4EA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.36Å | |
| C1 | C20 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.47Å | Aromatic |
| C13 | C17 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | doub | 1.34Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C25 | sing | 1.51Å | 1.52Å | |
| C18 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N3 | C19 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C24 | sing | 1.43Å | 1.44Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C23 | C25 | sing | 1.53Å | 1.57Å | |
| C23 | N4 | sing | 1.47Å | 1.47Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N4 | HN41 | sing | 1.01Å | 1.00Å | |
| N4 | HN42 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C20 | 123.6° | 120.0° |
| C2 | C1 | H1 | 118.2° | 120.0° |
| C1 | C2 | C3 | 125.3° | 120.0° |
| C1 | C2 | H2 | 117.4° | 120.0° |
| C20 | C1 | H1 | 118.2° | 120.1° |
| C1 | C20 | C19 | 120.0° | 120.6° |
| C1 | C20 | C21 | 122.3° | 120.5° |
| C3 | C2 | H2 | 117.4° | 120.0° |
| C2 | C3 | C4 | 123.2° | 120.9° |
| C2 | C3 | C7 | 118.1° | 120.9° |
| C4 | C3 | C7 | 118.7° | 118.2° |
| C3 | C4 | C9 | 118.2° | 118.9° |
| C3 | C4 | H4 | 120.9° | 120.5° |
| C3 | C7 | C8 | 118.8° | 119.0° |
| C3 | C7 | H7 | 120.6° | 120.6° |
| C9 | C4 | H4 | 120.9° | 120.5° |
| C4 | C9 | N1 | 123.0° | 120.9° |
| C4 | C9 | H9 | 118.5° | 119.5° |
| C8 | C7 | H7 | 120.6° | 120.5° |
| C7 | C8 | N1 | 123.1° | 120.9° |
| C7 | C8 | H8 | 118.5° | 119.6° |
| N1 | C8 | H8 | 118.5° | 119.6° |
| C8 | N1 | C9 | 118.3° | 122.1° |
| N1 | C9 | H9 | 118.5° | 119.5° |
| C11 | C10 | C15 | 120.8° | 120.7° |
| C11 | C10 | H10 | 119.6° | 119.7° |
| C10 | C11 | C12 | 119.6° | 119.8° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C15 | C10 | H10 | 119.6° | 119.7° |
| C10 | C15 | C14 | 119.8° | 120.5° |
| C10 | C15 | H15 | 120.1° | 119.8° |
| C12 | C11 | H11 | 120.2° | 120.1° |
| C11 | C12 | C13 | 121.8° | 119.4° |
| C11 | C12 | N2 | 129.9° | 133.5° |
| C13 | C12 | N2 | 108.3° | 107.2° |
| C12 | C13 | C14 | 119.1° | 119.9° |
| C12 | C13 | C17 | 106.6° | 106.0° |
| C12 | N2 | C16 | 108.2° | 109.9° |
| C12 | N2 | HN2 | 125.9° | 125.1° |
| C14 | C13 | C17 | 134.3° | 134.0° |
| C13 | C14 | C15 | 118.9° | 119.8° |
| C13 | C14 | H14 | 120.6° | 120.1° |
| C13 | C17 | C16 | 107.5° | 107.0° |
| C13 | C17 | C25 | 125.1° | 126.5° |
| C15 | C14 | H14 | 120.5° | 120.2° |
| C14 | C15 | H15 | 120.1° | 119.7° |
| C16 | N2 | HN2 | 125.9° | 125.0° |
| N2 | C16 | C17 | 109.4° | 109.9° |
| N2 | C16 | H16 | 125.3° | 125.1° |
| C17 | C16 | H16 | 125.3° | 125.0° |
| C16 | C17 | C25 | 127.4° | 126.5° |
| C17 | C25 | C23 | 114.8° | 109.5° |
| C17 | C25 | H251 | 106.5° | 109.5° |
| C17 | C25 | H252 | 107.7° | 109.5° |
| N3 | C18 | C22 | 123.0° | 121.1° |
| N3 | C18 | H18 | 118.5° | 119.5° |
| C18 | N3 | C19 | 118.7° | 122.0° |
| C22 | C18 | H18 | 118.5° | 119.5° |
| C18 | C22 | C21 | 117.2° | 119.2° |
| C18 | C22 | O1 | 117.9° | 120.4° |
| N3 | C19 | C20 | 122.9° | 120.6° |
| N3 | C19 | H19 | 118.5° | 119.7° |
| C20 | C19 | H19 | 118.6° | 119.7° |
| C19 | C20 | C21 | 117.7° | 118.9° |
| C20 | C21 | C22 | 120.5° | 118.3° |
| C20 | C21 | H21 | 119.8° | 120.9° |
| C22 | C21 | H21 | 119.7° | 120.8° |
| C21 | C22 | O1 | 124.9° | 120.4° |
| C22 | O1 | C24 | 119.1° | 106.8° |
| O1 | C24 | C23 | 109.4° | 109.5° |
| O1 | C24 | H241 | 109.5° | 109.5° |
| O1 | C24 | H242 | 109.5° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.4° |
| C23 | C24 | H242 | 109.5° | 109.5° |
| C24 | C23 | C25 | 114.5° | 109.5° |
| C24 | C23 | N4 | 107.8° | 109.5° |
| C24 | C23 | H23 | 108.1° | 109.5° |
| H241 | C24 | H242 | 109.4° | 109.5° |
| C25 | C23 | N4 | 111.8° | 109.5° |
| C25 | C23 | H23 | 103.7° | 109.4° |
| C23 | C25 | H251 | 106.5° | 109.5° |
| C23 | C25 | H252 | 107.7° | 109.5° |
| N4 | C23 | H23 | 110.9° | 109.5° |
| C23 | N4 | HN41 | 109.5° | 106.7° |
| C23 | N4 | HN42 | 109.5° | 106.7° |
| H251 | C25 | H252 | 113.7° | 109.5° |
| HN41 | N4 | HN42 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C20 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 180.0° |
| C1 | C2 | C3 | C7 | 179.9° | 0.2° |
| C2 | C1 | C20 | C19 | 167.1° | 0.0° |
| C2 | C1 | C20 | C21 | 13.1° | 179.7° |
| C20 | C1 | C2 | C3 | 179.6° | 180.0° |
| C20 | C1 | C2 | H2 | 0.4° | 0.1° |
| C1 | C20 | C19 | N3 | 180.0° | 180.0° |
| C1 | C20 | C19 | C21 | 179.7° | 179.7° |
| C1 | C20 | C19 | H19 | 0.0° | 0.0° |
| C1 | C20 | C21 | C22 | 179.8° | 179.7° |
| C1 | C20 | C21 | H21 | 0.1° | 0.3° |
| H1 | C1 | C2 | C3 | 0.4° | 0.1° |
| H1 | C1 | C2 | H2 | 179.6° | 180.0° |
| H1 | C1 | C20 | C19 | 12.8° | 180.0° |
| H1 | C1 | C20 | C21 | 166.9° | 0.3° |
| C2 | C3 | C4 | C7 | 179.8° | 179.8° |
| C2 | C3 | C4 | C9 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 0.2° | 0.0° |
| C2 | C3 | C7 | C8 | 179.9° | 179.7° |
| C2 | C3 | C7 | H7 | 0.1° | 0.3° |
| H2 | C2 | C3 | C4 | 179.9° | 0.1° |
| H2 | C2 | C3 | C7 | 0.1° | 179.7° |
| C3 | C4 | C9 | H4 | 180.0° | 179.9° |
| C4 | C3 | C7 | C8 | 0.0° | 0.5° |
| C4 | C3 | C7 | H7 | 179.9° | 180.0° |
| C3 | C4 | C9 | N1 | 0.1° | 0.1° |
| C3 | C4 | C9 | H9 | 179.9° | 180.0° |
| C7 | C3 | C4 | C9 | 0.0° | 0.2° |
| C7 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C7 | C8 | H7 | 180.0° | 179.4° |
| C3 | C7 | C8 | N1 | 0.0° | 0.6° |
| C3 | C7 | C8 | H8 | 180.0° | 179.7° |
| C4 | C9 | N1 | C8 | 0.1° | 0.1° |
| C4 | C9 | N1 | H9 | 180.0° | 179.9° |
| H4 | C4 | C9 | N1 | 179.9° | 180.0° |
| H4 | C4 | C9 | H9 | 0.1° | 0.1° |
| C7 | C8 | N1 | H8 | 180.0° | 179.7° |
| C7 | C8 | N1 | C9 | 0.1° | 0.3° |
| H7 | C7 | C8 | N1 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.3° |
| C8 | N1 | C9 | H9 | 179.9° | 180.0° |
| H8 | C8 | N1 | C9 | 179.9° | 180.0° |
| C11 | C10 | C15 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C10 | C11 | C12 | N2 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.1° |
| C11 | C10 | C15 | H15 | 179.9° | 180.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.1° |
| C15 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.4° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | H14 | 179.8° | 180.0° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H10 | C10 | C15 | C14 | 179.9° | 179.9° |
| H10 | C10 | C15 | H15 | 0.1° | 0.1° |
| C11 | C12 | C13 | N2 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.0° | 0.6° |
| C11 | C12 | C13 | C17 | 179.8° | 179.9° |
| C11 | C12 | N2 | C16 | 180.0° | 180.0° |
| C11 | C12 | N2 | HN2 | 0.0° | 0.0° |
| H11 | C11 | C12 | C13 | 179.9° | 179.8° |
| H11 | C11 | C12 | N2 | 0.1° | 0.1° |
| C12 | C13 | C14 | C17 | 179.7° | 179.1° |
| C12 | C13 | C14 | C15 | 0.2° | 0.6° |
| C12 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | C12 | N2 | C16 | 0.0° | 0.2° |
| C13 | C12 | N2 | HN2 | 180.0° | 179.7° |
| C12 | C13 | C17 | C16 | 0.3° | 0.4° |
| C12 | C13 | C17 | C25 | 179.2° | 179.9° |
| N2 | C12 | C13 | C14 | 179.9° | 179.7° |
| N2 | C12 | C13 | C17 | 0.2° | 0.4° |
| C12 | N2 | C16 | HN2 | 180.0° | 180.0° |
| C12 | N2 | C16 | C17 | 0.1° | 0.0° |
| C12 | N2 | C16 | H16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | H15 | 179.8° | 179.7° |
| C14 | C13 | C17 | C16 | 180.0° | 179.5° |
| C14 | C13 | C17 | C25 | 0.6° | 0.7° |
| C17 | C13 | C14 | C15 | 179.9° | 179.7° |
| C17 | C13 | C14 | H14 | 0.1° | 0.7° |
| C13 | C17 | C16 | N2 | 0.2° | 0.2° |
| C13 | C17 | C16 | C25 | 179.4° | 179.7° |
| C13 | C17 | C16 | H16 | 179.7° | 179.8° |
| C13 | C17 | C25 | C23 | 100.2° | 84.7° |
| C13 | C17 | C25 | H251 | 17.4° | 35.3° |
| C13 | C17 | C25 | H252 | 139.8° | 155.3° |
| H14 | C14 | C15 | H15 | 0.2° | 0.1° |
| N2 | C16 | C17 | H16 | 180.0° | 180.0° |
| N2 | C16 | C17 | C25 | 179.2° | 180.0° |
| HN2 | N2 | C16 | C17 | 179.8° | 180.0° |
| HN2 | N2 | C16 | H16 | 0.2° | 0.0° |
| C16 | C17 | C25 | C23 | 79.1° | 95.0° |
| C16 | C17 | C25 | H251 | 163.3° | 145.0° |
| C16 | C17 | C25 | H252 | 40.9° | 25.0° |
| H16 | C16 | C17 | C25 | 0.9° | 0.1° |
| C17 | C25 | C23 | C24 | 62.5° | 175.0° |
| C17 | C25 | C23 | H251 | 117.6° | 120.0° |
| C17 | C25 | C23 | H252 | 120.0° | 120.0° |
| C17 | C25 | C23 | N4 | 60.4° | 65.0° |
| C17 | C25 | C23 | H23 | 180.0° | 55.0° |
| C17 | C25 | H251 | H252 | 118.5° | 120.0° |
| N3 | C18 | C22 | H18 | 180.0° | 180.0° |
| C18 | N3 | C19 | C20 | 0.2° | 0.0° |
| C18 | N3 | C19 | H19 | 179.7° | 180.0° |
| N3 | C18 | C22 | C21 | 0.0° | 0.3° |
| N3 | C18 | C22 | O1 | 179.7° | 180.0° |
| C22 | C18 | N3 | C19 | 0.1° | 0.0° |
| C18 | C22 | C21 | C20 | 0.0° | 0.6° |
| C18 | C22 | C21 | O1 | 179.7° | 179.7° |
| C18 | C22 | C21 | H21 | 180.0° | 179.9° |
| C18 | C22 | O1 | C24 | 158.6° | 0.0° |
| H18 | C18 | N3 | C19 | 179.8° | 180.0° |
| H18 | C18 | C22 | C21 | 180.0° | 179.7° |
| H18 | C18 | C22 | O1 | 0.2° | 0.0° |
| N3 | C19 | C20 | H19 | 180.0° | 180.0° |
| N3 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C20 | C21 | C22 | 0.1° | 0.6° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| H19 | C19 | C20 | C21 | 179.7° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.4° |
| C20 | C21 | C22 | O1 | 179.7° | 179.7° |
| C21 | C22 | O1 | C24 | 21.7° | 179.7° |
| H21 | C21 | C22 | O1 | 0.3° | 0.3° |
| C22 | O1 | C24 | C23 | 180.0° | 180.0° |
| C22 | O1 | C24 | H241 | 60.0° | 60.0° |
| C22 | O1 | C24 | H242 | 60.0° | 60.0° |
| O1 | C24 | C23 | H241 | 120.0° | 120.0° |
| O1 | C24 | C23 | H242 | 120.0° | 120.1° |
| O1 | C24 | H241 | H242 | 120.0° | 120.0° |
| O1 | C24 | C23 | C25 | 69.4° | 175.0° |
| O1 | C24 | C23 | N4 | 55.7° | 65.0° |
| O1 | C24 | C23 | H23 | 175.7° | 55.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C24 | C23 | C25 | N4 | 122.9° | 120.0° |
| C24 | C23 | C25 | H23 | 117.5° | 120.0° |
| C24 | C23 | N4 | H23 | 118.1° | 120.0° |
| C24 | C23 | C25 | H251 | 55.1° | 65.0° |
| C24 | C23 | C25 | H252 | 177.5° | 55.0° |
| C24 | C23 | N4 | HN41 | 175.4° | 60.0° |
| C24 | C23 | N4 | HN42 | 64.6° | 173.8° |
| H241 | C24 | C23 | C25 | 170.6° | 55.0° |
| H241 | C24 | C23 | N4 | 64.3° | 175.0° |
| H241 | C24 | C23 | H23 | 55.7° | 65.0° |
| H242 | C24 | C23 | C25 | 50.6° | 65.0° |
| H242 | C24 | C23 | N4 | 175.7° | 55.0° |
| H242 | C24 | C23 | H23 | 64.3° | 175.1° |
| C25 | C23 | N4 | H23 | 115.2° | 120.0° |
| C23 | C25 | H251 | H252 | 118.5° | 120.0° |
| C25 | C23 | N4 | HN41 | 57.9° | 60.1° |
| C25 | C23 | N4 | HN42 | 62.1° | 53.8° |
| N4 | C23 | C25 | H251 | 178.0° | 55.0° |
| N4 | C23 | C25 | H252 | 59.6° | 175.0° |
| C23 | N4 | HN41 | HN42 | 120.0° | 113.8° |
| H23 | C23 | C25 | H251 | 62.4° | 175.0° |
| H23 | C23 | C25 | H252 | 60.0° | 65.0° |
| H23 | C23 | N4 | HN41 | 57.3° | 180.0° |
| H23 | C23 | N4 | HN42 | 177.3° | 66.2° |
