A1AVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N03 | sing | 1.34Å | 1.41Å | |
| C02 | N21 | sing | 1.34Å | 1.39Å | |
| N03 | C04 | sing | 1.35Å | 1.46Å | |
| N21 | C22 | sing | 1.35Å | 1.43Å | |
| C04 | O20 | doub | 1.21Å | 1.17Å | |
| C04 | C05 | sing | 1.52Å | 1.54Å | |
| C22 | O23 | doub | 1.21Å | 1.14Å | |
| C22 | C05 | sing | 1.52Å | 1.52Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.32Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.32Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.53Å | Aromatic |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 122.8° | 117.6° |
| O01 | C02 | N21 | 117.4° | 117.6° |
| N03 | C02 | N21 | 119.8° | 124.8° |
| C02 | N03 | C04 | 122.4° | 122.0° |
| C02 | N03 | H031 | 118.8° | 119.0° |
| C02 | N21 | C22 | 120.7° | 122.0° |
| C02 | N21 | H211 | 119.6° | 119.0° |
| N03 | C04 | O20 | 117.6° | 121.2° |
| N03 | C04 | C05 | 122.0° | 117.5° |
| C04 | N03 | H031 | 118.8° | 119.0° |
| N21 | C22 | O23 | 114.9° | 121.2° |
| N21 | C22 | C05 | 125.7° | 117.5° |
| C22 | N21 | H211 | 119.7° | 119.0° |
| O20 | C04 | C05 | 120.3° | 121.2° |
| C04 | C05 | C22 | 109.2° | 116.3° |
| C04 | C05 | C06 | 121.0° | 108.2° |
| C04 | C05 | H051 | 104.7° | 108.1° |
| O23 | C22 | C05 | 119.2° | 121.3° |
| C22 | C05 | C06 | 110.8° | 108.1° |
| C22 | C05 | H051 | 104.9° | 107.9° |
| C05 | C06 | C14 | 111.0° | 109.5° |
| C06 | C05 | H051 | 104.8° | 108.0° |
| C05 | C06 | H1 | 109.1° | 109.4° |
| C05 | C06 | H061 | 109.1° | 109.4° |
| C06 | C14 | C15 | 123.7° | 120.0° |
| C06 | C14 | C19 | 116.6° | 120.0° |
| C14 | C06 | H1 | 109.1° | 109.5° |
| C14 | C06 | H061 | 109.1° | 109.5° |
| C15 | C14 | C19 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H151 | 120.2° | 120.0° |
| C14 | C19 | C18 | 120.2° | 120.0° |
| C14 | C19 | H191 | 119.9° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C16 | C15 | H151 | 120.2° | 120.0° |
| C15 | C16 | H161 | 119.5° | 120.1° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C19 | C18 | H181 | 119.9° | 120.0° |
| C18 | C19 | H191 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C17 | C16 | H161 | 119.5° | 120.0° |
| C16 | C17 | H171 | 120.4° | 120.0° |
| C18 | C17 | H171 | 120.4° | 120.0° |
| C17 | C18 | H181 | 119.8° | 119.9° |
| H1 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | N21 | 178.8° | 179.7° |
| O01 | C02 | N03 | C04 | 178.0° | 179.7° |
| O01 | C02 | N21 | C22 | 178.1° | 179.7° |
| O01 | C02 | N03 | H031 | 2.0° | 0.3° |
| O01 | C02 | N21 | H211 | 1.9° | 0.3° |
| C02 | N03 | C04 | H031 | 180.0° | 179.9° |
| N03 | C02 | N21 | C22 | 0.8° | 0.0° |
| C02 | N03 | C04 | O20 | 179.1° | 180.0° |
| C02 | N03 | C04 | C05 | 3.1° | 0.0° |
| N03 | C02 | N21 | H211 | 179.2° | 180.0° |
| N21 | C02 | N03 | C04 | 0.8° | 0.0° |
| C02 | N21 | C22 | H211 | 180.0° | 180.0° |
| C02 | N21 | C22 | O23 | 178.7° | 180.0° |
| C02 | N21 | C22 | C05 | 3.3° | 0.0° |
| N21 | C02 | N03 | H031 | 179.2° | 180.0° |
| N03 | C04 | O20 | C05 | 176.1° | 179.9° |
| N03 | C04 | C05 | C22 | 4.7° | 0.0° |
| N03 | C04 | C05 | C06 | 135.1° | 121.8° |
| N03 | C04 | C05 | H051 | 107.1° | 121.5° |
| N21 | C22 | C05 | C04 | 4.9° | 0.0° |
| N21 | C22 | O23 | C05 | 175.8° | 180.0° |
| N21 | C22 | C05 | C06 | 140.6° | 121.8° |
| N21 | C22 | C05 | H051 | 106.8° | 121.6° |
| O20 | C04 | C05 | C22 | 179.4° | 180.0° |
| O20 | C04 | C05 | C06 | 49.1° | 58.3° |
| O20 | C04 | C05 | H051 | 68.7° | 58.5° |
| O20 | C04 | N03 | H031 | 0.9° | 0.1° |
| C04 | C05 | C22 | O23 | 179.8° | 180.0° |
| C04 | C05 | C22 | C06 | 135.7° | 121.8° |
| C04 | C05 | C22 | H051 | 111.8° | 121.6° |
| C04 | C05 | C06 | H051 | 117.7° | 116.8° |
| C04 | C05 | C06 | C14 | 97.0° | 175.0° |
| C04 | C05 | C06 | H1 | 142.8° | 64.9° |
| C04 | C05 | C06 | H061 | 23.2° | 55.0° |
| C05 | C04 | N03 | H031 | 176.9° | 179.9° |
| O23 | C22 | C05 | C06 | 44.1° | 58.2° |
| O23 | C22 | C05 | H051 | 68.5° | 58.4° |
| O23 | C22 | N21 | H211 | 1.2° | 0.1° |
| C22 | C05 | C06 | H051 | 112.6° | 116.5° |
| C22 | C05 | C06 | C14 | 133.4° | 58.3° |
| C22 | C05 | C06 | H1 | 13.1° | 61.7° |
| C22 | C05 | C06 | H061 | 106.4° | 178.4° |
| C05 | C22 | N21 | H211 | 176.7° | 180.0° |
| C05 | C06 | C14 | H1 | 120.2° | 120.0° |
| C05 | C06 | C14 | H061 | 120.2° | 120.0° |
| C05 | C06 | C14 | C15 | 60.1° | 90.0° |
| C05 | C06 | C14 | C19 | 118.8° | 90.3° |
| C05 | C06 | H1 | H061 | 119.3° | 119.9° |
| C06 | C14 | C15 | C19 | 178.8° | 179.7° |
| C06 | C14 | C15 | C16 | 179.4° | 180.0° |
| C06 | C14 | C19 | C18 | 179.7° | 179.8° |
| C14 | C06 | C05 | H051 | 20.8° | 58.2° |
| C14 | C06 | H1 | H061 | 119.3° | 120.1° |
| C06 | C14 | C15 | H151 | 0.6° | 0.1° |
| C06 | C14 | C19 | H191 | 0.3° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.8° | 0.5° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C06 | H1 | 179.7° | 30.0° |
| C15 | C14 | C06 | H061 | 60.2° | 150.0° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| C15 | C14 | C19 | H191 | 179.2° | 179.7° |
| C19 | C14 | C15 | C16 | 0.6° | 0.3° |
| C14 | C19 | C18 | H191 | 180.0° | 179.8° |
| C14 | C19 | C18 | C17 | 0.6° | 0.5° |
| C19 | C14 | C06 | H1 | 1.5° | 149.7° |
| C19 | C14 | C06 | H061 | 121.0° | 29.7° |
| C19 | C14 | C15 | H151 | 179.4° | 179.8° |
| C14 | C19 | C18 | H181 | 179.4° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C19 | C18 | C17 | H181 | 180.0° | 179.8° |
| C19 | C18 | C17 | H171 | 179.8° | 179.8° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C17 | C16 | C15 | H151 | 179.8° | 180.0° |
| C16 | C17 | C18 | H181 | 179.8° | 179.9° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| C17 | C18 | C19 | H191 | 179.4° | 179.8° |
| H051 | C05 | C06 | H1 | 99.5° | 178.2° |
| H051 | C05 | C06 | H061 | 141.0° | 61.8° |
| H151 | C15 | C16 | H161 | 0.2° | 0.0° |
| H161 | C16 | C17 | H171 | 0.1° | 0.1° |
| H171 | C17 | C18 | H181 | 0.2° | 0.0° |
| H181 | C18 | C19 | H191 | 0.6° | 0.1° |
