ASH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | C16 | sing | 1.42Å | 1.49Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.49Å | |
| C16 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | N22 | sing | 1.40Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.57Å | |
| O25 | C24 | sing | 1.43Å | 1.39Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| CL | C02 | sing | 1.74Å | 1.66Å | |
| C03 | C02 | doub | 1.35Å | 1.40Å | Aromatic |
| C02 | N06 | sing | 1.36Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.33Å | 1.39Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N04 | C05 | doub | 1.32Å | 1.37Å | Aromatic |
| C05 | N06 | sing | 1.37Å | 1.44Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.38Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | N15 | sing | 1.35Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.53Å | Aromatic |
| N17 | C18 | sing | 1.40Å | 1.50Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C29 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | N22 | sing | 1.47Å | 1.49Å | |
| N22 | C23 | sing | 1.47Å | 1.49Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C26 | O25 | sing | 1.43Å | 1.40Å | |
| C27 | C26 | sing | 1.53Å | 1.57Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 123.4° | 118.3° |
| C09 | C10 | H10 | 118.3° | 120.9° |
| C10 | C09 | C14 | 111.7° | 118.9° |
| C10 | C09 | C08 | 122.2° | 120.5° |
| C11 | C10 | H10 | 118.3° | 120.8° |
| C10 | C11 | C12 | 119.3° | 119.3° |
| C10 | C11 | H11 | 120.4° | 120.4° |
| C12 | C11 | H11 | 120.4° | 120.4° |
| C11 | C12 | N13 | 120.1° | 121.0° |
| C11 | C12 | H12 | 120.0° | 119.5° |
| N13 | C12 | H12 | 120.0° | 119.5° |
| C12 | N13 | C14 | 119.0° | 121.9° |
| C09 | C14 | N13 | 126.5° | 120.6° |
| C09 | C14 | H14 | 116.7° | 119.7° |
| C14 | C09 | C08 | 126.1° | 120.6° |
| N13 | C14 | H14 | 116.7° | 119.7° |
| C05 | C16 | N17 | 125.3° | 120.2° |
| C05 | C16 | N15 | 116.8° | 119.7° |
| C16 | C05 | N04 | 134.8° | 133.1° |
| C16 | C05 | N06 | 115.9° | 118.9° |
| N17 | C16 | N15 | 117.9° | 120.1° |
| C16 | N17 | C18 | 136.9° | 120.0° |
| C16 | N17 | HN17 | 111.5° | 120.0° |
| C16 | N15 | C08 | 125.7° | 121.2° |
| C18 | C19 | C20 | 125.8° | 120.0° |
| C18 | C19 | H19 | 117.1° | 120.0° |
| C19 | C18 | N17 | 126.5° | 120.0° |
| C19 | C18 | C29 | 109.4° | 120.0° |
| C20 | C19 | H19 | 117.1° | 120.0° |
| C19 | C20 | C21 | 124.7° | 120.0° |
| C19 | C20 | H20 | 117.6° | 120.0° |
| C28 | C21 | C20 | 110.7° | 120.0° |
| C28 | C21 | N22 | 125.5° | 120.0° |
| C21 | C28 | C29 | 124.3° | 120.0° |
| C21 | C28 | H28 | 117.8° | 120.0° |
| C20 | C21 | N22 | 123.8° | 120.0° |
| C21 | C20 | H20 | 117.6° | 120.0° |
| C21 | N22 | C27 | 122.8° | 111.0° |
| C21 | N22 | C23 | 120.2° | 111.0° |
| C23 | C24 | O25 | 111.6° | 109.3° |
| C23 | C24 | H24 | 108.8° | 109.5° |
| C23 | C24 | H24A | 108.3° | 109.5° |
| C24 | C23 | N22 | 115.3° | 109.3° |
| C24 | C23 | H23 | 107.6° | 109.5° |
| C24 | C23 | H23A | 106.2° | 109.5° |
| O25 | C24 | H24 | 108.7° | 109.5° |
| O25 | C24 | H24A | 108.3° | 109.6° |
| C24 | O25 | C26 | 110.2° | 113.8° |
| H24 | C24 | H24A | 111.2° | 109.5° |
| CL | C02 | C03 | 128.3° | 126.4° |
| CL | C02 | N06 | 125.0° | 126.4° |
| C03 | C02 | N06 | 106.7° | 107.2° |
| C02 | C03 | N04 | 110.8° | 108.6° |
| C02 | C03 | H03 | 124.6° | 125.8° |
| C02 | N06 | C05 | 106.6° | 107.1° |
| C02 | N06 | C07 | 128.6° | 133.6° |
| N04 | C03 | H03 | 124.6° | 125.7° |
| C03 | N04 | C05 | 106.6° | 109.1° |
| N04 | C05 | N06 | 109.2° | 108.0° |
| C05 | N06 | C07 | 124.8° | 119.3° |
| N06 | C07 | C08 | 117.2° | 119.9° |
| N06 | C07 | H07 | 121.4° | 120.1° |
| C08 | C07 | H07 | 121.4° | 120.1° |
| C07 | C08 | N15 | 119.7° | 121.1° |
| C07 | C08 | C09 | 117.7° | 119.4° |
| N15 | C08 | C09 | 122.6° | 119.5° |
| C18 | N17 | HN17 | 111.6° | 120.0° |
| N17 | C18 | C29 | 124.1° | 120.1° |
| C18 | C29 | C28 | 125.0° | 120.0° |
| C18 | C29 | H29 | 117.5° | 120.0° |
| C27 | N22 | C23 | 111.3° | 110.7° |
| N22 | C27 | C26 | 115.2° | 109.3° |
| N22 | C27 | H27 | 107.6° | 109.5° |
| N22 | C27 | H27A | 106.3° | 109.5° |
| N22 | C23 | H23 | 107.6° | 109.6° |
| N22 | C23 | H23A | 106.2° | 109.5° |
| H23 | C23 | H23A | 114.2° | 109.5° |
| O25 | C26 | C27 | 113.2° | 109.2° |
| O25 | C26 | H26 | 108.2° | 109.5° |
| O25 | C26 | H26A | 107.4° | 109.5° |
| C27 | C26 | H26 | 108.3° | 109.5° |
| C27 | C26 | H26A | 107.4° | 109.5° |
| C26 | C27 | H27 | 107.6° | 109.5° |
| C26 | C27 | H27A | 106.3° | 109.5° |
| H26 | C26 | H26A | 112.4° | 109.6° |
| H27 | C27 | H27A | 114.1° | 109.6° |
| C29 | C28 | H28 | 117.8° | 120.0° |
| C28 | C29 | H29 | 117.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H10 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C09 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C09 | C14 | C08 | 178.3° | 180.0° |
| C10 | C09 | C14 | N13 | 0.7° | 0.5° |
| C10 | C09 | C14 | H14 | 179.3° | 179.8° |
| C10 | C09 | C08 | C07 | 153.6° | 179.9° |
| C10 | C09 | C08 | N15 | 25.4° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C09 | C14 | 0.4° | 0.0° |
| C11 | C10 | C09 | C08 | 178.8° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H10 | C10 | C09 | C14 | 179.6° | 179.8° |
| H10 | C10 | C09 | C08 | 1.2° | 0.2° |
| C11 | C12 | N13 | H12 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 0.1° | 0.5° |
| H11 | C11 | C12 | N13 | 179.9° | 179.9° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | N13 | C14 | C09 | 0.5° | 0.8° |
| C12 | N13 | C14 | H14 | 179.5° | 180.0° |
| H12 | C12 | N13 | C14 | 179.9° | 179.5° |
| C09 | C14 | N13 | H14 | 180.0° | 179.3° |
| C14 | C09 | C08 | C07 | 28.2° | 0.0° |
| C14 | C09 | C08 | N15 | 152.8° | 179.7° |
| N13 | C14 | C09 | C08 | 179.0° | 179.5° |
| H14 | C14 | C09 | C08 | 1.0° | 0.2° |
| C05 | C16 | N17 | N15 | 179.9° | 179.7° |
| C16 | C05 | N06 | C02 | 179.9° | 180.0° |
| C16 | C05 | N04 | C03 | 179.8° | 180.0° |
| C16 | C05 | N04 | N06 | 179.8° | 179.9° |
| C16 | C05 | N06 | C07 | 0.2° | 0.1° |
| C05 | C16 | N15 | C08 | 0.4° | 0.6° |
| C05 | C16 | N17 | C18 | 171.3° | 174.1° |
| C05 | C16 | N17 | HN17 | 8.7° | 5.9° |
| C16 | N17 | C18 | C19 | 8.7° | 142.4° |
| N17 | C16 | C05 | N04 | 0.0° | 0.0° |
| N17 | C16 | C05 | N06 | 179.8° | 180.0° |
| N17 | C16 | N15 | C08 | 179.5° | 179.7° |
| C16 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C18 | C29 | 171.6° | 37.6° |
| N15 | C16 | C05 | N04 | 179.9° | 179.7° |
| N15 | C16 | C05 | N06 | 0.1° | 0.4° |
| C16 | N15 | C08 | C07 | 0.7° | 0.5° |
| C16 | N15 | C08 | C09 | 179.7° | 179.7° |
| N15 | C16 | N17 | C18 | 8.6° | 5.6° |
| N15 | C16 | N17 | HN17 | 171.4° | 174.5° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C18 | N17 | C29 | 179.7° | 180.0° |
| C19 | C18 | N17 | HN17 | 171.3° | 37.6° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| C19 | C18 | C29 | C28 | 0.1° | 0.0° |
| C19 | C18 | C29 | H29 | 179.9° | 180.0° |
| C19 | C20 | C21 | C28 | 0.2° | 0.5° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | N22 | 179.9° | 180.0° |
| C20 | C19 | C18 | N17 | 179.8° | 179.9° |
| C20 | C19 | C18 | C29 | 0.0° | 0.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C18 | N17 | 0.3° | 0.3° |
| H19 | C19 | C18 | C29 | 180.0° | 179.7° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| C28 | C21 | C20 | N22 | 179.7° | 179.5° |
| C21 | C28 | C29 | C18 | 0.0° | 0.2° |
| C28 | C21 | C20 | H20 | 179.8° | 179.5° |
| C28 | C21 | N22 | C27 | 18.7° | 123.1° |
| C28 | C21 | N22 | C23 | 169.9° | 0.5° |
| C21 | C28 | C29 | H28 | 180.0° | 179.5° |
| C21 | C28 | C29 | H29 | 180.0° | 179.7° |
| C20 | C21 | N22 | C27 | 160.9° | 56.4° |
| C20 | C21 | N22 | C23 | 9.7° | 180.0° |
| C20 | C21 | C28 | C29 | 0.1° | 0.5° |
| C20 | C21 | C28 | H28 | 179.9° | 180.0° |
| C21 | N22 | C23 | C24 | 174.3° | 177.6° |
| N22 | C21 | C20 | H20 | 0.1° | 0.0° |
| C21 | N22 | C27 | C23 | 153.4° | 123.7° |
| C21 | N22 | C23 | H23 | 65.7° | 62.4° |
| C21 | N22 | C23 | H23A | 57.0° | 57.7° |
| C21 | N22 | C27 | C26 | 165.5° | 177.6° |
| C21 | N22 | C27 | H27 | 74.5° | 62.5° |
| C21 | N22 | C27 | H27A | 48.0° | 57.7° |
| N22 | C21 | C28 | C29 | 179.8° | 180.0° |
| N22 | C21 | C28 | H28 | 0.2° | 0.5° |
| C23 | C24 | O25 | H24 | 120.0° | 120.0° |
| C23 | C24 | O25 | H24A | 119.1° | 120.0° |
| C23 | C24 | H24 | H24A | 119.1° | 120.0° |
| C24 | C23 | N22 | C27 | 31.4° | 58.6° |
| C24 | C23 | N22 | H23 | 120.0° | 119.9° |
| C24 | C23 | N22 | H23A | 117.3° | 119.9° |
| C24 | C23 | H23 | H23A | 117.6° | 120.1° |
| C23 | C24 | O25 | C26 | 65.2° | 58.7° |
| O25 | C24 | H24 | H24A | 119.2° | 120.1° |
| O25 | C24 | C23 | N22 | 20.0° | 56.9° |
| O25 | C24 | C23 | H23 | 140.0° | 63.1° |
| O25 | C24 | C23 | H23A | 97.4° | 176.8° |
| C24 | O25 | C26 | C27 | 55.1° | 58.6° |
| C24 | O25 | C26 | H26 | 175.1° | 61.3° |
| C24 | O25 | C26 | H26A | 63.3° | 178.6° |
| H24 | C24 | C23 | N22 | 139.9° | 63.1° |
| H24 | C24 | C23 | H23 | 100.1° | 176.9° |
| H24 | C24 | C23 | H23A | 22.6° | 56.8° |
| H24 | C24 | O25 | C26 | 174.8° | 61.3° |
| H24A | C24 | C23 | N22 | 99.2° | 176.9° |
| H24A | C24 | C23 | H23 | 20.9° | 56.9° |
| H24A | C24 | C23 | H23A | 143.5° | 63.2° |
| H24A | C24 | O25 | C26 | 53.9° | 178.6° |
| CL | C02 | C03 | N06 | 179.5° | 180.0° |
| CL | C02 | C03 | N04 | 179.6° | 180.0° |
| CL | C02 | C03 | H03 | 0.4° | 0.0° |
| CL | C02 | N06 | C05 | 179.6° | 180.0° |
| CL | C02 | N06 | C07 | 0.4° | 0.0° |
| C02 | C03 | N04 | H03 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 0.0° | 0.0° |
| C03 | C02 | N06 | C05 | 0.0° | 0.0° |
| C03 | C02 | N06 | C07 | 180.0° | 180.0° |
| N06 | C02 | C03 | N04 | 0.1° | 0.0° |
| N06 | C02 | C03 | H03 | 179.9° | 180.0° |
| C02 | N06 | C05 | N04 | 0.0° | 0.0° |
| C02 | N06 | C05 | C07 | 179.9° | 180.0° |
| C02 | N06 | C07 | C08 | 179.6° | 179.9° |
| C02 | N06 | C07 | H07 | 0.4° | 0.0° |
| C03 | N04 | C05 | N06 | 0.0° | 0.0° |
| H03 | C03 | N04 | C05 | 179.9° | 180.0° |
| N04 | C05 | N06 | C07 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 0.5° | 0.0° |
| C05 | N06 | C07 | H07 | 179.5° | 180.0° |
| N06 | C07 | C08 | H07 | 180.0° | 180.0° |
| N06 | C07 | C08 | N15 | 0.7° | 0.2° |
| N06 | C07 | C08 | C09 | 179.7° | 180.0° |
| C07 | C08 | N15 | C09 | 179.0° | 179.8° |
| H07 | C07 | C08 | N15 | 179.3° | 179.8° |
| H07 | C07 | C08 | C09 | 0.3° | 0.0° |
| N17 | C18 | C29 | C28 | 179.7° | 180.0° |
| N17 | C18 | C29 | H29 | 0.3° | 0.1° |
| HN17 | N17 | C18 | C29 | 8.4° | 142.3° |
| C18 | C29 | C28 | H29 | 180.0° | 179.9° |
| C18 | C29 | C28 | H28 | 179.9° | 179.7° |
| C27 | N22 | C23 | H23 | 88.6° | 61.3° |
| C27 | N22 | C23 | H23A | 148.8° | 178.5° |
| N22 | C27 | C26 | O25 | 0.5° | 56.8° |
| N22 | C27 | C26 | H27 | 120.0° | 119.9° |
| N22 | C27 | C26 | H27A | 117.4° | 119.9° |
| N22 | C27 | C26 | H26 | 120.5° | 63.0° |
| N22 | C27 | C26 | H26A | 117.8° | 176.8° |
| N22 | C27 | H27 | H27A | 117.7° | 120.1° |
| N22 | C23 | H23 | H23A | 117.6° | 120.1° |
| C23 | N22 | C27 | C26 | 41.1° | 58.6° |
| C23 | N22 | C27 | H27 | 78.9° | 61.3° |
| C23 | N22 | C27 | H27A | 158.5° | 178.5° |
| O25 | C26 | C27 | H26 | 120.0° | 119.9° |
| O25 | C26 | C27 | H26A | 118.4° | 119.9° |
| O25 | C26 | H26 | H26A | 118.5° | 120.1° |
| O25 | C26 | C27 | H27 | 120.6° | 63.1° |
| O25 | C26 | C27 | H27A | 116.9° | 176.8° |
| C27 | C26 | H26 | H26A | 118.5° | 120.2° |
| C26 | C27 | H27 | H27A | 117.6° | 120.1° |
| H26 | C26 | C27 | H27 | 119.5° | 177.0° |
| H26 | C26 | C27 | H27A | 3.1° | 56.9° |
| H26A | C26 | C27 | H27 | 2.2° | 56.8° |
| H26A | C26 | C27 | H27A | 124.7° | 63.3° |
| H28 | C28 | C29 | H29 | 0.1° | 0.2° |
