A1H0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.41Å | Aromatic |
| C09 | C14 | doub | 1.42Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C05 | C06 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.40Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C02 | N15 | sing | 1.35Å | 1.45Å | |
| O04 | C03 | sing | 1.43Å | 1.40Å | |
| N15 | C16 | sing | 1.39Å | 1.45Å | |
| O24 | C23 | doub | 1.21Å | 1.26Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | O25 | sing | 1.35Å | 1.26Å | |
| C23 | C22 | sing | 1.47Å | 1.53Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.78Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| O25 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.1° | 120.9° |
| C11 | C10 | C09 | 120.0° | 119.7° |
| C11 | C10 | H1 | 120.0° | 120.2° |
| C10 | C11 | H11 | 120.0° | 119.6° |
| C11 | C12 | C13 | 120.0° | 121.0° |
| C12 | C11 | H11 | 119.9° | 119.5° |
| C11 | C12 | H12 | 120.0° | 119.5° |
| C10 | C09 | C08 | 120.1° | 121.3° |
| C10 | C09 | C14 | 119.9° | 119.3° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C12 | C13 | C14 | 120.0° | 119.6° |
| C12 | C13 | H2 | 120.0° | 120.2° |
| C13 | C12 | H12 | 120.0° | 119.5° |
| C08 | C09 | C14 | 120.0° | 119.4° |
| C09 | C08 | C07 | 120.0° | 119.8° |
| C09 | C08 | H10 | 120.0° | 120.1° |
| C09 | C14 | C13 | 120.0° | 119.4° |
| C09 | C14 | C05 | 120.0° | 119.3° |
| C08 | C07 | C06 | 120.0° | 121.0° |
| C08 | C07 | H9 | 120.0° | 119.5° |
| C07 | C08 | H10 | 120.0° | 120.1° |
| C13 | C14 | C05 | 120.1° | 121.3° |
| C14 | C13 | H2 | 120.0° | 120.2° |
| C14 | C05 | C06 | 120.0° | 119.6° |
| C14 | C05 | O04 | 120.1° | 120.2° |
| C07 | C06 | C05 | 120.1° | 120.9° |
| C07 | C06 | H8 | 120.0° | 119.5° |
| C06 | C07 | H9 | 120.0° | 119.5° |
| O01 | C02 | C03 | 120.0° | 120.0° |
| O01 | C02 | N15 | 119.9° | 120.0° |
| C06 | C05 | O04 | 120.0° | 120.2° |
| C05 | C06 | H8 | 120.0° | 119.6° |
| C05 | O04 | C03 | 114.1° | 117.0° |
| C03 | C02 | N15 | 120.1° | 120.0° |
| C02 | C03 | O04 | 108.5° | 109.5° |
| C02 | C03 | H6 | 109.7° | 109.4° |
| C02 | C03 | H7 | 109.7° | 109.4° |
| C02 | N15 | C16 | 120.1° | 120.1° |
| C02 | N15 | H13 | 119.9° | 120.0° |
| O04 | C03 | H6 | 109.7° | 109.5° |
| O04 | C03 | H7 | 109.7° | 109.5° |
| N15 | C16 | C17 | 119.9° | 120.1° |
| N15 | C16 | C22 | 120.1° | 120.2° |
| C16 | N15 | H13 | 120.0° | 120.0° |
| O24 | C23 | O25 | 120.0° | 120.0° |
| O24 | C23 | C22 | 120.0° | 120.0° |
| C17 | C16 | C22 | 120.0° | 119.7° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H3 | 119.9° | 120.0° |
| C16 | C22 | C23 | 120.1° | 120.2° |
| C16 | C22 | C21 | 120.0° | 119.6° |
| O25 | C23 | C22 | 120.0° | 120.0° |
| C23 | O25 | H14 | 109.5° | 117.0° |
| C23 | C22 | C21 | 119.9° | 120.2° |
| C17 | C18 | C20 | 119.9° | 120.4° |
| C17 | C18 | CL19 | 120.0° | 119.8° |
| C18 | C17 | H3 | 120.0° | 120.0° |
| C22 | C21 | C20 | 120.1° | 120.0° |
| C22 | C21 | H5 | 120.0° | 120.0° |
| C20 | C18 | CL19 | 120.0° | 119.8° |
| C18 | C20 | C21 | 120.0° | 120.3° |
| C18 | C20 | H4 | 120.0° | 119.8° |
| C21 | C20 | H4 | 120.0° | 119.9° |
| C20 | C21 | H5 | 119.9° | 120.0° |
| H6 | C03 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C09 | C08 | 180.0° | 179.8° |
| C11 | C10 | C09 | C14 | 0.0° | 0.3° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C12 | C13 | H2 | 179.9° | 179.8° |
| C10 | C09 | C08 | C14 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 180.0° | 178.9° |
| C10 | C09 | C14 | C13 | 0.0° | 0.5° |
| C10 | C09 | C14 | C05 | 180.0° | 179.9° |
| C10 | C09 | C08 | H10 | 0.0° | 0.4° |
| C09 | C10 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | C09 | 0.1° | 0.5° |
| C12 | C13 | C14 | H2 | 180.0° | 179.4° |
| C12 | C13 | C14 | C05 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C09 | C08 | C07 | H10 | 180.0° | 178.5° |
| C08 | C09 | C14 | C13 | 179.9° | 179.5° |
| C08 | C09 | C14 | C05 | 0.0° | 0.0° |
| C09 | C08 | C07 | C06 | 0.0° | 1.5° |
| C08 | C09 | C10 | H1 | 0.0° | 0.1° |
| C09 | C08 | C07 | H9 | 180.0° | 179.5° |
| C14 | C09 | C08 | C07 | 0.0° | 1.0° |
| C09 | C14 | C13 | C05 | 179.9° | 179.5° |
| C09 | C14 | C05 | C06 | 0.0° | 0.5° |
| C09 | C14 | C05 | O04 | 180.0° | 179.5° |
| C14 | C09 | C10 | H1 | 180.0° | 179.9° |
| C09 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C09 | C08 | H10 | 179.9° | 179.5° |
| C08 | C07 | C06 | H9 | 180.0° | 179.0° |
| C08 | C07 | C06 | C05 | 0.0° | 1.0° |
| C08 | C07 | C06 | H8 | 180.0° | 178.9° |
| C13 | C14 | C05 | C06 | 180.0° | 180.0° |
| C13 | C14 | C05 | O04 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.8° |
| C14 | C05 | C06 | C07 | 0.0° | 0.1° |
| C14 | C05 | C06 | O04 | 180.0° | 180.0° |
| C14 | C05 | O04 | C03 | 73.4° | 180.0° |
| C05 | C14 | C13 | H2 | 0.0° | 0.5° |
| C14 | C05 | C06 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | H8 | 180.0° | 179.9° |
| C07 | C06 | C05 | O04 | 180.0° | 180.0° |
| C06 | C07 | C08 | H10 | 179.9° | 180.0° |
| O01 | C02 | C03 | N15 | 180.0° | 180.0° |
| O01 | C02 | C03 | O04 | 74.2° | 0.0° |
| O01 | C02 | N15 | C16 | 180.0° | 5.4° |
| O01 | C02 | C03 | H6 | 45.6° | 120.1° |
| O01 | C02 | C03 | H7 | 165.9° | 120.0° |
| O01 | C02 | N15 | H13 | 0.0° | 174.6° |
| C06 | C05 | O04 | C03 | 106.7° | 0.1° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C05 | O04 | C03 | C02 | 51.0° | 180.0° |
| C05 | O04 | C03 | H6 | 68.8° | 60.0° |
| C05 | O04 | C03 | H7 | 170.9° | 60.1° |
| O04 | C05 | C06 | H8 | 0.0° | 0.1° |
| C02 | C03 | O04 | H6 | 119.8° | 120.0° |
| C02 | C03 | O04 | H7 | 119.8° | 120.0° |
| C03 | C02 | N15 | C16 | 0.1° | 174.5° |
| C02 | C03 | H6 | H7 | 120.4° | 119.9° |
| C03 | C02 | N15 | H13 | 179.9° | 5.5° |
| N15 | C02 | C03 | O04 | 105.8° | 179.9° |
| C02 | N15 | C16 | H13 | 180.0° | 180.0° |
| C02 | N15 | C16 | C17 | 61.1° | 42.9° |
| C02 | N15 | C16 | C22 | 119.0° | 137.0° |
| N15 | C02 | C03 | H6 | 134.3° | 60.0° |
| N15 | C02 | C03 | H7 | 14.0° | 60.0° |
| O04 | C03 | H6 | H7 | 120.5° | 120.0° |
| N15 | C16 | C17 | C22 | 179.9° | 179.9° |
| N15 | C16 | C22 | C23 | 0.1° | 0.2° |
| N15 | C16 | C17 | C18 | 179.9° | 179.9° |
| N15 | C16 | C22 | C21 | 180.0° | 179.4° |
| N15 | C16 | C17 | H3 | 0.1° | 0.3° |
| O24 | C23 | C22 | C16 | 91.5° | 0.8° |
| O24 | C23 | O25 | C22 | 179.9° | 179.9° |
| O24 | C23 | C22 | C21 | 88.4° | 178.4° |
| O24 | C23 | O25 | H14 | 0.0° | 0.1° |
| C17 | C16 | C22 | C23 | 180.0° | 179.7° |
| C16 | C17 | C18 | H3 | 180.0° | 179.8° |
| C17 | C16 | C22 | C21 | 0.1° | 0.5° |
| C16 | C17 | C18 | C20 | 0.0° | 0.3° |
| C16 | C17 | C18 | CL19 | 180.0° | 179.7° |
| C17 | C16 | N15 | H13 | 118.9° | 137.1° |
| C16 | C22 | C23 | O25 | 88.6° | 179.2° |
| C16 | C22 | C23 | C21 | 180.0° | 179.2° |
| C22 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C22 | C21 | C20 | 0.0° | 0.8° |
| C22 | C16 | C17 | H3 | 180.0° | 179.8° |
| C16 | C22 | C21 | H5 | 180.0° | 179.8° |
| C22 | C16 | N15 | H13 | 61.0° | 43.0° |
| O25 | C23 | C22 | C21 | 91.5° | 1.5° |
| C23 | C22 | C21 | C20 | 180.0° | 180.0° |
| C23 | C22 | C21 | H5 | 0.0° | 0.6° |
| C22 | C23 | O25 | H14 | 179.9° | 180.0° |
| C17 | C18 | C20 | CL19 | 179.9° | 179.9° |
| C17 | C18 | C20 | C21 | 0.1° | 0.0° |
| C17 | C18 | C20 | H4 | 179.9° | 180.0° |
| C22 | C21 | C20 | C18 | 0.0° | 0.5° |
| C22 | C21 | C20 | H5 | 180.0° | 179.4° |
| C22 | C21 | C20 | H4 | 179.9° | 179.4° |
| C18 | C20 | C21 | H4 | 180.0° | 180.0° |
| C20 | C18 | C17 | H3 | 180.0° | 180.0° |
| C18 | C20 | C21 | H5 | 180.0° | 180.0° |
| CL19 | C18 | C20 | C21 | 180.0° | 180.0° |
| CL19 | C18 | C17 | H3 | 0.0° | 0.1° |
| CL19 | C18 | C20 | H4 | 0.0° | 0.0° |
| H1 | C10 | C11 | H11 | 0.0° | 0.4° |
| H2 | C13 | C12 | H12 | 0.1° | 0.3° |
| H4 | C20 | C21 | H5 | 0.1° | 0.0° |
| H8 | C06 | C07 | H9 | 0.0° | 0.0° |
| H9 | C07 | C08 | H10 | 0.1° | 1.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
