YLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.42Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C27 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C27 | C26 | doub | 1.40Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | N7 | sing | 1.45Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C1 | C5 | sing | 1.55Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.45Å | |
| N7 | C8 | sing | 1.38Å | 1.37Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | doub | 1.31Å | 1.31Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | sing | 1.49Å | 1.52Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.76Å | |
| S14 | O16 | doub | 1.42Å | 1.42Å | |
| S14 | O15 | doub | 1.42Å | 1.42Å | |
| S14 | N17 | sing | 1.66Å | 1.59Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.5° | 119.6° |
| C21 | C20 | C19 | 120.6° | 121.0° |
| C21 | C20 | H20 | 119.7° | 119.5° |
| C20 | C21 | H21 | 119.7° | 120.2° |
| C21 | C22 | C23 | 121.7° | 121.3° |
| C21 | C22 | C27 | 119.1° | 119.4° |
| C22 | C21 | H21 | 119.7° | 120.2° |
| C22 | C23 | C24 | 120.8° | 119.6° |
| C23 | C22 | C27 | 119.1° | 119.3° |
| C22 | C23 | H23 | 119.6° | 120.1° |
| C23 | C24 | C25 | 120.6° | 121.0° |
| C24 | C23 | H23 | 119.6° | 120.2° |
| C23 | C24 | H25 | 119.7° | 119.5° |
| C20 | C19 | C18 | 121.9° | 121.0° |
| C20 | C19 | H19 | 119.1° | 119.5° |
| C19 | C20 | H20 | 119.7° | 119.5° |
| C22 | C27 | C18 | 118.8° | 119.3° |
| C22 | C27 | C26 | 117.6° | 119.4° |
| C24 | C25 | C26 | 120.6° | 121.0° |
| C24 | C25 | H28 | 119.7° | 119.5° |
| C25 | C24 | H25 | 119.7° | 119.5° |
| C19 | C18 | C27 | 119.0° | 119.7° |
| C19 | C18 | C6 | 119.7° | 120.2° |
| C18 | C19 | H19 | 119.0° | 119.5° |
| C18 | C27 | C26 | 123.6° | 121.3° |
| C27 | C18 | C6 | 121.2° | 120.2° |
| C27 | C26 | C25 | 121.3° | 119.6° |
| C27 | C26 | H14 | 119.3° | 120.2° |
| C25 | C26 | H14 | 119.3° | 120.2° |
| C26 | C25 | H28 | 119.7° | 119.5° |
| C18 | C6 | N7 | 111.2° | 108.5° |
| C18 | C6 | C5 | 124.2° | 108.5° |
| C18 | C6 | H6 | 103.1° | 108.3° |
| N7 | C6 | C5 | 109.1° | 114.4° |
| C6 | N7 | C8 | 123.0° | 123.3° |
| N7 | C6 | H6 | 103.7° | 108.6° |
| C6 | N7 | H7 | 106.0° | 118.3° |
| C6 | C5 | C1 | 124.3° | 108.7° |
| C6 | C5 | C4 | 113.2° | 113.8° |
| C6 | C5 | H5 | 103.7° | 111.0° |
| C5 | C6 | H6 | 103.0° | 108.5° |
| C5 | C1 | C2 | 105.2° | 104.2° |
| C1 | C5 | C4 | 105.9° | 100.6° |
| C1 | C5 | H5 | 103.7° | 111.2° |
| C5 | C1 | H1B | 110.5° | 110.5° |
| C5 | C1 | H1A | 110.5° | 110.5° |
| C1 | C2 | C3 | 113.3° | 110.9° |
| C2 | C1 | H1B | 110.5° | 110.5° |
| C2 | C1 | H1A | 110.5° | 110.5° |
| C1 | C2 | H2 | 123.4° | 124.5° |
| N7 | C8 | C13 | 119.2° | 119.2° |
| N7 | C8 | C9 | 120.3° | 120.6° |
| C8 | N7 | H7 | 106.0° | 118.4° |
| C5 | C4 | C3 | 102.3° | 105.5° |
| C5 | C4 | C9 | 113.5° | 114.5° |
| C5 | C4 | H1 | 111.2° | 107.8° |
| C4 | C5 | H5 | 103.5° | 111.1° |
| C2 | C3 | C4 | 112.7° | 110.3° |
| C2 | C3 | H3 | 123.6° | 124.8° |
| C3 | C2 | H2 | 123.3° | 124.6° |
| C13 | C8 | C9 | 120.1° | 120.2° |
| C8 | C13 | C12 | 120.9° | 120.1° |
| C8 | C13 | H13 | 119.6° | 119.9° |
| C8 | C9 | C4 | 120.5° | 121.7° |
| C8 | C9 | C10 | 118.5° | 119.2° |
| C13 | C12 | C11 | 119.2° | 119.8° |
| C13 | C12 | H12 | 120.4° | 120.1° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| C3 | C4 | C9 | 105.7° | 112.1° |
| C3 | C4 | H1 | 111.8° | 108.3° |
| C4 | C3 | H3 | 123.6° | 124.9° |
| C4 | C9 | C10 | 120.6° | 119.1° |
| C9 | C4 | H1 | 111.8° | 108.5° |
| C9 | C10 | C11 | 120.7° | 120.5° |
| C9 | C10 | H10 | 119.6° | 119.8° |
| C12 | C11 | C10 | 120.5° | 120.2° |
| C12 | C11 | S14 | 119.1° | 119.9° |
| C11 | C12 | H12 | 120.4° | 120.1° |
| C10 | C11 | S14 | 120.3° | 119.9° |
| C11 | C10 | H10 | 119.6° | 119.7° |
| C11 | S14 | O16 | 107.2° | 106.4° |
| C11 | S14 | O15 | 107.6° | 106.4° |
| C11 | S14 | N17 | 108.7° | 107.2° |
| O16 | S14 | O15 | 118.1° | 123.2° |
| O16 | S14 | N17 | 107.8° | 106.4° |
| O15 | S14 | N17 | 107.2° | 106.4° |
| S14 | N17 | H15 | 109.5° | 120.0° |
| S14 | N17 | H16 | 109.5° | 120.0° |
| H1B | C1 | H1A | 109.5° | 110.6° |
| H15 | N17 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 177.9° | 179.9° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C21 | C22 | C27 | 0.6° | 0.3° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | H19 | 179.6° | 179.9° |
| C21 | C22 | C23 | C27 | 178.5° | 179.8° |
| C21 | C22 | C23 | C24 | 178.6° | 180.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.3° |
| C21 | C22 | C27 | C18 | 0.7° | 0.0° |
| C21 | C22 | C27 | C26 | 178.7° | 180.0° |
| C22 | C21 | C20 | H20 | 179.6° | 179.7° |
| C21 | C22 | C23 | H23 | 1.4° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C22 | C27 | C18 | 177.8° | 179.8° |
| C23 | C22 | C27 | C26 | 0.2° | 0.2° |
| C23 | C22 | C21 | H21 | 2.1° | 0.2° |
| C22 | C23 | C24 | H25 | 180.0° | 180.0° |
| C24 | C23 | C22 | C27 | 0.1° | 0.2° |
| C23 | C24 | C25 | H25 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.4° |
| C23 | C24 | C25 | H28 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C27 | 0.5° | 0.3° |
| C20 | C19 | C18 | C6 | 177.5° | 180.0° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C22 | C27 | C18 | C19 | 0.7° | 0.4° |
| C22 | C27 | C18 | C26 | 177.9° | 180.0° |
| C22 | C27 | C26 | C25 | 0.3° | 0.1° |
| C22 | C27 | C18 | C6 | 177.3° | 180.0° |
| C22 | C27 | C26 | H14 | 179.7° | 180.0° |
| C27 | C22 | C21 | H21 | 179.4° | 180.0° |
| C27 | C22 | C23 | H23 | 179.9° | 179.7° |
| C24 | C25 | C26 | C27 | 0.2° | 0.4° |
| C24 | C25 | C26 | H28 | 180.0° | 179.7° |
| C24 | C25 | C26 | H14 | 179.8° | 179.7° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C19 | C18 | C27 | C6 | 178.0° | 179.7° |
| C19 | C18 | C27 | C26 | 178.6° | 179.7° |
| C19 | C18 | C6 | N7 | 61.7° | 39.1° |
| C19 | C18 | C6 | C5 | 71.8° | 85.7° |
| C19 | C18 | C6 | H6 | 172.3° | 156.7° |
| C18 | C19 | C20 | H20 | 179.6° | 179.9° |
| C18 | C27 | C26 | C25 | 177.7° | 179.9° |
| C27 | C18 | C6 | N7 | 120.3° | 140.6° |
| C27 | C18 | C6 | C5 | 106.2° | 94.6° |
| C27 | C18 | C6 | H6 | 9.7° | 22.9° |
| C27 | C18 | C19 | H19 | 179.4° | 179.8° |
| C18 | C27 | C26 | H14 | 2.3° | 0.0° |
| C27 | C26 | C25 | H14 | 180.0° | 179.9° |
| C26 | C27 | C18 | C6 | 0.6° | 0.0° |
| C27 | C26 | C25 | H28 | 179.8° | 179.9° |
| C26 | C25 | C24 | H25 | 179.9° | 179.7° |
| C18 | C6 | N7 | C5 | 140.6° | 121.2° |
| C18 | C6 | N7 | H6 | 110.2° | 117.5° |
| C18 | C6 | C5 | H6 | 116.0° | 117.4° |
| C18 | C6 | C5 | C1 | 54.7° | 28.8° |
| C18 | C6 | N7 | C8 | 179.8° | 97.5° |
| C18 | C6 | C5 | C4 | 174.4° | 82.3° |
| C18 | C6 | C5 | H5 | 62.9° | 151.5° |
| C6 | C18 | C19 | H19 | 2.6° | 0.1° |
| C18 | C6 | N7 | H7 | 58.3° | 81.1° |
| N7 | C6 | C5 | H6 | 109.7° | 121.3° |
| N7 | C6 | C5 | C1 | 79.6° | 150.1° |
| C6 | N7 | C8 | H7 | 121.9° | 178.6° |
| N7 | C6 | C5 | C4 | 51.3° | 38.9° |
| C6 | N7 | C8 | C13 | 167.2° | 177.3° |
| C6 | N7 | C8 | C9 | 5.5° | 3.3° |
| N7 | C6 | C5 | H5 | 162.8° | 87.3° |
| C6 | C5 | C1 | C4 | 133.8° | 119.7° |
| C6 | C5 | C1 | H5 | 117.6° | 122.5° |
| C6 | C5 | C1 | C2 | 139.6° | 92.5° |
| C5 | C6 | N7 | C8 | 39.2° | 23.7° |
| C6 | C5 | C4 | H5 | 111.7° | 126.1° |
| C6 | C5 | C4 | C3 | 146.7° | 88.3° |
| C6 | C5 | C4 | C9 | 33.2° | 35.5° |
| C6 | C5 | C4 | H1 | 93.8° | 156.2° |
| C6 | C5 | C1 | H1B | 20.3° | 26.2° |
| C6 | C5 | C1 | H1A | 101.1° | 148.9° |
| C5 | C6 | N7 | H7 | 161.1° | 157.7° |
| C5 | C1 | C2 | H1B | 119.3° | 118.7° |
| C5 | C1 | C2 | H1A | 119.3° | 118.7° |
| C1 | C5 | C4 | H5 | 108.8° | 117.9° |
| C5 | C1 | C2 | C3 | 2.0° | 18.0° |
| C1 | C5 | C4 | C3 | 7.1° | 27.7° |
| C1 | C5 | C4 | C9 | 106.3° | 151.5° |
| C1 | C5 | C4 | H1 | 126.6° | 87.8° |
| C1 | C5 | C6 | H6 | 170.7° | 88.6° |
| C5 | C1 | H1B | H1A | 122.0° | 122.6° |
| C5 | C1 | C2 | H2 | 178.1° | 162.1° |
| C2 | C1 | C5 | C4 | 5.8° | 27.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.0° | 0.2° |
| C2 | C1 | C5 | H5 | 102.9° | 145.1° |
| C1 | C2 | C3 | H3 | 177.0° | 179.8° |
| C2 | C1 | H1B | H1A | 122.0° | 122.6° |
| N7 | C8 | C13 | C9 | 172.7° | 179.4° |
| N7 | C8 | C13 | C12 | 171.0° | 179.9° |
| N7 | C8 | C9 | C4 | 16.2° | 0.5° |
| N7 | C8 | C9 | C10 | 170.7° | 179.7° |
| C8 | N7 | C6 | H6 | 70.0° | 145.0° |
| N7 | C8 | C13 | H13 | 9.0° | 0.0° |
| C5 | C4 | C3 | C2 | 6.5° | 18.8° |
| C5 | C4 | C9 | C8 | 0.8° | 16.3° |
| C5 | C4 | C3 | C9 | 119.0° | 125.2° |
| C5 | C4 | C3 | H1 | 119.1° | 115.1° |
| C5 | C4 | C9 | H1 | 126.8° | 120.4° |
| C5 | C4 | C9 | C10 | 173.7° | 163.5° |
| C4 | C5 | C6 | H6 | 58.4° | 160.3° |
| C5 | C4 | C3 | H3 | 173.5° | 161.2° |
| C4 | C5 | C1 | H1B | 113.5° | 145.9° |
| C4 | C5 | C1 | H1A | 125.1° | 91.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 112.6° | 144.0° |
| C2 | C3 | C4 | H1 | 125.6° | 96.3° |
| C3 | C2 | C1 | H1B | 117.4° | 136.6° |
| C3 | C2 | C1 | H1A | 121.3° | 100.7° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C8 | C9 | C4 | 171.2° | 178.9° |
| C13 | C8 | C9 | C10 | 1.8° | 0.9° |
| C8 | C13 | C12 | C11 | 0.7° | 0.1° |
| C8 | C13 | C12 | H12 | 179.3° | 179.8° |
| C13 | C8 | N7 | H7 | 45.3° | 1.3° |
| C9 | C8 | C13 | C12 | 1.7° | 0.7° |
| C8 | C9 | C4 | C3 | 110.6° | 103.8° |
| C8 | C9 | C4 | C10 | 172.9° | 179.8° |
| C8 | C9 | C10 | C11 | 1.1° | 0.6° |
| C8 | C9 | C4 | H1 | 127.5° | 136.7° |
| C8 | C9 | C10 | H10 | 178.9° | 179.5° |
| C9 | C8 | C13 | H13 | 178.3° | 179.4° |
| C9 | C8 | N7 | H7 | 127.3° | 178.1° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.3° |
| C13 | C12 | C11 | S14 | 176.6° | 179.7° |
| C3 | C4 | C9 | H1 | 121.9° | 119.5° |
| C3 | C4 | C9 | C10 | 62.3° | 76.4° |
| C3 | C4 | C5 | H5 | 101.7° | 145.6° |
| C4 | C3 | C2 | H2 | 177.0° | 179.7° |
| C4 | C9 | C10 | C11 | 172.0° | 179.3° |
| C9 | C4 | C5 | H5 | 144.9° | 90.7° |
| C4 | C9 | C10 | H10 | 8.0° | 0.7° |
| C9 | C4 | C3 | H3 | 67.4° | 36.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | S14 | 176.7° | 179.9° |
| C10 | C9 | C4 | H1 | 59.5° | 43.1° |
| C12 | C11 | C10 | S14 | 176.6° | 179.9° |
| C12 | C11 | S14 | O16 | 32.8° | 156.5° |
| C12 | C11 | S14 | O15 | 95.2° | 23.5° |
| C12 | C11 | S14 | N17 | 149.1° | 90.0° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| C11 | C12 | C13 | H13 | 179.3° | 180.0° |
| C10 | C11 | S14 | O16 | 150.6° | 23.5° |
| C10 | C11 | S14 | O15 | 81.4° | 156.4° |
| C10 | C11 | S14 | N17 | 34.3° | 90.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | S14 | O16 | O15 | 121.6° | 122.9° |
| C11 | S14 | O16 | N17 | 116.9° | 114.0° |
| C11 | S14 | O15 | N17 | 116.8° | 114.1° |
| S14 | C11 | C10 | H10 | 3.3° | 0.2° |
| S14 | C11 | C12 | H12 | 3.5° | 0.3° |
| C11 | S14 | N17 | H15 | 180.0° | 0.0° |
| C11 | S14 | N17 | H16 | 60.0° | 180.0° |
| O16 | S14 | O15 | N17 | 121.8° | 123.0° |
| O16 | S14 | N17 | H15 | 64.1° | 113.5° |
| O16 | S14 | N17 | H16 | 55.9° | 66.5° |
| O15 | S14 | N17 | H15 | 63.9° | 113.5° |
| O15 | S14 | N17 | H16 | 176.0° | 66.5° |
| S14 | N17 | H15 | H16 | 120.0° | 180.0° |
| H1 | C4 | C5 | H5 | 17.8° | 30.1° |
| H1 | C4 | C3 | H3 | 54.4° | 83.7° |
| H5 | C5 | C6 | H6 | 53.1° | 34.1° |
| H5 | C5 | C1 | H1B | 137.8° | 96.3° |
| H5 | C5 | C1 | H1A | 16.5° | 26.4° |
| H6 | C6 | N7 | H7 | 51.8° | 36.4° |
| H12 | C12 | C13 | H13 | 0.7° | 0.0° |
| H3 | C3 | C2 | H2 | 3.0° | 0.3° |
| H1B | C1 | C2 | H2 | 62.6° | 43.4° |
| H1A | C1 | C2 | H2 | 58.7° | 79.3° |
| H19 | C19 | C20 | H20 | 0.4° | 0.0° |
| H14 | C26 | C25 | H28 | 0.2° | 0.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
| H28 | C25 | C24 | H25 | 0.1° | 0.1° |
| H23 | C23 | C24 | H25 | 0.0° | 0.1° |
