YTR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.41Å | 1.49Å | Aromatic |
| C2 | C7 | sing | 1.46Å | 1.49Å | |
| N10 | C3 | sing | 1.38Å | 1.44Å | |
| C4 | C3 | doub | 1.39Å | 1.46Å | Aromatic |
| O14 | C4 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.39Å | 1.49Å | Aromatic |
| O16 | C5 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.36Å | 1.44Å | |
| C7 | C13 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.41Å | 1.43Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O11 | C9 | doub | 1.22Å | 1.28Å | |
| N10 | C9 | sing | 1.34Å | 1.42Å | |
| C12 | N10 | sing | 1.47Å | 1.47Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| O14 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.8° | 119.8° |
| C2 | C1 | H1 | 119.1° | 120.1° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | C7 | 121.4° | 121.0° |
| C6 | C1 | H1 | 119.1° | 120.1° |
| C1 | C6 | C5 | 121.1° | 120.6° |
| C1 | C6 | H6 | 119.5° | 119.7° |
| C3 | C2 | C7 | 117.6° | 119.0° |
| C2 | C3 | N10 | 121.1° | 119.6° |
| C2 | C3 | C4 | 116.8° | 119.4° |
| C2 | C7 | C8 | 119.1° | 118.6° |
| C2 | C7 | C13 | 117.4° | 120.8° |
| N10 | C3 | C4 | 122.1° | 121.0° |
| C3 | N10 | C9 | 119.5° | 120.9° |
| C3 | N10 | C12 | 122.1° | 119.5° |
| C3 | C4 | O14 | 120.9° | 120.2° |
| C3 | C4 | C5 | 118.3° | 119.7° |
| O14 | C4 | C5 | 120.9° | 120.2° |
| C4 | O14 | C15 | 121.8° | 117.0° |
| C4 | C5 | O16 | 114.3° | 119.8° |
| C4 | C5 | C6 | 121.1° | 120.5° |
| O16 | C5 | C6 | 124.6° | 119.8° |
| C5 | O16 | C17 | 125.7° | 117.0° |
| C5 | C6 | H6 | 119.5° | 119.7° |
| C8 | C7 | C13 | 123.5° | 120.7° |
| C7 | C8 | C9 | 121.1° | 120.2° |
| C7 | C8 | H8 | 119.5° | 119.9° |
| C7 | C13 | H13 | 109.5° | 109.5° |
| C7 | C13 | H13A | 109.5° | 109.5° |
| C7 | C13 | H13B | 109.5° | 109.5° |
| C9 | C8 | H8 | 119.5° | 119.9° |
| C8 | C9 | O11 | 122.3° | 119.1° |
| C8 | C9 | N10 | 121.6° | 121.7° |
| O11 | C9 | N10 | 116.1° | 119.2° |
| C9 | N10 | C12 | 118.4° | 119.5° |
| N10 | C12 | H12 | 109.5° | 109.4° |
| N10 | C12 | H12A | 109.5° | 109.5° |
| N10 | C12 | H12B | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| O14 | C15 | H15 | 109.5° | 109.5° |
| O14 | C15 | H15A | 109.5° | 109.5° |
| O14 | C15 | H15B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| O16 | C17 | H17 | 109.5° | 109.5° |
| O16 | C17 | H17A | 109.5° | 109.4° |
| O16 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C7 | 178.4° | 180.0° |
| C1 | C2 | C3 | N10 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.6° |
| C2 | C1 | C6 | H6 | 178.6° | 180.0° |
| C1 | C2 | C7 | C8 | 179.0° | 180.0° |
| C1 | C2 | C7 | C13 | 0.7° | 0.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.3° |
| C6 | C1 | C2 | C7 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.7° | 0.6° |
| C1 | C6 | C5 | O16 | 179.6° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| H1 | C1 | C2 | C3 | 178.3° | 180.0° |
| H1 | C1 | C2 | C7 | 0.1° | 0.1° |
| H1 | C1 | C6 | C5 | 178.6° | 179.8° |
| H1 | C1 | C6 | H6 | 1.4° | 0.3° |
| C2 | C3 | N10 | C4 | 178.9° | 180.0° |
| C2 | C3 | C4 | O14 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C7 | C8 | 0.6° | 0.0° |
| C3 | C2 | C7 | C13 | 179.1° | 180.0° |
| C2 | C3 | N10 | C9 | 0.9° | 0.0° |
| C2 | C3 | N10 | C12 | 179.3° | 179.9° |
| C7 | C2 | C3 | N10 | 1.4° | 0.0° |
| C7 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | C7 | C8 | C13 | 179.7° | 180.0° |
| C2 | C7 | C8 | C9 | 0.7° | 0.0° |
| C2 | C7 | C8 | H8 | 179.3° | 180.0° |
| C2 | C7 | C13 | H13 | 180.0° | 90.0° |
| C2 | C7 | C13 | H13A | 60.0° | 150.0° |
| C2 | C7 | C13 | H13B | 60.0° | 30.0° |
| N10 | C3 | C4 | O14 | 0.5° | 0.0° |
| N10 | C3 | C4 | C5 | 179.4° | 180.0° |
| C3 | N10 | C9 | C8 | 0.4° | 0.0° |
| C3 | N10 | C9 | O11 | 179.5° | 180.0° |
| C3 | N10 | C9 | C12 | 179.8° | 179.9° |
| C3 | N10 | C12 | H12 | 180.0° | 83.9° |
| C3 | N10 | C12 | H12A | 60.0° | 156.1° |
| C3 | N10 | C12 | H12B | 60.0° | 36.1° |
| C3 | C4 | O14 | C5 | 179.9° | 180.0° |
| C3 | C4 | C5 | O16 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | N10 | C9 | 179.8° | 180.0° |
| C4 | C3 | N10 | C12 | 0.4° | 0.1° |
| C3 | C4 | O14 | C15 | 104.2° | 97.0° |
| O14 | C4 | C5 | O16 | 0.6° | 0.0° |
| O14 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | O14 | C15 | H15 | 180.0° | 55.3° |
| C4 | O14 | C15 | H15A | 60.0° | 64.6° |
| C4 | O14 | C15 | H15B | 60.0° | 175.3° |
| C4 | C5 | O16 | C6 | 179.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| C5 | C4 | O14 | C15 | 76.0° | 83.0° |
| C4 | C5 | O16 | C17 | 179.6° | 180.0° |
| O16 | C5 | C6 | H6 | 0.4° | 0.2° |
| C5 | O16 | C17 | H17 | 180.0° | 60.0° |
| C5 | O16 | C17 | H17A | 60.0° | 60.0° |
| C5 | O16 | C17 | H17B | 60.0° | 180.0° |
| C6 | C5 | O16 | C17 | 0.5° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | O11 | 179.7° | 180.0° |
| C7 | C8 | C9 | N10 | 1.2° | 0.1° |
| C8 | C7 | C13 | H13 | 0.3° | 90.1° |
| C8 | C7 | C13 | H13A | 119.7° | 30.0° |
| C8 | C7 | C13 | H13B | 120.3° | 149.9° |
| C13 | C7 | C8 | C9 | 179.6° | 180.0° |
| C13 | C7 | C8 | H8 | 0.4° | 0.1° |
| C7 | C13 | H13 | H13A | 120.0° | 120.1° |
| C7 | C13 | H13 | H13B | 120.0° | 120.0° |
| C7 | C13 | H13A | H13B | 120.0° | 120.0° |
| C8 | C9 | O11 | N10 | 179.1° | 179.9° |
| C8 | C9 | N10 | C12 | 179.4° | 180.0° |
| H8 | C8 | C9 | O11 | 0.3° | 0.1° |
| H8 | C8 | C9 | N10 | 178.8° | 180.0° |
| O11 | C9 | N10 | C12 | 0.3° | 0.1° |
| C9 | N10 | C12 | H12 | 0.2° | 96.2° |
| C9 | N10 | C12 | H12A | 120.1° | 23.9° |
| C9 | N10 | C12 | H12B | 119.8° | 143.9° |
| N10 | C12 | H12 | H12A | 120.0° | 120.0° |
| N10 | C12 | H12 | H12B | 120.0° | 120.0° |
| N10 | C12 | H12A | H12B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| O14 | C15 | H15 | H15A | 120.0° | 120.0° |
| O14 | C15 | H15 | H15B | 120.0° | 120.1° |
| O14 | C15 | H15A | H15B | 120.0° | 120.1° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| O16 | C17 | H17 | H17A | 120.0° | 120.0° |
| O16 | C17 | H17 | H17B | 120.0° | 120.0° |
| O16 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 119.9° | 120.0° |
