YMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | CL5 | sing | 1.74Å | 1.74Å | |
| C4 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.49Å | |
| C11 | C15 | sing | 1.47Å | 1.41Å | Aromatic |
| C12 | O13 | sing | 1.35Å | 1.30Å | |
| C12 | O14 | doub | 1.21Å | 1.22Å | |
| C15 | C16 | sing | 1.47Å | 1.41Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | N18 | doub | 1.32Å | 1.39Å | Aromatic |
| N18 | N19 | sing | 1.40Å | 1.37Å | Aromatic |
| N19 | C20 | sing | 1.34Å | 1.34Å | Aromatic |
| N19 | C21 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C25 | H42 | sing | 1.08Å | 1.08Å | |
| C26 | H43 | sing | 1.08Å | 1.08Å | |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C7 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.08Å | 1.08Å | |
| O13 | H35 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.8° | 119.8° |
| C1 | C2 | C8 | 121.2° | 119.9° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C2 | C1 | H28 | 109.5° | 109.5° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C3 | C2 | C8 | 118.1° | 120.3° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C2 | C3 | H31 | 119.7° | 120.0° |
| C2 | C8 | C7 | 121.6° | 120.2° |
| C2 | C8 | H33 | 119.2° | 119.9° |
| C3 | C4 | CL5 | 117.6° | 120.1° |
| C3 | C4 | C6 | 121.8° | 119.9° |
| C4 | C3 | H31 | 119.7° | 119.9° |
| CL5 | C4 | C6 | 120.6° | 120.0° |
| C4 | C6 | C7 | 117.3° | 119.7° |
| C4 | C6 | C9 | 123.8° | 120.1° |
| C7 | C6 | C9 | 118.9° | 120.2° |
| C6 | C7 | C8 | 120.7° | 119.9° |
| C6 | C7 | H32 | 119.6° | 120.1° |
| C6 | C9 | C10 | 120.7° | 118.9° |
| C6 | C9 | C17 | 120.9° | 118.9° |
| C8 | C7 | H32 | 119.7° | 120.0° |
| C7 | C8 | H33 | 119.2° | 119.9° |
| C10 | C9 | C17 | 118.5° | 122.3° |
| C9 | C10 | C11 | 121.1° | 121.2° |
| C9 | C10 | H34 | 119.5° | 119.4° |
| C9 | C17 | C16 | 121.9° | 120.4° |
| C9 | C17 | H36 | 119.0° | 119.8° |
| C10 | C11 | C12 | 117.5° | 120.6° |
| C10 | C11 | C15 | 120.4° | 118.8° |
| C11 | C10 | H34 | 119.5° | 119.4° |
| C12 | C11 | C15 | 122.0° | 120.5° |
| C11 | C12 | O13 | 115.4° | 120.0° |
| C11 | C12 | O14 | 121.4° | 120.0° |
| C11 | C15 | C16 | 119.2° | 118.6° |
| C11 | C15 | C20 | 136.2° | 134.8° |
| O13 | C12 | O14 | 123.1° | 120.0° |
| C12 | O13 | H35 | 109.5° | 117.0° |
| C16 | C15 | C20 | 104.5° | 106.6° |
| C15 | C16 | C17 | 118.9° | 118.8° |
| C15 | C16 | N18 | 110.9° | 106.7° |
| C15 | C20 | N19 | 106.9° | 108.0° |
| C15 | C20 | H37 | 126.6° | 126.0° |
| C17 | C16 | N18 | 130.1° | 134.5° |
| C16 | C17 | H36 | 119.0° | 119.8° |
| C16 | N18 | N19 | 104.0° | 108.9° |
| N18 | N19 | C20 | 113.6° | 109.9° |
| N18 | N19 | C21 | 120.4° | 125.1° |
| C20 | N19 | C21 | 126.0° | 125.1° |
| N19 | C20 | H37 | 126.6° | 126.0° |
| N19 | C21 | C22 | 112.4° | 109.5° |
| N19 | C21 | H38 | 108.7° | 109.5° |
| N19 | C21 | H39 | 108.7° | 109.5° |
| C21 | C22 | C23 | 121.0° | 120.0° |
| C21 | C22 | C27 | 120.6° | 120.0° |
| C22 | C21 | H38 | 108.7° | 109.5° |
| C22 | C21 | H39 | 108.7° | 109.5° |
| C23 | C22 | C27 | 118.4° | 120.0° |
| C22 | C23 | C24 | 120.8° | 120.0° |
| C22 | C23 | H40 | 119.6° | 120.0° |
| C22 | C27 | C26 | 120.7° | 120.0° |
| C22 | C27 | H44 | 119.6° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C24 | C23 | H40 | 119.6° | 120.0° |
| C23 | C24 | H41 | 119.9° | 120.1° |
| C24 | C25 | C26 | 119.6° | 120.0° |
| C25 | C24 | H41 | 119.9° | 119.9° |
| C24 | C25 | H42 | 120.2° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C26 | C25 | H42 | 120.2° | 120.0° |
| C25 | C26 | H43 | 119.8° | 120.0° |
| C27 | C26 | H43 | 119.8° | 120.0° |
| C26 | C27 | H44 | 119.6° | 120.0° |
| H38 | C21 | H39 | 109.4° | 109.5° |
| H29 | C1 | H28 | 109.5° | 109.4° |
| H29 | C1 | H30 | 109.4° | 109.5° |
| H28 | C1 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C8 | 179.3° | 179.7° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | C2 | C8 | C7 | 179.1° | 179.8° |
| C2 | C1 | H29 | H28 | 120.0° | 120.0° |
| C2 | C1 | H29 | H30 | 120.0° | 120.0° |
| C2 | C1 | H28 | H30 | 120.0° | 120.0° |
| C1 | C2 | C3 | H31 | 0.9° | 0.1° |
| C1 | C2 | C8 | H33 | 0.9° | 0.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL5 | 178.0° | 180.0° |
| C2 | C3 | C4 | C6 | 0.1° | 0.1° |
| C3 | C2 | C8 | C7 | 0.2° | 0.5° |
| C3 | C2 | C1 | H29 | 90.4° | 90.0° |
| C3 | C2 | C1 | H28 | 149.7° | 150.0° |
| C3 | C2 | C1 | H30 | 29.6° | 30.0° |
| C3 | C2 | C8 | H33 | 179.8° | 179.7° |
| C8 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C8 | C7 | C6 | 0.1° | 0.5° |
| C2 | C8 | C7 | H33 | 180.0° | 179.8° |
| C8 | C2 | C1 | H29 | 90.4° | 90.2° |
| C8 | C2 | C1 | H28 | 29.6° | 29.7° |
| C8 | C2 | C1 | H30 | 149.6° | 149.8° |
| C8 | C2 | C3 | H31 | 179.8° | 179.8° |
| C2 | C8 | C7 | H32 | 179.9° | 179.8° |
| C3 | C4 | CL5 | C6 | 177.9° | 179.9° |
| C3 | C4 | C6 | C7 | 0.4° | 0.0° |
| C3 | C4 | C6 | C9 | 179.1° | 180.0° |
| CL5 | C4 | C6 | C7 | 178.2° | 180.0° |
| CL5 | C4 | C6 | C9 | 3.1° | 0.1° |
| CL5 | C4 | C3 | H31 | 2.0° | 0.1° |
| C4 | C6 | C7 | C9 | 178.8° | 180.0° |
| C4 | C6 | C7 | C8 | 0.4° | 0.3° |
| C4 | C6 | C9 | C10 | 99.0° | 130.0° |
| C4 | C6 | C9 | C17 | 81.3° | 49.4° |
| C6 | C4 | C3 | H31 | 179.9° | 179.9° |
| C4 | C6 | C7 | H32 | 179.6° | 180.0° |
| C6 | C7 | C8 | H32 | 180.0° | 179.7° |
| C7 | C6 | C9 | C10 | 82.3° | 50.0° |
| C7 | C6 | C9 | C17 | 97.4° | 130.6° |
| C6 | C7 | C8 | H33 | 179.9° | 179.7° |
| C9 | C6 | C7 | C8 | 179.1° | 179.8° |
| C6 | C9 | C10 | C17 | 179.7° | 179.4° |
| C6 | C9 | C10 | C11 | 179.1° | 180.0° |
| C6 | C9 | C17 | C16 | 178.5° | 179.9° |
| C6 | C9 | C10 | H34 | 0.9° | 0.3° |
| C6 | C9 | C17 | H36 | 1.5° | 0.3° |
| C9 | C6 | C7 | H32 | 0.9° | 0.0° |
| C9 | C10 | C11 | H34 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 179.0° | 179.7° |
| C9 | C10 | C11 | C15 | 1.7° | 0.3° |
| C10 | C9 | C17 | C16 | 1.3° | 0.7° |
| C10 | C9 | C17 | H36 | 178.8° | 179.7° |
| C17 | C9 | C10 | C11 | 0.6° | 0.6° |
| C9 | C17 | C16 | C15 | 2.9° | 0.4° |
| C9 | C17 | C16 | H36 | 180.0° | 179.6° |
| C9 | C17 | C16 | N18 | 179.1° | 179.7° |
| C17 | C9 | C10 | H34 | 179.4° | 179.7° |
| C10 | C11 | C12 | C15 | 177.2° | 180.0° |
| C10 | C11 | C12 | O13 | 2.7° | 0.0° |
| C10 | C11 | C12 | O14 | 179.3° | 180.0° |
| C10 | C11 | C15 | C16 | 3.3° | 0.0° |
| C10 | C11 | C15 | C20 | 178.6° | 179.9° |
| C11 | C12 | O13 | O14 | 178.0° | 180.0° |
| C12 | C11 | C15 | C16 | 179.6° | 180.0° |
| C12 | C11 | C15 | C20 | 4.3° | 0.0° |
| C12 | C11 | C10 | H34 | 1.1° | 0.1° |
| C11 | C12 | O13 | H35 | 178.0° | 180.0° |
| C15 | C11 | C12 | O13 | 174.5° | 180.0° |
| C15 | C11 | C12 | O14 | 3.5° | 0.0° |
| C11 | C15 | C16 | C20 | 176.6° | 180.0° |
| C11 | C15 | C16 | C17 | 3.8° | 0.0° |
| C11 | C15 | C16 | N18 | 179.3° | 180.0° |
| C11 | C15 | C20 | N19 | 176.9° | 180.0° |
| C15 | C11 | C10 | H34 | 178.3° | 180.0° |
| C11 | C15 | C20 | H37 | 3.2° | 0.1° |
| O14 | C12 | O13 | H35 | 0.0° | 0.0° |
| C15 | C16 | C17 | N18 | 176.2° | 179.9° |
| C15 | C16 | N18 | N19 | 3.1° | 0.0° |
| C16 | C15 | C20 | N19 | 1.1° | 0.0° |
| C15 | C16 | C17 | H36 | 177.1° | 180.0° |
| C16 | C15 | C20 | H37 | 178.9° | 180.0° |
| C20 | C15 | C16 | C17 | 179.5° | 179.9° |
| C20 | C15 | C16 | N18 | 2.6° | 0.0° |
| C15 | C20 | N19 | N18 | 0.8° | 0.0° |
| C15 | C20 | N19 | H37 | 180.0° | 180.0° |
| C15 | C20 | N19 | C21 | 180.0° | 179.9° |
| C17 | C16 | N18 | N19 | 179.5° | 179.9° |
| C16 | N18 | N19 | C20 | 2.4° | 0.0° |
| C16 | N18 | N19 | C21 | 178.4° | 180.0° |
| N18 | C16 | C17 | H36 | 0.9° | 0.1° |
| N18 | N19 | C20 | C21 | 179.2° | 179.9° |
| N18 | N19 | C21 | C22 | 95.2° | 55.0° |
| N18 | N19 | C20 | H37 | 179.2° | 180.0° |
| N18 | N19 | C21 | H38 | 25.3° | 175.0° |
| N18 | N19 | C21 | H39 | 144.4° | 65.1° |
| C20 | N19 | C21 | C22 | 85.7° | 125.0° |
| C20 | N19 | C21 | H38 | 153.9° | 5.0° |
| C20 | N19 | C21 | H39 | 34.8° | 115.0° |
| N19 | C21 | C22 | H38 | 120.5° | 120.0° |
| N19 | C21 | C22 | H39 | 120.4° | 120.0° |
| N19 | C21 | C22 | C23 | 37.1° | 90.0° |
| N19 | C21 | C22 | C27 | 142.9° | 90.3° |
| C21 | N19 | C20 | H37 | 0.0° | 0.0° |
| N19 | C21 | H38 | H39 | 118.6° | 120.0° |
| C21 | C22 | C23 | C27 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 179.3° | 180.0° |
| C21 | C22 | C27 | C26 | 178.8° | 179.8° |
| C22 | C21 | H38 | H39 | 118.7° | 120.0° |
| C21 | C22 | C23 | H40 | 0.7° | 0.1° |
| C21 | C22 | C27 | H44 | 1.2° | 0.0° |
| C22 | C23 | C24 | H40 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 0.1° |
| C23 | C22 | C27 | C26 | 1.2° | 0.5° |
| C23 | C22 | C21 | H38 | 83.4° | 149.9° |
| C23 | C22 | C21 | H39 | 157.5° | 30.0° |
| C22 | C23 | C24 | H41 | 179.6° | 179.9° |
| C23 | C22 | C27 | H44 | 178.8° | 179.7° |
| C27 | C22 | C23 | C24 | 0.7° | 0.3° |
| C22 | C27 | C26 | C25 | 1.4° | 0.4° |
| C22 | C27 | C26 | H44 | 180.0° | 179.8° |
| C27 | C22 | C21 | H38 | 96.6° | 29.8° |
| C27 | C22 | C21 | H39 | 22.5° | 149.7° |
| C27 | C22 | C23 | H40 | 179.3° | 179.8° |
| C22 | C27 | C26 | H43 | 178.6° | 179.8° |
| C23 | C24 | C25 | H41 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.0° |
| C23 | C24 | C25 | H42 | 179.5° | 180.0° |
| C24 | C25 | C26 | H42 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.0° | 0.2° |
| C25 | C24 | C23 | H40 | 179.6° | 179.9° |
| C24 | C25 | C26 | H43 | 179.0° | 180.0° |
| C25 | C26 | C27 | H43 | 180.0° | 179.8° |
| C26 | C25 | C24 | H41 | 179.5° | 180.0° |
| C25 | C26 | C27 | H44 | 178.6° | 179.7° |
| C27 | C26 | C25 | H42 | 179.0° | 179.9° |
| H40 | C23 | C24 | H41 | 0.4° | 0.1° |
| H41 | C24 | C25 | H42 | 0.6° | 0.1° |
| H42 | C25 | C26 | H43 | 1.0° | 0.1° |
| H43 | C26 | C27 | H44 | 1.4° | 0.1° |
| H29 | C1 | H28 | H30 | 120.0° | 120.0° |
| H32 | C7 | C8 | H33 | 0.1° | 0.0° |
