Y2Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.47Å | Aromatic |
| C2 | O16 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C21 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | CL15 | sing | 1.74Å | 1.71Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | O13 | sing | 1.36Å | 1.35Å | |
| O13 | C24 | sing | 1.43Å | 1.43Å | |
| O16 | C17 | sing | 1.43Å | 1.29Å | |
| C17 | F18 | sing | 1.40Å | 1.31Å | |
| C17 | F19 | sing | 1.40Å | 1.37Å | |
| C17 | F20 | sing | 1.40Å | 1.28Å | |
| C21 | N22 | sing | 1.35Å | 1.36Å | |
| C21 | O23 | doub | 1.22Å | 1.20Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C25 | N26 | sing | 1.37Å | 1.42Å | |
| C25 | N29 | doub | 1.29Å | 1.34Å | |
| N26 | C27 | sing | 1.35Å | 1.40Å | |
| N26 | C30 | sing | 1.47Å | 1.46Å | |
| C27 | N28 | sing | 1.35Å | 1.36Å | |
| C27 | O31 | doub | 1.22Å | 1.21Å | |
| N28 | N29 | sing | 1.40Å | 1.37Å | |
| C10 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H32 | sing | 1.08Å | 1.08Å | |
| C4 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H34 | sing | 1.08Å | 1.08Å | |
| C7 | H35 | sing | 1.08Å | 1.08Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| N22 | H41 | sing | 0.97Å | 1.00Å | |
| N22 | H40 | sing | 0.97Å | 1.00Å | |
| N28 | H44 | sing | 0.97Å | 1.00Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.2° |
| C1 | C2 | C3 | 117.7° | 120.1° |
| C1 | C2 | O16 | 132.9° | 120.0° |
| C2 | C1 | H32 | 119.9° | 119.9° |
| C1 | C6 | C5 | 121.4° | 120.1° |
| C6 | C1 | H32 | 119.9° | 119.9° |
| C1 | C6 | H34 | 119.3° | 119.9° |
| C3 | C2 | O16 | 108.3° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.8° |
| C2 | C3 | C12 | 125.1° | 120.1° |
| C2 | O16 | C17 | 126.4° | 117.0° |
| C4 | C3 | C12 | 115.4° | 120.1° |
| C3 | C4 | C5 | 121.0° | 119.8° |
| C3 | C4 | H33 | 119.5° | 120.1° |
| C3 | C12 | C7 | 122.3° | 120.1° |
| C3 | C12 | C11 | 119.9° | 120.2° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | C21 | 120.1° | 120.0° |
| C5 | C4 | H33 | 119.5° | 120.1° |
| C6 | C5 | C21 | 119.0° | 120.0° |
| C5 | C6 | H34 | 119.3° | 119.9° |
| C5 | C21 | N22 | 116.9° | 120.0° |
| C5 | C21 | O23 | 123.8° | 120.0° |
| C8 | C7 | C12 | 117.3° | 119.9° |
| C7 | C8 | C9 | 124.4° | 120.2° |
| C7 | C8 | CL15 | 118.2° | 119.9° |
| C8 | C7 | H35 | 121.4° | 120.1° |
| C7 | C12 | C11 | 117.7° | 119.7° |
| C12 | C7 | H35 | 121.4° | 120.0° |
| C9 | C8 | CL15 | 117.3° | 119.9° |
| C8 | C9 | C10 | 117.5° | 120.3° |
| C8 | C9 | C14 | 124.2° | 119.8° |
| C10 | C9 | C14 | 118.3° | 119.9° |
| C9 | C10 | C11 | 119.0° | 120.1° |
| C9 | C10 | H36 | 120.5° | 119.9° |
| C9 | C14 | H37 | 109.5° | 109.4° |
| C9 | C14 | H38 | 109.4° | 109.5° |
| C9 | C14 | H39 | 109.5° | 109.5° |
| C10 | C11 | C12 | 123.9° | 119.8° |
| C10 | C11 | O13 | 121.2° | 120.1° |
| C11 | C10 | H36 | 120.5° | 120.0° |
| C12 | C11 | O13 | 114.9° | 120.1° |
| C11 | O13 | C24 | 116.1° | 117.0° |
| O13 | C24 | C25 | 112.3° | 109.4° |
| O13 | C24 | H43 | 108.8° | 109.5° |
| O13 | C24 | H42 | 108.8° | 109.5° |
| O16 | C17 | F18 | 115.2° | 109.4° |
| O16 | C17 | F19 | 94.6° | 109.5° |
| O16 | C17 | F20 | 118.1° | 109.4° |
| F18 | C17 | F19 | 112.2° | 109.5° |
| F18 | C17 | F20 | 110.9° | 109.5° |
| F19 | C17 | F20 | 103.9° | 109.5° |
| N22 | C21 | O23 | 119.0° | 120.0° |
| C21 | N22 | H41 | 120.0° | 120.0° |
| C21 | N22 | H40 | 120.0° | 120.0° |
| C24 | C25 | N26 | 123.1° | 125.5° |
| C24 | C25 | N29 | 126.1° | 125.6° |
| C25 | C24 | H43 | 108.7° | 109.4° |
| C25 | C24 | H42 | 108.7° | 109.5° |
| N26 | C25 | N29 | 110.4° | 108.8° |
| C25 | N26 | C27 | 106.3° | 108.3° |
| C25 | N26 | C30 | 130.1° | 125.9° |
| C25 | N29 | N28 | 105.1° | 108.2° |
| C27 | N26 | C30 | 123.5° | 125.8° |
| N26 | C27 | N28 | 104.6° | 107.4° |
| N26 | C27 | O31 | 126.3° | 126.3° |
| N26 | C30 | H45 | 109.5° | 109.4° |
| N26 | C30 | H47 | 109.5° | 109.4° |
| N26 | C30 | H46 | 109.4° | 109.5° |
| N28 | C27 | O31 | 129.1° | 126.3° |
| C27 | N28 | N29 | 113.5° | 107.3° |
| C27 | N28 | H44 | 123.3° | 126.3° |
| N29 | N28 | H44 | 123.3° | 126.4° |
| H43 | C24 | H42 | 109.5° | 109.5° |
| H37 | C14 | H38 | 109.5° | 109.4° |
| H37 | C14 | H39 | 109.5° | 109.5° |
| H38 | C14 | H39 | 109.5° | 109.5° |
| H41 | N22 | H40 | 120.0° | 120.0° |
| H45 | C30 | H47 | 109.5° | 109.5° |
| H45 | C30 | H46 | 109.5° | 109.5° |
| H47 | C30 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H32 | 180.0° | 179.8° |
| C1 | C2 | C3 | O16 | 169.7° | 180.0° |
| C1 | C2 | C3 | C4 | 5.7° | 0.0° |
| C1 | C2 | C3 | C12 | 170.2° | 180.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C1 | C2 | O16 | C17 | 40.8° | 0.0° |
| C2 | C1 | C6 | H34 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 3.8° | 0.0° |
| C6 | C1 | C2 | O16 | 170.4° | 180.0° |
| C1 | C6 | C5 | C4 | 4.4° | 0.1° |
| C1 | C6 | C5 | H34 | 180.0° | 179.9° |
| C1 | C6 | C5 | C21 | 166.1° | 180.0° |
| C2 | C3 | C4 | C12 | 176.3° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.0° |
| C2 | C3 | C12 | C7 | 110.1° | 115.0° |
| C2 | C3 | C12 | C11 | 74.6° | 65.0° |
| C3 | C2 | O16 | C17 | 126.7° | 180.0° |
| C3 | C2 | C1 | H32 | 176.2° | 179.7° |
| C2 | C3 | C4 | H33 | 177.4° | 180.0° |
| O16 | C2 | C3 | C4 | 175.4° | 180.0° |
| O16 | C2 | C3 | C12 | 0.5° | 0.0° |
| C2 | O16 | C17 | F18 | 163.7° | 59.9° |
| C2 | O16 | C17 | F19 | 79.1° | 180.0° |
| C2 | O16 | C17 | F20 | 29.3° | 60.0° |
| O16 | C2 | C1 | H32 | 9.5° | 0.3° |
| C3 | C4 | C5 | H33 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.4° | 0.1° |
| C3 | C4 | C5 | C21 | 168.0° | 179.9° |
| C4 | C3 | C12 | C7 | 65.9° | 65.0° |
| C4 | C3 | C12 | C11 | 109.4° | 115.0° |
| C12 | C3 | C4 | C5 | 173.7° | 179.9° |
| C3 | C12 | C7 | C8 | 173.1° | 179.4° |
| C3 | C12 | C7 | C11 | 175.4° | 180.0° |
| C3 | C12 | C11 | C10 | 171.7° | 180.0° |
| C3 | C12 | C11 | O13 | 8.6° | 0.0° |
| C12 | C3 | C4 | H33 | 6.3° | 0.0° |
| C3 | C12 | C7 | H35 | 6.9° | 0.3° |
| C4 | C5 | C6 | C21 | 170.5° | 179.9° |
| C4 | C5 | C21 | N22 | 174.5° | 180.0° |
| C4 | C5 | C21 | O23 | 12.6° | 0.1° |
| C4 | C5 | C6 | H34 | 175.6° | 180.0° |
| C6 | C5 | C21 | N22 | 15.0° | 0.1° |
| C6 | C5 | C21 | O23 | 157.9° | 180.0° |
| C5 | C6 | C1 | H32 | 178.9° | 179.7° |
| C6 | C5 | C4 | H33 | 177.6° | 180.0° |
| C5 | C21 | N22 | O23 | 173.2° | 179.9° |
| C21 | C5 | C4 | H33 | 12.0° | 0.1° |
| C21 | C5 | C6 | H34 | 13.9° | 0.1° |
| C5 | C21 | N22 | H41 | 173.2° | 180.0° |
| C5 | C21 | N22 | H40 | 6.8° | 0.1° |
| C8 | C7 | C12 | H35 | 180.0° | 179.1° |
| C7 | C8 | C9 | CL15 | 179.6° | 179.1° |
| C7 | C8 | C9 | C10 | 3.6° | 0.5° |
| C7 | C8 | C9 | C14 | 176.0° | 179.4° |
| C8 | C7 | C12 | C11 | 2.3° | 0.6° |
| C12 | C7 | C8 | C9 | 1.4° | 0.9° |
| C12 | C7 | C8 | CL15 | 178.2° | 180.0° |
| C7 | C12 | C11 | C10 | 3.8° | 0.0° |
| C7 | C12 | C11 | O13 | 175.9° | 180.0° |
| C8 | C9 | C10 | C14 | 179.5° | 179.9° |
| C8 | C9 | C10 | C11 | 2.0° | 0.0° |
| C8 | C9 | C10 | H36 | 178.0° | 179.7° |
| C9 | C8 | C7 | H35 | 178.6° | 179.9° |
| C8 | C9 | C14 | H37 | 90.3° | 90.1° |
| C8 | C9 | C14 | H38 | 149.7° | 150.0° |
| C8 | C9 | C14 | H39 | 29.7° | 29.9° |
| CL15 | C8 | C9 | C10 | 176.0° | 179.7° |
| CL15 | C8 | C9 | C14 | 4.5° | 0.3° |
| CL15 | C8 | C7 | H35 | 1.8° | 0.9° |
| C9 | C10 | C11 | H36 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 1.6° | 0.3° |
| C9 | C10 | C11 | O13 | 178.0° | 179.7° |
| C10 | C9 | C14 | H37 | 90.2° | 90.0° |
| C10 | C9 | C14 | H38 | 29.8° | 29.9° |
| C10 | C9 | C14 | H39 | 149.8° | 150.0° |
| C14 | C9 | C10 | C11 | 177.5° | 180.0° |
| C14 | C9 | C10 | H36 | 2.5° | 0.4° |
| C9 | C14 | H37 | H38 | 120.0° | 120.0° |
| C9 | C14 | H37 | H39 | 120.0° | 120.0° |
| C9 | C14 | H38 | H39 | 120.0° | 120.1° |
| C10 | C11 | C12 | O13 | 179.7° | 180.0° |
| C10 | C11 | O13 | C24 | 8.2° | 0.0° |
| C12 | C11 | O13 | C24 | 172.1° | 180.0° |
| C12 | C11 | C10 | H36 | 178.4° | 179.9° |
| C11 | C12 | C7 | H35 | 177.8° | 179.7° |
| C11 | O13 | C24 | C25 | 177.7° | 180.0° |
| O13 | C11 | C10 | H36 | 1.9° | 0.1° |
| C11 | O13 | C24 | H43 | 61.9° | 60.0° |
| C11 | O13 | C24 | H42 | 57.3° | 60.0° |
| O13 | C24 | C25 | H43 | 120.4° | 120.0° |
| O13 | C24 | C25 | H42 | 120.4° | 120.0° |
| O13 | C24 | C25 | N26 | 69.0° | 180.0° |
| O13 | C24 | C25 | N29 | 118.1° | 0.3° |
| O13 | C24 | H43 | H42 | 118.7° | 120.1° |
| O16 | C17 | F18 | F19 | 106.8° | 120.1° |
| O16 | C17 | F18 | F20 | 137.6° | 119.9° |
| O16 | C17 | F19 | F20 | 120.5° | 120.0° |
| F18 | C17 | F19 | F20 | 119.9° | 120.0° |
| C21 | N22 | H41 | H40 | 180.0° | 179.9° |
| O23 | C21 | N22 | H41 | 0.0° | 0.1° |
| O23 | C21 | N22 | H40 | 180.0° | 180.0° |
| C24 | C25 | N26 | N29 | 173.9° | 179.8° |
| C24 | C25 | N26 | C27 | 172.8° | 180.0° |
| C24 | C25 | N26 | C30 | 5.1° | 0.0° |
| C24 | C25 | N29 | N28 | 172.5° | 180.0° |
| C25 | C24 | H43 | H42 | 118.7° | 120.0° |
| C25 | N26 | C27 | C30 | 178.0° | 180.0° |
| C25 | N26 | C27 | N28 | 0.6° | 0.1° |
| C25 | N26 | C27 | O31 | 177.9° | 179.8° |
| N26 | C25 | N29 | N28 | 1.2° | 0.3° |
| N26 | C25 | C24 | H43 | 170.6° | 60.0° |
| N26 | C25 | C24 | H42 | 51.4° | 60.0° |
| C25 | N26 | C30 | H45 | 180.0° | 90.0° |
| C25 | N26 | C30 | H47 | 60.0° | 150.0° |
| C25 | N26 | C30 | H46 | 60.0° | 30.0° |
| N29 | C25 | N26 | C27 | 1.1° | 0.3° |
| N29 | C25 | N26 | C30 | 179.0° | 179.7° |
| C25 | N29 | N28 | C27 | 0.8° | 0.2° |
| N29 | C25 | C24 | H43 | 2.3° | 119.7° |
| N29 | C25 | C24 | H42 | 121.5° | 120.3° |
| C25 | N29 | N28 | H44 | 179.2° | 179.9° |
| N26 | C27 | N28 | O31 | 178.4° | 180.0° |
| N26 | C27 | N28 | N29 | 0.1° | 0.0° |
| N26 | C27 | N28 | H44 | 179.9° | 180.0° |
| C27 | N26 | C30 | H45 | 2.5° | 90.0° |
| C27 | N26 | C30 | H47 | 117.5° | 30.0° |
| C27 | N26 | C30 | H46 | 122.5° | 150.0° |
| C30 | N26 | C27 | N28 | 178.6° | 179.9° |
| C30 | N26 | C27 | O31 | 0.1° | 0.2° |
| N26 | C30 | H45 | H47 | 120.0° | 120.0° |
| N26 | C30 | H45 | H46 | 120.0° | 120.0° |
| N26 | C30 | H47 | H46 | 120.0° | 120.0° |
| C27 | N28 | N29 | H44 | 180.0° | 179.9° |
| O31 | C27 | N28 | N29 | 178.5° | 180.0° |
| O31 | C27 | N28 | H44 | 1.4° | 0.1° |
| H32 | C1 | C6 | H34 | 1.1° | 0.2° |
| H37 | C14 | H38 | H39 | 120.0° | 120.0° |
| H45 | C30 | H47 | H46 | 120.0° | 120.0° |
