A1CHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C16 | C05 | sing | 1.53Å | 1.57Å | |
| C12 | C05 | sing | 1.53Å | 1.60Å | |
| C05 | C04 | sing | 1.51Å | 1.56Å | |
| C05 | N06 | sing | 1.47Å | 1.50Å | |
| C04 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| N06 | C07 | sing | 1.47Å | 1.46Å | |
| N06 | C11 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C02 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.39Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| O01 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 112.4° | 109.5° |
| C14 | C15 | C16 | 113.8° | 109.5° |
| C15 | C14 | H16 | 108.7° | 109.5° |
| C15 | C14 | H17 | 108.7° | 109.4° |
| C14 | C15 | H18 | 108.4° | 109.4° |
| C14 | C15 | H19 | 108.4° | 109.5° |
| C14 | C13 | C12 | 113.5° | 109.5° |
| C14 | C13 | H14 | 108.4° | 109.4° |
| C14 | C13 | H15 | 108.4° | 109.4° |
| C13 | C14 | H16 | 108.7° | 109.5° |
| C13 | C14 | H17 | 108.7° | 109.5° |
| C15 | C16 | C05 | 115.8° | 109.5° |
| C16 | C15 | H18 | 108.4° | 109.5° |
| C16 | C15 | H19 | 108.4° | 109.5° |
| C15 | C16 | H20 | 107.9° | 109.5° |
| C15 | C16 | H21 | 107.8° | 109.5° |
| C13 | C12 | C05 | 118.5° | 109.5° |
| C13 | C12 | H12 | 107.2° | 109.4° |
| C13 | C12 | H13 | 107.2° | 109.5° |
| C12 | C13 | H14 | 108.4° | 109.5° |
| C12 | C13 | H15 | 108.4° | 109.5° |
| C16 | C05 | C12 | 113.3° | 109.5° |
| C16 | C05 | C04 | 103.3° | 109.5° |
| C16 | C05 | N06 | 112.8° | 109.5° |
| C05 | C16 | H20 | 107.9° | 109.4° |
| C05 | C16 | H21 | 107.8° | 109.4° |
| C12 | C05 | C04 | 123.0° | 109.5° |
| C12 | C05 | N06 | 90.7° | 109.5° |
| C05 | C12 | H12 | 107.2° | 109.5° |
| C05 | C12 | H13 | 107.2° | 109.5° |
| C04 | C05 | N06 | 113.9° | 109.5° |
| C05 | C04 | C17 | 121.2° | 120.0° |
| C05 | C04 | C03 | 122.7° | 119.9° |
| C05 | N06 | C07 | 113.7° | 111.0° |
| C05 | N06 | C11 | 114.3° | 111.0° |
| C17 | C04 | C03 | 116.1° | 120.0° |
| C04 | C17 | C18 | 122.1° | 120.1° |
| C04 | C17 | H22 | 119.0° | 120.0° |
| C04 | C03 | C02 | 120.6° | 120.0° |
| C04 | C03 | H1 | 119.7° | 120.0° |
| C17 | C18 | C19 | 121.5° | 120.1° |
| C18 | C17 | H22 | 119.0° | 119.9° |
| C17 | C18 | H23 | 119.2° | 120.0° |
| C03 | C02 | C19 | 122.8° | 119.9° |
| C03 | C02 | O01 | 117.7° | 120.1° |
| C02 | C03 | H1 | 119.7° | 120.0° |
| C07 | N06 | C11 | 117.4° | 111.2° |
| N06 | C07 | C08 | 111.4° | 109.5° |
| N06 | C07 | H2 | 109.0° | 109.4° |
| N06 | C07 | H3 | 109.0° | 109.5° |
| N06 | C11 | C10 | 108.1° | 109.5° |
| N06 | C11 | H10 | 109.8° | 109.5° |
| N06 | C11 | H11 | 109.8° | 109.4° |
| C18 | C19 | C02 | 116.9° | 119.9° |
| C19 | C18 | H23 | 119.2° | 120.0° |
| C18 | C19 | H24 | 121.6° | 120.1° |
| C07 | C08 | C09 | 109.3° | 109.3° |
| C08 | C07 | H2 | 109.0° | 109.4° |
| C08 | C07 | H3 | 109.0° | 109.5° |
| C07 | C08 | H4 | 109.5° | 109.5° |
| C07 | C08 | H5 | 109.5° | 109.5° |
| C19 | C02 | O01 | 119.5° | 120.0° |
| C02 | C19 | H24 | 121.6° | 120.0° |
| C02 | O01 | H26 | 109.5° | 114.0° |
| C11 | C10 | C09 | 111.1° | 109.3° |
| C11 | C10 | H8 | 109.1° | 109.5° |
| C11 | C10 | H9 | 109.1° | 109.5° |
| C10 | C11 | H10 | 109.8° | 109.4° |
| C10 | C11 | H11 | 109.8° | 109.4° |
| C08 | C09 | C10 | 111.7° | 109.1° |
| C09 | C08 | H4 | 109.5° | 109.5° |
| C09 | C08 | H5 | 109.5° | 109.5° |
| C08 | C09 | H6 | 108.9° | 109.6° |
| C08 | C09 | H7 | 108.9° | 109.5° |
| C10 | C09 | H6 | 108.9° | 109.5° |
| C10 | C09 | H7 | 108.9° | 109.6° |
| C09 | C10 | H8 | 109.1° | 109.5° |
| C09 | C10 | H9 | 109.1° | 109.5° |
| H2 | C07 | H3 | 109.5° | 109.5° |
| H4 | C08 | H5 | 109.5° | 109.5° |
| H6 | C09 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H16 | 120.4° | 120.0° |
| C15 | C14 | C13 | H17 | 120.5° | 120.0° |
| C14 | C15 | C16 | H18 | 120.6° | 119.9° |
| C14 | C15 | C16 | H19 | 120.6° | 120.0° |
| C15 | C14 | C13 | C12 | 53.9° | 60.0° |
| C14 | C15 | C16 | C05 | 45.9° | 60.0° |
| C15 | C14 | C13 | H14 | 174.5° | 60.0° |
| C15 | C14 | C13 | H15 | 66.7° | 180.0° |
| C15 | C14 | H16 | H17 | 118.6° | 119.9° |
| C14 | C15 | H18 | H19 | 118.0° | 120.0° |
| C14 | C15 | C16 | H20 | 166.8° | 60.0° |
| C14 | C15 | C16 | H21 | 75.0° | 180.0° |
| C13 | C14 | C15 | C16 | 58.0° | 60.0° |
| C14 | C13 | C12 | H14 | 120.6° | 120.0° |
| C14 | C13 | C12 | H15 | 120.6° | 120.0° |
| C14 | C13 | C12 | C05 | 39.1° | 60.0° |
| C14 | C13 | C12 | H12 | 82.2° | 180.0° |
| C14 | C13 | C12 | H13 | 160.4° | 60.0° |
| C14 | C13 | H14 | H15 | 118.2° | 119.9° |
| C13 | C14 | H16 | H17 | 118.7° | 120.1° |
| C13 | C14 | C15 | H18 | 62.6° | 60.0° |
| C13 | C14 | C15 | H19 | 178.6° | 180.0° |
| C15 | C16 | C05 | H20 | 120.9° | 120.0° |
| C15 | C16 | C05 | H21 | 120.9° | 120.0° |
| C15 | C16 | C05 | C12 | 29.5° | 60.0° |
| C15 | C16 | C05 | C04 | 164.9° | 180.0° |
| C15 | C16 | C05 | N06 | 71.8° | 60.0° |
| C16 | C15 | C14 | H16 | 62.5° | 180.0° |
| C16 | C15 | C14 | H17 | 178.4° | 60.0° |
| C16 | C15 | H18 | H19 | 118.0° | 120.0° |
| C15 | C16 | H20 | H21 | 117.1° | 120.0° |
| C13 | C12 | C05 | C16 | 26.8° | 60.0° |
| C13 | C12 | C05 | H12 | 121.3° | 120.0° |
| C13 | C12 | C05 | H13 | 121.3° | 120.0° |
| C13 | C12 | C05 | C04 | 152.2° | 180.0° |
| C13 | C12 | C05 | N06 | 88.5° | 60.0° |
| C13 | C12 | H12 | H13 | 115.9° | 120.0° |
| C12 | C13 | H14 | H15 | 118.1° | 120.1° |
| C12 | C13 | C14 | H16 | 66.5° | 180.0° |
| C12 | C13 | C14 | H17 | 174.3° | 60.0° |
| C16 | C05 | C12 | C04 | 125.4° | 120.0° |
| C16 | C05 | C12 | N06 | 115.2° | 120.0° |
| C16 | C05 | C04 | N06 | 122.6° | 120.0° |
| C16 | C05 | C04 | C17 | 135.8° | 131.9° |
| C16 | C05 | C04 | C03 | 44.1° | 48.1° |
| C16 | C05 | N06 | C07 | 37.8° | 68.1° |
| C16 | C05 | N06 | C11 | 176.4° | 167.6° |
| C16 | C05 | C12 | H12 | 94.5° | 180.0° |
| C16 | C05 | C12 | H13 | 148.1° | 60.0° |
| C05 | C16 | C15 | H18 | 74.7° | 59.9° |
| C05 | C16 | C15 | H19 | 166.5° | 180.0° |
| C05 | C16 | H20 | H21 | 117.1° | 119.9° |
| C12 | C05 | C04 | N06 | 107.6° | 120.0° |
| C12 | C05 | C04 | C17 | 6.1° | 108.1° |
| C12 | C05 | C04 | C03 | 173.9° | 71.9° |
| C12 | C05 | N06 | C07 | 153.6° | 171.9° |
| C12 | C05 | N06 | C11 | 67.8° | 47.7° |
| C05 | C12 | H12 | H13 | 115.9° | 120.0° |
| C05 | C12 | C13 | H14 | 159.6° | 60.0° |
| C05 | C12 | C13 | H15 | 81.5° | 180.0° |
| C12 | C05 | C16 | H20 | 150.4° | 60.0° |
| C12 | C05 | C16 | H21 | 91.4° | 180.0° |
| C05 | C04 | C17 | C03 | 180.0° | 179.9° |
| C05 | C04 | C17 | C18 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 79.4° | 51.9° |
| C04 | C05 | N06 | C11 | 59.2° | 72.3° |
| C05 | C04 | C03 | H1 | 0.1° | 0.1° |
| C04 | C05 | C12 | H12 | 30.9° | 60.0° |
| C04 | C05 | C12 | H13 | 86.5° | 60.0° |
| C04 | C05 | C16 | H20 | 74.2° | 60.0° |
| C04 | C05 | C16 | H21 | 44.0° | 60.0° |
| C05 | C04 | C17 | H22 | 0.0° | 0.0° |
| N06 | C05 | C04 | C17 | 101.5° | 11.9° |
| N06 | C05 | C04 | C03 | 78.5° | 168.1° |
| C05 | N06 | C07 | C11 | 137.2° | 124.1° |
| C05 | N06 | C07 | C08 | 168.2° | 174.2° |
| C05 | N06 | C11 | C10 | 168.6° | 174.2° |
| C05 | N06 | C07 | H2 | 47.9° | 65.9° |
| C05 | N06 | C07 | H3 | 71.5° | 54.1° |
| C05 | N06 | C11 | H10 | 71.6° | 54.2° |
| C05 | N06 | C11 | H11 | 48.8° | 65.9° |
| N06 | C05 | C12 | H12 | 150.3° | 60.0° |
| N06 | C05 | C12 | H13 | 32.8° | 180.0° |
| N06 | C05 | C16 | H20 | 49.2° | 180.0° |
| N06 | C05 | C16 | H21 | 167.3° | 60.0° |
| C04 | C17 | C18 | H22 | 180.0° | 180.0° |
| C17 | C04 | C03 | C02 | 0.1° | 0.1° |
| C04 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C04 | C03 | H1 | 179.9° | 179.9° |
| C04 | C17 | C18 | H23 | 180.0° | 180.0° |
| C03 | C04 | C17 | C18 | 0.1° | 0.1° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | C19 | 0.1° | 0.1° |
| C04 | C03 | C02 | O01 | 179.9° | 179.7° |
| C03 | C04 | C17 | H22 | 180.0° | 179.9° |
| C17 | C18 | C19 | H23 | 180.0° | 179.9° |
| C17 | C18 | C19 | C02 | 0.0° | 0.0° |
| C17 | C18 | C19 | H24 | 180.0° | 179.7° |
| C03 | C02 | C19 | C18 | 0.0° | 0.1° |
| C03 | C02 | C19 | O01 | 180.0° | 179.6° |
| C03 | C02 | C19 | H24 | 180.0° | 179.7° |
| C03 | C02 | O01 | H26 | 180.0° | 89.6° |
| N06 | C07 | C08 | H2 | 120.3° | 120.0° |
| N06 | C07 | C08 | H3 | 120.3° | 120.1° |
| C07 | N06 | C11 | C10 | 54.5° | 61.7° |
| N06 | C07 | C08 | C09 | 51.8° | 59.1° |
| N06 | C07 | H2 | H3 | 119.1° | 120.0° |
| N06 | C07 | C08 | H4 | 68.2° | 60.8° |
| N06 | C07 | C08 | H5 | 171.8° | 179.1° |
| C07 | N06 | C11 | H10 | 65.3° | 178.3° |
| C07 | N06 | C11 | H11 | 174.2° | 58.3° |
| C11 | N06 | C07 | C08 | 54.6° | 61.7° |
| N06 | C11 | C10 | H10 | 119.8° | 120.1° |
| N06 | C11 | C10 | H11 | 119.8° | 120.0° |
| N06 | C11 | C10 | C09 | 54.1° | 59.2° |
| C11 | N06 | C07 | H2 | 174.8° | 58.3° |
| C11 | N06 | C07 | H3 | 65.7° | 178.2° |
| N06 | C11 | C10 | H8 | 174.4° | 60.8° |
| N06 | C11 | C10 | H9 | 66.1° | 179.1° |
| N06 | C11 | H10 | H11 | 120.6° | 120.0° |
| C18 | C19 | C02 | H24 | 180.0° | 179.7° |
| C18 | C19 | C02 | O01 | 180.0° | 179.7° |
| C19 | C18 | C17 | H22 | 180.0° | 179.9° |
| C07 | C08 | C09 | H4 | 120.0° | 119.9° |
| C07 | C08 | C09 | H5 | 120.0° | 120.0° |
| C07 | C08 | C09 | C10 | 55.3° | 57.6° |
| C08 | C07 | H2 | H3 | 119.2° | 120.0° |
| C07 | C08 | H4 | H5 | 120.1° | 120.1° |
| C07 | C08 | C09 | H6 | 175.6° | 177.5° |
| C07 | C08 | C09 | H7 | 65.1° | 62.3° |
| C19 | C02 | C03 | H1 | 179.9° | 179.9° |
| C02 | C19 | C18 | H23 | 180.0° | 180.0° |
| C19 | C02 | O01 | H26 | 0.0° | 90.0° |
| O01 | C02 | C03 | H1 | 0.1° | 0.4° |
| O01 | C02 | C19 | H24 | 0.0° | 0.0° |
| C11 | C10 | C09 | C08 | 57.9° | 57.6° |
| C11 | C10 | C09 | H8 | 120.3° | 120.0° |
| C11 | C10 | C09 | H9 | 120.3° | 119.9° |
| C11 | C10 | C09 | H6 | 178.2° | 177.6° |
| C11 | C10 | C09 | H7 | 62.4° | 62.3° |
| C11 | C10 | H8 | H9 | 119.3° | 120.1° |
| C10 | C11 | H10 | H11 | 120.7° | 120.0° |
| C08 | C09 | C10 | H6 | 120.3° | 119.9° |
| C08 | C09 | C10 | H7 | 120.3° | 119.9° |
| C09 | C08 | C07 | H2 | 172.1° | 60.8° |
| C09 | C08 | C07 | H3 | 68.5° | 179.2° |
| C09 | C08 | H4 | H5 | 120.1° | 120.1° |
| C08 | C09 | H6 | H7 | 119.0° | 120.2° |
| C08 | C09 | C10 | H8 | 178.2° | 62.3° |
| C08 | C09 | C10 | H9 | 62.4° | 177.6° |
| C10 | C09 | C08 | H4 | 64.7° | 62.3° |
| C10 | C09 | C08 | H5 | 175.3° | 177.6° |
| C10 | C09 | H6 | H7 | 119.0° | 120.2° |
| C09 | C10 | H8 | H9 | 119.3° | 120.1° |
| C09 | C10 | C11 | H10 | 65.6° | 179.2° |
| C09 | C10 | C11 | H11 | 173.9° | 60.8° |
| H2 | C07 | C08 | H4 | 52.1° | 179.2° |
| H2 | C07 | C08 | H5 | 68.0° | 59.2° |
| H3 | C07 | C08 | H4 | 171.5° | 59.2° |
| H3 | C07 | C08 | H5 | 51.5° | 60.8° |
| H4 | C08 | C09 | H6 | 55.7° | 57.6° |
| H4 | C08 | C09 | H7 | 175.0° | 177.7° |
| H5 | C08 | C09 | H6 | 64.4° | 62.5° |
| H5 | C08 | C09 | H7 | 54.9° | 57.7° |
| H6 | C09 | C10 | H8 | 61.5° | 57.6° |
| H6 | C09 | C10 | H9 | 58.0° | 62.5° |
| H7 | C09 | C10 | H8 | 57.8° | 177.8° |
| H7 | C09 | C10 | H9 | 177.3° | 57.7° |
| H8 | C10 | C11 | H10 | 54.6° | 59.3° |
| H8 | C10 | C11 | H11 | 65.8° | 179.3° |
| H9 | C10 | C11 | H10 | 174.1° | 60.8° |
| H9 | C10 | C11 | H11 | 53.6° | 59.1° |
| H12 | C12 | C13 | H14 | 38.4° | 60.0° |
| H12 | C12 | C13 | H15 | 157.2° | 60.0° |
| H13 | C12 | C13 | H14 | 79.1° | 180.0° |
| H13 | C12 | C13 | H15 | 39.8° | 60.0° |
| H14 | C13 | C14 | H16 | 54.0° | 60.0° |
| H14 | C13 | C14 | H17 | 65.1° | 180.0° |
| H15 | C13 | C14 | H16 | 172.9° | 60.0° |
| H15 | C13 | C14 | H17 | 53.8° | 60.1° |
| H16 | C14 | C15 | H18 | 176.9° | 60.0° |
| H16 | C14 | C15 | H19 | 58.1° | 60.0° |
| H17 | C14 | C15 | H18 | 57.8° | NaN° |
| H17 | C14 | C15 | H19 | 60.9° | 60.0° |
| H18 | C15 | C16 | H20 | 46.2° | 179.9° |
| H18 | C15 | C16 | H21 | 164.4° | 60.0° |
| H19 | C15 | C16 | H20 | 72.6° | 60.0° |
| H19 | C15 | C16 | H21 | 45.6° | 60.0° |
| H22 | C17 | C18 | H23 | 0.0° | 0.0° |
| H23 | C18 | C19 | H24 | 0.1° | 0.3° |
