YNI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C12 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C3 | CL11 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | O14 | sing | 1.36Å | 1.34Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C9 | sing | 1.53Å | 1.61Å | |
| C7 | C10 | sing | 1.53Å | 1.57Å | |
| C12 | N13 | trip | 1.14Å | 1.22Å | |
| O14 | C15 | sing | 1.43Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.45Å | |
| C16 | N17 | doub | 1.31Å | 1.38Å | Aromatic |
| C16 | N20 | sing | 1.35Å | 1.43Å | Aromatic |
| N17 | C18 | sing | 1.34Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.41Å | Aromatic |
| C19 | N20 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | C21 | sing | 1.48Å | 1.43Å | |
| N20 | C27 | sing | 1.46Å | 1.41Å | |
| C21 | C22 | doub | 1.40Å | 1.34Å | Aromatic |
| C21 | N26 | sing | 1.34Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | N24 | doub | 1.33Å | 1.37Å | Aromatic |
| C23 | O28 | sing | 1.35Å | 1.36Å | |
| N24 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| C25 | N26 | doub | 1.32Å | 1.31Å | Aromatic |
| O28 | C29 | sing | 1.43Å | 1.45Å | |
| C10 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.09Å | 1.10Å | |
| C15 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H45 | sing | 1.08Å | 1.08Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.9° | 120.0° |
| C1 | C2 | C3 | 118.2° | 119.8° |
| C1 | C2 | C12 | 117.2° | 120.1° |
| C2 | C1 | H30 | 118.1° | 120.0° |
| C1 | C6 | C5 | 117.2° | 120.1° |
| C1 | C6 | C7 | 119.6° | 120.0° |
| C6 | C1 | H30 | 118.1° | 120.0° |
| C3 | C2 | C12 | 124.5° | 120.1° |
| C2 | C3 | C4 | 120.2° | 119.8° |
| C2 | C3 | CL11 | 121.4° | 120.1° |
| C2 | C12 | N13 | 176.1° | 180.0° |
| C4 | C3 | CL11 | 118.3° | 120.1° |
| C3 | C4 | C5 | 117.7° | 120.1° |
| C3 | C4 | H31 | 121.1° | 120.0° |
| C4 | C5 | C6 | 122.8° | 120.2° |
| C4 | C5 | O14 | 122.2° | 119.8° |
| C5 | C4 | H31 | 121.1° | 119.9° |
| C6 | C5 | O14 | 114.9° | 119.9° |
| C5 | C6 | C7 | 123.1° | 120.0° |
| C5 | O14 | C15 | 114.2° | 117.1° |
| C6 | C7 | C8 | 114.6° | 109.4° |
| C6 | C7 | C9 | 106.0° | 109.4° |
| C6 | C7 | C10 | 115.8° | 109.5° |
| C8 | C7 | C9 | 105.2° | 109.5° |
| C8 | C7 | C10 | 102.8° | 109.5° |
| C7 | C8 | H32 | 109.5° | 109.5° |
| C7 | C8 | H34 | 109.5° | 109.4° |
| C7 | C8 | H33 | 109.5° | 109.5° |
| C9 | C7 | C10 | 112.1° | 109.5° |
| C7 | C9 | H35 | 109.5° | 109.5° |
| C7 | C9 | H36 | 109.5° | 109.4° |
| C7 | C9 | H37 | 109.5° | 109.5° |
| C7 | C10 | H39 | 109.5° | 109.5° |
| C7 | C10 | H40 | 109.5° | 109.5° |
| C7 | C10 | H38 | 109.5° | 109.5° |
| O14 | C15 | C16 | 105.3° | 109.5° |
| O14 | C15 | H42 | 110.5° | 109.5° |
| O14 | C15 | H41 | 110.5° | 109.5° |
| C15 | C16 | N17 | 122.6° | 125.5° |
| C15 | C16 | N20 | 126.0° | 125.5° |
| C16 | C15 | H42 | 110.5° | 109.5° |
| C16 | C15 | H41 | 110.5° | 109.5° |
| N17 | C16 | N20 | 111.3° | 109.0° |
| C16 | N17 | C18 | 103.4° | 109.6° |
| C16 | N20 | C19 | 106.7° | 107.1° |
| C16 | N20 | C27 | 125.9° | 126.5° |
| N17 | C18 | C19 | 111.4° | 107.9° |
| N17 | C18 | H43 | 124.3° | 126.0° |
| C18 | C19 | N20 | 107.2° | 106.4° |
| C18 | C19 | C21 | 127.2° | 126.8° |
| C19 | C18 | H43 | 124.3° | 126.1° |
| N20 | C19 | C21 | 125.6° | 126.8° |
| C19 | N20 | C27 | 127.3° | 126.4° |
| C19 | C21 | C22 | 123.7° | 120.5° |
| C19 | C21 | N26 | 112.1° | 120.5° |
| N20 | C27 | H46 | 109.5° | 109.5° |
| N20 | C27 | H48 | 109.5° | 109.5° |
| N20 | C27 | H47 | 109.5° | 109.5° |
| C22 | C21 | N26 | 124.2° | 118.9° |
| C21 | C22 | C23 | 113.4° | 118.2° |
| C21 | C22 | H44 | 123.3° | 120.9° |
| C21 | N26 | C25 | 117.0° | 120.8° |
| C22 | C23 | N24 | 124.6° | 119.1° |
| C22 | C23 | O28 | 114.3° | 120.5° |
| C23 | C22 | H44 | 123.3° | 120.8° |
| N24 | C23 | O28 | 121.2° | 120.5° |
| C23 | N24 | C25 | 115.9° | 121.0° |
| C23 | O28 | C29 | 120.8° | 117.0° |
| N24 | C25 | N26 | 124.8° | 122.0° |
| N24 | C25 | H45 | 117.6° | 119.0° |
| N26 | C25 | H45 | 117.6° | 119.0° |
| O28 | C29 | H50 | 109.5° | 109.5° |
| O28 | C29 | H49 | 109.5° | 109.5° |
| O28 | C29 | H51 | 109.4° | 109.5° |
| H39 | C10 | H40 | 109.5° | 109.5° |
| H39 | C10 | H38 | 109.5° | 109.4° |
| H40 | C10 | H38 | 109.5° | 109.5° |
| H42 | C15 | H41 | 109.5° | 109.5° |
| H46 | C27 | H48 | 109.5° | 109.4° |
| H46 | C27 | H47 | 109.5° | 109.5° |
| H48 | C27 | H47 | 109.5° | 109.5° |
| H32 | C8 | H34 | 109.5° | 109.5° |
| H32 | C8 | H33 | 109.5° | 109.5° |
| H34 | C8 | H33 | 109.5° | 109.4° |
| H35 | C9 | H36 | 109.5° | 109.5° |
| H35 | C9 | H37 | 109.5° | 109.5° |
| H36 | C9 | H37 | 109.4° | 109.5° |
| H50 | C29 | H49 | 109.5° | 109.5° |
| H50 | C29 | H51 | 109.5° | 109.5° |
| H49 | C29 | H51 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H30 | 180.0° | 179.7° |
| C1 | C2 | C3 | C12 | 175.6° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | CL11 | 175.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | C7 | 178.2° | 180.0° |
| C1 | C2 | C12 | N13 | 176.0° | 92.2° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | C12 | 176.1° | 180.0° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | C7 | 176.9° | 180.0° |
| C1 | C6 | C5 | O14 | 176.7° | 180.0° |
| C1 | C6 | C7 | C8 | 12.2° | 0.0° |
| C1 | C6 | C7 | C9 | 103.4° | 120.0° |
| C1 | C6 | C7 | C10 | 131.7° | 120.0° |
| C2 | C3 | C4 | CL11 | 175.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C12 | N13 | 8.4° | 87.8° |
| C3 | C2 | C1 | H30 | 179.8° | 179.7° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C12 | C2 | C3 | C4 | 175.2° | 180.0° |
| C12 | C2 | C3 | CL11 | 0.2° | 0.0° |
| C12 | C2 | C1 | H30 | 3.9° | 0.3° |
| C3 | C4 | C5 | H31 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C4 | C5 | O14 | 177.1° | 180.0° |
| CL11 | C3 | C4 | C5 | 175.5° | 180.0° |
| CL11 | C3 | C4 | H31 | 4.5° | 0.1° |
| C4 | C5 | C6 | O14 | 178.3° | 179.9° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | O14 | C15 | 9.0° | 0.0° |
| C5 | C6 | C7 | C8 | 171.0° | 180.0° |
| C5 | C6 | C7 | C9 | 73.5° | 60.0° |
| C5 | C6 | C7 | C10 | 51.4° | 60.0° |
| C6 | C5 | O14 | C15 | 172.7° | 180.0° |
| C5 | C6 | C1 | H30 | 178.8° | 179.7° |
| C6 | C5 | C4 | H31 | 178.9° | 180.0° |
| O14 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | O14 | C15 | C16 | 169.5° | 180.0° |
| C5 | O14 | C15 | H42 | 71.2° | 60.0° |
| C5 | O14 | C15 | H41 | 50.1° | 60.0° |
| O14 | C5 | C4 | H31 | 2.9° | 0.1° |
| C6 | C7 | C8 | C9 | 115.9° | 120.0° |
| C6 | C7 | C8 | C10 | 126.5° | 120.0° |
| C6 | C7 | C9 | C10 | 127.2° | 120.0° |
| C6 | C7 | C10 | H39 | 180.0° | 60.0° |
| C6 | C7 | C10 | H40 | 60.0° | 180.0° |
| C6 | C7 | C10 | H38 | 60.0° | 60.0° |
| C7 | C6 | C1 | H30 | 1.7° | 0.3° |
| C6 | C7 | C8 | H32 | 180.0° | 60.0° |
| C6 | C7 | C8 | H34 | 60.0° | 180.0° |
| C6 | C7 | C8 | H33 | 60.0° | 60.0° |
| C6 | C7 | C9 | H35 | 180.0° | 60.0° |
| C6 | C7 | C9 | H36 | 60.0° | 180.0° |
| C6 | C7 | C9 | H37 | 60.0° | 60.0° |
| C8 | C7 | C9 | C10 | 111.0° | 120.0° |
| C8 | C7 | C10 | H39 | 54.2° | 180.0° |
| C8 | C7 | C10 | H40 | 174.3° | 60.0° |
| C8 | C7 | C10 | H38 | 65.7° | 60.0° |
| C7 | C8 | H32 | H34 | 120.0° | 120.0° |
| C7 | C8 | H32 | H33 | 120.0° | 120.1° |
| C7 | C8 | H34 | H33 | 120.0° | 120.0° |
| C8 | C7 | C9 | H35 | 58.2° | 59.9° |
| C8 | C7 | C9 | H36 | 61.8° | 60.0° |
| C8 | C7 | C9 | H37 | 178.3° | 180.0° |
| C9 | C7 | C10 | H39 | 58.3° | 60.0° |
| C9 | C7 | C10 | H40 | 61.7° | 60.0° |
| C9 | C7 | C10 | H38 | 178.3° | 179.9° |
| C9 | C7 | C8 | H32 | 64.1° | 180.0° |
| C9 | C7 | C8 | H34 | 175.9° | 60.0° |
| C9 | C7 | C8 | H33 | 55.9° | 59.9° |
| C7 | C9 | H35 | H36 | 120.0° | 119.9° |
| C7 | C9 | H35 | H37 | 120.0° | 120.0° |
| C7 | C9 | H36 | H37 | 120.0° | 119.9° |
| C7 | C10 | H39 | H40 | 120.0° | 120.1° |
| C7 | C10 | H39 | H38 | 120.0° | 120.0° |
| C7 | C10 | H40 | H38 | 120.0° | 120.1° |
| C10 | C7 | C8 | H32 | 53.4° | 60.0° |
| C10 | C7 | C8 | H34 | 66.6° | 60.0° |
| C10 | C7 | C8 | H33 | 173.4° | 180.0° |
| C10 | C7 | C9 | H35 | 52.8° | 180.0° |
| C10 | C7 | C9 | H36 | 172.8° | 60.0° |
| C10 | C7 | C9 | H37 | 67.3° | 60.0° |
| O14 | C15 | C16 | H42 | 119.3° | 120.0° |
| O14 | C15 | C16 | H41 | 119.3° | 120.0° |
| O14 | C15 | C16 | N17 | 110.1° | 90.1° |
| O14 | C15 | C16 | N20 | 75.0° | 90.3° |
| O14 | C15 | H42 | H41 | 121.9° | 120.0° |
| C15 | C16 | N17 | N20 | 175.6° | 179.7° |
| C15 | C16 | N17 | C18 | 174.5° | 180.0° |
| C15 | C16 | N20 | C19 | 174.1° | 180.0° |
| C15 | C16 | N20 | C27 | 9.5° | 0.0° |
| C16 | C15 | H42 | H41 | 122.0° | 120.0° |
| C16 | N17 | C18 | C19 | 0.4° | 0.2° |
| N17 | C16 | N20 | C19 | 1.3° | 0.3° |
| N17 | C16 | N20 | C27 | 175.2° | 179.7° |
| N17 | C16 | C15 | H42 | 9.2° | 29.9° |
| N17 | C16 | C15 | H41 | 130.6° | 149.9° |
| C16 | N17 | C18 | H43 | 179.6° | 179.9° |
| N20 | C16 | N17 | C18 | 1.0° | 0.3° |
| C16 | N20 | C19 | C18 | 1.0° | 0.2° |
| C16 | N20 | C19 | C27 | 176.4° | 180.0° |
| C16 | N20 | C19 | C21 | 177.4° | 179.8° |
| N20 | C16 | C15 | H42 | 165.7° | 149.7° |
| N20 | C16 | C15 | H41 | 44.3° | 29.7° |
| C16 | N20 | C27 | H46 | 180.0° | 97.3° |
| C16 | N20 | C27 | H48 | 60.0° | 142.7° |
| C16 | N20 | C27 | H47 | 60.0° | 22.7° |
| N17 | C18 | C19 | H43 | 180.0° | 180.0° |
| N17 | C18 | C19 | N20 | 0.4° | 0.0° |
| N17 | C18 | C19 | C21 | 177.9° | 180.0° |
| C18 | C19 | N20 | C21 | 178.4° | 180.0° |
| C18 | C19 | N20 | C27 | 175.4° | 179.8° |
| C18 | C19 | C21 | C22 | 31.0° | 173.2° |
| C18 | C19 | C21 | N26 | 152.5° | 6.5° |
| N20 | C19 | C21 | C22 | 151.0° | 6.8° |
| N20 | C19 | C21 | N26 | 25.5° | 173.5° |
| N20 | C19 | C18 | H43 | 179.6° | 180.0° |
| C19 | N20 | C27 | H46 | 4.2° | 82.7° |
| C19 | N20 | C27 | H48 | 124.3° | 37.3° |
| C19 | N20 | C27 | H47 | 115.7° | 157.3° |
| C21 | C19 | N20 | C27 | 6.2° | 0.2° |
| C19 | C21 | C22 | N26 | 176.1° | 179.7° |
| C19 | C21 | C22 | C23 | 174.5° | 180.0° |
| C19 | C21 | N26 | C25 | 173.8° | 179.8° |
| C21 | C19 | C18 | H43 | 2.1° | 0.0° |
| C19 | C21 | C22 | H44 | 5.5° | 0.1° |
| N20 | C27 | H46 | H48 | 120.0° | 120.0° |
| N20 | C27 | H46 | H47 | 120.0° | 120.0° |
| N20 | C27 | H48 | H47 | 120.0° | 120.1° |
| C21 | C22 | C23 | H44 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 0.9° | 0.0° |
| C21 | C22 | C23 | O28 | 179.7° | 180.0° |
| C22 | C21 | N26 | C25 | 2.7° | 0.5° |
| N26 | C21 | C22 | C23 | 1.6° | 0.3° |
| C21 | N26 | C25 | N24 | 1.3° | 0.5° |
| N26 | C21 | C22 | H44 | 178.5° | 179.8° |
| C21 | N26 | C25 | H45 | 178.7° | 180.0° |
| C22 | C23 | N24 | O28 | 179.4° | 180.0° |
| C22 | C23 | N24 | C25 | 2.1° | 0.0° |
| C22 | C23 | O28 | C29 | 179.8° | 180.0° |
| C23 | N24 | C25 | N26 | 1.0° | 0.3° |
| N24 | C23 | O28 | C29 | 0.8° | 0.0° |
| N24 | C23 | C22 | H44 | 179.1° | 180.0° |
| C23 | N24 | C25 | H45 | 179.1° | 179.7° |
| O28 | C23 | N24 | C25 | 178.5° | 180.0° |
| O28 | C23 | C22 | H44 | 0.3° | 0.1° |
| C23 | O28 | C29 | H50 | 180.0° | 60.0° |
| C23 | O28 | C29 | H49 | 60.0° | 60.0° |
| C23 | O28 | C29 | H51 | 60.0° | 179.9° |
| N24 | C25 | N26 | H45 | 180.0° | 179.5° |
| O28 | C29 | H50 | H49 | 120.0° | 120.0° |
| O28 | C29 | H50 | H51 | 120.0° | 120.1° |
| O28 | C29 | H49 | H51 | 120.0° | 120.0° |
| H39 | C10 | H40 | H38 | 120.0° | 119.9° |
| H46 | C27 | H48 | H47 | 120.0° | 120.0° |
| H32 | C8 | H34 | H33 | 120.0° | 120.0° |
| H35 | C9 | H36 | H37 | 120.0° | 120.1° |
| H50 | C29 | H49 | H51 | 120.0° | 120.0° |
