2EA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | C20 | sing | 1.48Å | 1.51Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.42Å | 1.45Å | Aromatic |
| C3 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | doub | 1.31Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.39Å | |
| C13 | C14 | sing | 1.37Å | 1.47Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.43Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | C16 | doub | 1.28Å | 1.37Å | |
| C16 | C17 | sing | 1.52Å | 1.39Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C25 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | N3 | sing | 1.32Å | 1.36Å | 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 | 1.39Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | O1 | sing | 1.36Å | 1.40Å | |
| O1 | C24 | sing | 1.43Å | 1.43Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C23 | C25 | sing | 1.53Å | 1.56Å | |
| 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 | C6 | 118.7° | 120.6° |
| C2 | C1 | C20 | 121.0° | 119.7° |
| C1 | C2 | C3 | 119.8° | 119.3° |
| C1 | C2 | H2 | 120.1° | 120.4° |
| C6 | C1 | C20 | 120.4° | 119.7° |
| C1 | C6 | C5 | 122.2° | 120.9° |
| C1 | C6 | H6 | 118.9° | 119.6° |
| C1 | C20 | C19 | 121.2° | 120.5° |
| C1 | C20 | C21 | 122.1° | 120.5° |
| C3 | C2 | H2 | 120.1° | 120.4° |
| C2 | C3 | C4 | 120.7° | 119.7° |
| C2 | C3 | C7 | 120.1° | 122.1° |
| C4 | C3 | C7 | 119.2° | 118.2° |
| C3 | C4 | C5 | 119.4° | 119.6° |
| C3 | C4 | C9 | 119.8° | 118.5° |
| C3 | C7 | C8 | 117.5° | 118.7° |
| C3 | C7 | H7 | 121.2° | 120.7° |
| C5 | C4 | C9 | 120.8° | 121.9° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C4 | C5 | H5 | 120.4° | 120.1° |
| C4 | C9 | N1 | 119.4° | 120.0° |
| C4 | C9 | H9 | 120.3° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 118.9° | 119.5° |
| C8 | C7 | H7 | 121.3° | 120.6° |
| C7 | C8 | N1 | 122.7° | 121.8° |
| C7 | C8 | H8 | 118.6° | 119.1° |
| N1 | C8 | H8 | 118.6° | 119.1° |
| C8 | N1 | C9 | 121.3° | 122.8° |
| N1 | C9 | H9 | 120.3° | 120.0° |
| C11 | C10 | C15 | 120.7° | 120.5° |
| C11 | C10 | H10 | 119.6° | 119.7° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C15 | C10 | H10 | 119.7° | 119.8° |
| C10 | C15 | C14 | 120.0° | 120.0° |
| C10 | C15 | H15 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | C13 | 122.3° | 118.7° |
| C11 | C12 | N2 | 129.6° | 131.4° |
| C13 | C12 | N2 | 108.1° | 110.0° |
| C12 | C13 | C14 | 118.9° | 120.9° |
| C12 | C13 | C17 | 106.3° | 105.0° |
| C12 | N2 | C16 | 108.9° | 114.0° |
| C14 | C13 | C17 | 134.7° | 134.2° |
| C13 | C14 | C15 | 118.9° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C13 | C17 | C16 | 107.4° | 103.3° |
| C13 | C17 | C25 | 125.5° | 110.7° |
| C13 | C17 | H17 | 130.6° | 110.7° |
| C15 | C14 | H14 | 120.6° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| N2 | C16 | C17 | 109.2° | 107.7° |
| N2 | C16 | H16 | 125.4° | 126.2° |
| C17 | C16 | H16 | 125.4° | 126.1° |
| C16 | C17 | C25 | 127.1° | 110.7° |
| C16 | C17 | H17 | 121.9° | 110.7° |
| C25 | C17 | H17 | 5.3° | 110.6° |
| C17 | C25 | C23 | 115.0° | 109.4° |
| C17 | C25 | H251 | 106.4° | 109.4° |
| C17 | C25 | H252 | 107.7° | 109.5° |
| N3 | C18 | C22 | 122.1° | 121.0° |
| N3 | C18 | H18 | 119.0° | 119.5° |
| C18 | N3 | C19 | 120.2° | 121.9° |
| C22 | C18 | H18 | 119.0° | 119.5° |
| C18 | C22 | C21 | 117.2° | 119.2° |
| C18 | C22 | O1 | 116.1° | 120.4° |
| N3 | C19 | C20 | 122.7° | 120.7° |
| N3 | C19 | H19 | 118.6° | 119.6° |
| C20 | C19 | H19 | 118.7° | 119.7° |
| C19 | C20 | C21 | 116.7° | 119.0° |
| C20 | C21 | C22 | 121.1° | 118.2° |
| C20 | C21 | H21 | 119.5° | 120.9° |
| C22 | C21 | H21 | 119.4° | 120.8° |
| C21 | C22 | O1 | 126.7° | 120.4° |
| C22 | O1 | C24 | 121.1° | 106.8° |
| O1 | C24 | C23 | 106.9° | 109.5° |
| O1 | C24 | H241 | 110.9° | 109.5° |
| O1 | C24 | H242 | 110.3° | 109.5° |
| C23 | C24 | H241 | 110.8° | 109.5° |
| C23 | C24 | H242 | 110.3° | 109.5° |
| C24 | C23 | C25 | 114.6° | 109.5° |
| C24 | C23 | N4 | 108.4° | 109.5° |
| C24 | C23 | H23 | 107.0° | 109.5° |
| H241 | C24 | H242 | 107.6° | 109.4° |
| C25 | C23 | N4 | 110.4° | 109.4° |
| C25 | C23 | H23 | 104.9° | 109.5° |
| C23 | C25 | H251 | 106.4° | 109.5° |
| C23 | C25 | H252 | 107.7° | 109.5° |
| N4 | C23 | H23 | 111.5° | 109.4° |
| C23 | N4 | HN41 | 109.5° | 106.7° |
| C23 | N4 | HN42 | 109.5° | 106.7° |
| H251 | C25 | H252 | 113.9° | 109.6° |
| HN41 | N4 | HN42 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C20 | 179.8° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.4° |
| C1 | C2 | C3 | C7 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C2 | C1 | C20 | C19 | 139.5° | 40.0° |
| C2 | C1 | C20 | C21 | 40.7° | 140.2° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C20 | C19 | 40.7° | 140.3° |
| C6 | C1 | C20 | C21 | 139.1° | 39.5° |
| C20 | C1 | C2 | C3 | 179.7° | 179.8° |
| C20 | C1 | C2 | H2 | 0.3° | 0.0° |
| C20 | C1 | C6 | C5 | 179.7° | 180.0° |
| C20 | C1 | C6 | H6 | 0.3° | 0.1° |
| C1 | C20 | C19 | N3 | 179.8° | 180.0° |
| C1 | C20 | C19 | C21 | 179.8° | 179.8° |
| C1 | C20 | C19 | H19 | 0.1° | 0.0° |
| C1 | C20 | C21 | C22 | 179.9° | 179.8° |
| C1 | C20 | C21 | H21 | 0.1° | 0.2° |
| C2 | C3 | C4 | C7 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C2 | C3 | C4 | C9 | 179.9° | 179.8° |
| C2 | C3 | C7 | C8 | 180.0° | 179.7° |
| C2 | C3 | C7 | H7 | 0.1° | 0.3° |
| H2 | C2 | C3 | C4 | 179.9° | 179.8° |
| H2 | C2 | C3 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C7 | C8 | 0.0° | 0.0° |
| C4 | C3 | C7 | H7 | 179.9° | 180.0° |
| C3 | C4 | C9 | N1 | 0.1° | 0.0° |
| C3 | C4 | C9 | H9 | 180.0° | 180.0° |
| C7 | C3 | C4 | C5 | 180.0° | 180.0° |
| C7 | C3 | C4 | C9 | 0.1° | 0.0° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | N1 | 0.0° | 0.0° |
| C3 | C7 | C8 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | C9 | N1 | 180.0° | 179.9° |
| C5 | C4 | C9 | H9 | 0.0° | 0.1° |
| C9 | C4 | C5 | C6 | 179.9° | 179.9° |
| C9 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | C9 | N1 | C8 | 0.0° | 0.0° |
| C4 | C9 | N1 | H9 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C7 | C8 | N1 | H8 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 0.0° | 0.0° |
| H7 | C7 | C8 | N1 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| C8 | N1 | C9 | H9 | 180.0° | 179.9° |
| H8 | C8 | N1 | C9 | 180.0° | 180.0° |
| C11 | C10 | C15 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | N2 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.1° |
| C11 | C10 | C15 | H15 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.1° |
| C15 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.1° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| H10 | C10 | C15 | C14 | 180.0° | 179.9° |
| H10 | C10 | C15 | H15 | 0.0° | 0.1° |
| C11 | C12 | C13 | N2 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C11 | C12 | C13 | C17 | 179.8° | 179.9° |
| C11 | C12 | N2 | C16 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 179.9° |
| H11 | C11 | C12 | N2 | 0.0° | 0.0° |
| C12 | C13 | C14 | C17 | 179.9° | 179.6° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C12 | N2 | C16 | 0.1° | 0.1° |
| C12 | C13 | C17 | C16 | 0.1° | 0.1° |
| C12 | C13 | C17 | C25 | 179.7° | 118.4° |
| C12 | C13 | C17 | H17 | 178.9° | 118.7° |
| N2 | C12 | C13 | C14 | 179.9° | 179.8° |
| N2 | C12 | C13 | C17 | 0.1° | 0.1° |
| C12 | N2 | C16 | C17 | 0.1° | 0.0° |
| C12 | N2 | C16 | H16 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | C17 | C16 | 180.0° | 179.8° |
| C14 | C13 | C17 | C25 | 0.2° | 61.2° |
| C14 | C13 | C17 | H17 | 1.2° | 61.7° |
| C17 | C13 | C14 | C15 | 179.8° | 179.8° |
| C17 | C13 | C14 | H14 | 0.1° | 0.3° |
| C13 | C17 | C16 | N2 | 0.0° | 0.1° |
| C13 | C17 | C16 | C25 | 179.8° | 118.5° |
| C13 | C17 | C16 | H17 | 178.9° | 118.5° |
| C13 | C17 | C16 | H16 | 180.0° | 179.9° |
| C13 | C17 | C25 | H17 | 168.3° | 123.0° |
| C13 | C17 | C25 | C23 | 98.8° | 178.1° |
| C13 | C17 | C25 | H251 | 18.8° | 58.2° |
| C13 | C17 | C25 | H252 | 141.2° | 61.9° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| N2 | C16 | C17 | H16 | 180.0° | 180.0° |
| N2 | C16 | C17 | C25 | 179.8° | 118.4° |
| N2 | C16 | C17 | H17 | 179.0° | 118.6° |
| C16 | C17 | C25 | H17 | 12.0° | 123.1° |
| C16 | C17 | C25 | C23 | 81.0° | 64.2° |
| C16 | C17 | C25 | H251 | 161.5° | 55.8° |
| C16 | C17 | C25 | H252 | 39.0° | 175.9° |
| H16 | C16 | C17 | C25 | 0.2° | 61.6° |
| H16 | C16 | C17 | H17 | 1.1° | 61.4° |
| C17 | C25 | C23 | C24 | 61.6° | 64.2° |
| C17 | C25 | C23 | H251 | 117.5° | 119.9° |
| C17 | C25 | C23 | H252 | 120.0° | 120.0° |
| C17 | C25 | C23 | N4 | 61.1° | 175.8° |
| C17 | C25 | C23 | H23 | 178.6° | 55.8° |
| C17 | C25 | H251 | H252 | 118.5° | 120.0° |
| H17 | C17 | C25 | C23 | 93.0° | 58.9° |
| H17 | C17 | C25 | H251 | 149.5° | 178.9° |
| H17 | C17 | C25 | H252 | 27.0° | 61.1° |
| N3 | C18 | C22 | H18 | 180.0° | 179.9° |
| C18 | N3 | C19 | C20 | 0.0° | 0.0° |
| C18 | N3 | C19 | H19 | 180.0° | 180.0° |
| N3 | C18 | C22 | C21 | 0.0° | 0.3° |
| N3 | C18 | C22 | O1 | 179.6° | 180.0° |
| C22 | C18 | N3 | C19 | 0.0° | 0.1° |
| C18 | C22 | C21 | C20 | 0.1° | 0.5° |
| C18 | C22 | C21 | O1 | 179.5° | 179.7° |
| C18 | C22 | C21 | H21 | 179.9° | 179.9° |
| C18 | C22 | O1 | C24 | 166.5° | 0.0° |
| H18 | C18 | N3 | C19 | 180.0° | 180.0° |
| H18 | C18 | C22 | C21 | 180.0° | 179.8° |
| H18 | C18 | C22 | O1 | 0.4° | 0.1° |
| N3 | C19 | C20 | H19 | 180.0° | 180.0° |
| N3 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C20 | C21 | C22 | 0.1° | 0.4° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.6° |
| C20 | C21 | C22 | O1 | 179.6° | 179.8° |
| C21 | C22 | O1 | C24 | 13.9° | 179.7° |
| H21 | C21 | C22 | O1 | 0.4° | 0.2° |
| C22 | O1 | C24 | C23 | 170.3° | 180.0° |
| C22 | O1 | C24 | H241 | 68.7° | 60.0° |
| C22 | O1 | C24 | H242 | 50.3° | 60.0° |
| O1 | C24 | C23 | H241 | 121.0° | 120.0° |
| O1 | C24 | C23 | H242 | 120.0° | 120.0° |
| O1 | C24 | H241 | H242 | 120.7° | 120.0° |
| O1 | C24 | C23 | C25 | 76.2° | 175.0° |
| O1 | C24 | C23 | N4 | 47.5° | 65.0° |
| O1 | C24 | C23 | H23 | 167.9° | 55.0° |
| C23 | C24 | H241 | H242 | 120.7° | 120.0° |
| C24 | C23 | C25 | N4 | 122.7° | 120.0° |
| C24 | C23 | C25 | H23 | 117.0° | 120.1° |
| C24 | C23 | N4 | H23 | 117.5° | 120.0° |
| C24 | C23 | C25 | H251 | 55.9° | 175.8° |
| C24 | C23 | C25 | H252 | 178.4° | 55.7° |
| C24 | C23 | N4 | HN41 | 165.0° | 65.6° |
| C24 | C23 | N4 | HN42 | 75.0° | 179.4° |
| H241 | C24 | C23 | C25 | 162.7° | 55.0° |
| H241 | C24 | C23 | N4 | 73.5° | 175.0° |
| H241 | C24 | C23 | H23 | 46.9° | 65.1° |
| H242 | C24 | C23 | C25 | 43.7° | 64.9° |
| H242 | C24 | C23 | N4 | 167.5° | 55.0° |
| H242 | C24 | C23 | H23 | 72.1° | 175.0° |
| C25 | C23 | N4 | H23 | 116.2° | 120.0° |
| C23 | C25 | H251 | H252 | 118.5° | 120.1° |
| C25 | C23 | N4 | HN41 | 68.7° | 54.4° |
| C25 | C23 | N4 | HN42 | 51.3° | 59.4° |
| N4 | C23 | C25 | H251 | 178.6° | 55.8° |
| N4 | C23 | C25 | H252 | 58.9° | 64.3° |
| C23 | N4 | HN41 | HN42 | 120.0° | 113.8° |
| H23 | C23 | C25 | H251 | 61.1° | 64.1° |
| H23 | C23 | C25 | H252 | 61.4° | 175.8° |
| H23 | C23 | N4 | HN41 | 47.5° | 174.4° |
| H23 | C23 | N4 | HN42 | 167.5° | 60.6° |
