A1C6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C02 | sing | 1.47Å | 1.45Å | |
| C04 | N03 | sing | 1.47Å | 1.48Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C04 | sing | 1.51Å | 1.53Å | |
| C17 | C04 | sing | 1.51Å | 1.55Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C23 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| N26 | C25 | sing | 1.32Å | 1.31Å | Aromatic |
| C27 | N26 | doub | 1.32Å | 1.32Å | Aromatic |
| C01 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N03 | C04 | 113.0° | 111.0° |
| N03 | C02 | C01 | 112.3° | 109.4° |
| N03 | C02 | H021 | 108.8° | 109.5° |
| N03 | C02 | H022 | 108.7° | 109.5° |
| C02 | N03 | H031 | 108.6° | 111.0° |
| N03 | C04 | C05 | 109.5° | 109.5° |
| N03 | C04 | C11 | 106.4° | 109.5° |
| N03 | C04 | C17 | 109.3° | 109.4° |
| C04 | N03 | H031 | 108.6° | 111.0° |
| C05 | C06 | C07 | 120.7° | 120.0° |
| C06 | C05 | C04 | 123.0° | 120.0° |
| C06 | C05 | C10 | 118.5° | 120.0° |
| C05 | C06 | H061 | 119.6° | 120.0° |
| C06 | C07 | C08 | 120.2° | 120.0° |
| C07 | C06 | H061 | 119.7° | 120.1° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C07 | C08 | C09 | 119.6° | 120.0° |
| C08 | C07 | H071 | 119.9° | 120.0° |
| C07 | C08 | H081 | 120.2° | 119.9° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | H081 | 120.2° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | C05 | 120.8° | 119.9° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | H101 | 119.6° | 120.0° |
| C05 | C04 | C11 | 109.3° | 109.5° |
| C05 | C04 | C17 | 116.7° | 109.5° |
| C04 | C05 | C10 | 118.5° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | C04 | 119.1° | 120.0° |
| C12 | C11 | C16 | 119.8° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C12 | C13 | H131 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | H131 | 120.0° | 119.9° |
| C13 | C14 | H141 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C14 | C15 | H151 | 120.2° | 120.0° |
| C15 | C16 | C11 | 120.3° | 120.0° |
| C16 | C15 | H151 | 120.2° | 120.0° |
| C15 | C16 | H161 | 119.9° | 120.1° |
| C11 | C04 | C17 | 105.0° | 109.5° |
| C04 | C11 | C16 | 121.1° | 120.0° |
| C04 | C17 | C18 | 118.7° | 120.0° |
| C04 | C17 | C22 | 122.8° | 120.0° |
| C17 | C18 | C19 | 121.0° | 119.9° |
| C18 | C17 | C22 | 118.5° | 120.0° |
| C17 | C18 | H181 | 119.5° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H181 | 119.5° | 120.1° |
| C18 | C19 | H191 | 120.0° | 119.9° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C20 | C19 | H191 | 120.0° | 120.0° |
| C19 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.0° | 119.9° |
| C21 | C20 | H201 | 120.2° | 120.0° |
| C20 | C21 | H211 | 120.0° | 120.0° |
| C21 | C22 | C17 | 120.8° | 120.0° |
| C22 | C21 | H211 | 120.0° | 120.0° |
| C21 | C22 | H221 | 119.6° | 120.0° |
| C02 | C01 | C23 | 120.3° | 120.4° |
| C02 | C01 | C27 | 119.6° | 120.4° |
| C01 | C02 | H021 | 108.8° | 109.5° |
| C01 | C02 | H022 | 108.8° | 109.5° |
| C01 | C23 | C24 | 117.5° | 118.4° |
| C23 | C01 | C27 | 120.1° | 119.2° |
| C01 | C23 | H231 | 121.2° | 120.8° |
| C23 | C24 | C25 | 119.7° | 119.1° |
| C24 | C23 | H231 | 121.2° | 120.8° |
| C23 | C24 | H241 | 120.2° | 120.4° |
| C24 | C25 | N26 | 120.5° | 120.8° |
| C25 | C24 | H241 | 120.2° | 120.4° |
| C24 | C25 | H251 | 119.7° | 119.6° |
| C25 | N26 | C27 | 122.1° | 121.7° |
| N26 | C25 | H251 | 119.8° | 119.6° |
| N26 | C27 | C01 | 120.1° | 120.8° |
| N26 | C27 | H271 | 120.0° | 119.6° |
| C01 | C27 | H271 | 119.9° | 119.6° |
| C05 | C10 | H101 | 119.6° | 120.1° |
| C11 | C16 | H161 | 119.8° | 119.9° |
| C17 | C22 | H221 | 119.6° | 120.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N03 | C04 | H031 | 120.5° | 124.0° |
| C02 | N03 | C04 | C05 | 38.5° | 65.1° |
| C02 | N03 | C04 | C11 | 156.6° | 55.0° |
| C02 | N03 | C04 | C17 | 90.6° | 174.9° |
| N03 | C02 | C01 | H021 | 120.4° | 120.0° |
| N03 | C02 | C01 | H022 | 120.4° | 120.0° |
| N03 | C02 | C01 | C23 | 30.9° | 89.8° |
| N03 | C02 | C01 | C27 | 149.7° | 90.0° |
| N03 | C02 | H021 | H022 | 118.7° | 120.0° |
| N03 | C04 | C05 | C06 | 104.1° | 157.1° |
| N03 | C04 | C05 | C11 | 116.3° | 120.0° |
| N03 | C04 | C05 | C17 | 124.9° | 120.0° |
| N03 | C04 | C11 | C12 | 6.6° | 84.5° |
| N03 | C04 | C11 | C17 | 115.8° | 120.0° |
| N03 | C04 | C17 | C18 | 13.0° | 166.9° |
| C04 | N03 | C02 | C01 | 168.4° | 173.7° |
| N03 | C04 | C05 | C10 | 75.0° | 22.6° |
| N03 | C04 | C11 | C16 | 174.5° | 95.7° |
| N03 | C04 | C17 | C22 | 169.5° | 12.9° |
| C04 | N03 | C02 | H021 | 71.1° | 66.2° |
| C04 | N03 | C02 | H022 | 48.0° | 53.8° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C10 | C09 | 0.5° | 0.6° |
| C06 | C05 | C04 | C10 | 179.1° | 179.7° |
| C06 | C05 | C04 | C11 | 139.6° | 37.1° |
| C06 | C05 | C04 | C17 | 20.8° | 82.9° |
| C05 | C06 | C07 | H071 | 179.8° | 179.9° |
| C06 | C05 | C10 | H101 | 179.5° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C07 | C06 | C05 | C04 | 179.6° | 180.0° |
| C07 | C06 | C05 | C10 | 0.5° | 0.3° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.3° |
| C08 | C07 | C06 | H061 | 179.8° | 180.0° |
| C07 | C08 | C09 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.8° |
| C08 | C09 | C10 | C05 | 0.3° | 0.6° |
| C09 | C08 | C07 | H071 | 180.0° | 179.9° |
| C08 | C09 | C10 | H101 | 179.7° | 179.7° |
| C09 | C10 | C05 | C04 | 179.6° | 179.7° |
| C09 | C10 | C05 | H101 | 180.0° | 179.7° |
| C10 | C09 | C08 | H081 | 180.0° | 179.7° |
| C05 | C04 | C11 | C12 | 124.8° | 35.5° |
| C05 | C04 | C11 | C17 | 125.9° | 120.0° |
| C05 | C04 | C17 | C18 | 138.0° | 46.9° |
| C05 | C04 | C11 | C16 | 56.2° | 144.2° |
| C05 | C04 | C17 | C22 | 44.5° | 132.9° |
| C04 | C05 | C06 | H061 | 0.5° | 0.0° |
| C04 | C05 | C10 | H101 | 0.4° | 0.0° |
| C05 | C04 | N03 | H031 | 159.0° | 58.9° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C16 | C15 | 0.6° | 0.6° |
| C12 | C11 | C04 | C16 | 178.9° | 179.7° |
| C12 | C11 | C04 | C17 | 109.2° | 155.5° |
| C11 | C12 | C13 | H131 | 179.6° | 180.0° |
| C12 | C11 | C16 | H161 | 179.4° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C12 | C11 | C04 | 179.5° | 180.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.3° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C14 | C13 | C12 | H121 | 179.6° | 179.9° |
| C13 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | C11 | 0.4° | 0.5° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C15 | C16 | H161 | 179.6° | 179.8° |
| C15 | C16 | C11 | C04 | 179.5° | 179.7° |
| C15 | C16 | C11 | H161 | 180.0° | 179.7° |
| C16 | C15 | C14 | H141 | 179.8° | 179.7° |
| C11 | C04 | C17 | C18 | 100.9° | 73.1° |
| C11 | C04 | C05 | C10 | 41.3° | 142.6° |
| C11 | C04 | C17 | C22 | 76.7° | 107.1° |
| C04 | C11 | C12 | H121 | 0.5° | 0.0° |
| C04 | C11 | C16 | H161 | 0.5° | 0.0° |
| C11 | C04 | N03 | H031 | 82.9° | 179.0° |
| C04 | C17 | C18 | C22 | 177.6° | 179.8° |
| C04 | C17 | C18 | C19 | 179.3° | 180.0° |
| C04 | C17 | C22 | C21 | 179.2° | 179.7° |
| C17 | C04 | C05 | C10 | 160.2° | 97.4° |
| C17 | C04 | C11 | C16 | 69.7° | 24.2° |
| C04 | C17 | C18 | H181 | 0.7° | 0.0° |
| C04 | C17 | C22 | H221 | 0.8° | 0.0° |
| C17 | C04 | N03 | H031 | 29.9° | 61.1° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C18 | C17 | C22 | C21 | 1.6° | 0.6° |
| C17 | C18 | C19 | H191 | 179.1° | 180.0° |
| C18 | C17 | C22 | H221 | 178.4° | 179.8° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C17 | C22 | 1.6° | 0.3° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C19 | C18 | H181 | 179.2° | 180.0° |
| C19 | C20 | C21 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.8° |
| C20 | C21 | C22 | C17 | 0.8° | 0.6° |
| C21 | C20 | C19 | H191 | 180.0° | 180.0° |
| C20 | C21 | C22 | H221 | 179.2° | 179.8° |
| C21 | C22 | C17 | H221 | 180.0° | 179.6° |
| C22 | C21 | C20 | H201 | 180.0° | 179.7° |
| C02 | C01 | C23 | C27 | 179.4° | 179.8° |
| C02 | C01 | C23 | C24 | 179.8° | 179.8° |
| C02 | C01 | C27 | N26 | 179.8° | 179.8° |
| C01 | C02 | H021 | H022 | 118.8° | 120.0° |
| C02 | C01 | C23 | H231 | 0.2° | 0.3° |
| C02 | C01 | C27 | H271 | 0.2° | 0.1° |
| C01 | C02 | N03 | H031 | 71.0° | 49.7° |
| C01 | C23 | C24 | H231 | 180.0° | 179.9° |
| C01 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C01 | C27 | N26 | 0.4° | 0.0° |
| C23 | C01 | C02 | H021 | 151.3° | 30.2° |
| C23 | C01 | C02 | H022 | 89.6° | 150.3° |
| C01 | C23 | C24 | H241 | 179.7° | 180.0° |
| C23 | C01 | C27 | H271 | 179.6° | 179.7° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | N26 | 0.1° | 0.0° |
| C24 | C23 | C01 | C27 | 0.4° | 0.0° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C24 | C25 | N26 | H251 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H231 | 179.8° | 180.0° |
| C25 | N26 | C27 | C01 | 0.2° | 0.1° |
| N26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | N26 | C27 | H271 | 179.8° | 179.7° |
| N26 | C27 | C01 | H271 | 180.0° | 179.7° |
| C27 | N26 | C25 | H251 | 179.9° | 180.0° |
| C27 | C01 | C02 | H021 | 29.3° | 150.0° |
| C27 | C01 | C02 | H022 | 89.9° | 29.9° |
| C27 | C01 | C23 | H231 | 179.6° | 179.9° |
| C10 | C05 | C06 | H061 | 179.5° | 179.7° |
| C05 | C10 | C09 | H091 | 179.7° | 179.7° |
| C16 | C11 | C12 | H121 | 179.4° | 179.8° |
| C11 | C16 | C15 | H151 | 179.6° | 179.6° |
| C22 | C17 | C18 | H181 | 178.4° | 179.7° |
| C17 | C22 | C21 | H211 | 179.2° | 179.7° |
| H021 | C02 | N03 | H031 | 49.4° | 169.8° |
| H022 | C02 | N03 | H031 | 168.5° | 70.2° |
| H061 | C06 | C07 | H071 | 0.2° | 0.1° |
| H071 | C07 | C08 | H081 | 0.0° | 0.1° |
| H081 | C08 | C09 | H091 | 0.0° | 0.0° |
| H091 | C09 | C10 | H101 | 0.3° | 0.0° |
| H121 | C12 | C13 | H131 | 0.4° | 0.0° |
| H131 | C13 | C14 | H141 | 0.2° | 0.0° |
| H141 | C14 | C15 | H151 | 0.2° | 0.1° |
| H151 | C15 | C16 | H161 | 0.4° | 0.0° |
| H181 | C18 | C19 | H191 | 0.9° | 0.0° |
| H191 | C19 | C20 | H201 | 0.0° | 0.0° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.8° | 0.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
