YEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.64Å | |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C13 | sing | 1.38Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.43Å | 1.46Å | |
| C3 | C6 | sing | 1.40Å | 1.30Å | Aromatic |
| C4 | N5 | trip | 1.14Å | 1.19Å | |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C7 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.62Å | |
| C8 | C11 | sing | 1.53Å | 1.57Å | |
| C12 | C13 | doub | 1.39Å | 1.33Å | Aromatic |
| C12 | O14 | sing | 1.36Å | 1.31Å | |
| O14 | C15 | sing | 1.43Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | N17 | doub | 1.31Å | 1.39Å | Aromatic |
| C16 | N24 | sing | 1.35Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.52Å | |
| C19 | N24 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.30Å | |
| C20 | O23 | doub | 1.22Å | 1.20Å | |
| N21 | C22 | sing | 1.47Å | 1.49Å | |
| N24 | C25 | sing | 1.46Å | 1.48Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| N21 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 125.5° | 120.0° |
| CL1 | C2 | C13 | 109.6° | 120.1° |
| C3 | C2 | C13 | 124.9° | 119.9° |
| C2 | C3 | C4 | 124.6° | 120.1° |
| C2 | C3 | C6 | 115.2° | 119.8° |
| C2 | C13 | C12 | 118.1° | 120.1° |
| C2 | C13 | H36 | 121.0° | 119.9° |
| C4 | C3 | C6 | 120.2° | 120.1° |
| C3 | C4 | N5 | 177.5° | 180.0° |
| C3 | C6 | C7 | 123.7° | 119.9° |
| C3 | C6 | H26 | 118.2° | 120.0° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C6 | C7 | C12 | 118.6° | 120.1° |
| C7 | C6 | H26 | 118.2° | 120.1° |
| C8 | C7 | C12 | 121.3° | 119.9° |
| C7 | C8 | C9 | 113.7° | 109.5° |
| C7 | C8 | C10 | 105.4° | 109.5° |
| C7 | C8 | C11 | 111.4° | 109.5° |
| C7 | C12 | C13 | 119.5° | 120.2° |
| C7 | C12 | O14 | 120.5° | 119.9° |
| C9 | C8 | C10 | 107.1° | 109.5° |
| C9 | C8 | C11 | 107.3° | 109.5° |
| C8 | C9 | H27 | 109.5° | 109.5° |
| C8 | C9 | H28 | 109.5° | 109.5° |
| C8 | C9 | H29 | 109.5° | 109.5° |
| C10 | C8 | C11 | 112.0° | 109.4° |
| C8 | C10 | H30 | 109.5° | 109.5° |
| C8 | C10 | H31 | 109.5° | 109.5° |
| C8 | C10 | H32 | 109.5° | 109.5° |
| C8 | C11 | H33 | 109.5° | 109.4° |
| C8 | C11 | H35 | 109.5° | 109.5° |
| C8 | C11 | H34 | 109.4° | 109.5° |
| C13 | C12 | O14 | 120.0° | 119.9° |
| C12 | C13 | H36 | 120.9° | 120.0° |
| C12 | O14 | C15 | 119.4° | 117.0° |
| O14 | C15 | C16 | 110.2° | 109.4° |
| O14 | C15 | H38 | 109.3° | 109.4° |
| O14 | C15 | H37 | 109.3° | 109.5° |
| C15 | C16 | N17 | 125.7° | 125.4° |
| C15 | C16 | N24 | 121.8° | 125.4° |
| C16 | C15 | H38 | 109.3° | 109.5° |
| C16 | C15 | H37 | 109.3° | 109.5° |
| N17 | C16 | N24 | 112.5° | 109.2° |
| C16 | N17 | C18 | 103.1° | 109.7° |
| C16 | N24 | C19 | 107.3° | 107.0° |
| C16 | N24 | C25 | 124.4° | 126.5° |
| N17 | C18 | C19 | 112.2° | 107.8° |
| N17 | C18 | H39 | 123.9° | 126.1° |
| C18 | C19 | C20 | 132.9° | 126.9° |
| C18 | C19 | N24 | 104.9° | 106.3° |
| C19 | C18 | H39 | 123.9° | 126.1° |
| C20 | C19 | N24 | 122.2° | 126.8° |
| C19 | C20 | N21 | 120.4° | 120.0° |
| C19 | C20 | O23 | 126.5° | 120.0° |
| C19 | N24 | C25 | 128.3° | 126.5° |
| N21 | C20 | O23 | 113.1° | 120.1° |
| C20 | N21 | C22 | 122.0° | 120.0° |
| C20 | N21 | H40 | 119.0° | 120.0° |
| N21 | C22 | H43 | 109.5° | 109.5° |
| N21 | C22 | H41 | 109.5° | 109.5° |
| N21 | C22 | H42 | 109.5° | 109.4° |
| C22 | N21 | H40 | 119.0° | 120.0° |
| N24 | C25 | H44 | 109.5° | 109.5° |
| N24 | C25 | H46 | 109.4° | 109.4° |
| N24 | C25 | H45 | 109.5° | 109.5° |
| H30 | C10 | H31 | 109.5° | 109.5° |
| H30 | C10 | H32 | 109.5° | 109.4° |
| H31 | C10 | H32 | 109.4° | 109.5° |
| H33 | C11 | H35 | 109.4° | 109.4° |
| H33 | C11 | H34 | 109.5° | 109.5° |
| H35 | C11 | H34 | 109.5° | 109.5° |
| H38 | C15 | H37 | 109.5° | 109.5° |
| H43 | C22 | H41 | 109.4° | 109.5° |
| H43 | C22 | H42 | 109.5° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.5° |
| H44 | C25 | H46 | 109.5° | 109.5° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| H46 | C25 | H45 | 109.5° | 109.5° |
| H27 | C9 | H28 | 109.5° | 109.5° |
| H27 | C9 | H29 | 109.4° | 109.5° |
| H28 | C9 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C13 | 179.6° | 180.0° |
| CL1 | C2 | C3 | C4 | 0.9° | 0.0° |
| CL1 | C2 | C3 | C6 | 179.4° | 180.0° |
| CL1 | C2 | C13 | C12 | 179.1° | 179.7° |
| CL1 | C2 | C13 | H36 | 0.8° | 0.0° |
| C2 | C3 | C4 | C6 | 178.3° | 180.0° |
| C2 | C3 | C4 | N5 | 110.1° | 69.4° |
| C2 | C3 | C6 | C7 | 2.5° | 0.1° |
| C3 | C2 | C13 | C12 | 0.5° | 0.3° |
| C3 | C2 | C13 | H36 | 179.5° | 180.0° |
| C2 | C3 | C6 | H26 | 177.6° | 180.0° |
| C13 | C2 | C3 | C4 | 179.5° | 180.0° |
| C13 | C2 | C3 | C6 | 1.1° | 0.0° |
| C2 | C13 | C12 | C7 | 0.8° | 0.5° |
| C2 | C13 | C12 | H36 | 180.0° | 179.7° |
| C2 | C13 | C12 | O14 | 178.3° | 180.0° |
| C4 | C3 | C6 | C7 | 179.0° | 180.0° |
| C4 | C3 | C6 | H26 | 0.9° | 0.0° |
| C6 | C3 | C4 | N5 | 68.3° | 110.6° |
| C3 | C6 | C7 | H26 | 180.0° | 180.0° |
| C3 | C6 | C7 | C8 | 178.5° | 180.0° |
| C3 | C6 | C7 | C12 | 2.3° | 0.2° |
| C6 | C7 | C8 | C12 | 176.1° | 179.8° |
| C6 | C7 | C8 | C9 | 6.7° | 0.0° |
| C6 | C7 | C8 | C10 | 110.3° | 120.0° |
| C6 | C7 | C8 | C11 | 128.0° | 120.0° |
| C6 | C7 | C12 | C13 | 0.5° | 0.5° |
| C6 | C7 | C12 | O14 | 179.6° | 179.9° |
| C7 | C8 | C9 | C10 | 116.0° | 120.0° |
| C7 | C8 | C9 | C11 | 123.6° | 120.0° |
| C7 | C8 | C10 | C11 | 121.3° | 120.0° |
| C8 | C7 | C12 | C13 | 176.6° | 179.7° |
| C8 | C7 | C12 | O14 | 4.3° | 0.3° |
| C7 | C8 | C10 | H30 | 180.0° | 60.0° |
| C7 | C8 | C10 | H31 | 60.0° | 180.0° |
| C7 | C8 | C10 | H32 | 60.0° | 60.0° |
| C7 | C8 | C11 | H33 | 180.0° | 60.1° |
| C7 | C8 | C11 | H35 | 60.0° | 180.0° |
| C7 | C8 | C11 | H34 | 60.0° | 60.0° |
| C8 | C7 | C6 | H26 | 1.6° | 0.0° |
| C7 | C8 | C9 | H27 | 180.0° | 60.0° |
| C7 | C8 | C9 | H28 | 60.0° | 180.0° |
| C7 | C8 | C9 | H29 | 60.0° | 60.0° |
| C12 | C7 | C8 | C9 | 177.2° | 179.7° |
| C12 | C7 | C8 | C10 | 65.8° | 59.7° |
| C12 | C7 | C8 | C11 | 55.9° | 60.2° |
| C7 | C12 | C13 | O14 | 179.1° | 179.5° |
| C7 | C12 | O14 | C15 | 173.5° | 180.0° |
| C7 | C12 | C13 | H36 | 179.3° | 179.7° |
| C12 | C7 | C6 | H26 | 177.7° | 179.8° |
| C9 | C8 | C10 | C11 | 117.4° | 120.0° |
| C9 | C8 | C10 | H30 | 58.7° | 180.0° |
| C9 | C8 | C10 | H31 | 61.4° | 60.0° |
| C9 | C8 | C10 | H32 | 178.7° | 60.1° |
| C9 | C8 | C11 | H33 | 55.1° | 59.9° |
| C9 | C8 | C11 | H35 | 175.0° | 59.9° |
| C9 | C8 | C11 | H34 | 65.0° | 180.0° |
| C8 | C9 | H27 | H28 | 120.0° | 120.1° |
| C8 | C9 | H27 | H29 | 120.0° | 120.0° |
| C8 | C9 | H28 | H29 | 120.0° | 120.0° |
| C8 | C10 | H30 | H31 | 120.0° | 120.0° |
| C8 | C10 | H30 | H32 | 120.0° | 120.0° |
| C8 | C10 | H31 | H32 | 120.0° | 120.0° |
| C10 | C8 | C11 | H33 | 62.2° | 179.9° |
| C10 | C8 | C11 | H35 | 57.8° | 60.1° |
| C10 | C8 | C11 | H34 | 177.8° | 60.0° |
| C10 | C8 | C9 | H27 | 64.0° | 60.0° |
| C10 | C8 | C9 | H28 | 176.0° | 60.0° |
| C10 | C8 | C9 | H29 | 56.0° | 180.0° |
| C11 | C8 | C10 | H30 | 58.7° | 60.0° |
| C11 | C8 | C10 | H31 | 178.7° | 60.0° |
| C11 | C8 | C10 | H32 | 61.3° | 179.9° |
| C8 | C11 | H33 | H35 | 120.0° | 119.9° |
| C8 | C11 | H33 | H34 | 120.0° | 120.0° |
| C8 | C11 | H35 | H34 | 120.0° | 120.1° |
| C11 | C8 | C9 | H27 | 56.4° | 180.0° |
| C11 | C8 | C9 | H28 | 63.6° | 60.0° |
| C11 | C8 | C9 | H29 | 176.4° | 60.0° |
| C13 | C12 | O14 | C15 | 5.6° | 0.5° |
| C12 | O14 | C15 | C16 | 177.3° | 180.0° |
| O14 | C12 | C13 | H36 | 1.7° | 0.3° |
| C12 | O14 | C15 | H38 | 62.6° | 60.0° |
| C12 | O14 | C15 | H37 | 57.2° | 60.0° |
| O14 | C15 | C16 | H38 | 120.1° | 119.9° |
| O14 | C15 | C16 | H37 | 120.1° | 120.0° |
| O14 | C15 | C16 | N17 | 110.8° | 90.0° |
| O14 | C15 | C16 | N24 | 71.1° | 90.3° |
| O14 | C15 | H38 | H37 | 119.7° | 120.0° |
| C15 | C16 | N17 | N24 | 178.3° | 179.7° |
| C15 | C16 | N17 | C18 | 177.3° | 180.0° |
| C15 | C16 | N24 | C19 | 178.4° | 179.9° |
| C15 | C16 | N24 | C25 | 0.3° | 0.0° |
| C16 | C15 | H38 | H37 | 119.7° | 120.0° |
| C16 | N17 | C18 | C19 | 1.5° | 0.2° |
| N17 | C16 | N24 | C19 | 0.0° | 0.2° |
| N17 | C16 | N24 | C25 | 178.7° | 179.7° |
| N17 | C16 | C15 | H38 | 9.3° | 29.9° |
| N17 | C16 | C15 | H37 | 129.1° | 150.0° |
| C16 | N17 | C18 | H39 | 178.4° | 179.9° |
| N24 | C16 | N17 | C18 | 0.9° | 0.3° |
| C16 | N24 | C19 | C18 | 1.0° | 0.1° |
| C16 | N24 | C19 | C20 | 179.1° | 179.8° |
| C16 | N24 | C19 | C25 | 178.6° | 179.9° |
| N24 | C16 | C15 | H38 | 168.8° | 149.8° |
| N24 | C16 | C15 | H37 | 49.0° | 29.7° |
| C16 | N24 | C25 | H44 | 180.0° | 95.4° |
| C16 | N24 | C25 | H46 | 60.0° | 144.6° |
| C16 | N24 | C25 | H45 | 60.0° | 24.7° |
| N17 | C18 | C19 | H39 | 180.0° | 179.9° |
| N17 | C18 | C19 | C20 | 178.5° | 180.0° |
| N17 | C18 | C19 | N24 | 1.6° | 0.1° |
| C18 | C19 | C20 | N24 | 179.9° | 179.9° |
| C18 | C19 | C20 | N21 | 1.3° | 4.9° |
| C18 | C19 | C20 | O23 | 180.0° | 175.0° |
| C18 | C19 | N24 | C25 | 177.7° | 179.8° |
| C19 | C20 | N21 | O23 | 178.9° | 179.9° |
| C19 | C20 | N21 | C22 | 179.1° | 174.9° |
| C20 | C19 | N24 | C25 | 2.3° | 0.2° |
| C20 | C19 | C18 | H39 | 1.6° | 0.1° |
| C19 | C20 | N21 | H40 | 1.0° | 5.0° |
| N24 | C19 | C20 | N21 | 178.6° | 175.0° |
| N24 | C19 | C20 | O23 | 0.1° | 5.1° |
| N24 | C19 | C18 | H39 | 178.4° | 180.0° |
| C19 | N24 | C25 | H44 | 1.6° | 84.7° |
| C19 | N24 | C25 | H46 | 118.4° | 35.3° |
| C19 | N24 | C25 | H45 | 121.6° | 155.2° |
| C20 | N21 | C22 | H40 | 180.0° | 180.0° |
| C20 | N21 | C22 | H43 | 180.0° | 60.0° |
| C20 | N21 | C22 | H41 | 60.0° | 60.0° |
| C20 | N21 | C22 | H42 | 60.0° | 180.0° |
| O23 | C20 | N21 | C22 | 0.2° | 5.2° |
| O23 | C20 | N21 | H40 | 179.8° | 174.9° |
| N21 | C22 | H43 | H41 | 120.0° | 120.0° |
| N21 | C22 | H43 | H42 | 120.0° | 120.0° |
| N21 | C22 | H41 | H42 | 120.0° | 120.0° |
| N24 | C25 | H44 | H46 | 120.0° | 119.9° |
| N24 | C25 | H44 | H45 | 120.0° | 120.0° |
| N24 | C25 | H46 | H45 | 120.0° | 120.0° |
| H30 | C10 | H31 | H32 | 120.0° | 120.0° |
| H33 | C11 | H35 | H34 | 120.0° | 120.0° |
| H43 | C22 | H41 | H42 | 120.0° | 120.1° |
| H43 | C22 | N21 | H40 | 0.0° | 120.0° |
| H41 | C22 | N21 | H40 | 120.0° | 120.0° |
| H42 | C22 | N21 | H40 | 120.0° | 0.0° |
| H44 | C25 | H46 | H45 | 120.0° | 120.1° |
| H27 | C9 | H28 | H29 | 119.9° | 120.0° |
