8QA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O32 | C30 | doub | 1.21Å | 1.26Å | |
| N01 | C02 | sing | 1.47Å | 1.44Å | |
| C30 | C29 | sing | 1.51Å | 1.51Å | |
| C30 | O31 | sing | 1.34Å | 1.27Å | |
| C20 | C02 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| O04 | C03 | doub | 1.21Å | 1.21Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C25 | sing | 1.51Å | 1.52Å | |
| N24 | C23 | sing | 1.47Å | 1.46Å | |
| N24 | C25 | sing | 1.35Å | 1.41Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C25 | S26 | doub | 1.60Å | 1.60Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| N24 | H22 | sing | 0.97Å | 1.00Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| O31 | H29 | sing | 0.97Å | 0.95Å | |
| N01 | H3 | sing | 1.01Å | 1.00Å | |
| C03 | OXT | sing | 1.34Å | 1.44Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O32 | C30 | C29 | 117.7° | 120.0° |
| O32 | C30 | O31 | 124.0° | 120.0° |
| N01 | C02 | C20 | 107.5° | 109.5° |
| N01 | C02 | C03 | 106.8° | 109.4° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| N01 | C02 | H2 | 111.0° | 109.4° |
| C02 | N01 | H3 | 109.5° | 111.0° |
| C29 | C30 | O31 | 118.1° | 120.0° |
| C30 | C29 | C28 | 102.5° | 109.5° |
| C30 | C29 | H27 | 111.2° | 109.5° |
| C30 | C29 | H28 | 111.2° | 109.4° |
| C30 | O31 | H29 | 109.5° | 117.0° |
| C02 | C20 | C21 | 109.8° | 109.5° |
| C20 | C02 | C03 | 111.7° | 109.5° |
| C20 | C02 | H2 | 109.9° | 109.5° |
| C02 | C20 | H14 | 109.4° | 109.5° |
| C02 | C20 | H15 | 109.4° | 109.5° |
| C20 | C21 | C22 | 109.4° | 109.5° |
| C21 | C20 | H14 | 109.4° | 109.5° |
| C21 | C20 | H15 | 109.4° | 109.5° |
| C20 | C21 | H16 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.5° | 109.5° |
| C29 | C28 | C27 | 110.0° | 109.4° |
| C29 | C28 | H25 | 109.3° | 109.5° |
| C29 | C28 | H26 | 109.3° | 109.5° |
| C28 | C29 | H27 | 111.2° | 109.5° |
| C28 | C29 | H28 | 111.2° | 109.5° |
| O04 | C03 | C02 | 125.1° | 120.0° |
| O04 | C03 | OXT | 119.8° | 120.0° |
| C21 | C22 | C23 | 108.6° | 109.5° |
| C22 | C21 | H16 | 109.5° | 109.5° |
| C22 | C21 | H17 | 109.5° | 109.4° |
| C21 | C22 | H18 | 109.7° | 109.5° |
| C21 | C22 | H19 | 109.7° | 109.4° |
| C22 | C23 | N24 | 107.4° | 109.5° |
| C23 | C22 | H18 | 109.7° | 109.5° |
| C23 | C22 | H19 | 109.7° | 109.5° |
| C22 | C23 | H20 | 110.0° | 109.5° |
| C22 | C23 | H21 | 110.0° | 109.5° |
| C28 | C27 | C25 | 111.2° | 109.5° |
| C28 | C27 | H23 | 109.1° | 109.5° |
| C28 | C27 | H24 | 109.1° | 109.5° |
| C27 | C28 | H25 | 109.3° | 109.5° |
| C27 | C28 | H26 | 109.3° | 109.5° |
| C27 | C25 | N24 | 114.0° | 120.0° |
| C27 | C25 | S26 | 123.5° | 120.0° |
| C25 | C27 | H23 | 109.1° | 109.5° |
| C25 | C27 | H24 | 109.0° | 109.5° |
| C23 | N24 | C25 | 119.4° | 120.0° |
| N24 | C23 | H20 | 110.0° | 109.5° |
| N24 | C23 | H21 | 110.0° | 109.5° |
| C23 | N24 | H22 | 120.3° | 120.0° |
| N24 | C25 | S26 | 122.5° | 120.0° |
| C25 | N24 | H22 | 120.3° | 120.0° |
| C03 | C02 | H2 | 109.8° | 109.5° |
| C02 | C03 | OXT | 115.1° | 120.0° |
| H1 | N01 | H3 | 109.5° | 111.0° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.4° |
| H23 | C27 | H24 | 109.4° | 109.4° |
| H25 | C28 | H26 | 109.5° | 109.5° |
| H27 | C29 | H28 | 109.5° | 109.5° |
| C03 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O32 | C30 | C29 | O31 | 175.6° | 180.0° |
| O32 | C30 | C29 | C28 | 118.7° | 0.0° |
| O32 | C30 | C29 | H27 | 122.4° | 120.0° |
| O32 | C30 | C29 | H28 | 0.1° | 120.0° |
| O32 | C30 | O31 | H29 | 0.0° | 0.0° |
| N01 | C02 | C20 | C03 | 116.9° | 120.0° |
| N01 | C02 | C20 | H2 | 120.9° | 120.0° |
| N01 | C02 | C20 | C21 | 179.0° | 65.0° |
| N01 | C02 | C03 | O04 | 47.9° | 20.0° |
| N01 | C02 | C03 | H2 | 120.5° | 119.9° |
| C02 | N01 | H1 | H3 | 120.0° | 124.0° |
| N01 | C02 | C20 | H14 | 59.0° | 55.0° |
| N01 | C02 | C20 | H15 | 60.9° | 175.0° |
| N01 | C02 | C03 | OXT | 130.6° | 160.0° |
| C30 | C29 | C28 | H27 | 118.8° | 120.0° |
| C30 | C29 | C28 | H28 | 118.9° | 120.0° |
| C30 | C29 | C28 | C27 | 171.1° | 180.0° |
| C30 | C29 | C28 | H25 | 51.0° | 60.0° |
| C30 | C29 | C28 | H26 | 68.8° | 60.0° |
| C30 | C29 | H27 | H28 | 123.2° | 120.0° |
| C29 | C30 | O31 | H29 | 175.3° | 180.0° |
| O31 | C30 | C29 | C28 | 56.8° | 180.0° |
| O31 | C30 | C29 | H27 | 62.0° | 60.0° |
| O31 | C30 | C29 | H28 | 175.7° | 60.0° |
| C02 | C20 | C21 | H14 | 120.1° | 120.0° |
| C02 | C20 | C21 | H15 | 120.1° | 120.0° |
| C20 | C02 | C03 | O04 | 69.4° | 100.0° |
| C02 | C20 | C21 | C22 | 174.2° | 180.0° |
| C20 | C02 | C03 | H2 | 122.2° | 120.0° |
| C20 | C02 | N01 | H1 | 180.0° | 60.0° |
| C02 | C20 | H14 | H15 | 119.9° | 120.0° |
| C02 | C20 | C21 | H16 | 65.7° | 60.0° |
| C02 | C20 | C21 | H17 | 54.3° | 60.1° |
| C20 | C02 | N01 | H3 | 60.0° | 63.9° |
| C20 | C02 | C03 | OXT | 112.0° | 80.0° |
| C20 | C21 | C22 | H16 | 120.0° | 120.0° |
| C20 | C21 | C22 | H17 | 120.0° | 119.9° |
| C20 | C21 | C22 | C23 | 179.9° | 180.0° |
| C21 | C20 | C02 | C03 | 64.0° | 175.0° |
| C21 | C20 | C02 | H2 | 58.1° | 55.0° |
| C21 | C20 | H14 | H15 | 119.8° | 120.0° |
| C20 | C21 | H16 | H17 | 120.0° | 120.0° |
| C20 | C21 | C22 | H18 | 60.2° | 60.0° |
| C20 | C21 | C22 | H19 | 60.0° | 60.0° |
| C29 | C28 | C27 | H25 | 120.1° | 120.0° |
| C29 | C28 | C27 | H26 | 120.1° | 120.0° |
| C29 | C28 | C27 | C25 | 62.3° | 180.0° |
| C29 | C28 | C27 | H23 | 58.0° | 60.0° |
| C29 | C28 | C27 | H24 | 177.4° | 60.0° |
| C29 | C28 | H25 | H26 | 119.7° | 120.0° |
| C28 | C29 | H27 | H28 | 123.3° | 120.1° |
| O04 | C03 | C02 | OXT | 178.5° | 179.9° |
| O04 | C03 | C02 | H2 | 168.3° | 140.0° |
| O04 | C03 | OXT | HXT | 0.0° | 0.0° |
| C21 | C22 | C23 | H18 | 119.9° | 120.0° |
| C21 | C22 | C23 | H19 | 119.9° | 120.0° |
| C21 | C22 | C23 | N24 | 177.7° | 180.0° |
| C22 | C21 | C20 | H14 | 54.2° | 59.9° |
| C22 | C21 | C20 | H15 | 65.7° | 60.0° |
| C22 | C21 | H16 | H17 | 120.0° | 120.0° |
| C21 | C22 | H18 | H19 | 120.4° | 120.0° |
| C21 | C22 | C23 | H20 | 58.1° | 59.9° |
| C21 | C22 | C23 | H21 | 62.6° | 60.0° |
| C22 | C23 | N24 | H20 | 119.7° | 120.0° |
| C22 | C23 | N24 | H21 | 119.7° | 120.0° |
| C22 | C23 | N24 | C25 | 164.2° | 180.0° |
| C23 | C22 | C21 | H16 | 59.8° | 60.0° |
| C23 | C22 | C21 | H17 | 60.1° | 60.1° |
| C23 | C22 | H18 | H19 | 120.4° | 120.0° |
| C22 | C23 | H20 | H21 | 121.0° | 120.0° |
| C22 | C23 | N24 | H22 | 15.8° | 0.0° |
| C28 | C27 | C25 | H23 | 120.3° | 120.0° |
| C28 | C27 | C25 | H24 | 120.3° | 120.0° |
| C28 | C27 | C25 | N24 | 124.8° | 180.0° |
| C28 | C27 | C25 | S26 | 58.6° | 0.0° |
| C28 | C27 | H23 | H24 | 119.2° | 120.0° |
| C27 | C28 | H25 | H26 | 119.7° | 120.0° |
| C27 | C28 | C29 | H27 | 70.1° | 60.0° |
| C27 | C28 | C29 | H28 | 52.2° | 60.0° |
| C27 | C25 | N24 | C23 | 171.3° | 180.0° |
| C27 | C25 | N24 | S26 | 176.7° | 180.0° |
| C27 | C25 | N24 | H22 | 8.7° | 0.0° |
| C25 | C27 | H23 | H24 | 119.2° | 120.0° |
| C25 | C27 | C28 | H25 | 177.6° | 60.0° |
| C25 | C27 | C28 | H26 | 57.8° | 60.0° |
| C23 | N24 | C25 | H22 | 180.0° | 180.0° |
| C23 | N24 | C25 | S26 | 5.4° | 0.0° |
| N24 | C23 | C22 | H18 | 62.4° | 60.0° |
| N24 | C23 | C22 | H19 | 57.9° | 60.0° |
| N24 | C23 | H20 | H21 | 121.0° | 120.0° |
| C25 | N24 | C23 | H20 | 76.1° | 60.0° |
| C25 | N24 | C23 | H21 | 44.6° | 60.0° |
| N24 | C25 | C27 | H23 | 4.5° | 60.0° |
| N24 | C25 | C27 | H24 | 114.9° | 60.0° |
| C03 | C02 | N01 | H1 | 60.0° | 60.0° |
| C03 | C02 | C20 | H14 | 175.9° | 65.0° |
| C03 | C02 | C20 | H15 | 56.0° | 55.0° |
| C03 | C02 | N01 | H3 | 60.0° | 176.0° |
| C02 | C03 | OXT | HXT | 178.6° | 179.9° |
| S26 | C25 | N24 | H22 | 174.6° | 180.0° |
| S26 | C25 | C27 | H23 | 178.9° | 120.0° |
| S26 | C25 | C27 | H24 | 61.7° | 120.0° |
| H1 | N01 | C02 | H2 | 59.7° | 180.0° |
| H2 | C02 | C20 | H14 | 62.0° | 175.0° |
| H2 | C02 | C20 | H15 | 178.1° | 65.0° |
| H2 | C02 | N01 | H3 | 179.7° | 56.1° |
| H2 | C02 | C03 | OXT | 10.2° | 40.1° |
| H14 | C20 | C21 | H16 | 174.2° | 180.0° |
| H14 | C20 | C21 | H17 | 65.8° | 60.0° |
| H15 | C20 | C21 | H16 | 54.3° | 60.0° |
| H15 | C20 | C21 | H17 | 174.3° | 179.9° |
| H16 | C21 | C22 | H18 | 179.7° | NaN° |
| H16 | C21 | C22 | H19 | 60.0° | 60.0° |
| H17 | C21 | C22 | H18 | 59.7° | 60.0° |
| H17 | C21 | C22 | H19 | 180.0° | 180.0° |
| H18 | C22 | C23 | H20 | 178.0° | 180.0° |
| H18 | C22 | C23 | H21 | 57.3° | 60.0° |
| H19 | C22 | C23 | H20 | 61.8° | 60.0° |
| H19 | C22 | C23 | H21 | 177.5° | NaN° |
| H20 | C23 | N24 | H22 | 103.9° | 120.0° |
| H21 | C23 | N24 | H22 | 135.4° | 120.0° |
| H23 | C27 | C28 | H25 | 62.1° | 180.0° |
| H23 | C27 | C28 | H26 | 178.1° | 60.0° |
| H24 | C27 | C28 | H25 | 57.3° | 60.0° |
| H24 | C27 | C28 | H26 | 62.5° | 180.0° |
| H25 | C28 | C29 | H27 | 169.8° | 180.0° |
| H25 | C28 | C29 | H28 | 67.9° | 60.0° |
| H26 | C28 | C29 | H27 | 50.0° | 60.0° |
| H26 | C28 | C29 | H28 | 172.3° | 180.0° |
