A1L3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | C16 | sing | 1.53Å | 1.56Å | |
| C19 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C16 | sing | 1.53Å | 1.57Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| O2 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | N3 | sing | 1.35Å | 1.46Å | |
| N3 | C7 | sing | 1.40Å | 1.47Å | |
| C14 | C13 | trip | 1.17Å | 1.18Å | |
| C7 | N1 | doub | 1.31Å | 1.26Å | Aromatic |
| C7 | C1 | sing | 1.46Å | 1.46Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.28Å | Aromatic |
| C13 | C8 | sing | 1.47Å | 1.51Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.52Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.42Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.44Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| F1 | C9 | sing | 1.40Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.43Å | |
| C9 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | F2 | sing | 1.40Å | 1.38Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.05Å | 1.06Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 109.8° | 109.5° |
| C18 | C17 | H17 | 109.4° | 109.5° |
| C18 | C17 | H16 | 109.4° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C16 | C11 | 110.6° | 109.5° |
| C17 | C16 | H15 | 109.2° | 109.5° |
| C17 | C16 | H14 | 109.2° | 109.5° |
| C16 | C17 | H17 | 109.4° | 109.5° |
| C16 | C17 | H16 | 109.4° | 109.5° |
| C19 | C15 | C12 | 109.5° | 109.5° |
| C19 | C15 | H12 | 109.4° | 109.5° |
| C19 | C15 | H13 | 109.4° | 109.5° |
| C15 | C19 | H22 | 109.5° | 109.5° |
| C15 | C19 | H21 | 109.4° | 109.4° |
| C15 | C19 | H23 | 109.4° | 109.5° |
| C15 | C12 | C11 | 109.7° | 109.5° |
| C15 | C12 | H10 | 109.4° | 109.4° |
| C15 | C12 | H9 | 109.4° | 109.5° |
| C12 | C15 | H12 | 109.5° | 109.4° |
| C12 | C15 | H13 | 109.4° | 109.5° |
| C16 | C11 | C12 | 110.7° | 109.5° |
| C16 | C11 | C10 | 109.7° | 109.5° |
| C16 | C11 | H8 | 108.8° | 109.5° |
| C11 | C16 | H15 | 109.2° | 109.5° |
| C11 | C16 | H14 | 109.2° | 109.5° |
| C12 | C11 | C10 | 109.6° | 109.4° |
| C12 | C11 | H8 | 108.9° | 109.5° |
| C11 | C12 | H10 | 109.4° | 109.5° |
| C11 | C12 | H9 | 109.4° | 109.5° |
| C11 | C10 | O2 | 118.9° | 120.0° |
| C11 | C10 | N3 | 121.2° | 120.0° |
| C10 | C11 | H8 | 109.1° | 109.5° |
| O2 | C10 | N3 | 119.8° | 120.0° |
| C10 | N3 | C7 | 122.4° | 120.0° |
| C10 | N3 | H4 | 118.8° | 120.0° |
| N3 | C7 | N1 | 115.9° | 126.2° |
| N3 | C7 | C1 | 122.9° | 126.2° |
| C7 | N3 | H4 | 118.8° | 120.0° |
| C14 | C13 | C8 | 179.4° | 179.9° |
| C13 | C14 | H11 | 180.0° | 179.9° |
| N1 | C7 | C1 | 121.2° | 107.6° |
| C7 | N1 | N2 | 100.2° | 110.0° |
| C7 | C1 | C6 | 144.1° | 133.9° |
| C7 | C1 | C2 | 98.2° | 106.3° |
| N1 | N2 | C2 | 121.4° | 109.2° |
| N1 | N2 | C8 | 118.6° | 125.4° |
| C13 | C8 | N2 | 109.6° | 109.5° |
| C13 | C8 | H6 | 109.5° | 109.4° |
| C13 | C8 | H5 | 109.4° | 109.6° |
| C6 | C1 | C2 | 117.7° | 119.8° |
| C1 | C6 | C5 | 119.4° | 119.9° |
| C1 | C6 | H3 | 120.3° | 120.0° |
| C1 | C2 | N2 | 99.0° | 106.8° |
| C1 | C2 | C3 | 122.1° | 119.4° |
| C6 | C5 | C4 | 120.9° | 120.7° |
| C6 | C5 | H2 | 119.5° | 119.7° |
| C5 | C6 | H3 | 120.3° | 120.1° |
| C2 | N2 | C8 | 120.0° | 125.4° |
| N2 | C2 | C3 | 138.9° | 133.8° |
| N2 | C8 | H6 | 109.4° | 109.4° |
| N2 | C8 | H5 | 109.4° | 109.5° |
| F1 | C9 | O1 | 109.6° | 109.5° |
| F1 | C9 | F2 | 109.5° | 109.5° |
| F1 | C9 | H7 | 110.1° | 109.4° |
| C5 | C4 | C3 | 121.4° | 120.6° |
| C5 | C4 | H1 | 119.3° | 119.7° |
| C4 | C5 | H2 | 119.5° | 119.7° |
| C2 | C3 | C4 | 118.5° | 119.7° |
| C2 | C3 | O1 | 119.7° | 120.1° |
| C4 | C3 | O1 | 121.8° | 120.2° |
| C3 | C4 | H1 | 119.3° | 119.7° |
| C3 | O1 | C9 | 116.2° | 116.9° |
| O1 | C9 | F2 | 108.6° | 109.5° |
| O1 | C9 | H7 | 109.1° | 109.4° |
| F2 | C9 | H7 | 109.8° | 109.5° |
| H6 | C8 | H5 | 109.5° | 109.5° |
| H10 | C12 | H9 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H15 | C16 | H14 | 109.5° | 109.5° |
| H17 | C17 | H16 | 109.5° | 109.4° |
| H20 | C18 | H19 | 109.4° | 109.5° |
| H20 | C18 | H18 | 109.5° | 109.4° |
| H19 | C18 | H18 | 109.5° | 109.4° |
| H22 | C19 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H17 | 120.1° | 120.0° |
| C18 | C17 | C16 | H16 | 120.1° | 120.0° |
| C18 | C17 | C16 | C11 | 92.3° | 174.9° |
| C18 | C17 | C16 | H15 | 147.6° | 54.9° |
| C18 | C17 | C16 | H14 | 27.9° | 65.1° |
| C18 | C17 | H17 | H16 | 119.8° | 120.0° |
| C17 | C18 | H20 | H19 | 120.0° | 120.0° |
| C17 | C18 | H20 | H18 | 120.0° | 120.0° |
| C17 | C18 | H19 | H18 | 120.0° | 120.0° |
| C17 | C16 | C11 | H15 | 120.2° | 120.0° |
| C17 | C16 | C11 | H14 | 120.2° | 120.0° |
| C17 | C16 | C11 | C12 | 80.0° | 173.3° |
| C17 | C16 | C11 | C10 | 158.9° | 66.7° |
| C17 | C16 | C11 | H8 | 39.6° | 53.3° |
| C17 | C16 | H15 | H14 | 119.5° | 120.0° |
| C16 | C17 | H17 | H16 | 119.8° | 120.1° |
| C16 | C17 | C18 | H20 | 180.0° | 180.0° |
| C16 | C17 | C18 | H19 | 60.0° | 60.0° |
| C16 | C17 | C18 | H18 | 60.0° | 60.0° |
| C19 | C15 | C12 | H12 | 120.0° | 120.0° |
| C19 | C15 | C12 | H13 | 120.0° | 120.0° |
| C19 | C15 | C12 | C11 | 78.1° | 175.3° |
| C19 | C15 | C12 | H10 | 161.9° | 64.7° |
| C19 | C15 | C12 | H9 | 41.9° | 55.3° |
| C19 | C15 | H12 | H13 | 120.0° | 120.0° |
| C15 | C19 | H22 | H21 | 120.0° | 119.9° |
| C15 | C19 | H22 | H23 | 120.0° | 120.0° |
| C15 | C19 | H21 | H23 | 120.0° | 120.0° |
| C15 | C12 | C11 | C16 | 112.3° | 64.9° |
| C15 | C12 | C11 | H10 | 120.0° | 120.0° |
| C15 | C12 | C11 | H9 | 120.0° | 120.0° |
| C15 | C12 | C11 | C10 | 126.6° | 175.1° |
| C15 | C12 | C11 | H8 | 7.3° | 55.0° |
| C15 | C12 | H10 | H9 | 119.9° | 120.0° |
| C12 | C15 | H12 | H13 | 120.0° | 120.0° |
| C12 | C15 | C19 | H22 | 180.0° | 180.0° |
| C12 | C15 | C19 | H21 | 60.0° | 60.0° |
| C12 | C15 | C19 | H23 | 60.0° | 60.0° |
| C16 | C11 | C12 | C10 | 121.2° | 120.0° |
| C16 | C11 | C12 | H8 | 119.6° | 120.0° |
| C16 | C11 | C10 | H8 | 119.1° | 120.0° |
| C16 | C11 | C10 | O2 | 166.6° | 0.1° |
| C16 | C11 | C10 | N3 | 13.4° | 180.0° |
| C16 | C11 | C12 | H10 | 7.8° | 175.1° |
| C16 | C11 | C12 | H9 | 127.7° | 55.1° |
| C11 | C16 | H15 | H14 | 119.5° | 120.0° |
| C11 | C16 | C17 | H17 | 27.8° | 65.1° |
| C11 | C16 | C17 | H16 | 147.7° | 54.9° |
| C12 | C11 | C10 | H8 | 119.2° | 120.0° |
| C12 | C11 | C10 | O2 | 71.6° | 120.1° |
| C12 | C11 | C10 | N3 | 108.4° | 60.0° |
| C11 | C12 | H10 | H9 | 119.9° | 120.0° |
| C11 | C12 | C15 | H12 | 41.9° | 55.3° |
| C11 | C12 | C15 | H13 | 161.9° | 64.7° |
| C12 | C11 | C16 | H15 | 159.8° | 53.3° |
| C12 | C11 | C16 | H14 | 40.1° | 66.7° |
| C11 | C10 | O2 | N3 | 180.0° | 179.9° |
| C11 | C10 | N3 | C7 | 179.2° | 179.9° |
| C11 | C10 | N3 | H4 | 0.8° | 0.0° |
| C10 | C11 | C12 | H10 | 113.4° | 55.1° |
| C10 | C11 | C12 | H9 | 6.5° | 64.9° |
| C10 | C11 | C16 | H15 | 38.7° | 173.3° |
| C10 | C11 | C16 | H14 | 80.9° | 53.3° |
| O2 | C10 | N3 | C7 | 0.8° | 0.0° |
| O2 | C10 | C11 | H8 | 47.6° | 119.9° |
| O2 | C10 | N3 | H4 | 179.2° | 179.9° |
| C10 | N3 | C7 | H4 | 180.0° | 179.9° |
| C10 | N3 | C7 | N1 | 146.1° | 0.0° |
| C10 | N3 | C7 | C1 | 33.8° | 179.5° |
| N3 | C10 | C11 | H8 | 132.5° | 60.0° |
| N3 | C7 | N1 | C1 | 179.9° | 179.6° |
| N3 | C7 | N1 | N2 | 179.9° | 180.0° |
| N3 | C7 | C1 | C6 | 0.2° | 0.3° |
| N3 | C7 | C1 | C2 | 179.9° | 180.0° |
| C14 | C13 | C8 | N2 | 123.9° | 99.9° |
| C14 | C13 | C8 | H6 | 116.1° | 140.1° |
| C14 | C13 | C8 | H5 | 3.9° | 20.1° |
| N1 | C7 | C1 | C6 | 179.9° | 179.9° |
| N1 | C7 | C1 | C2 | 0.0° | 0.3° |
| C7 | N1 | N2 | C2 | 0.1° | 0.2° |
| C7 | N1 | N2 | C8 | 180.0° | 179.8° |
| N1 | C7 | N3 | H4 | 33.9° | 179.9° |
| C1 | C7 | N1 | N2 | 0.0° | 0.3° |
| C7 | C1 | C6 | C2 | 179.9° | 179.7° |
| C7 | C1 | C6 | C5 | 179.9° | 179.7° |
| C7 | C1 | C2 | N2 | 0.1° | 0.2° |
| C7 | C1 | C2 | C3 | 180.0° | 179.8° |
| C7 | C1 | C6 | H3 | 0.1° | 0.3° |
| C1 | C7 | N3 | H4 | 146.2° | 0.5° |
| N1 | N2 | C8 | C13 | 82.0° | 89.9° |
| N1 | N2 | C2 | C1 | 0.1° | 0.1° |
| N1 | N2 | C2 | C8 | 179.9° | 179.9° |
| N1 | N2 | C2 | C3 | 180.0° | 180.0° |
| N1 | N2 | C8 | H6 | 158.0° | 30.0° |
| N1 | N2 | C8 | H5 | 38.0° | 150.0° |
| C13 | C8 | N2 | C2 | 97.9° | 90.0° |
| C13 | C8 | N2 | H6 | 120.0° | 119.9° |
| C13 | C8 | N2 | H5 | 120.0° | 120.1° |
| C13 | C8 | H6 | H5 | 120.0° | 120.1° |
| C8 | C13 | C14 | H11 | 148.6° | 170.2° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | N2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | N2 | C3 | 179.9° | 179.9° |
| C1 | C2 | N2 | C8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | O1 | 179.6° | 179.9° |
| C2 | C1 | C6 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| N2 | C2 | C3 | C4 | 179.8° | 180.0° |
| N2 | C2 | C3 | O1 | 0.3° | 0.1° |
| C2 | N2 | C8 | H6 | 22.1° | 150.1° |
| C2 | N2 | C8 | H5 | 142.0° | 30.1° |
| C8 | N2 | C2 | C3 | 0.1° | 0.1° |
| N2 | C8 | H6 | H5 | 119.9° | 120.0° |
| F1 | C9 | O1 | C3 | 43.1° | 60.0° |
| F1 | C9 | O1 | F2 | 119.6° | 120.1° |
| F1 | C9 | O1 | H7 | 120.7° | 119.9° |
| F1 | C9 | F2 | H7 | 121.0° | 119.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | O1 | 179.7° | 179.9° |
| C4 | C5 | C6 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | O1 | 179.5° | 179.9° |
| C2 | C3 | O1 | C9 | 140.3° | 180.0° |
| C2 | C3 | C4 | H1 | 179.8° | 180.0° |
| C4 | C3 | O1 | C9 | 40.2° | 0.1° |
| C3 | C4 | C5 | H2 | 179.8° | 179.9° |
| C3 | O1 | C9 | F2 | 162.7° | 60.1° |
| O1 | C3 | C4 | H1 | 0.3° | 0.0° |
| C3 | O1 | C9 | H7 | 77.6° | 179.9° |
| O1 | C9 | F2 | H7 | 119.3° | 120.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H8 | C11 | C12 | H10 | 127.3° | 64.9° |
| H8 | C11 | C12 | H9 | 112.7° | 175.0° |
| H8 | C11 | C16 | H15 | 80.6° | 66.7° |
| H8 | C11 | C16 | H14 | 159.8° | 173.3° |
| H10 | C12 | C15 | H12 | 78.1° | 175.3° |
| H10 | C12 | C15 | H13 | 41.9° | 55.3° |
| H9 | C12 | C15 | H12 | 161.9° | 64.7° |
| H9 | C12 | C15 | H13 | 78.1° | 175.3° |
| H12 | C15 | C19 | H22 | 60.0° | 60.1° |
| H12 | C15 | C19 | H21 | 60.0° | 179.9° |
| H12 | C15 | C19 | H23 | 180.0° | 60.0° |
| H13 | C15 | C19 | H22 | 60.0° | 59.9° |
| H13 | C15 | C19 | H21 | 180.0° | 60.0° |
| H13 | C15 | C19 | H23 | 60.0° | 180.0° |
| H15 | C16 | C17 | H17 | 92.4° | 174.9° |
| H15 | C16 | C17 | H16 | 27.5° | 65.1° |
| H14 | C16 | C17 | H17 | 148.0° | 54.9° |
| H14 | C16 | C17 | H16 | 92.2° | 174.9° |
| H17 | C17 | C18 | H20 | 59.9° | 60.0° |
| H17 | C17 | C18 | H19 | 60.0° | 180.0° |
| H17 | C17 | C18 | H18 | 179.9° | 60.0° |
| H16 | C17 | C18 | H20 | 60.0° | 60.0° |
| H16 | C17 | C18 | H19 | 179.9° | 60.1° |
| H16 | C17 | C18 | H18 | 60.1° | 180.0° |
| H20 | C18 | H19 | H18 | 120.0° | 120.0° |
| H22 | C19 | H21 | H23 | 120.0° | 120.1° |
