A1C1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.35Å | 1.27Å | |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| C04 | C02 | sing | 1.47Å | 1.52Å | |
| C05 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C08 | sing | 1.48Å | 1.52Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | N12 | sing | 1.38Å | 1.33Å | Aromatic |
| C06 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 121.4° | 120.0° |
| O01 | C02 | C04 | 119.3° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| O03 | C02 | C04 | 119.4° | 120.1° |
| C02 | C04 | C05 | 123.1° | 125.4° |
| C02 | C04 | N12 | 127.4° | 125.5° |
| C04 | C05 | C06 | 105.9° | 107.7° |
| C05 | C04 | N12 | 109.6° | 109.1° |
| C04 | C05 | H051 | 127.1° | 126.1° |
| C05 | C06 | C07 | 132.3° | 133.3° |
| C05 | C06 | C11 | 107.0° | 107.0° |
| C06 | C05 | H051 | 127.0° | 126.2° |
| C06 | C07 | C08 | 119.6° | 119.5° |
| C07 | C06 | C11 | 120.8° | 119.7° |
| C06 | C07 | H071 | 120.2° | 120.2° |
| C07 | C08 | C09 | 120.3° | 120.2° |
| C07 | C08 | C13 | 118.9° | 119.9° |
| C08 | C07 | H071 | 120.2° | 120.3° |
| C09 | C10 | C11 | 119.2° | 120.2° |
| C10 | C09 | C08 | 120.4° | 120.7° |
| C09 | C10 | H101 | 120.4° | 119.9° |
| C10 | C09 | H091 | 119.8° | 119.6° |
| C10 | C11 | N12 | 132.4° | 132.9° |
| C10 | C11 | C06 | 119.7° | 119.7° |
| C11 | C10 | H101 | 120.4° | 119.9° |
| C11 | N12 | C04 | 109.7° | 108.8° |
| N12 | C11 | C06 | 107.9° | 107.4° |
| C11 | N12 | H121 | 125.2° | 125.6° |
| C09 | C08 | C13 | 120.7° | 119.9° |
| C08 | C09 | H091 | 119.8° | 119.7° |
| C08 | C13 | C14 | 120.1° | 120.1° |
| C08 | C13 | C18 | 119.4° | 120.2° |
| C13 | C14 | C15 | 119.6° | 119.9° |
| C14 | C13 | C18 | 120.5° | 119.7° |
| C13 | C14 | H141 | 120.2° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.2° |
| C16 | C15 | H151 | 119.9° | 119.9° |
| C15 | C16 | H161 | 119.9° | 119.8° |
| C16 | C17 | C18 | 119.5° | 120.1° |
| C16 | C17 | H171 | 120.2° | 119.9° |
| C17 | C16 | H161 | 119.9° | 119.9° |
| C17 | C18 | C13 | 120.0° | 119.9° |
| C18 | C17 | H171 | 120.3° | 120.0° |
| C17 | C18 | H181 | 120.0° | 120.1° |
| C04 | N12 | H121 | 125.1° | 125.5° |
| C13 | C18 | H181 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.2° | 180.0° |
| O01 | C02 | C04 | C05 | 81.7° | 179.9° |
| O01 | C02 | C04 | N12 | 96.8° | 0.1° |
| O03 | C02 | C04 | C05 | 97.5° | 0.0° |
| O03 | C02 | C04 | N12 | 84.0° | 179.9° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| C02 | C04 | C05 | N12 | 178.7° | 179.9° |
| C02 | C04 | C05 | C06 | 179.1° | 179.9° |
| C02 | C04 | N12 | C11 | 179.1° | 179.9° |
| C02 | C04 | N12 | H121 | 0.9° | 0.0° |
| C02 | C04 | C05 | H051 | 0.9° | 0.1° |
| C04 | C02 | O01 | H1 | 179.2° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C05 | C04 | N12 | C11 | 0.5° | 0.0° |
| C04 | C05 | C06 | C11 | 0.1° | 0.0° |
| C05 | C04 | N12 | H121 | 179.6° | 179.9° |
| C05 | C06 | C07 | C11 | 179.8° | 180.0° |
| C05 | C06 | C07 | C08 | 179.3° | 179.7° |
| C05 | C06 | C11 | C10 | 179.9° | 180.0° |
| C05 | C06 | C11 | N12 | 0.2° | 0.0° |
| C06 | C05 | C04 | N12 | 0.3° | 0.0° |
| C05 | C06 | C07 | H071 | 0.7° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C07 | C06 | C11 | C10 | 0.3° | 0.0° |
| C07 | C06 | C11 | N12 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.7° | 0.6° |
| C06 | C07 | C08 | C13 | 178.2° | 180.0° |
| C07 | C06 | C05 | H051 | 0.3° | 0.0° |
| C07 | C08 | C09 | C10 | 1.9° | 0.6° |
| C07 | C08 | C09 | C13 | 176.5° | 179.4° |
| C07 | C08 | C13 | C14 | 156.7° | 0.2° |
| C08 | C07 | C06 | C11 | 0.9° | 0.3° |
| C07 | C08 | C13 | C18 | 25.5° | 180.0° |
| C07 | C08 | C09 | H091 | 178.1° | 179.5° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | N12 | 179.9° | 180.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 178.4° | 180.0° |
| C09 | C10 | C11 | C06 | 0.5° | 0.0° |
| C10 | C11 | N12 | C06 | 179.6° | 180.0° |
| C11 | C10 | C09 | C08 | 1.2° | 0.3° |
| C10 | C11 | N12 | C04 | 180.0° | 180.0° |
| C10 | C11 | N12 | H121 | 0.0° | 0.1° |
| C11 | C10 | C09 | H091 | 178.8° | 179.7° |
| C11 | N12 | C04 | H121 | 180.0° | 180.0° |
| N12 | C11 | C10 | H101 | 0.0° | 0.2° |
| C09 | C08 | C13 | C14 | 26.8° | 179.7° |
| C09 | C08 | C13 | C18 | 151.1° | 0.6° |
| C08 | C09 | C10 | H101 | 178.8° | 180.0° |
| C09 | C08 | C07 | H071 | 178.3° | 179.7° |
| C08 | C13 | C14 | C18 | 177.8° | 179.8° |
| C08 | C13 | C14 | C15 | 178.3° | 179.9° |
| C08 | C13 | C18 | C17 | 178.2° | 180.0° |
| C13 | C08 | C07 | H071 | 1.8° | 0.2° |
| C13 | C08 | C09 | H091 | 1.6° | 0.0° |
| C08 | C13 | C14 | H141 | 1.7° | 0.0° |
| C08 | C13 | C18 | H181 | 1.8° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.2° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| C14 | C13 | C18 | H181 | 179.7° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C15 | C14 | C13 | C18 | 0.5° | 0.3° |
| C14 | C15 | C16 | H161 | 179.7° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C15 | C14 | H141 | 179.5° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.2° | 0.0° |
| C17 | C16 | C15 | H151 | 179.7° | 179.7° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C17 | C18 | C13 | H181 | 180.0° | 179.9° |
| C18 | C17 | C16 | H161 | 179.8° | 179.7° |
| C04 | N12 | C11 | C06 | 0.4° | 0.0° |
| N12 | C04 | C05 | H051 | 179.7° | 180.0° |
| C06 | C11 | C10 | H101 | 179.5° | 179.8° |
| C06 | C11 | N12 | H121 | 179.6° | 179.9° |
| C11 | C06 | C05 | H051 | 179.9° | 180.0° |
| C11 | C06 | C07 | H071 | 179.1° | 179.9° |
| C13 | C18 | C17 | H171 | 179.8° | 179.8° |
| C18 | C13 | C14 | H141 | 179.5° | 179.8° |
| H101 | C10 | C09 | H091 | 1.2° | 0.0° |
| H151 | C15 | C14 | H141 | 0.4° | 0.0° |
| H151 | C15 | C16 | H161 | 0.3° | 0.3° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.2° | 0.3° |
