A1IPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | C2 | doub | 1.36Å | 1.33Å | |
| C2 | C3 | sing | 1.47Å | 1.45Å | |
| O | C3 | doub | 1.22Å | 1.20Å | |
| C3 | N | sing | 1.35Å | 1.33Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| O1 | C4 | sing | 1.45Å | 1.42Å | |
| C1 | O1 | sing | 1.35Å | 1.37Å | |
| N | C5 | sing | 1.46Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C8 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.76Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.75Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C2 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 125.7° | 120.2° |
| C | C1 | O1 | 111.6° | 120.2° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 119.6° | 118.6° |
| C2 | C1 | O1 | 122.6° | 119.5° |
| C1 | C2 | C14 | 121.8° | 120.7° |
| C2 | C3 | O | 122.5° | 120.6° |
| C2 | C3 | N | 114.9° | 118.7° |
| C3 | C2 | C14 | 118.6° | 120.7° |
| O | C3 | N | 122.3° | 120.7° |
| C3 | N | C4 | 123.0° | 119.5° |
| C3 | N | C5 | 119.5° | 120.3° |
| N | C4 | O1 | 109.1° | 109.9° |
| C4 | N | C5 | 116.0° | 120.2° |
| N | C4 | H4 | 109.6° | 109.4° |
| N | C4 | H3 | 109.6° | 109.4° |
| C4 | O1 | C1 | 117.7° | 117.6° |
| O1 | C4 | H4 | 109.6° | 109.4° |
| O1 | C4 | H3 | 109.6° | 109.3° |
| N | C5 | C6 | 109.0° | 109.5° |
| N | C5 | C7 | 109.5° | 109.5° |
| N | C5 | C8 | 112.9° | 109.5° |
| C6 | C5 | C7 | 106.8° | 109.4° |
| C6 | C5 | C8 | 110.8° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C7 | C5 | C8 | 107.7° | 109.5° |
| C5 | C7 | H8 | 109.5° | 109.5° |
| C5 | C7 | H9 | 109.5° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.5° |
| C5 | C8 | C9 | 120.5° | 120.0° |
| C5 | C8 | C13 | 120.3° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | C13 | 119.2° | 120.0° |
| C8 | C9 | H11 | 119.9° | 120.0° |
| C9 | C10 | CL | 118.7° | 120.0° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C10 | C9 | H11 | 119.9° | 120.0° |
| CL | C10 | C11 | 120.2° | 120.0° |
| C10 | C11 | C12 | 118.6° | 120.0° |
| C10 | C11 | H12 | 120.7° | 120.0° |
| C11 | C12 | CL1 | 119.5° | 120.1° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| C12 | C11 | H12 | 120.7° | 120.0° |
| CL1 | C12 | C13 | 119.3° | 120.0° |
| C12 | C13 | C8 | 119.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C8 | C13 | H13 | 120.1° | 120.0° |
| C2 | C14 | C15 | 120.4° | 120.2° |
| C2 | C14 | C19 | 120.0° | 120.1° |
| C14 | C15 | C16 | 120.5° | 119.8° |
| C15 | C14 | C19 | 119.5° | 119.7° |
| C14 | C15 | H14 | 119.7° | 120.1° |
| C15 | C16 | C17 | 119.5° | 120.2° |
| C15 | C16 | H15 | 120.2° | 119.9° |
| C16 | C15 | H14 | 119.7° | 120.1° |
| C16 | C17 | C18 | 119.8° | 120.3° |
| C16 | C17 | H16 | 120.1° | 119.9° |
| C17 | C16 | H15 | 120.3° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.1° |
| C17 | C18 | H17 | 119.8° | 120.0° |
| C18 | C17 | H16 | 120.1° | 119.8° |
| C18 | C19 | C14 | 120.0° | 119.9° |
| C18 | C19 | H18 | 120.0° | 120.1° |
| C19 | C18 | H17 | 119.8° | 119.9° |
| C14 | C19 | H18 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H8 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H6 | C6 | H5 | 109.5° | 109.5° |
| H7 | C6 | H5 | 109.5° | 109.5° |
| H4 | C4 | H3 | 109.4° | 109.4° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.4° |
| H2 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O1 | 176.6° | 180.0° |
| C | C1 | C2 | C3 | 170.3° | 177.9° |
| C | C1 | O1 | C4 | 165.4° | 147.0° |
| C | C1 | C2 | C14 | 12.7° | 2.2° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C2 | C3 | C14 | 177.0° | 179.9° |
| C1 | C2 | C3 | O | 178.8° | 168.5° |
| C1 | C2 | C3 | N | 5.4° | 11.4° |
| C2 | C1 | O1 | C4 | 17.6° | 33.0° |
| C1 | C2 | C14 | C15 | 113.1° | 65.0° |
| C1 | C2 | C14 | C19 | 70.6° | 114.8° |
| C2 | C1 | C | H | 177.0° | 90.0° |
| C2 | C1 | C | H2 | 57.0° | 150.0° |
| C2 | C1 | C | H1 | 63.1° | 30.0° |
| C2 | C3 | O | N | 173.0° | 180.0° |
| C2 | C3 | N | C4 | 19.7° | 6.1° |
| C3 | C2 | C1 | O1 | 6.3° | 2.1° |
| C2 | C3 | N | C5 | 174.8° | 173.9° |
| C3 | C2 | C14 | C15 | 70.0° | 115.0° |
| C3 | C2 | C14 | C19 | 106.4° | 65.3° |
| O | C3 | N | C4 | 153.8° | 173.9° |
| O | C3 | N | C5 | 11.7° | 6.1° |
| O | C3 | C2 | C14 | 1.8° | 11.4° |
| C3 | N | C4 | C5 | 166.0° | 180.0° |
| C3 | N | C4 | O1 | 40.6° | 33.5° |
| C3 | N | C5 | C6 | 78.4° | 59.8° |
| C3 | N | C5 | C7 | 165.1° | 179.8° |
| C3 | N | C5 | C8 | 45.2° | 60.2° |
| N | C3 | C2 | C14 | 171.7° | 168.6° |
| C3 | N | C4 | H4 | 79.3° | 86.7° |
| C3 | N | C4 | H3 | 160.6° | 153.5° |
| N | C4 | O1 | H4 | 120.0° | 120.1° |
| N | C4 | O1 | H3 | 120.0° | 120.1° |
| N | C4 | O1 | C1 | 37.7° | 47.4° |
| C4 | N | C5 | C6 | 88.2° | 120.2° |
| C4 | N | C5 | C7 | 28.3° | 0.2° |
| C4 | N | C5 | C8 | 148.3° | 119.8° |
| N | C4 | H4 | H3 | 120.2° | 119.8° |
| O1 | C4 | N | C5 | 153.3° | 146.6° |
| O1 | C4 | H4 | H3 | 120.2° | 119.7° |
| O1 | C1 | C2 | C14 | 170.6° | 177.8° |
| C1 | O1 | C4 | H4 | 82.2° | 72.7° |
| C1 | O1 | C4 | H3 | 157.7° | 167.5° |
| O1 | C1 | C | H | 0.0° | 90.0° |
| O1 | C1 | C | H2 | 120.0° | 30.0° |
| O1 | C1 | C | H1 | 120.0° | 150.0° |
| N | C5 | C6 | C7 | 118.2° | 120.0° |
| N | C5 | C6 | C8 | 124.8° | 120.0° |
| N | C5 | C7 | C8 | 123.1° | 120.0° |
| N | C5 | C8 | C9 | 143.3° | 155.8° |
| N | C5 | C8 | C13 | 40.6° | 23.9° |
| N | C5 | C7 | H8 | 180.0° | 180.0° |
| N | C5 | C7 | H9 | 60.0° | 60.0° |
| N | C5 | C7 | H10 | 60.0° | 60.0° |
| N | C5 | C6 | H6 | 180.0° | 60.0° |
| N | C5 | C6 | H7 | 60.0° | 60.0° |
| N | C5 | C6 | H5 | 60.0° | 180.0° |
| C5 | N | C4 | H4 | 86.8° | 93.3° |
| C5 | N | C4 | H3 | 33.4° | 26.5° |
| C6 | C5 | C7 | C8 | 119.0° | 120.0° |
| C6 | C5 | C8 | C9 | 20.8° | 35.8° |
| C6 | C5 | C8 | C13 | 163.1° | 144.0° |
| C6 | C5 | C7 | H8 | 62.1° | 60.0° |
| C6 | C5 | C7 | H9 | 177.9° | 180.0° |
| C6 | C5 | C7 | H10 | 57.9° | 60.0° |
| C5 | C6 | H6 | H7 | 120.0° | 119.9° |
| C5 | C6 | H6 | H5 | 120.0° | 120.0° |
| C5 | C6 | H7 | H5 | 120.0° | 120.0° |
| C7 | C5 | C8 | C9 | 95.7° | 84.2° |
| C7 | C5 | C8 | C13 | 80.4° | 96.1° |
| C5 | C7 | H8 | H9 | 120.0° | 120.0° |
| C5 | C7 | H8 | H10 | 120.0° | 120.0° |
| C5 | C7 | H9 | H10 | 120.0° | 120.0° |
| C7 | C5 | C6 | H6 | 61.7° | 60.0° |
| C7 | C5 | C6 | H7 | 58.2° | 180.0° |
| C7 | C5 | C6 | H5 | 178.2° | 60.0° |
| C5 | C8 | C9 | C13 | 176.1° | 179.8° |
| C5 | C8 | C9 | C10 | 178.7° | 180.0° |
| C5 | C8 | C13 | C12 | 178.1° | 179.7° |
| C5 | C8 | C9 | H11 | 1.3° | 0.1° |
| C8 | C5 | C7 | H8 | 56.9° | 60.0° |
| C8 | C5 | C7 | H9 | 63.1° | 60.0° |
| C8 | C5 | C7 | H10 | 176.9° | 179.9° |
| C8 | C5 | C6 | H6 | 55.2° | 180.0° |
| C8 | C5 | C6 | H7 | 175.2° | 60.0° |
| C8 | C5 | C6 | H5 | 64.8° | 60.0° |
| C5 | C8 | C13 | H13 | 1.9° | 0.3° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | CL | 178.3° | 180.0° |
| C8 | C9 | C10 | C11 | 2.3° | 0.1° |
| C9 | C8 | C13 | C12 | 2.0° | 0.5° |
| C9 | C8 | C13 | H13 | 178.0° | 179.9° |
| C9 | C10 | CL | C11 | 176.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C10 | C9 | C8 | C13 | 2.5° | 0.2° |
| C9 | C10 | C11 | H12 | 178.6° | 179.9° |
| CL | C10 | C11 | C12 | 177.3° | 180.0° |
| CL | C10 | C11 | H12 | 2.7° | 0.1° |
| CL | C10 | C9 | H11 | 1.7° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | CL1 | 178.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.2° |
| C11 | C10 | C9 | H11 | 177.7° | 180.0° |
| C11 | C12 | CL1 | C13 | 178.0° | 179.7° |
| C11 | C12 | C13 | C8 | 1.2° | 0.5° |
| C11 | C12 | C13 | H13 | 178.8° | 179.9° |
| CL1 | C12 | C13 | C8 | 179.1° | 179.8° |
| CL1 | C12 | C11 | H12 | 1.2° | 0.1° |
| CL1 | C12 | C13 | H13 | 0.9° | 0.3° |
| C12 | C13 | C8 | H13 | 180.0° | 179.4° |
| C13 | C12 | C11 | H12 | 179.1° | 179.7° |
| C13 | C8 | C9 | H11 | 177.5° | 179.7° |
| C2 | C14 | C15 | C19 | 176.4° | 179.7° |
| C2 | C14 | C15 | C16 | 176.1° | 179.7° |
| C2 | C14 | C19 | C18 | 179.0° | 180.0° |
| C2 | C14 | C19 | H18 | 1.0° | 0.1° |
| C2 | C14 | C15 | H14 | 3.9° | 0.1° |
| C14 | C15 | C16 | H14 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 2.6° | 0.5° |
| C15 | C14 | C19 | C18 | 2.6° | 0.3° |
| C15 | C14 | C19 | H18 | 177.4° | 179.8° |
| C14 | C15 | C16 | H15 | 177.5° | 179.7° |
| C15 | C16 | C17 | H15 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 2.0° | 0.3° |
| C16 | C15 | C14 | C19 | 0.3° | 0.5° |
| C15 | C16 | C17 | H16 | 178.0° | 179.8° |
| C16 | C17 | C18 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C16 | C17 | C18 | H17 | 179.2° | 180.0° |
| C17 | C16 | C15 | H14 | 177.4° | 179.6° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 3.1° | 0.1° |
| C17 | C18 | C19 | H18 | 176.8° | 180.0° |
| C18 | C17 | C16 | H15 | 178.0° | 180.0° |
| C18 | C19 | C14 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | H16 | 179.2° | 180.0° |
| C14 | C19 | C18 | H17 | 176.9° | 180.0° |
| C19 | C14 | C15 | H14 | 179.7° | 179.6° |
| H8 | C7 | H9 | H10 | 120.0° | 120.0° |
| H6 | C6 | H7 | H5 | 120.0° | 120.0° |
| H | C | H2 | H1 | 120.0° | 119.9° |
| H18 | C19 | C18 | H17 | 3.2° | 0.1° |
| H17 | C18 | C17 | H16 | 0.8° | 0.0° |
| H16 | C17 | C16 | H15 | 2.0° | 0.0° |
| H15 | C16 | C15 | H14 | 2.5° | 0.1° |
