A1CEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| O26 | C25 | doub | 1.22Å | 1.18Å | |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C13 | sing | 1.47Å | 1.54Å | |
| C25 | N16 | sing | 1.34Å | 1.45Å | |
| C13 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | N01 | sing | 1.39Å | 1.45Å | |
| C10 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| N01 | C02 | sing | 1.35Å | 1.45Å | |
| C14 | C27 | sing | 1.37Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| N16 | C17 | sing | 1.46Å | 1.45Å | |
| N16 | C15 | sing | 1.47Å | 1.44Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| O24 | C23 | doub | 1.21Å | 1.18Å | |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C23 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.47Å | |
| C02 | C04 | sing | 1.48Å | 1.52Å | |
| C02 | O03 | doub | 1.22Å | 1.18Å | |
| C23 | N22 | sing | 1.34Å | 1.49Å | |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| N22 | C20 | sing | 1.34Å | 1.50Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C20 | O21 | doub | 1.21Å | 1.18Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 119.6° | 119.9° |
| C12 | C11 | C10 | 120.0° | 120.3° |
| C12 | C11 | H6 | 120.0° | 119.8° |
| C11 | C12 | H7 | 120.2° | 120.1° |
| C12 | C13 | C25 | 132.0° | 132.2° |
| C12 | C13 | C14 | 120.0° | 119.5° |
| C13 | C12 | H7 | 120.2° | 120.0° |
| O26 | C25 | C13 | 125.8° | 124.9° |
| O26 | C25 | N16 | 126.6° | 124.8° |
| C11 | C10 | N01 | 120.4° | 120.0° |
| C11 | C10 | C27 | 120.5° | 120.0° |
| C10 | C11 | H6 | 120.0° | 119.9° |
| C13 | C25 | N16 | 107.6° | 110.3° |
| C25 | C13 | C14 | 107.9° | 108.3° |
| C25 | N16 | C17 | 127.5° | 125.6° |
| C25 | N16 | C15 | 108.4° | 108.8° |
| C13 | C14 | C27 | 120.4° | 120.4° |
| C13 | C14 | C15 | 108.4° | 106.4° |
| N01 | C10 | C27 | 119.1° | 120.0° |
| C10 | N01 | C02 | 120.1° | 120.0° |
| C10 | N01 | H16 | 119.9° | 119.9° |
| C10 | C27 | C14 | 119.5° | 119.9° |
| C10 | C27 | H15 | 120.3° | 120.1° |
| N01 | C02 | C04 | 119.3° | 120.0° |
| N01 | C02 | O03 | 120.8° | 120.0° |
| C02 | N01 | H16 | 119.9° | 120.0° |
| C27 | C14 | C15 | 131.2° | 133.2° |
| C14 | C27 | H15 | 120.2° | 120.0° |
| C14 | C15 | N16 | 107.7° | 106.2° |
| C14 | C15 | H8 | 109.9° | 110.1° |
| C14 | C15 | H9 | 109.9° | 110.1° |
| C17 | N16 | C15 | 124.2° | 125.6° |
| N16 | C17 | C23 | 104.0° | 109.6° |
| N16 | C17 | C18 | 109.7° | 109.6° |
| N16 | C17 | H10 | 111.2° | 109.6° |
| N16 | C15 | H8 | 109.9° | 110.1° |
| N16 | C15 | H9 | 109.9° | 110.2° |
| C08 | C09 | C04 | 119.6° | 119.9° |
| C09 | C08 | C07 | 119.8° | 120.1° |
| C09 | C08 | H4 | 120.1° | 120.0° |
| C08 | C09 | H5 | 120.2° | 120.0° |
| C09 | C04 | C02 | 119.9° | 120.2° |
| C09 | C04 | C05 | 120.7° | 119.7° |
| C04 | C09 | H5 | 120.2° | 120.1° |
| O24 | C23 | C17 | 123.2° | 119.4° |
| O24 | C23 | N22 | 123.5° | 119.4° |
| C08 | C07 | C06 | 120.4° | 120.3° |
| C08 | C07 | H3 | 119.8° | 119.8° |
| C07 | C08 | H4 | 120.1° | 119.9° |
| C23 | C17 | C18 | 110.9° | 109.2° |
| C17 | C23 | N22 | 113.3° | 121.2° |
| C23 | C17 | H10 | 110.2° | 109.5° |
| C17 | C18 | C19 | 111.3° | 108.5° |
| C18 | C17 | H10 | 110.7° | 109.5° |
| C17 | C18 | H11 | 109.0° | 109.6° |
| C17 | C18 | H12 | 109.0° | 109.7° |
| C04 | C02 | O03 | 119.9° | 120.0° |
| C02 | C04 | C05 | 119.4° | 120.1° |
| C23 | N22 | C20 | 122.2° | 122.6° |
| C23 | N22 | H17 | 118.9° | 118.7° |
| C04 | C05 | C06 | 119.7° | 119.8° |
| C04 | C05 | H1 | 120.2° | 120.1° |
| N22 | C20 | C19 | 115.6° | 121.3° |
| N22 | C20 | O21 | 122.3° | 119.3° |
| C20 | N22 | H17 | 118.9° | 118.7° |
| C07 | C06 | C05 | 119.7° | 120.2° |
| C07 | C06 | H2 | 120.1° | 119.9° |
| C06 | C07 | H3 | 119.8° | 119.9° |
| C18 | C19 | C20 | 115.9° | 109.2° |
| C19 | C18 | H11 | 109.0° | 109.6° |
| C19 | C18 | H12 | 109.0° | 109.6° |
| C18 | C19 | H13 | 107.9° | 109.5° |
| C18 | C19 | H14 | 107.8° | 109.5° |
| C06 | C05 | H1 | 120.1° | 120.1° |
| C05 | C06 | H2 | 120.1° | 119.9° |
| C19 | C20 | O21 | 122.0° | 119.4° |
| C20 | C19 | H13 | 107.8° | 109.6° |
| C20 | C19 | H14 | 107.9° | 109.6° |
| H8 | C15 | H9 | 109.5° | 110.0° |
| H11 | C18 | H12 | 109.5° | 109.8° |
| H13 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C25 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C10 | N01 | 179.8° | 180.0° |
| C12 | C11 | C10 | C27 | 0.1° | 0.3° |
| C12 | C13 | C25 | O26 | 0.2° | 0.1° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C25 | C14 | 179.7° | 179.9° |
| C12 | C13 | C25 | N16 | 179.7° | 179.9° |
| C12 | C13 | C14 | C27 | 0.3° | 0.2° |
| C12 | C13 | C14 | C15 | 179.8° | 179.9° |
| C13 | C12 | C11 | H6 | 179.9° | 179.9° |
| O26 | C25 | C13 | N16 | 179.9° | 180.0° |
| O26 | C25 | C13 | C14 | 180.0° | 180.0° |
| O26 | C25 | N16 | C17 | 0.1° | 0.0° |
| O26 | C25 | N16 | C15 | 180.0° | 180.0° |
| C11 | C10 | N01 | C27 | 179.7° | 179.7° |
| C11 | C10 | N01 | C02 | 119.8° | 35.6° |
| C11 | C10 | C27 | C14 | 0.1° | 0.6° |
| C10 | C11 | C12 | H7 | 179.8° | 179.9° |
| C11 | C10 | C27 | H15 | 179.9° | 179.7° |
| C11 | C10 | N01 | H16 | 60.2° | 144.4° |
| C25 | C13 | C14 | C27 | 180.0° | 179.7° |
| C25 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C25 | N16 | C17 | 179.8° | 179.9° |
| C13 | C25 | N16 | C15 | 0.1° | 0.0° |
| C25 | C13 | C12 | H7 | 0.0° | 0.2° |
| N16 | C25 | C13 | C14 | 0.0° | 0.0° |
| C25 | N16 | C15 | C14 | 0.1° | 0.0° |
| C25 | N16 | C17 | C15 | 179.9° | 179.9° |
| C25 | N16 | C17 | C23 | 98.7° | 174.5° |
| C25 | N16 | C17 | C18 | 142.6° | 65.8° |
| C25 | N16 | C15 | H8 | 119.6° | 119.2° |
| C25 | N16 | C15 | H9 | 119.9° | 119.2° |
| C25 | N16 | C17 | H10 | 19.8° | 54.3° |
| C13 | C14 | C27 | C10 | 0.2° | 0.5° |
| C13 | C14 | C27 | C15 | 179.9° | 179.6° |
| C13 | C14 | C15 | N16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H7 | 179.7° | 180.0° |
| C13 | C14 | C15 | H8 | 119.6° | 119.2° |
| C13 | C14 | C15 | H9 | 119.8° | 119.3° |
| C13 | C14 | C27 | H15 | 179.8° | 179.8° |
| C10 | N01 | C02 | H16 | 180.0° | 180.0° |
| N01 | C10 | C27 | C14 | 179.8° | 179.7° |
| C10 | N01 | C02 | C04 | 179.8° | 175.3° |
| C10 | N01 | C02 | O03 | 0.2° | 4.3° |
| N01 | C10 | C11 | H6 | 0.3° | 0.0° |
| N01 | C10 | C27 | H15 | 0.2° | 0.0° |
| C27 | C10 | N01 | C02 | 60.6° | 144.7° |
| C10 | C27 | C14 | H15 | 180.0° | 179.7° |
| C10 | C27 | C14 | C15 | 179.9° | 179.8° |
| C27 | C10 | C11 | H6 | 179.9° | 179.8° |
| C27 | C10 | N01 | H16 | 119.4° | 35.3° |
| N01 | C02 | C04 | C09 | 86.4° | 0.0° |
| N01 | C02 | C04 | O03 | 180.0° | 179.6° |
| N01 | C02 | C04 | C05 | 93.3° | 179.7° |
| C27 | C14 | C15 | N16 | 180.0° | 179.6° |
| C27 | C14 | C15 | H8 | 60.3° | 60.5° |
| C27 | C14 | C15 | H9 | 60.2° | 61.0° |
| C14 | C15 | N16 | C17 | 179.8° | 180.0° |
| C14 | C15 | N16 | H8 | 119.8° | 119.2° |
| C14 | C15 | N16 | H9 | 119.7° | 119.3° |
| C14 | C15 | H8 | H9 | 120.8° | 121.5° |
| C15 | C14 | C27 | H15 | 0.1° | 0.1° |
| N16 | C17 | C23 | O24 | 15.1° | 89.2° |
| N16 | C17 | C23 | C18 | 117.8° | 120.0° |
| N16 | C17 | C23 | H10 | 119.2° | 120.2° |
| N16 | C17 | C18 | H10 | 123.1° | 120.2° |
| N16 | C17 | C23 | N22 | 164.4° | 90.8° |
| N16 | C17 | C18 | C19 | 179.1° | 64.3° |
| C17 | N16 | C15 | H8 | 60.4° | 60.9° |
| C17 | N16 | C15 | H9 | 60.1° | 60.7° |
| N16 | C17 | C18 | H11 | 58.8° | 55.4° |
| N16 | C17 | C18 | H12 | 60.6° | 176.0° |
| C15 | N16 | C17 | C23 | 81.4° | 5.6° |
| C15 | N16 | C17 | C18 | 37.3° | 114.1° |
| N16 | C15 | H8 | H9 | 120.8° | 121.7° |
| C15 | N16 | C17 | H10 | 160.1° | 125.8° |
| C08 | C09 | C04 | H5 | 180.0° | 179.5° |
| C09 | C08 | C07 | H4 | 180.0° | 179.7° |
| C08 | C09 | C04 | C02 | 180.0° | 179.7° |
| C08 | C09 | C04 | C05 | 0.3° | 0.6° |
| C09 | C08 | C07 | C06 | 0.2° | 0.2° |
| C09 | C08 | C07 | H3 | 179.8° | 179.7° |
| C04 | C09 | C08 | C07 | 0.1° | 0.5° |
| C09 | C04 | C02 | C05 | 179.7° | 179.7° |
| C09 | C04 | C02 | O03 | 93.6° | 179.7° |
| C09 | C04 | C05 | C06 | 0.3° | 0.2° |
| C09 | C04 | C05 | H1 | 179.7° | 179.8° |
| C04 | C09 | C08 | H4 | 179.9° | 179.7° |
| O24 | C23 | C17 | N22 | 179.5° | 180.0° |
| O24 | C23 | C17 | C18 | 132.9° | 150.9° |
| O24 | C23 | N22 | C20 | 163.9° | 179.4° |
| O24 | C23 | C17 | H10 | 104.1° | 31.0° |
| O24 | C23 | N22 | H17 | 16.1° | 0.5° |
| C08 | C07 | C06 | H3 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.2° | 0.1° |
| C08 | C07 | C06 | H2 | 179.8° | 180.0° |
| C07 | C08 | C09 | H5 | 179.9° | 180.0° |
| C23 | C17 | C18 | H10 | 122.6° | 119.9° |
| C17 | C23 | N22 | C20 | 15.7° | 0.6° |
| C23 | C17 | C18 | C19 | 64.8° | 55.7° |
| C23 | C17 | C18 | H11 | 55.5° | 175.4° |
| C23 | C17 | C18 | H12 | 174.9° | 64.1° |
| C17 | C23 | N22 | H17 | 164.4° | 179.4° |
| C18 | C17 | C23 | N22 | 46.6° | 29.2° |
| C17 | C18 | C19 | H11 | 120.3° | 119.7° |
| C17 | C18 | C19 | H12 | 120.3° | 119.8° |
| C17 | C18 | C19 | C20 | 50.1° | 55.7° |
| C17 | C18 | H11 | H12 | 119.2° | 120.5° |
| C17 | C18 | C19 | H13 | 171.0° | 64.3° |
| C17 | C18 | C19 | H14 | 70.9° | 175.6° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C02 | C04 | C05 | H1 | 0.0° | 0.1° |
| C02 | C04 | C09 | H5 | 0.0° | 0.2° |
| C04 | C02 | N01 | H16 | 0.2° | 4.7° |
| O03 | C02 | C04 | C05 | 86.7° | 0.0° |
| O03 | C02 | N01 | H16 | 179.8° | 175.6° |
| C23 | N22 | C20 | H17 | 180.0° | 179.9° |
| C23 | N22 | C20 | C19 | 1.3° | 0.6° |
| C23 | N22 | C20 | O21 | 179.8° | 179.4° |
| N22 | C23 | C17 | H10 | 76.4° | 149.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C04 | C05 | C06 | H1 | 180.0° | 180.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C05 | C04 | C09 | H5 | 179.7° | 180.0° |
| N22 | C20 | C19 | C18 | 18.1° | 29.2° |
| N22 | C20 | C19 | O21 | 178.9° | 179.9° |
| N22 | C20 | C19 | H13 | 139.0° | 90.8° |
| N22 | C20 | C19 | H14 | 102.8° | 149.0° |
| C07 | C06 | C05 | H2 | 180.0° | 179.9° |
| C07 | C06 | C05 | H1 | 180.0° | 179.9° |
| C06 | C07 | C08 | H4 | 179.8° | 180.0° |
| C18 | C19 | C20 | H13 | 121.0° | 119.9° |
| C18 | C19 | C20 | H14 | 120.9° | 119.9° |
| C18 | C19 | C20 | O21 | 163.0° | 150.9° |
| C19 | C18 | C17 | H10 | 57.9° | 175.5° |
| C19 | C18 | H11 | H12 | 119.2° | 120.4° |
| C18 | C19 | H13 | H14 | 117.1° | 120.1° |
| C05 | C06 | C07 | H3 | 179.8° | 180.0° |
| C20 | C19 | C18 | H11 | 70.2° | 175.4° |
| C20 | C19 | C18 | H12 | 170.3° | 64.1° |
| C20 | C19 | H13 | H14 | 117.1° | 120.2° |
| C19 | C20 | N22 | H17 | 178.7° | 179.4° |
| O21 | C20 | C19 | H13 | 42.1° | 89.1° |
| O21 | C20 | C19 | H14 | 76.1° | 31.0° |
| O21 | C20 | N22 | H17 | 0.2° | 0.5° |
| H1 | C05 | C06 | H2 | 0.0° | 0.0° |
| H2 | C06 | C07 | H3 | 0.2° | 0.1° |
| H3 | C07 | C08 | H4 | 0.2° | 0.0° |
| H4 | C08 | C09 | H5 | 0.1° | 0.2° |
| H6 | C11 | C12 | H7 | 0.2° | 0.0° |
| H10 | C17 | C18 | H11 | 178.1° | 64.8° |
| H10 | C17 | C18 | H12 | 62.4° | 55.8° |
| H11 | C18 | C19 | H13 | 50.7° | 55.4° |
| H11 | C18 | C19 | H14 | 168.9° | 64.7° |
| H12 | C18 | C19 | H13 | 68.7° | 175.9° |
| H12 | C18 | C19 | H14 | 49.4° | 55.9° |
