AUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C04 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C02 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C04 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C08 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | O1 | sing | 1.35Å | 1.31Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C05 | N01 | sing | 1.47Å | 1.45Å | |
| N01 | C06 | sing | 1.39Å | 1.38Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| O01 | C11 | doub | 1.21Å | 1.23Å | |
| C02 | C03 | doub | 1.33Å | 1.35Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | sing | 1.51Å | 1.50Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H05A | sing | 1.09Å | 1.10Å | |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.48Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | S | C04 | 91.3° | 91.0° |
| S | C03 | C02 | 112.7° | 109.6° |
| S | C03 | H03 | 123.6° | 125.2° |
| S | C04 | C1 | 111.1° | 109.6° |
| S | C04 | C05 | 123.1° | 125.2° |
| C02 | C1 | C04 | 114.0° | 114.9° |
| C02 | C1 | H1 | 123.0° | 122.5° |
| C1 | C02 | C01 | 124.1° | 122.5° |
| C1 | C02 | C03 | 111.0° | 114.9° |
| C04 | C1 | H1 | 123.0° | 122.5° |
| C1 | C04 | C05 | 125.8° | 125.2° |
| C07 | N1 | C08 | 117.5° | 122.2° |
| N1 | C07 | C06 | 123.8° | 120.7° |
| N1 | C07 | H07 | 118.1° | 119.6° |
| N1 | C08 | C09 | 124.1° | 121.1° |
| N1 | C08 | H08 | 117.9° | 119.5° |
| C11 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C11 | O01 | 123.7° | 120.0° |
| O1 | C11 | C10 | 114.4° | 120.0° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.4° |
| C02 | C01 | H01B | 109.4° | 109.5° |
| C01 | C02 | C03 | 125.0° | 122.5° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| C05 | N01 | C06 | 122.7° | 120.0° |
| C05 | N01 | HN01 | 106.1° | 120.0° |
| N01 | C05 | C04 | 112.9° | 109.5° |
| N01 | C05 | H05 | 108.6° | 109.5° |
| N01 | C05 | H05A | 108.6° | 109.5° |
| C06 | N01 | HN01 | 106.1° | 120.0° |
| N01 | C06 | C07 | 120.5° | 120.6° |
| N01 | C06 | C10 | 122.0° | 120.6° |
| O01 | C11 | C10 | 121.9° | 120.0° |
| C02 | C03 | H03 | 123.7° | 125.3° |
| C04 | C05 | H05 | 108.6° | 109.5° |
| C04 | C05 | H05A | 108.6° | 109.5° |
| H05 | C05 | H05A | 109.5° | 109.4° |
| C07 | C06 | C10 | 117.5° | 118.8° |
| C06 | C07 | H07 | 118.1° | 119.7° |
| C06 | C10 | C09 | 118.7° | 118.1° |
| C06 | C10 | C11 | 122.2° | 121.0° |
| C09 | C08 | H08 | 118.0° | 119.4° |
| C08 | C09 | C10 | 118.4° | 119.1° |
| C08 | C09 | H09 | 120.8° | 120.5° |
| C10 | C09 | H09 | 120.8° | 120.4° |
| C09 | C10 | C11 | 119.2° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C03 | C02 | C1 | 0.2° | 0.0° |
| C03 | S | C04 | C1 | 0.4° | 0.0° |
| S | C03 | C02 | C01 | 179.7° | 179.9° |
| S | C03 | C02 | H03 | 180.0° | 180.0° |
| C03 | S | C04 | C05 | 179.8° | 179.9° |
| S | C04 | C1 | C02 | 0.6° | 0.1° |
| S | C04 | C1 | C05 | 179.3° | 180.0° |
| S | C04 | C1 | H1 | 179.4° | 180.0° |
| S | C04 | C05 | N01 | 45.9° | 90.0° |
| C04 | S | C03 | C02 | 0.1° | 0.0° |
| C04 | S | C03 | H03 | 179.9° | 180.0° |
| S | C04 | C05 | H05 | 166.4° | 150.0° |
| S | C04 | C05 | H05A | 74.6° | 30.1° |
| C02 | C1 | C04 | H1 | 180.0° | 180.0° |
| C1 | C02 | C01 | C03 | 179.4° | 179.9° |
| C1 | C02 | C01 | H01 | 89.7° | 90.0° |
| C1 | C02 | C01 | H01A | 150.3° | 150.0° |
| C1 | C02 | C01 | H01B | 30.3° | 30.1° |
| C1 | C02 | C03 | H03 | 179.7° | 179.9° |
| C02 | C1 | C04 | C05 | 180.0° | 179.9° |
| C04 | C1 | C02 | C01 | 180.0° | 180.0° |
| C1 | C04 | C05 | N01 | 134.9° | 90.0° |
| C04 | C1 | C02 | C03 | 0.6° | 0.0° |
| C1 | C04 | C05 | H05 | 14.4° | 30.0° |
| C1 | C04 | C05 | H05A | 104.7° | 150.0° |
| H1 | C1 | C02 | C01 | 0.0° | 0.1° |
| H1 | C1 | C02 | C03 | 179.4° | 180.0° |
| H1 | C1 | C04 | C05 | 0.0° | 0.0° |
| N1 | C07 | C06 | N01 | 179.7° | 179.9° |
| N1 | C07 | C06 | H07 | 180.0° | 180.0° |
| N1 | C07 | C06 | C10 | 0.7° | 0.0° |
| C07 | N1 | C08 | C09 | 0.7° | 0.0° |
| C07 | N1 | C08 | H08 | 179.4° | 179.9° |
| C08 | N1 | C07 | C06 | 0.1° | 0.0° |
| C08 | N1 | C07 | H07 | 179.9° | 180.0° |
| N1 | C08 | C09 | H08 | 180.0° | 180.0° |
| N1 | C08 | C09 | C10 | 0.8° | 0.0° |
| N1 | C08 | C09 | H09 | 179.2° | 180.0° |
| O1 | C11 | O01 | C10 | 179.7° | 180.0° |
| O1 | C11 | C10 | C06 | 159.2° | 174.3° |
| O1 | C11 | C10 | C09 | 21.3° | 5.7° |
| HO1 | O1 | C11 | O01 | 0.0° | 0.0° |
| HO1 | O1 | C11 | C10 | 179.8° | 180.0° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.1° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 0.3° | 0.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | C02 | C03 | 89.7° | 89.9° |
| H01A | C01 | C02 | C03 | 30.3° | 30.0° |
| H01B | C01 | C02 | C03 | 150.3° | 150.0° |
| C05 | N01 | C06 | HN01 | 121.8° | 179.9° |
| N01 | C05 | C04 | H05 | 120.5° | 120.0° |
| N01 | C05 | C04 | H05A | 120.5° | 120.0° |
| N01 | C05 | H05 | H05A | 118.5° | 120.0° |
| C05 | N01 | C06 | C07 | 3.7° | 5.4° |
| C05 | N01 | C06 | C10 | 176.6° | 174.5° |
| C06 | N01 | C05 | C04 | 165.2° | 180.0° |
| C06 | N01 | C05 | H05 | 74.3° | 60.0° |
| C06 | N01 | C05 | H05A | 44.7° | 59.9° |
| N01 | C06 | C07 | C10 | 179.7° | 179.9° |
| N01 | C06 | C07 | H07 | 0.3° | 0.1° |
| N01 | C06 | C10 | C09 | 179.9° | 179.9° |
| N01 | C06 | C10 | C11 | 0.3° | 0.1° |
| HN01 | N01 | C05 | C04 | 72.9° | 0.0° |
| HN01 | N01 | C05 | H05 | 47.5° | 120.0° |
| HN01 | N01 | C05 | H05A | 166.6° | 120.0° |
| HN01 | N01 | C06 | C07 | 118.1° | 174.5° |
| HN01 | N01 | C06 | C10 | 61.6° | 5.6° |
| O01 | C11 | C10 | C06 | 21.1° | 5.7° |
| O01 | C11 | C10 | C09 | 158.5° | 174.3° |
| C04 | C05 | H05 | H05A | 118.5° | 120.0° |
| C07 | C06 | C10 | C09 | 0.5° | 0.0° |
| C07 | C06 | C10 | C11 | 180.0° | 180.0° |
| C10 | C06 | C07 | H07 | 179.4° | 180.0° |
| C06 | C10 | C09 | C08 | 0.2° | 0.0° |
| C06 | C10 | C09 | C11 | 179.5° | 180.0° |
| C06 | C10 | C09 | H09 | 179.8° | 179.9° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 179.3° | 180.0° |
| H08 | C08 | C09 | C10 | 179.2° | 180.0° |
| H08 | C08 | C09 | H09 | 0.8° | 0.0° |
| H09 | C09 | C10 | C11 | 0.7° | 0.1° |
