A1ENT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.33Å | 1.50Å | |
| C2 | C3 | sing | 1.47Å | 1.51Å | |
| C3 | N1 | sing | 1.35Å | 1.36Å | |
| C3 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.43Å | 1.41Å | |
| C10 | C11 | trip | 1.17Å | 1.17Å | |
| C11 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C16 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C15 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C18 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C17 | sing | 1.47Å | 1.45Å | |
| C18 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| C9 | C19 | sing | 1.47Å | 1.40Å | Aromatic |
| C19 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | N5 | sing | 1.38Å | 1.34Å | |
| C20 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| N6 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | N7 | sing | 1.32Å | 1.33Å | Aromatic |
| N7 | C22 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | N8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N8 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C23 | sing | 1.46Å | 1.45Å | |
| C7 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H35 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.9° | 120.0° |
| C1 | C2 | H3 | 122.5° | 120.0° |
| C2 | C1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H35 | 120.0° | 120.0° |
| C2 | C3 | N1 | 116.3° | 120.0° |
| C2 | C3 | O1 | 121.1° | 120.0° |
| C3 | C2 | H3 | 122.6° | 120.0° |
| N1 | C3 | O1 | 122.5° | 120.0° |
| C3 | N1 | C4 | 126.0° | 120.0° |
| C3 | N1 | H4 | 117.0° | 120.0° |
| N1 | C4 | C5 | 119.5° | 119.9° |
| N1 | C4 | C25 | 121.6° | 119.9° |
| C4 | N1 | H4 | 117.0° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C5 | C4 | C25 | 118.6° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | C7 | 121.3° | 119.9° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.1° |
| C6 | C7 | C24 | 117.8° | 119.8° |
| C7 | C6 | H6 | 119.3° | 120.0° |
| C7 | C8 | C9 | 129.3° | 125.5° |
| C7 | C8 | N8 | 122.6° | 125.5° |
| C8 | C7 | C24 | 121.3° | 120.1° |
| C8 | C9 | C10 | 126.6° | 126.9° |
| C8 | C9 | C19 | 108.5° | 106.2° |
| C9 | C8 | N8 | 107.1° | 109.0° |
| C9 | C10 | C11 | 173.8° | 180.0° |
| C10 | C9 | C19 | 124.5° | 126.9° |
| C10 | C11 | C12 | 172.2° | 180.0° |
| C11 | C12 | C13 | 119.4° | 120.4° |
| C11 | C12 | C16 | 120.6° | 120.4° |
| C12 | C13 | C14 | 117.8° | 118.1° |
| C13 | C12 | C16 | 120.0° | 119.2° |
| C12 | C13 | H7 | 121.1° | 121.0° |
| C13 | C14 | N4 | 132.8° | 133.7° |
| C13 | C14 | C15 | 117.3° | 119.1° |
| C14 | C13 | H7 | 121.1° | 120.9° |
| N4 | C14 | C15 | 109.9° | 107.1° |
| C14 | N4 | C18 | 104.2° | 109.5° |
| C14 | C15 | N2 | 127.4° | 120.6° |
| C14 | C15 | N3 | 105.8° | 105.8° |
| C15 | N2 | C16 | 115.7° | 121.9° |
| N2 | C15 | N3 | 126.8° | 133.6° |
| N2 | C16 | C12 | 121.8° | 121.1° |
| N2 | C16 | H8 | 119.1° | 119.4° |
| C12 | C16 | H8 | 119.1° | 119.5° |
| C15 | N3 | C18 | 106.0° | 107.5° |
| C15 | N3 | C17 | 126.6° | 126.3° |
| C18 | N3 | C17 | 127.4° | 126.2° |
| N3 | C18 | N4 | 114.1° | 110.1° |
| N3 | C18 | H12 | 122.9° | 125.0° |
| N3 | C17 | H9 | 109.5° | 109.5° |
| N3 | C17 | H10 | 109.5° | 109.5° |
| N3 | C17 | H11 | 109.5° | 109.5° |
| N4 | C18 | H12 | 123.0° | 124.9° |
| C9 | C19 | C22 | 106.4° | 106.5° |
| C9 | C19 | C20 | 136.7° | 134.7° |
| C22 | C19 | C20 | 116.9° | 118.8° |
| C19 | C22 | N7 | 124.9° | 118.5° |
| C19 | C22 | N8 | 109.0° | 108.0° |
| C19 | C20 | N5 | 123.3° | 120.8° |
| C19 | C20 | N6 | 118.5° | 118.3° |
| N5 | C20 | N6 | 118.1° | 120.9° |
| C20 | N5 | H14 | 109.5° | 120.0° |
| C20 | N5 | H13 | 109.5° | 120.0° |
| C20 | N6 | C21 | 117.7° | 121.0° |
| N6 | C21 | N7 | 129.5° | 122.7° |
| N6 | C21 | H15 | 115.3° | 118.7° |
| C21 | N7 | C22 | 112.4° | 120.7° |
| N7 | C21 | H15 | 115.2° | 118.6° |
| N7 | C22 | N8 | 126.1° | 133.5° |
| C22 | N8 | C8 | 108.6° | 110.3° |
| C22 | N8 | C23 | 124.1° | 124.9° |
| C8 | N8 | C23 | 127.3° | 124.8° |
| N8 | C23 | H17 | 109.5° | 109.4° |
| N8 | C23 | H18 | 109.5° | 109.5° |
| N8 | C23 | H16 | 109.5° | 109.5° |
| C7 | C24 | C25 | 121.1° | 119.9° |
| C7 | C24 | H19 | 119.4° | 120.1° |
| C24 | C25 | C4 | 120.3° | 120.1° |
| C25 | C24 | H19 | 119.5° | 120.0° |
| C24 | C25 | H20 | 119.8° | 119.9° |
| C4 | C25 | H20 | 119.8° | 120.0° |
| H2 | C1 | H35 | 120.1° | 120.0° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H11 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H14 | N5 | H13 | 109.4° | 120.0° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H16 | 109.4° | 109.5° |
| H18 | C23 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 29.0° | 180.0° |
| C1 | C2 | C3 | O1 | 153.7° | 0.0° |
| C2 | C1 | H2 | H35 | 180.0° | 180.0° |
| C2 | C3 | N1 | O1 | 177.2° | 180.0° |
| C2 | C3 | N1 | C4 | 177.6° | 175.4° |
| C2 | C3 | N1 | H4 | 2.4° | 4.9° |
| C3 | C2 | C1 | H2 | 180.0° | 0.0° |
| C3 | C2 | C1 | H35 | 0.0° | 180.0° |
| C3 | N1 | C4 | H4 | 180.0° | 179.7° |
| C3 | N1 | C4 | C5 | 19.4° | 144.9° |
| C3 | N1 | C4 | C25 | 154.1° | 35.2° |
| N1 | C3 | C2 | H3 | 151.0° | 0.1° |
| O1 | C3 | N1 | C4 | 5.2° | 4.6° |
| O1 | C3 | N1 | H4 | 174.8° | 175.1° |
| O1 | C3 | C2 | H3 | 26.3° | 179.9° |
| N1 | C4 | C5 | C25 | 173.7° | 179.9° |
| N1 | C4 | C5 | C6 | 176.3° | 180.0° |
| N1 | C4 | C25 | C24 | 176.9° | 179.7° |
| N1 | C4 | C5 | H5 | 3.7° | 0.1° |
| N1 | C4 | C25 | H20 | 3.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.5° | 0.0° |
| C5 | C4 | C25 | C24 | 3.3° | 0.2° |
| C5 | C4 | N1 | H4 | 160.6° | 35.4° |
| C4 | C5 | C6 | H6 | 177.5° | 179.7° |
| C5 | C4 | C25 | H20 | 176.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 177.4° | 179.7° |
| C5 | C6 | C7 | C24 | 6.7° | 0.3° |
| C6 | C5 | C4 | C25 | 2.6° | 0.1° |
| C6 | C7 | C8 | C24 | 170.4° | 179.9° |
| C6 | C7 | C8 | C9 | 137.4° | 45.0° |
| C6 | C7 | C8 | N8 | 54.9° | 134.7° |
| C6 | C7 | C24 | C25 | 5.9° | 0.6° |
| C7 | C6 | C5 | H5 | 177.5° | 180.0° |
| C6 | C7 | C24 | H19 | 174.1° | 180.0° |
| C7 | C8 | C9 | N8 | 169.2° | 179.7° |
| C7 | C8 | C9 | C10 | 11.8° | 0.0° |
| C7 | C8 | C9 | C19 | 175.0° | 180.0° |
| C7 | C8 | N8 | C22 | 175.4° | 179.8° |
| C7 | C8 | N8 | C23 | 6.8° | 0.1° |
| C8 | C7 | C24 | C25 | 176.5° | 179.4° |
| C8 | C7 | C6 | H6 | 2.6° | 0.0° |
| C8 | C7 | C24 | H19 | 3.5° | 0.1° |
| C8 | C9 | C10 | C19 | 172.2° | 180.0° |
| C8 | C9 | C10 | C11 | 157.8° | 13.5° |
| C8 | C9 | C19 | C22 | 4.1° | 0.0° |
| C8 | C9 | C19 | C20 | 177.1° | 179.9° |
| C9 | C8 | N8 | C22 | 5.3° | 0.5° |
| C9 | C8 | N8 | C23 | 176.9° | 179.7° |
| C9 | C8 | C7 | C24 | 52.3° | 135.1° |
| C9 | C10 | C11 | C12 | 34.2° | 180.0° |
| C10 | C9 | C19 | C22 | 177.5° | 180.0° |
| C10 | C9 | C19 | C20 | 3.7° | 0.1° |
| C10 | C9 | C8 | N8 | 179.1° | 179.7° |
| C10 | C11 | C12 | C13 | 5.4° | 13.4° |
| C10 | C11 | C12 | C16 | 175.2° | 166.6° |
| C11 | C10 | C9 | C19 | 30.0° | 166.5° |
| C11 | C12 | C13 | C16 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 179.1° | 180.0° |
| C11 | C12 | C16 | N2 | 179.4° | 179.9° |
| C11 | C12 | C13 | H7 | 0.9° | 0.0° |
| C11 | C12 | C16 | H8 | 0.6° | 0.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 179.8° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C16 | N2 | 0.0° | 0.0° |
| C13 | C12 | C16 | H8 | 180.0° | 180.0° |
| C13 | C14 | N4 | C15 | 179.9° | 180.0° |
| C13 | C14 | C15 | N2 | 0.1° | 0.0° |
| C14 | C13 | C12 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | N3 | 179.9° | 179.9° |
| C13 | C14 | N4 | C18 | 179.8° | 180.0° |
| N4 | C14 | C15 | N2 | 180.0° | 179.9° |
| N4 | C14 | C15 | N3 | 0.0° | 0.0° |
| C14 | N4 | C18 | N3 | 0.5° | 0.0° |
| N4 | C14 | C13 | H7 | 0.2° | 0.1° |
| C14 | N4 | C18 | H12 | 179.5° | 180.0° |
| C14 | C15 | N2 | N3 | 180.0° | 179.9° |
| C14 | C15 | N2 | C16 | 0.2° | 0.0° |
| C14 | C15 | N3 | C18 | 0.3° | 0.0° |
| C14 | C15 | N3 | C17 | 179.5° | 180.0° |
| C15 | C14 | N4 | C18 | 0.3° | 0.0° |
| C15 | C14 | C13 | H7 | 179.7° | 179.9° |
| C15 | N2 | C16 | C12 | 0.2° | 0.0° |
| N2 | C15 | N3 | C18 | 179.7° | 180.0° |
| N2 | C15 | N3 | C17 | 0.5° | 0.1° |
| C15 | N2 | C16 | H8 | 179.8° | 180.0° |
| N2 | C16 | C12 | H8 | 180.0° | 180.0° |
| C16 | N2 | C15 | N3 | 179.8° | 179.9° |
| C16 | C12 | C13 | H7 | 179.7° | 179.9° |
| C15 | N3 | C18 | C17 | 179.1° | 180.0° |
| C15 | N3 | C18 | N4 | 0.6° | 0.0° |
| C15 | N3 | C17 | H9 | 180.0° | 90.0° |
| C15 | N3 | C17 | H10 | 60.0° | 30.0° |
| C15 | N3 | C17 | H11 | 60.0° | 150.0° |
| C15 | N3 | C18 | H12 | 179.4° | 180.0° |
| N3 | C18 | N4 | H12 | 180.0° | 179.9° |
| C18 | N3 | C17 | H9 | 1.0° | 90.0° |
| C18 | N3 | C17 | H10 | 121.0° | 150.0° |
| C18 | N3 | C17 | H11 | 119.0° | 29.9° |
| C17 | N3 | C18 | N4 | 179.7° | 180.0° |
| N3 | C17 | H9 | H10 | 120.0° | 120.0° |
| N3 | C17 | H9 | H11 | 120.0° | 120.0° |
| N3 | C17 | H10 | H11 | 120.0° | 120.0° |
| C17 | N3 | C18 | H12 | 0.3° | 0.1° |
| C9 | C19 | C22 | C20 | 179.1° | 180.0° |
| C9 | C19 | C20 | N5 | 0.6° | 0.0° |
| C9 | C19 | C20 | N6 | 178.9° | 179.9° |
| C9 | C19 | C22 | N7 | 179.0° | 180.0° |
| C9 | C19 | C22 | N8 | 0.8° | 0.3° |
| C19 | C9 | C8 | N8 | 5.9° | 0.3° |
| C22 | C19 | C20 | N5 | 179.3° | 180.0° |
| C22 | C19 | C20 | N6 | 0.1° | 0.0° |
| C19 | C22 | N7 | C21 | 0.6° | 0.0° |
| C19 | C22 | N7 | N8 | 179.8° | 179.7° |
| C19 | C22 | N8 | C8 | 2.8° | 0.5° |
| C19 | C22 | N8 | C23 | 179.3° | 179.7° |
| C19 | C20 | N5 | N6 | 179.5° | 180.0° |
| C19 | C20 | N6 | C21 | 0.2° | 0.0° |
| C20 | C19 | C22 | N7 | 0.0° | 0.0° |
| C20 | C19 | C22 | N8 | 179.9° | 179.8° |
| C19 | C20 | N5 | H14 | 179.5° | 0.1° |
| C19 | C20 | N5 | H13 | 60.5° | 180.0° |
| N5 | C20 | N6 | C21 | 179.7° | 180.0° |
| C20 | N5 | H14 | H13 | 120.0° | 179.9° |
| C20 | N6 | C21 | N7 | 0.9° | 0.0° |
| N6 | C20 | N5 | H14 | 0.0° | 180.0° |
| N6 | C20 | N5 | H13 | 120.0° | 0.1° |
| C20 | N6 | C21 | H15 | 179.1° | 179.9° |
| N6 | C21 | N7 | H15 | 180.0° | 179.9° |
| N6 | C21 | N7 | C22 | 1.0° | 0.0° |
| C21 | N7 | C22 | N8 | 179.6° | 179.7° |
| N7 | C22 | N8 | C8 | 177.3° | 179.8° |
| N7 | C22 | N8 | C23 | 0.6° | 0.0° |
| C22 | N7 | C21 | H15 | 178.9° | 180.0° |
| C22 | N8 | C8 | C23 | 177.8° | 179.9° |
| C22 | N8 | C23 | H17 | 180.0° | 89.9° |
| C22 | N8 | C23 | H18 | 60.0° | 30.1° |
| C22 | N8 | C23 | H16 | 60.0° | 150.1° |
| N8 | C8 | C7 | C24 | 115.4° | 45.2° |
| C8 | N8 | C23 | H17 | 2.5° | 90.0° |
| C8 | N8 | C23 | H18 | 117.5° | 150.0° |
| C8 | N8 | C23 | H16 | 122.5° | 30.0° |
| N8 | C23 | H17 | H18 | 120.0° | 120.0° |
| N8 | C23 | H17 | H16 | 120.0° | 120.0° |
| N8 | C23 | H18 | H16 | 120.0° | 120.0° |
| C7 | C24 | C25 | H19 | 180.0° | 179.4° |
| C7 | C24 | C25 | C4 | 0.9° | 0.6° |
| C24 | C7 | C6 | H6 | 173.4° | 179.9° |
| C7 | C24 | C25 | H20 | 179.0° | 179.7° |
| C24 | C25 | C4 | H20 | 180.0° | 179.7° |
| C25 | C4 | N1 | H4 | 25.9° | 144.5° |
| C25 | C4 | C5 | H5 | 177.4° | 180.0° |
| C4 | C25 | C24 | H19 | 179.0° | 180.0° |
| H6 | C6 | C5 | H5 | 2.5° | 0.3° |
| H3 | C2 | C1 | H2 | 0.0° | 179.9° |
| H3 | C2 | C1 | H35 | 180.0° | 0.0° |
| H9 | C17 | H10 | H11 | 120.0° | 119.9° |
| H17 | C23 | H18 | H16 | 120.0° | 120.0° |
| H19 | C24 | C25 | H20 | 1.0° | 0.3° |
