Y4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| C5 | O14 | sing | 1.36Å | 1.41Å | |
| C6 | C10 | sing | 1.51Å | 1.51Å | |
| C7 | N8 | trip | 1.14Å | 1.15Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | C13 | sing | 1.53Å | 1.54Å | |
| O14 | C15 | sing | 1.43Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | N17 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | O20 | sing | 1.34Å | 1.40Å | Aromatic |
| N17 | C18 | sing | 1.36Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C26 | sing | 1.43Å | 1.40Å | |
| C19 | O20 | sing | 1.35Å | 1.38Å | Aromatic |
| C19 | N21 | sing | 1.38Å | 1.39Å | |
| N21 | C22 | sing | 1.48Å | 1.49Å | |
| N21 | C25 | sing | 1.49Å | 1.50Å | |
| C22 | C23 | sing | 1.54Å | 1.55Å | |
| C23 | C24 | sing | 1.55Å | 1.54Å | |
| C24 | C25 | sing | 1.55Å | 1.53Å | |
| C26 | N27 | trip | 1.14Å | 1.16Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H41 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C15 | H43 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.09Å | 1.10Å | |
| C24 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H51 | sing | 1.09Å | 1.10Å | |
| C25 | H50 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C1 | C2 | C3 | 121.2° | 119.7° |
| C1 | C2 | C7 | 118.8° | 120.1° |
| C2 | C1 | H28 | 119.5° | 120.0° |
| C1 | C6 | C5 | 117.0° | 120.1° |
| C1 | C6 | C10 | 119.9° | 119.9° |
| C6 | C1 | H28 | 119.4° | 120.1° |
| C3 | C2 | C7 | 120.0° | 120.1° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C2 | C3 | C9 | 121.3° | 120.0° |
| C2 | C7 | N8 | 178.0° | 180.0° |
| C4 | C3 | C9 | 119.2° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H29 | 119.9° | 120.0° |
| C3 | C9 | H30 | 109.5° | 109.5° |
| C3 | C9 | H31 | 109.5° | 109.5° |
| C3 | C9 | H32 | 109.5° | 109.5° |
| C4 | C5 | C6 | 121.0° | 120.2° |
| C4 | C5 | O14 | 121.1° | 119.9° |
| C5 | C4 | H29 | 119.8° | 120.0° |
| C6 | C5 | O14 | 117.9° | 119.9° |
| C5 | C6 | C10 | 123.1° | 120.0° |
| C5 | O14 | C15 | 120.9° | 117.0° |
| C6 | C10 | C11 | 109.1° | 109.5° |
| C6 | C10 | C12 | 112.4° | 109.5° |
| C6 | C10 | C13 | 110.1° | 109.4° |
| C11 | C10 | C12 | 107.7° | 109.5° |
| C11 | C10 | C13 | 106.8° | 109.5° |
| C10 | C11 | H35 | 109.5° | 109.4° |
| C10 | C11 | H33 | 109.5° | 109.5° |
| C10 | C11 | H34 | 109.5° | 109.4° |
| C12 | C10 | C13 | 110.5° | 109.5° |
| C10 | C12 | H38 | 109.5° | 109.4° |
| C10 | C12 | H36 | 109.5° | 109.5° |
| C10 | C12 | H37 | 109.5° | 109.5° |
| C10 | C13 | H39 | 109.5° | 109.5° |
| C10 | C13 | H41 | 109.5° | 109.5° |
| C10 | C13 | H40 | 109.4° | 109.5° |
| O14 | C15 | C16 | 104.5° | 109.5° |
| O14 | C15 | H43 | 110.7° | 109.5° |
| O14 | C15 | H42 | 110.7° | 109.4° |
| C15 | C16 | N17 | 129.6° | 125.1° |
| C15 | C16 | O20 | 116.5° | 125.1° |
| C16 | C15 | H43 | 110.7° | 109.5° |
| C16 | C15 | H42 | 110.7° | 109.5° |
| N17 | C16 | O20 | 113.9° | 109.8° |
| C16 | N17 | C18 | 104.1° | 108.6° |
| C16 | O20 | C19 | 105.4° | 108.3° |
| N17 | C18 | C19 | 109.1° | 106.7° |
| N17 | C18 | C26 | 121.5° | 126.6° |
| C19 | C18 | C26 | 129.3° | 126.7° |
| C18 | C19 | O20 | 107.5° | 106.6° |
| C18 | C19 | N21 | 133.2° | 126.7° |
| C18 | C26 | N27 | 177.9° | 179.9° |
| O20 | C19 | N21 | 119.3° | 126.7° |
| C19 | N21 | C22 | 123.0° | 111.0° |
| C19 | N21 | C25 | 120.1° | 111.0° |
| C22 | N21 | C25 | 110.6° | 105.9° |
| N21 | C22 | C23 | 106.3° | 107.0° |
| N21 | C22 | H44 | 110.3° | 109.9° |
| N21 | C22 | H45 | 110.3° | 110.1° |
| N21 | C25 | C24 | 104.7° | 103.2° |
| N21 | C25 | H51 | 110.7° | 110.7° |
| N21 | C25 | H50 | 110.6° | 110.8° |
| C22 | C23 | C24 | 105.8° | 105.2° |
| C23 | C22 | H44 | 110.3° | 109.9° |
| C23 | C22 | H45 | 110.3° | 109.9° |
| C22 | C23 | H46 | 110.4° | 110.3° |
| C22 | C23 | H47 | 110.4° | 110.3° |
| C23 | C24 | C25 | 106.1° | 102.9° |
| C24 | C23 | H46 | 110.4° | 110.3° |
| C24 | C23 | H47 | 110.4° | 110.3° |
| C23 | C24 | H48 | 110.3° | 110.7° |
| C23 | C24 | H49 | 110.3° | 110.8° |
| C25 | C24 | H48 | 110.3° | 110.7° |
| C25 | C24 | H49 | 110.3° | 110.7° |
| C24 | C25 | H51 | 110.7° | 110.7° |
| C24 | C25 | H50 | 110.7° | 110.6° |
| H35 | C11 | H33 | 109.4° | 109.5° |
| H35 | C11 | H34 | 109.5° | 109.5° |
| H33 | C11 | H34 | 109.5° | 109.5° |
| H39 | C13 | H41 | 109.4° | 109.5° |
| H39 | C13 | H40 | 109.4° | 109.5° |
| H41 | C13 | H40 | 109.5° | 109.5° |
| H43 | C15 | H42 | 109.5° | 109.4° |
| H44 | C22 | H45 | 109.5° | 109.9° |
| H46 | C23 | H47 | 109.5° | 110.4° |
| H48 | C24 | H49 | 109.5° | 110.8° |
| H51 | C25 | H50 | 109.5° | 110.6° |
| H30 | C9 | H31 | 109.5° | 109.5° |
| H30 | C9 | H32 | 109.5° | 109.5° |
| H31 | C9 | H32 | 109.5° | 109.5° |
| H38 | C12 | H36 | 109.5° | 109.5° |
| H38 | C12 | H37 | 109.5° | 109.5° |
| H36 | C12 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H28 | 180.0° | 179.7° |
| C1 | C2 | C3 | C7 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C9 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.3° | 0.1° |
| C2 | C1 | C6 | C10 | 178.8° | 180.0° |
| C1 | C2 | C7 | N8 | 174.1° | 100.9° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C6 | C1 | C2 | C7 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | C10 | 177.4° | 180.0° |
| C1 | C6 | C5 | O14 | 178.9° | 180.0° |
| C1 | C6 | C10 | C11 | 111.6° | 0.0° |
| C1 | C6 | C10 | C12 | 129.0° | 120.0° |
| C1 | C6 | C10 | C13 | 5.3° | 120.0° |
| C2 | C3 | C4 | C9 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | N8 | 5.3° | 79.1° |
| C3 | C2 | C1 | H28 | 178.8° | 179.7° |
| C2 | C3 | C4 | H29 | 179.9° | 180.0° |
| C2 | C3 | C9 | H30 | 89.8° | 90.0° |
| C2 | C3 | C9 | H31 | 150.2° | 150.0° |
| C2 | C3 | C9 | H32 | 30.2° | 30.0° |
| C7 | C2 | C3 | C4 | 179.9° | 180.0° |
| C7 | C2 | C3 | C9 | 0.5° | 0.0° |
| C7 | C2 | C1 | H28 | 0.5° | 0.3° |
| C3 | C4 | C5 | H29 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | O14 | 179.5° | 180.0° |
| C4 | C3 | C9 | H30 | 89.8° | 90.1° |
| C4 | C3 | C9 | H31 | 30.2° | 30.0° |
| C4 | C3 | C9 | H32 | 150.2° | 150.0° |
| C9 | C3 | C4 | C5 | 179.7° | 180.0° |
| C9 | C3 | C4 | H29 | 0.2° | 0.0° |
| C3 | C9 | H30 | H31 | 120.0° | 120.0° |
| C3 | C9 | H30 | H32 | 120.0° | 120.0° |
| C3 | C9 | H31 | H32 | 120.0° | 120.0° |
| C4 | C5 | C6 | O14 | 179.8° | 179.9° |
| C4 | C5 | C6 | C10 | 178.3° | 180.0° |
| C4 | C5 | O14 | C15 | 16.3° | 0.0° |
| C5 | C6 | C10 | C11 | 65.7° | 180.0° |
| C5 | C6 | C10 | C12 | 53.7° | 60.0° |
| C5 | C6 | C10 | C13 | 177.4° | 60.0° |
| C6 | C5 | O14 | C15 | 163.9° | 179.9° |
| C5 | C6 | C1 | H28 | 178.7° | 179.7° |
| C6 | C5 | C4 | H29 | 179.7° | 180.0° |
| O14 | C5 | C6 | C10 | 1.5° | 0.1° |
| C5 | O14 | C15 | C16 | 160.0° | 180.0° |
| C5 | O14 | C15 | H43 | 80.8° | 59.9° |
| C5 | O14 | C15 | H42 | 40.8° | 60.0° |
| O14 | C5 | C4 | H29 | 0.5° | 0.0° |
| C6 | C10 | C11 | C12 | 122.3° | 120.0° |
| C6 | C10 | C11 | C13 | 119.0° | 120.0° |
| C6 | C10 | C12 | C13 | 123.4° | 120.0° |
| C6 | C10 | C11 | H35 | 180.0° | 60.0° |
| C6 | C10 | C11 | H33 | 60.0° | 59.9° |
| C6 | C10 | C11 | H34 | 60.0° | 180.0° |
| C6 | C10 | C13 | H39 | 180.0° | 60.0° |
| C6 | C10 | C13 | H41 | 60.0° | 60.0° |
| C6 | C10 | C13 | H40 | 60.0° | 180.0° |
| C10 | C6 | C1 | H28 | 1.2° | 0.3° |
| C6 | C10 | C12 | H38 | 180.0° | 180.0° |
| C6 | C10 | C12 | H36 | 60.0° | 60.0° |
| C6 | C10 | C12 | H37 | 60.0° | 60.0° |
| C11 | C10 | C12 | C13 | 116.4° | 120.0° |
| C10 | C11 | H35 | H33 | 120.0° | 120.0° |
| C10 | C11 | H35 | H34 | 120.0° | 120.0° |
| C10 | C11 | H33 | H34 | 120.0° | 120.0° |
| C11 | C10 | C13 | H39 | 61.6° | 60.0° |
| C11 | C10 | C13 | H41 | 178.4° | 180.0° |
| C11 | C10 | C13 | H40 | 58.4° | 60.0° |
| C11 | C10 | C12 | H38 | 59.7° | 60.0° |
| C11 | C10 | C12 | H36 | 60.2° | 180.0° |
| C11 | C10 | C12 | H37 | 179.8° | 60.0° |
| C12 | C10 | C11 | H35 | 57.7° | 60.0° |
| C12 | C10 | C11 | H33 | 177.7° | 179.9° |
| C12 | C10 | C11 | H34 | 62.3° | 60.0° |
| C12 | C10 | C13 | H39 | 55.3° | 180.0° |
| C12 | C10 | C13 | H41 | 64.7° | 60.0° |
| C12 | C10 | C13 | H40 | 175.2° | 60.0° |
| C10 | C12 | H38 | H36 | 120.0° | 120.0° |
| C10 | C12 | H38 | H37 | 120.0° | 120.0° |
| C10 | C12 | H36 | H37 | 120.0° | 120.0° |
| C13 | C10 | C11 | H35 | 61.0° | 180.0° |
| C13 | C10 | C11 | H33 | 58.9° | 60.0° |
| C13 | C10 | C11 | H34 | 179.0° | 60.0° |
| C10 | C13 | H39 | H41 | 120.0° | 120.0° |
| C10 | C13 | H39 | H40 | 120.0° | 120.0° |
| C10 | C13 | H41 | H40 | 120.0° | 120.0° |
| C13 | C10 | C12 | H38 | 56.6° | 60.0° |
| C13 | C10 | C12 | H36 | 176.6° | 60.0° |
| C13 | C10 | C12 | H37 | 63.4° | 180.0° |
| O14 | C15 | C16 | H43 | 119.2° | 120.0° |
| O14 | C15 | C16 | H42 | 119.2° | 120.0° |
| O14 | C15 | C16 | N17 | 99.3° | 90.0° |
| O14 | C15 | C16 | O20 | 80.0° | 90.2° |
| O14 | C15 | H43 | H42 | 122.3° | 119.9° |
| C15 | C16 | N17 | O20 | 179.4° | 179.9° |
| C15 | C16 | N17 | C18 | 179.1° | 179.9° |
| C15 | C16 | O20 | C19 | 179.6° | 180.0° |
| C16 | C15 | H43 | H42 | 122.3° | 120.0° |
| C16 | N17 | C18 | C19 | 0.6° | 0.1° |
| C16 | N17 | C18 | C26 | 179.4° | 179.9° |
| N17 | C16 | O20 | C19 | 0.2° | 0.2° |
| N17 | C16 | C15 | H43 | 19.9° | 30.1° |
| N17 | C16 | C15 | H42 | 141.5° | 150.1° |
| O20 | C16 | N17 | C18 | 0.3° | 0.2° |
| C16 | O20 | C19 | C18 | 0.5° | 0.1° |
| C16 | O20 | C19 | N21 | 179.3° | 179.8° |
| O20 | C16 | C15 | H43 | 160.8° | 149.8° |
| O20 | C16 | C15 | H42 | 39.2° | 29.8° |
| N17 | C18 | C19 | C26 | 179.9° | 180.0° |
| N17 | C18 | C19 | O20 | 0.8° | 0.0° |
| N17 | C18 | C19 | N21 | 179.3° | 180.0° |
| N17 | C18 | C26 | N27 | 169.7° | 121.1° |
| C18 | C19 | O20 | N21 | 178.8° | 179.9° |
| C18 | C19 | N21 | C22 | 169.5° | 180.0° |
| C18 | C19 | N21 | C25 | 20.3° | 62.6° |
| C19 | C18 | C26 | N27 | 10.2° | 58.9° |
| C26 | C18 | C19 | O20 | 179.3° | 180.0° |
| C26 | C18 | C19 | N21 | 0.8° | 0.1° |
| O20 | C19 | N21 | C22 | 12.1° | 0.1° |
| O20 | C19 | N21 | C25 | 161.3° | 117.5° |
| C19 | N21 | C22 | C25 | 151.8° | 120.5° |
| C19 | N21 | C22 | C23 | 157.5° | 145.9° |
| C19 | N21 | C25 | C24 | 172.5° | 159.7° |
| C19 | N21 | C22 | H44 | 38.0° | 94.8° |
| C19 | N21 | C22 | H45 | 83.0° | 26.4° |
| C19 | N21 | C25 | H51 | 68.2° | 41.3° |
| C19 | N21 | C25 | H50 | 53.3° | 81.8° |
| N21 | C22 | C23 | H44 | 119.5° | 119.3° |
| N21 | C22 | C23 | H45 | 119.5° | 119.6° |
| N21 | C22 | C23 | C24 | 10.8° | 1.2° |
| C22 | N21 | C25 | C24 | 19.8° | 39.3° |
| N21 | C22 | H44 | H45 | 121.5° | 121.3° |
| N21 | C22 | C23 | H46 | 108.7° | 120.1° |
| N21 | C22 | C23 | H47 | 130.2° | 117.7° |
| C22 | N21 | C25 | H51 | 139.0° | 79.2° |
| C22 | N21 | C25 | H50 | 99.4° | 157.7° |
| C25 | N21 | C22 | C23 | 5.7° | 25.4° |
| N21 | C25 | C24 | C23 | 25.9° | 37.4° |
| N21 | C25 | C24 | H51 | 119.2° | 118.5° |
| N21 | C25 | C24 | H50 | 119.2° | 118.6° |
| C25 | N21 | C22 | H44 | 113.8° | 144.7° |
| C25 | N21 | C22 | H45 | 125.2° | 94.1° |
| N21 | C25 | C24 | H48 | 145.4° | 155.8° |
| N21 | C25 | C24 | H49 | 93.6° | 81.0° |
| N21 | C25 | H51 | H50 | 122.2° | 123.2° |
| C22 | C23 | C24 | H46 | 119.4° | 118.9° |
| C22 | C23 | C24 | H47 | 119.4° | 118.9° |
| C22 | C23 | C24 | C25 | 22.8° | 22.0° |
| C23 | C22 | H44 | H45 | 121.5° | 121.1° |
| C22 | C23 | H46 | H47 | 121.7° | 122.2° |
| C22 | C23 | C24 | H48 | 142.2° | 140.3° |
| C22 | C23 | C24 | H49 | 96.7° | 96.4° |
| C23 | C24 | C25 | H48 | 119.5° | 118.3° |
| C23 | C24 | C25 | H49 | 119.5° | 118.4° |
| C24 | C23 | C22 | H44 | 130.2° | 120.5° |
| C24 | C23 | C22 | H45 | 108.7° | 118.3° |
| C24 | C23 | H46 | H47 | 121.7° | 122.1° |
| C23 | C24 | H48 | H49 | 121.6° | 123.3° |
| C23 | C24 | C25 | H51 | 145.2° | 81.0° |
| C23 | C24 | C25 | H50 | 93.3° | 156.0° |
| C25 | C24 | C23 | H46 | 96.6° | 96.9° |
| C25 | C24 | C23 | H47 | 142.2° | 140.9° |
| C25 | C24 | H48 | H49 | 121.6° | 123.2° |
| C24 | C25 | H51 | H50 | 122.2° | 123.0° |
| H35 | C11 | H33 | H34 | 120.0° | 120.1° |
| H39 | C13 | H41 | H40 | 120.0° | 120.0° |
| H44 | C22 | C23 | H46 | 10.8° | 120.6° |
| H44 | C22 | C23 | H47 | 110.3° | 1.6° |
| H45 | C22 | C23 | H46 | 131.8° | 0.5° |
| H45 | C22 | C23 | H47 | 10.7° | 122.8° |
| H46 | C23 | C24 | H48 | 22.8° | 21.4° |
| H46 | C23 | C24 | H49 | 143.9° | 144.7° |
| H47 | C23 | C24 | H48 | 98.3° | 100.8° |
| H47 | C23 | C24 | H49 | 22.7° | 22.5° |
| H48 | C24 | C25 | H51 | 95.4° | 37.3° |
| H48 | C24 | C25 | H50 | 26.2° | 85.7° |
| H49 | C24 | C25 | H51 | 25.7° | 160.6° |
| H49 | C24 | C25 | H50 | 147.2° | 37.6° |
| H30 | C9 | H31 | H32 | 120.0° | 120.0° |
| H38 | C12 | H36 | H37 | 120.0° | 120.0° |
