1IY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | S16 | doub | 1.42Å | 1.46Å | |
| C17 | S16 | sing | 1.81Å | 1.82Å | |
| O28 | S16 | doub | 1.42Å | 1.46Å | |
| S16 | C10 | sing | 1.76Å | 1.82Å | |
| C10 | N11 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N15 | sing | 1.32Å | 1.33Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| N15 | C14 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | N24 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C02 | sing | 1.48Å | 1.54Å | |
| N24 | C25 | sing | 1.37Å | 1.32Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C26 | sing | 1.46Å | 1.44Å | Aromatic |
| C07 | C04 | sing | 1.46Å | 1.42Å | Aromatic |
| C07 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.36Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.41Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.31Å | Aromatic |
| C01 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
| C05 | N09 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| N09 | C18 | sing | 1.47Å | 1.45Å | |
| C22 | N21 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| N21 | C20 | sing | 1.47Å | 1.46Å | |
| N21 | C23 | sing | 1.47Å | 1.45Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C08 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| N24 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | S16 | C17 | 109.7° | 110.5° |
| O27 | S16 | O28 | 102.0° | 121.0° |
| O27 | S16 | C10 | 112.0° | 104.3° |
| C17 | S16 | O28 | 111.5° | 110.6° |
| C17 | S16 | C10 | 114.2° | 104.5° |
| S16 | C17 | H1 | 109.5° | 109.5° |
| S16 | C17 | H2 | 109.5° | 109.5° |
| S16 | C17 | H3 | 109.5° | 109.4° |
| O28 | S16 | C10 | 106.7° | 104.3° |
| S16 | C10 | N11 | 117.2° | 118.6° |
| S16 | C10 | N15 | 119.5° | 118.6° |
| N11 | C10 | N15 | 123.3° | 122.8° |
| C10 | N11 | C12 | 121.0° | 120.7° |
| C10 | N15 | C14 | 120.8° | 121.0° |
| N11 | C12 | N24 | 131.9° | 134.4° |
| N11 | C12 | C13 | 117.6° | 118.5° |
| N15 | C14 | C13 | 117.1° | 118.3° |
| N15 | C14 | C02 | 115.9° | 120.9° |
| N24 | C12 | C13 | 110.4° | 107.1° |
| C12 | N24 | C25 | 110.1° | 110.0° |
| C12 | N24 | H23 | 124.9° | 125.0° |
| C12 | C13 | C14 | 120.0° | 118.6° |
| C12 | C13 | C26 | 103.5° | 106.2° |
| C13 | C14 | C02 | 126.6° | 120.9° |
| C14 | C13 | C26 | 136.4° | 135.2° |
| C14 | C02 | C03 | 117.8° | 120.0° |
| C14 | C02 | C01 | 123.5° | 120.0° |
| N24 | C25 | C26 | 107.7° | 109.9° |
| N24 | C25 | H22 | 126.2° | 125.1° |
| C25 | N24 | H23 | 125.0° | 125.0° |
| C02 | C03 | C04 | 120.9° | 119.4° |
| C03 | C02 | C01 | 118.3° | 120.1° |
| C02 | C03 | H11 | 119.6° | 120.3° |
| C03 | C04 | C07 | 133.6° | 134.0° |
| C03 | C04 | C05 | 120.4° | 119.9° |
| C04 | C03 | H11 | 119.6° | 120.3° |
| C13 | C26 | C25 | 108.2° | 106.8° |
| C13 | C26 | H9 | 125.9° | 126.6° |
| C04 | C07 | C08 | 106.8° | 107.0° |
| C07 | C04 | C05 | 106.0° | 106.1° |
| C04 | C07 | H13 | 126.6° | 126.6° |
| C07 | C08 | N09 | 108.2° | 109.9° |
| C08 | C07 | H13 | 126.6° | 126.4° |
| C07 | C08 | H14 | 125.9° | 125.1° |
| C02 | C01 | C06 | 120.9° | 120.7° |
| C02 | C01 | H10 | 119.6° | 119.6° |
| C04 | C05 | N09 | 108.6° | 107.1° |
| C04 | C05 | C06 | 119.0° | 119.7° |
| C25 | C26 | H9 | 125.9° | 126.6° |
| C26 | C25 | H22 | 126.2° | 125.0° |
| C08 | N09 | C05 | 110.4° | 110.0° |
| C08 | N09 | C18 | 123.3° | 125.0° |
| N09 | C08 | H14 | 125.9° | 125.0° |
| C01 | C06 | C05 | 120.4° | 120.2° |
| C06 | C01 | H10 | 119.6° | 119.7° |
| C01 | C06 | H12 | 119.8° | 119.9° |
| N09 | C05 | C06 | 132.3° | 133.3° |
| C05 | N09 | C18 | 126.3° | 125.0° |
| C05 | C06 | H12 | 119.8° | 119.9° |
| N09 | C18 | C19 | 108.9° | 109.5° |
| N09 | C18 | H15 | 109.6° | 109.4° |
| N09 | C18 | H16 | 109.6° | 109.5° |
| C22 | N21 | C20 | 112.5° | 111.0° |
| C22 | N21 | C23 | 109.6° | 111.0° |
| N21 | C22 | H6 | 109.5° | 109.5° |
| N21 | C22 | H7 | 109.5° | 109.5° |
| N21 | C22 | H8 | 109.5° | 109.5° |
| C18 | C19 | C20 | 114.2° | 109.5° |
| C19 | C18 | H15 | 109.6° | 109.5° |
| C19 | C18 | H16 | 109.6° | 109.5° |
| C18 | C19 | H17 | 108.3° | 109.5° |
| C18 | C19 | H18 | 108.3° | 109.4° |
| C19 | C20 | N21 | 111.9° | 109.5° |
| C19 | C20 | H4 | 108.8° | 109.4° |
| C19 | C20 | H5 | 108.8° | 109.4° |
| C20 | C19 | H17 | 108.3° | 109.5° |
| C20 | C19 | H18 | 108.3° | 109.5° |
| C20 | N21 | C23 | 108.7° | 111.0° |
| N21 | C20 | H4 | 108.9° | 109.5° |
| N21 | C20 | H5 | 108.9° | 109.5° |
| N21 | C23 | H19 | 109.5° | 109.5° |
| N21 | C23 | H20 | 109.5° | 109.5° |
| N21 | C23 | H21 | 109.4° | 109.4° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.4° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.4° | 109.5° |
| H19 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | S16 | C17 | O28 | 112.3° | 136.7° |
| O27 | S16 | C17 | C10 | 126.7° | 111.6° |
| O27 | S16 | O28 | C10 | 117.7° | 116.7° |
| O27 | S16 | C10 | N11 | 27.9° | 153.9° |
| O27 | S16 | C10 | N15 | 154.1° | 25.8° |
| O27 | S16 | C17 | H1 | 180.0° | 68.3° |
| O27 | S16 | C17 | H2 | 60.0° | 171.6° |
| O27 | S16 | C17 | H3 | 60.0° | 51.6° |
| C17 | S16 | O28 | C10 | 125.4° | 111.7° |
| C17 | S16 | C10 | N11 | 153.3° | 90.0° |
| C17 | S16 | C10 | N15 | 28.6° | 90.3° |
| S16 | C17 | H1 | H2 | 120.0° | 120.0° |
| S16 | C17 | H1 | H3 | 120.0° | 119.9° |
| S16 | C17 | H2 | H3 | 120.0° | 120.0° |
| O28 | S16 | C10 | N11 | 83.0° | 26.1° |
| O28 | S16 | C10 | N15 | 95.1° | 153.7° |
| O28 | S16 | C17 | H1 | 67.7° | 68.4° |
| O28 | S16 | C17 | H2 | 172.3° | 51.6° |
| O28 | S16 | C17 | H3 | 52.3° | 171.6° |
| S16 | C10 | N11 | N15 | 177.9° | 179.7° |
| S16 | C10 | N11 | C12 | 179.7° | 179.7° |
| S16 | C10 | N15 | C14 | 179.1° | 179.7° |
| C10 | S16 | C17 | H1 | 53.3° | 180.0° |
| C10 | S16 | C17 | H2 | 66.7° | 60.0° |
| C10 | S16 | C17 | H3 | 173.3° | 60.0° |
| N11 | C10 | N15 | C14 | 3.0° | 0.0° |
| C10 | N11 | C12 | N24 | 178.9° | 180.0° |
| C10 | N11 | C12 | C13 | 1.5° | 0.0° |
| N15 | C10 | N11 | C12 | 1.8° | 0.0° |
| C10 | N15 | C14 | C13 | 3.6° | 0.0° |
| C10 | N15 | C14 | C02 | 177.1° | 180.0° |
| N11 | C12 | N24 | C13 | 179.6° | 179.9° |
| N11 | C12 | C13 | C14 | 2.3° | 0.0° |
| N11 | C12 | N24 | C25 | 179.4° | 180.0° |
| N11 | C12 | C13 | C26 | 179.6° | 180.0° |
| N11 | C12 | N24 | H23 | 0.6° | 0.1° |
| N15 | C14 | C13 | C12 | 3.4° | 0.0° |
| N15 | C14 | C13 | C02 | 172.7° | 180.0° |
| N15 | C14 | C02 | C03 | 2.0° | 35.0° |
| N15 | C14 | C13 | C26 | 179.3° | 180.0° |
| N15 | C14 | C02 | C01 | 171.2° | 145.0° |
| N24 | C12 | C13 | C14 | 178.0° | 180.0° |
| C12 | N24 | C25 | H23 | 180.0° | 179.9° |
| N24 | C12 | C13 | C26 | 0.1° | 0.1° |
| C12 | N24 | C25 | C26 | 0.3° | 0.0° |
| C12 | N24 | C25 | H22 | 179.7° | 180.0° |
| C12 | C13 | C14 | C26 | 177.3° | 179.9° |
| C12 | C13 | C14 | C02 | 176.1° | 180.0° |
| C13 | C12 | N24 | C25 | 0.2° | 0.1° |
| C12 | C13 | C26 | C25 | 0.1° | 0.0° |
| C12 | C13 | C26 | H9 | 179.9° | 180.0° |
| C13 | C12 | N24 | H23 | 179.8° | 180.0° |
| C13 | C14 | C02 | C03 | 174.8° | 145.0° |
| C13 | C14 | C02 | C01 | 1.6° | 35.0° |
| C14 | C13 | C26 | C25 | 177.7° | 180.0° |
| C14 | C13 | C26 | H9 | 2.3° | 0.1° |
| C14 | C02 | C03 | C01 | 173.6° | 180.0° |
| C14 | C02 | C03 | C04 | 176.2° | 180.0° |
| C02 | C14 | C13 | C26 | 6.6° | 0.1° |
| C14 | C02 | C01 | C06 | 176.4° | 179.9° |
| C14 | C02 | C01 | H10 | 3.6° | 0.2° |
| C14 | C02 | C03 | H11 | 3.8° | 0.0° |
| N24 | C25 | C26 | C13 | 0.2° | 0.0° |
| N24 | C25 | C26 | H22 | 180.0° | 180.0° |
| N24 | C25 | C26 | H9 | 179.8° | 179.9° |
| C02 | C03 | C04 | H11 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 177.9° | 180.0° |
| C02 | C03 | C04 | C05 | 1.1° | 0.0° |
| C03 | C02 | C01 | C06 | 3.2° | 0.1° |
| C03 | C02 | C01 | H10 | 176.8° | 179.7° |
| C03 | C04 | C07 | C05 | 179.1° | 180.0° |
| C03 | C04 | C07 | C08 | 179.4° | 180.0° |
| C04 | C03 | C02 | C01 | 2.7° | 0.1° |
| C03 | C04 | C05 | N09 | 179.8° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C07 | H13 | 0.6° | 0.0° |
| C13 | C26 | C25 | H9 | 180.0° | 179.9° |
| C13 | C26 | C25 | H22 | 179.8° | 180.0° |
| C04 | C07 | C08 | H13 | 180.0° | 180.0° |
| C04 | C07 | C08 | N09 | 0.1° | 0.0° |
| C07 | C04 | C05 | N09 | 0.5° | 0.0° |
| C07 | C04 | C05 | C06 | 179.3° | 179.9° |
| C07 | C04 | C03 | H11 | 2.0° | 0.0° |
| C04 | C07 | C08 | H14 | 179.9° | 180.0° |
| C08 | C07 | C04 | C05 | 0.2° | 0.0° |
| C07 | C08 | N09 | H14 | 180.0° | 180.0° |
| C07 | C08 | N09 | C05 | 0.4° | 0.0° |
| C07 | C08 | N09 | C18 | 178.8° | 180.0° |
| C02 | C01 | C06 | H10 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 2.2° | 0.1° |
| C01 | C02 | C03 | H11 | 177.3° | 180.0° |
| C02 | C01 | C06 | H12 | 177.8° | 179.8° |
| C04 | C05 | N09 | C08 | 0.6° | 0.0° |
| C04 | C05 | C06 | C01 | 0.6° | 0.1° |
| C04 | C05 | N09 | C06 | 179.7° | 179.9° |
| C04 | C05 | N09 | C18 | 179.0° | 180.0° |
| C05 | C04 | C03 | H11 | 178.9° | 180.0° |
| C04 | C05 | C06 | H12 | 179.5° | 179.8° |
| C05 | C04 | C07 | H13 | 179.8° | 180.0° |
| C26 | C25 | N24 | H23 | 179.7° | 179.9° |
| C08 | N09 | C05 | C18 | 178.4° | 180.0° |
| C08 | N09 | C05 | C06 | 179.1° | 179.9° |
| C08 | N09 | C18 | C19 | 52.2° | 95.0° |
| N09 | C08 | C07 | H13 | 179.9° | 180.0° |
| C08 | N09 | C18 | H15 | 67.8° | 145.0° |
| C08 | N09 | C18 | H16 | 172.1° | 25.1° |
| C01 | C06 | C05 | N09 | 179.7° | 180.0° |
| C01 | C06 | C05 | H12 | 180.0° | 179.6° |
| C05 | N09 | C18 | C19 | 126.0° | 85.0° |
| N09 | C05 | C06 | H12 | 0.2° | 0.3° |
| C05 | N09 | C08 | H14 | 179.6° | 180.0° |
| C05 | N09 | C18 | H15 | 114.1° | 35.0° |
| C05 | N09 | C18 | H16 | 6.1° | 155.0° |
| C06 | C05 | N09 | C18 | 0.8° | 0.1° |
| C05 | C06 | C01 | H10 | 177.8° | 179.7° |
| N09 | C18 | C19 | H15 | 119.9° | 120.0° |
| N09 | C18 | C19 | H16 | 119.9° | 120.0° |
| N09 | C18 | C19 | C20 | 133.5° | 180.0° |
| C18 | N09 | C08 | H14 | 1.1° | 0.0° |
| N09 | C18 | H15 | H16 | 120.3° | 120.0° |
| N09 | C18 | C19 | H17 | 12.8° | 60.0° |
| N09 | C18 | C19 | H18 | 105.8° | 60.0° |
| C22 | N21 | C20 | C19 | 68.5° | 66.0° |
| C22 | N21 | C20 | C23 | 121.5° | 123.9° |
| C22 | N21 | C20 | H4 | 51.9° | 53.9° |
| C22 | N21 | C20 | H5 | 171.2° | 174.0° |
| N21 | C22 | H6 | H7 | 120.0° | 120.0° |
| N21 | C22 | H6 | H8 | 120.0° | 120.0° |
| N21 | C22 | H7 | H8 | 120.0° | 120.0° |
| C22 | N21 | C23 | H19 | 180.0° | 63.9° |
| C22 | N21 | C23 | H20 | 60.0° | 176.1° |
| C22 | N21 | C23 | H21 | 60.0° | 56.1° |
| C18 | C19 | C20 | H17 | 120.7° | 120.0° |
| C18 | C19 | C20 | H18 | 120.7° | 120.0° |
| C18 | C19 | C20 | N21 | 99.3° | 180.0° |
| C18 | C19 | C20 | H4 | 140.3° | 59.9° |
| C18 | C19 | C20 | H5 | 21.0° | 60.0° |
| C19 | C18 | H15 | H16 | 120.2° | 120.0° |
| C18 | C19 | H17 | H18 | 117.8° | 119.9° |
| C19 | C20 | N21 | H4 | 120.3° | 120.0° |
| C19 | C20 | N21 | H5 | 120.3° | 120.0° |
| C19 | C20 | N21 | C23 | 170.0° | 170.0° |
| C19 | C20 | H4 | H5 | 118.9° | 119.9° |
| C20 | C19 | C18 | H15 | 106.6° | 60.0° |
| C20 | C19 | C18 | H16 | 13.6° | 60.0° |
| C20 | C19 | H17 | H18 | 117.9° | 120.0° |
| N21 | C20 | H4 | H5 | 118.9° | 120.0° |
| C20 | N21 | C22 | H6 | 180.0° | 60.0° |
| C20 | N21 | C22 | H7 | 60.0° | 180.0° |
| C20 | N21 | C22 | H8 | 60.0° | 60.0° |
| N21 | C20 | C19 | H17 | 21.4° | 60.0° |
| N21 | C20 | C19 | H18 | 140.0° | 60.0° |
| C20 | N21 | C23 | H19 | 56.8° | 60.0° |
| C20 | N21 | C23 | H20 | 176.7° | 60.0° |
| C20 | N21 | C23 | H21 | 63.3° | 180.0° |
| C23 | N21 | C20 | H4 | 69.6° | 70.0° |
| C23 | N21 | C20 | H5 | 49.7° | 50.0° |
| C23 | N21 | C22 | H6 | 59.0° | 63.9° |
| C23 | N21 | C22 | H7 | 179.0° | 56.1° |
| C23 | N21 | C22 | H8 | 61.0° | 176.0° |
| N21 | C23 | H19 | H20 | 120.0° | 120.0° |
| N21 | C23 | H19 | H21 | 120.0° | 119.9° |
| N21 | C23 | H20 | H21 | 120.0° | 120.0° |
| H1 | C17 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | C19 | H17 | 99.0° | 60.1° |
| H4 | C20 | C19 | H18 | 19.6° | 179.9° |
| H5 | C20 | C19 | H17 | 141.7° | 180.0° |
| H5 | C20 | C19 | H18 | 99.6° | 60.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C26 | C25 | H22 | 0.3° | 0.1° |
| H10 | C01 | C06 | H12 | 2.2° | 0.1° |
| H13 | C07 | C08 | H14 | 0.1° | 0.0° |
| H15 | C18 | C19 | H17 | 132.7° | 180.0° |
| H15 | C18 | C19 | H18 | 14.1° | 60.0° |
| H16 | C18 | C19 | H17 | 107.1° | 60.1° |
| H16 | C18 | C19 | H18 | 134.3° | 180.0° |
| H19 | C23 | H20 | H21 | 120.0° | 120.0° |
| H22 | C25 | N24 | H23 | 0.3° | 0.0° |
