YBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I18 | C17 | sing | 2.10Å | 2.13Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.38Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C23 | sing | 1.51Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | O25 | doub | 1.21Å | 1.26Å | |
| C23 | O24 | sing | 1.34Å | 1.25Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| C11 | N12 | sing | 1.35Å | 1.33Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| O26 | C11 | doub | 1.22Å | 1.24Å | |
| N10 | C11 | sing | 1.35Å | 1.36Å | |
| C6 | N10 | sing | 1.47Å | 1.45Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O8 | C7 | doub | 1.21Å | 1.27Å | |
| O9 | C7 | sing | 1.34Å | 1.28Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | O3 | sing | 1.34Å | 1.27Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I18 | C17 | C16 | 118.4° | 120.0° |
| I18 | C17 | C19 | 123.0° | 120.0° |
| C16 | C17 | C19 | 118.6° | 119.9° |
| C17 | C16 | C15 | 120.7° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C17 | C19 | C21 | 121.1° | 119.9° |
| C17 | C19 | O20 | 120.5° | 120.1° |
| C15 | C16 | H16 | 119.6° | 119.9° |
| C16 | C15 | C22 | 120.1° | 120.1° |
| C16 | C15 | C14 | 119.0° | 120.0° |
| C21 | C19 | O20 | 118.4° | 120.1° |
| C19 | C21 | C22 | 119.0° | 119.9° |
| C19 | C21 | H21 | 120.5° | 120.0° |
| C19 | O20 | HO20 | 109.5° | 114.0° |
| C22 | C21 | H21 | 120.5° | 120.0° |
| C21 | C22 | C15 | 120.6° | 120.0° |
| C21 | C22 | H22 | 119.7° | 119.9° |
| C15 | C22 | H22 | 119.7° | 120.0° |
| C22 | C15 | C14 | 121.0° | 119.9° |
| C15 | C14 | C13 | 112.3° | 109.5° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H14A | 107.9° | 109.5° |
| C13 | C14 | H14 | 108.5° | 109.5° |
| C13 | C14 | H14A | 107.9° | 109.4° |
| C14 | C13 | N12 | 101.2° | 109.5° |
| C14 | C13 | C23 | 112.2° | 109.5° |
| C14 | C13 | H13 | 112.9° | 109.4° |
| H14 | C14 | H14A | 111.7° | 109.4° |
| N12 | C13 | C23 | 108.7° | 109.5° |
| N12 | C13 | H13 | 116.1° | 109.5° |
| C13 | N12 | C11 | 120.6° | 120.0° |
| C13 | N12 | HN12 | 119.7° | 120.0° |
| C23 | C13 | H13 | 105.9° | 109.5° |
| C13 | C23 | O25 | 116.7° | 120.0° |
| C13 | C23 | O24 | 117.9° | 120.0° |
| O25 | C23 | O24 | 125.2° | 120.0° |
| C23 | O24 | HO24 | 109.5° | 117.0° |
| C11 | N12 | HN12 | 119.7° | 120.0° |
| N12 | C11 | O26 | 127.0° | 120.0° |
| N12 | C11 | N10 | 115.3° | 120.0° |
| O26 | C11 | N10 | 117.7° | 120.0° |
| C11 | N10 | C6 | 118.6° | 120.0° |
| C11 | N10 | HN10 | 120.7° | 120.0° |
| C6 | N10 | HN10 | 120.7° | 120.0° |
| N10 | C6 | C7 | 102.7° | 109.5° |
| N10 | C6 | C5 | 111.4° | 109.5° |
| N10 | C6 | H6 | 110.6° | 109.5° |
| C7 | C6 | C5 | 102.6° | 109.5° |
| C7 | C6 | H6 | 118.4° | 109.5° |
| C6 | C7 | O8 | 118.4° | 120.0° |
| C6 | C7 | O9 | 124.2° | 120.0° |
| C5 | C6 | H6 | 110.6° | 109.5° |
| C6 | C5 | C4 | 112.7° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C6 | C5 | H5A | 107.7° | 109.5° |
| O8 | C7 | O9 | 117.3° | 120.0° |
| C7 | O9 | HO9 | 109.5° | 117.0° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C4 | C5 | H5A | 107.7° | 109.5° |
| C5 | C4 | C2 | 115.3° | 109.5° |
| C5 | C4 | H4 | 107.6° | 109.5° |
| C5 | C4 | H4A | 106.3° | 109.4° |
| H5 | C5 | H5A | 112.0° | 109.4° |
| C2 | C4 | H4 | 107.6° | 109.5° |
| C2 | C4 | H4A | 106.2° | 109.5° |
| C4 | C2 | O1 | 119.2° | 120.0° |
| C4 | C2 | O3 | 116.1° | 120.0° |
| H4 | C4 | H4A | 114.2° | 109.5° |
| O1 | C2 | O3 | 124.6° | 120.0° |
| C2 | O3 | HO3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I18 | C17 | C16 | C19 | 179.6° | 179.7° |
| I18 | C17 | C16 | C15 | 179.9° | 180.0° |
| I18 | C17 | C16 | H16 | 0.1° | 0.1° |
| I18 | C17 | C19 | C21 | 179.9° | 180.0° |
| I18 | C17 | C19 | O20 | 1.0° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C19 | C21 | 0.6° | 0.3° |
| C16 | C17 | C19 | O20 | 178.6° | 179.7° |
| C17 | C16 | C15 | C22 | 0.8° | 0.0° |
| C17 | C16 | C15 | C14 | 179.6° | 180.0° |
| C19 | C17 | C16 | C15 | 0.3° | 0.3° |
| C19 | C17 | C16 | H16 | 179.7° | 179.8° |
| C17 | C19 | C21 | O20 | 179.2° | 179.9° |
| C17 | C19 | O20 | HO20 | 76.3° | 90.0° |
| C17 | C19 | C21 | C22 | 0.3° | 0.1° |
| C17 | C19 | C21 | H21 | 179.7° | 179.9° |
| C16 | C15 | C22 | C21 | 1.7° | 0.2° |
| C16 | C15 | C22 | C14 | 179.6° | 180.0° |
| C16 | C15 | C22 | H22 | 178.3° | 180.0° |
| C16 | C15 | C14 | C13 | 126.6° | 90.0° |
| C16 | C15 | C14 | H14 | 6.6° | 150.0° |
| C16 | C15 | C14 | H14A | 114.6° | 30.0° |
| H16 | C16 | C15 | C22 | 179.2° | 180.0° |
| H16 | C16 | C15 | C14 | 0.4° | 0.0° |
| C21 | C19 | O20 | HO20 | 104.6° | 89.9° |
| C19 | C21 | C22 | H21 | 180.0° | 179.9° |
| C19 | C21 | C22 | C15 | 1.4° | 0.2° |
| C19 | C21 | C22 | H22 | 178.6° | 180.0° |
| O20 | C19 | C21 | C22 | 179.5° | 180.0° |
| O20 | C19 | C21 | H21 | 0.5° | 0.1° |
| C21 | C22 | C15 | H22 | 180.0° | 179.8° |
| C21 | C22 | C15 | C14 | 178.7° | 179.8° |
| H21 | C21 | C22 | C15 | 178.6° | 179.7° |
| H21 | C21 | C22 | H22 | 1.4° | 0.1° |
| C22 | C15 | C14 | C13 | 53.8° | 90.0° |
| C22 | C15 | C14 | H14 | 173.8° | 30.0° |
| C22 | C15 | C14 | H14A | 65.0° | 150.0° |
| H22 | C22 | C15 | C14 | 1.3° | 0.0° |
| C15 | C14 | C13 | H14 | 120.0° | 120.1° |
| C15 | C14 | C13 | H14A | 118.8° | 120.0° |
| C15 | C14 | H14 | H14A | 118.8° | 120.0° |
| C15 | C14 | C13 | N12 | 156.2° | 64.9° |
| C15 | C14 | C13 | C23 | 40.5° | 175.0° |
| C15 | C14 | C13 | H13 | 79.0° | 55.0° |
| C13 | C14 | H14 | H14A | 118.8° | 119.9° |
| C14 | C13 | N12 | C23 | 118.3° | 120.1° |
| C14 | C13 | N12 | H13 | 122.6° | 119.9° |
| C14 | C13 | C23 | H13 | 123.5° | 120.0° |
| C14 | C13 | C23 | O25 | 71.4° | 120.0° |
| C14 | C13 | C23 | O24 | 113.6° | 60.0° |
| C14 | C13 | N12 | C11 | 89.3° | 155.0° |
| C14 | C13 | N12 | HN12 | 90.7° | 25.1° |
| H14 | C14 | C13 | N12 | 36.3° | 175.0° |
| H14 | C14 | C13 | C23 | 79.5° | 55.0° |
| H14 | C14 | C13 | H13 | 161.0° | 65.0° |
| H14A | C14 | C13 | N12 | 85.0° | 55.1° |
| H14A | C14 | C13 | C23 | 159.3° | 65.0° |
| H14A | C14 | C13 | H13 | 39.8° | 175.0° |
| N12 | C13 | C23 | H13 | 125.4° | 120.0° |
| N12 | C13 | C23 | O25 | 39.7° | 0.0° |
| N12 | C13 | C23 | O24 | 135.2° | 180.0° |
| C13 | N12 | C11 | HN12 | 180.0° | 179.9° |
| C13 | N12 | C11 | O26 | 0.1° | 0.0° |
| C13 | N12 | C11 | N10 | 178.3° | 180.0° |
| C13 | C23 | O25 | O24 | 174.5° | 180.0° |
| C13 | C23 | O24 | HO24 | 174.5° | 180.0° |
| C23 | C13 | N12 | C11 | 152.4° | 85.0° |
| C23 | C13 | N12 | HN12 | 27.6° | 95.0° |
| H13 | C13 | C23 | O25 | 165.1° | 120.0° |
| H13 | C13 | C23 | O24 | 9.9° | 60.0° |
| H13 | C13 | N12 | C11 | 33.2° | 35.1° |
| H13 | C13 | N12 | HN12 | 146.8° | 145.0° |
| O25 | C23 | O24 | HO24 | 0.0° | 0.0° |
| N12 | C11 | O26 | N10 | 178.3° | 180.0° |
| N12 | C11 | N10 | C6 | 169.6° | 180.0° |
| N12 | C11 | N10 | HN10 | 10.4° | 0.1° |
| HN12 | N12 | C11 | O26 | 180.0° | 180.0° |
| HN12 | N12 | C11 | N10 | 1.7° | 0.0° |
| O26 | C11 | N10 | C6 | 11.9° | 0.0° |
| O26 | C11 | N10 | HN10 | 168.1° | 179.9° |
| C11 | N10 | C6 | HN10 | 180.0° | 180.0° |
| C11 | N10 | C6 | C7 | 60.3° | 85.0° |
| C11 | N10 | C6 | C5 | 169.5° | 155.0° |
| C11 | N10 | C6 | H6 | 67.0° | 35.0° |
| N10 | C6 | C7 | C5 | 115.7° | 120.0° |
| N10 | C6 | C7 | H6 | 122.2° | 120.0° |
| N10 | C6 | C5 | H6 | 123.5° | 120.0° |
| N10 | C6 | C7 | O8 | 159.9° | 0.0° |
| N10 | C6 | C7 | O9 | 16.4° | 180.0° |
| N10 | C6 | C5 | C4 | 42.0° | 65.0° |
| N10 | C6 | C5 | H5 | 162.0° | 55.1° |
| N10 | C6 | C5 | H5A | 76.6° | 175.0° |
| HN10 | N10 | C6 | C7 | 119.7° | 95.0° |
| HN10 | N10 | C6 | C5 | 10.5° | 25.0° |
| HN10 | N10 | C6 | H6 | 113.0° | 145.0° |
| C7 | C6 | C5 | H6 | 127.2° | 120.0° |
| C6 | C7 | O8 | O9 | 176.6° | 179.9° |
| C6 | C7 | O9 | HO9 | 176.4° | 180.0° |
| C7 | C6 | C5 | C4 | 67.3° | 175.0° |
| C7 | C6 | C5 | H5 | 52.8° | 65.0° |
| C7 | C6 | C5 | H5A | 174.1° | 55.0° |
| C5 | C6 | C7 | O8 | 84.3° | 120.0° |
| C5 | C6 | C7 | O9 | 99.3° | 60.0° |
| C6 | C5 | C4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5A | 118.6° | 120.0° |
| C6 | C5 | H5 | H5A | 118.7° | 120.0° |
| C6 | C5 | C4 | C2 | 169.1° | 180.0° |
| C6 | C5 | C4 | H4 | 70.9° | 60.0° |
| C6 | C5 | C4 | H4A | 51.8° | 60.0° |
| H6 | C6 | C7 | O8 | 37.8° | 120.0° |
| H6 | C6 | C7 | O9 | 138.6° | 60.0° |
| H6 | C6 | C5 | C4 | 165.5° | 55.0° |
| H6 | C6 | C5 | H5 | 74.5° | 175.0° |
| H6 | C6 | C5 | H5A | 46.9° | 65.0° |
| O8 | C7 | O9 | HO9 | 0.0° | 0.1° |
| C4 | C5 | H5 | H5A | 118.7° | 120.0° |
| C5 | C4 | C2 | H4 | 120.0° | 120.0° |
| C5 | C4 | C2 | H4A | 117.4° | 119.9° |
| C5 | C4 | H4 | H4A | 117.6° | 120.0° |
| C5 | C4 | C2 | O1 | 21.0° | 0.1° |
| C5 | C4 | C2 | O3 | 161.6° | 180.0° |
| H5 | C5 | C4 | C2 | 49.1° | 59.9° |
| H5 | C5 | C4 | H4 | 169.1° | 180.0° |
| H5 | C5 | C4 | H4A | 68.2° | 60.0° |
| H5A | C5 | C4 | C2 | 72.2° | 60.0° |
| H5A | C5 | C4 | H4 | 47.8° | 60.0° |
| H5A | C5 | C4 | H4A | 170.4° | 180.0° |
| C2 | C4 | H4 | H4A | 117.6° | 120.0° |
| C4 | C2 | O1 | O3 | 177.1° | 179.9° |
| C4 | C2 | O3 | HO3 | 177.2° | 180.0° |
| H4 | C4 | C2 | O1 | 141.0° | 120.0° |
| H4 | C4 | C2 | O3 | 41.6° | 60.0° |
| H4A | C4 | C2 | O1 | 96.4° | 120.0° |
| H4A | C4 | C2 | O3 | 81.0° | 60.1° |
| O1 | C2 | O3 | HO3 | 0.0° | 0.0° |
