |
| C8 | C11 | C12 | C13 | 1.2° | 0.1° |
| C11 | C8 | C9 | O10 | 179.5° | 180.0° |
| C11 | C8 | C9 | C14 | 1.2° | 0.0° |
| C8 | C11 | C12 | H22 | 178.8° | 180.0° |
| C12 | C11 | C8 | C7 | 179.4° | 179.8° |
| C12 | C11 | C8 | C9 | 1.3° | 0.1° |
| C11 | C12 | C13 | H22 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.1° |
| C11 | C12 | C13 | H21 | 179.0° | 179.9° |
| C8 | C7 | C6 | C5 | 176.4° | 179.8° |
| C8 | C7 | C6 | O10 | 0.0° | 0.4° |
| C7 | C8 | C9 | O10 | 0.9° | 0.2° |
| C7 | C8 | C9 | C14 | 179.9° | 179.8° |
| C8 | C7 | C38 | H17 | 90.0° | 90.0° |
| C8 | C7 | C38 | H18 | 150.0° | 150.0° |
| C8 | C7 | C38 | H19 | 30.0° | 30.0° |
| C7 | C8 | C11 | H23 | 0.6° | 0.4° |
| C6 | C7 | C8 | C9 | 0.5° | 0.4° |
| C7 | C6 | C5 | O10 | 175.9° | 179.8° |
| C7 | C6 | C5 | N3 | 96.5° | 89.8° |
| C7 | C6 | O10 | C9 | 0.5° | 0.2° |
| C7 | C6 | C5 | H15 | 144.8° | 30.2° |
| C7 | C6 | C5 | H16 | 22.2° | 150.3° |
| C6 | C7 | C38 | H17 | 90.0° | 90.5° |
| C6 | C7 | C38 | H18 | 30.0° | 29.6° |
| C6 | C7 | C38 | H19 | 150.0° | 149.5° |
| C8 | C9 | O10 | C6 | 0.9° | 0.0° |
| C8 | C9 | O10 | C14 | 179.2° | 180.0° |
| C8 | C9 | C14 | C13 | 0.9° | 0.0° |
| C8 | C9 | C14 | H20 | 179.1° | 180.0° |
| C9 | C8 | C11 | H23 | 178.7° | 179.9° |
| C12 | C13 | C14 | C9 | 0.8° | 0.0° |
| C12 | C13 | C14 | H21 | 180.0° | 180.0° |
| C12 | C13 | C14 | H20 | 179.2° | 180.0° |
| C13 | C12 | C11 | H23 | 178.8° | 180.0° |
| C6 | C5 | N3 | H15 | 118.7° | 120.0° |
| C6 | C5 | N3 | H16 | 118.7° | 119.9° |
| C6 | C5 | N3 | C1 | 89.1° | 90.0° |
| C5 | C6 | O10 | C9 | 177.1° | 180.0° |
| C6 | C5 | H15 | H16 | 123.7° | 120.0° |
| N3 | C5 | C6 | O10 | 79.4° | 90.0° |
| C5 | N3 | C1 | O2 | 175.2° | 0.0° |
| C5 | N3 | C1 | C17 | 5.0° | 179.7° |
| C5 | N3 | C4 | H12 | 180.0° | 90.0° |
| C5 | N3 | C4 | H13 | 60.0° | 30.1° |
| C5 | N3 | C4 | H14 | 60.0° | 150.0° |
| N3 | C5 | H15 | H16 | 123.7° | 120.0° |
| C6 | O10 | C9 | C14 | 179.9° | 180.0° |
| O10 | C6 | C5 | H15 | 39.3° | 150.0° |
| O10 | C6 | C5 | H16 | 161.9° | 29.9° |
| N3 | C1 | O2 | C17 | 179.8° | 179.7° |
| N3 | C1 | C17 | C18 | 171.0° | 179.7° |
| N3 | C1 | C17 | H1 | 50.8° | 59.7° |
| N3 | C1 | C17 | H2 | 68.9° | 60.3° |
| C1 | N3 | C4 | H12 | 2.3° | 90.0° |
| C1 | N3 | C4 | H13 | 122.2° | 150.0° |
| C1 | N3 | C4 | H14 | 117.8° | 30.0° |
| C1 | N3 | C5 | H15 | 29.6° | 150.0° |
| C1 | N3 | C5 | H16 | 152.2° | 29.9° |
| O10 | C9 | C14 | C13 | 180.0° | 180.0° |
| O10 | C9 | C14 | H20 | 0.0° | 0.0° |
| C9 | C14 | C13 | H20 | 180.0° | 180.0° |
| C9 | C14 | C13 | H21 | 179.3° | 180.0° |
| C14 | C13 | C12 | H22 | 179.0° | 180.0° |
| O2 | C1 | C17 | C18 | 8.9° | 0.0° |
| O2 | C1 | C17 | H1 | 129.0° | 120.0° |
| O2 | C1 | C17 | H2 | 111.3° | 120.0° |
| C1 | C17 | C18 | H1 | 120.1° | 120.0° |
| C1 | C17 | C18 | H2 | 120.2° | 120.0° |
| C1 | C17 | C18 | C19 | 172.1° | 180.0° |
| C1 | C17 | H1 | H2 | 119.6° | 120.0° |
| C1 | C17 | C18 | H3 | 67.3° | 60.0° |
| C1 | C17 | C18 | H4 | 51.5° | 60.0° |
| C17 | C18 | C19 | H3 | 120.6° | 120.0° |
| C17 | C18 | C19 | H4 | 120.5° | 120.0° |
| C17 | C18 | C19 | C24 | 1.8° | 90.0° |
| C17 | C18 | C19 | C20 | 178.7° | 90.3° |
| C18 | C17 | H1 | H2 | 119.5° | 120.0° |
| C17 | C18 | H3 | H4 | 118.2° | 120.0° |
| C18 | C19 | C24 | C20 | 179.5° | 179.6° |
| C18 | C19 | C24 | C23 | 179.1° | 180.0° |
| C18 | C19 | C20 | N21 | 179.7° | 179.9° |
| C19 | C18 | C17 | H1 | 52.0° | 60.0° |
| C19 | C18 | C17 | H2 | 67.7° | 60.0° |
| C19 | C18 | H3 | H4 | 118.2° | 120.0° |
| C18 | C19 | C24 | H5 | 0.9° | 0.2° |
| C18 | C19 | C20 | H10 | 0.3° | 0.1° |
| C19 | C24 | C23 | H5 | 180.0° | 179.9° |
| C24 | C19 | C20 | N21 | 0.2° | 0.3° |
| C19 | C24 | C23 | C26 | 179.8° | 179.9° |
| C19 | C24 | C23 | C22 | 0.7° | 0.0° |
| C24 | C19 | C18 | H3 | 118.8° | 30.0° |
| C24 | C19 | C18 | H4 | 122.3° | 150.0° |
| C24 | C19 | C20 | H10 | 179.9° | 179.7° |
| C20 | C19 | C24 | C23 | 0.4° | 0.3° |
| C19 | C20 | N21 | H10 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 0.4° | 0.1° |
| C20 | C19 | C18 | H3 | 60.7° | 149.7° |
| C20 | C19 | C18 | H4 | 58.1° | 29.7° |
| C20 | C19 | C24 | H5 | 179.6° | 179.8° |
| C24 | C23 | C26 | C22 | 179.1° | 180.0° |
| C24 | C23 | C26 | C25 | 150.2° | 146.2° |
| C24 | C23 | C22 | N21 | 0.5° | 0.3° |
| C24 | C23 | C22 | N36 | 179.5° | 179.9° |
| C24 | C23 | C26 | H6 | 90.0° | 93.7° |
| C24 | C23 | C26 | H7 | 30.4° | 26.3° |
| C20 | N21 | C22 | C23 | 0.1° | 0.4° |
| C20 | N21 | C22 | N36 | 179.9° | 179.9° |
| C23 | C26 | C25 | H6 | 119.8° | 120.1° |
| C23 | C26 | C25 | H7 | 119.8° | 120.0° |
| C26 | C23 | C22 | N21 | 179.6° | 179.7° |
| C26 | C23 | C22 | N36 | 0.4° | 0.1° |
| C23 | C26 | C25 | C37 | 45.8° | 48.3° |
| C26 | C23 | C24 | H5 | 0.2° | 0.1° |
| C23 | C26 | H6 | H7 | 120.5° | 120.0° |
| C23 | C26 | C25 | H8 | 166.4° | 168.3° |
| C23 | C26 | C25 | H9 | 74.8° | 71.8° |
| C22 | C23 | C26 | C25 | 30.7° | 33.8° |
| C23 | C22 | N21 | N36 | 180.0° | 179.8° |
| C23 | C22 | N36 | C37 | 16.1° | 18.5° |
| C22 | C23 | C24 | H5 | 179.3° | 179.9° |
| C22 | C23 | C26 | H6 | 89.1° | 86.3° |
| C22 | C23 | C26 | H7 | 150.5° | 153.7° |
| C23 | C22 | N36 | H11 | 163.9° | 161.6° |
| C26 | C25 | C37 | H8 | 120.6° | 120.1° |
| C26 | C25 | C37 | H9 | 120.6° | 120.1° |
| C26 | C25 | C37 | N36 | 34.7° | 35.0° |
| C26 | C25 | C37 | O28 | 146.9° | 144.9° |
| C25 | C26 | H6 | H7 | 120.5° | 119.9° |
| C26 | C25 | H8 | H9 | 118.2° | 119.9° |
| N21 | C22 | N36 | C37 | 163.9° | 161.2° |
| C22 | N21 | C20 | H10 | 179.6° | 179.9° |
| N21 | C22 | N36 | H11 | 16.1° | 18.7° |
| C22 | N36 | C37 | C25 | 1.7° | 0.8° |
| C22 | N36 | C37 | H11 | 180.0° | 179.9° |
| C22 | N36 | C37 | O28 | 179.9° | 179.2° |
| C25 | C37 | N36 | O28 | 178.4° | 180.0° |
| C37 | C25 | C26 | H6 | 74.0° | 71.8° |
| C37 | C25 | C26 | H7 | 165.6° | 168.2° |
| C37 | C25 | H8 | H9 | 118.1° | 119.8° |
| C25 | C37 | N36 | H11 | 178.3° | 179.1° |
| N36 | C37 | C25 | H8 | 155.3° | 155.1° |
| N36 | C37 | C25 | H9 | 85.9° | 85.0° |
| O28 | C37 | C25 | H8 | 26.3° | 24.8° |
| O28 | C37 | C25 | H9 | 92.5° | 95.0° |
| O28 | C37 | N36 | H11 | 0.1° | 0.9° |
| H1 | C17 | C18 | H3 | 172.6° | 180.0° |
| H1 | C17 | C18 | H4 | 68.6° | 60.0° |
| H2 | C17 | C18 | H3 | 52.9° | 60.0° |
| H2 | C17 | C18 | H4 | 171.7° | NaN° |
| H6 | C26 | C25 | H8 | 46.6° | 48.3° |
| H6 | C26 | C25 | H9 | 165.4° | 168.1° |
| H7 | C26 | C25 | H8 | 73.8° | 71.7° |
| H7 | C26 | C25 | H9 | 45.0° | 48.1° |
| H12 | C4 | H13 | H14 | 120.0° | 119.9° |
| H17 | C38 | H18 | H19 | 120.0° | 120.0° |
| H20 | C14 | C13 | H21 | 0.7° | 0.0° |
| H21 | C13 | C12 | H22 | 1.0° | 0.0° |
| H22 | C12 | C11 | H23 | 1.2° | 0.1° |
