YRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | N9 | sing | 1.35Å | 1.34Å | |
| C10 | O16 | doub | 1.21Å | 1.23Å | |
| N9 | C8 | sing | 1.41Å | 1.34Å | |
| O7 | C6 | doub | 1.22Å | 1.23Å | |
| C8 | C6 | sing | 1.38Å | 1.33Å | |
| C8 | C17 | doub | 1.41Å | 1.34Å | |
| C6 | N5 | sing | 1.34Å | 1.32Å | |
| C17 | S1 | sing | 1.77Å | 1.72Å | |
| C17 | C4 | sing | 1.39Å | 1.39Å | |
| S1 | S2 | sing | 2.07Å | 2.11Å | |
| N5 | C4 | sing | 1.43Å | 1.34Å | |
| C4 | C3 | doub | 1.36Å | 1.37Å | |
| S2 | C3 | sing | 1.71Å | 1.71Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 112.4° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C14 | C15 | H5 | 109.4° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C15 | C14 | H14 | 108.7° | 109.5° |
| C15 | C14 | H15 | 108.7° | 109.5° |
| C14 | C13 | C12 | 108.9° | 109.5° |
| C14 | C13 | H2 | 109.6° | 109.5° |
| C14 | C13 | H3 | 109.6° | 109.5° |
| C13 | C14 | H14 | 108.7° | 109.4° |
| C13 | C14 | H15 | 108.8° | 109.4° |
| C13 | C12 | C11 | 111.2° | 109.4° |
| C12 | C13 | H2 | 109.6° | 109.5° |
| C12 | C13 | H3 | 109.6° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H13 | 109.0° | 109.4° |
| C12 | C11 | C10 | 109.7° | 109.5° |
| C12 | C11 | H10 | 109.4° | 109.5° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.5° |
| C11 | C12 | H13 | 109.1° | 109.5° |
| C11 | C10 | N9 | 115.6° | 120.1° |
| C11 | C10 | O16 | 120.1° | 119.9° |
| C10 | C11 | H10 | 109.4° | 109.4° |
| C10 | C11 | H11 | 109.4° | 109.5° |
| N9 | C10 | O16 | 124.3° | 120.0° |
| C10 | N9 | C8 | 120.8° | 120.0° |
| C10 | N9 | H9 | 119.6° | 120.0° |
| N9 | C8 | C6 | 126.3° | 126.4° |
| N9 | C8 | C17 | 126.9° | 126.3° |
| C8 | N9 | H9 | 119.6° | 120.0° |
| O7 | C6 | C8 | 125.9° | 125.4° |
| O7 | C6 | N5 | 123.7° | 125.4° |
| C6 | C8 | C17 | 106.7° | 107.3° |
| C8 | C6 | N5 | 110.3° | 109.2° |
| C8 | C17 | S1 | 138.2° | 140.2° |
| C8 | C17 | C4 | 108.4° | 108.4° |
| C6 | N5 | C4 | 108.5° | 109.6° |
| C6 | N5 | H7 | 125.8° | 125.2° |
| S1 | C17 | C4 | 113.3° | 111.5° |
| C17 | S1 | S2 | 95.9° | 95.3° |
| C17 | C4 | N5 | 106.0° | 105.5° |
| C17 | C4 | C3 | 120.7° | 122.6° |
| S1 | S2 | C3 | 93.7° | 96.0° |
| N5 | C4 | C3 | 133.2° | 131.9° |
| C4 | N5 | H7 | 125.8° | 125.2° |
| C4 | C3 | S2 | 116.3° | 114.6° |
| C4 | C3 | H8 | 121.8° | 122.7° |
| S2 | C3 | H8 | 121.9° | 122.7° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H14 | 120.4° | 120.0° |
| C15 | C14 | C13 | H15 | 120.4° | 120.0° |
| C15 | C14 | C13 | C12 | 159.2° | 180.0° |
| C15 | C14 | C13 | H2 | 80.8° | 60.0° |
| C15 | C14 | C13 | H3 | 39.3° | 60.0° |
| C14 | C15 | H4 | H5 | 120.0° | 120.0° |
| C14 | C15 | H4 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H6 | 119.9° | 120.0° |
| C15 | C14 | H14 | H15 | 118.6° | 120.0° |
| C14 | C13 | C12 | H2 | 119.9° | 120.0° |
| C14 | C13 | C12 | H3 | 119.9° | 120.0° |
| C14 | C13 | C12 | C11 | 164.0° | 180.0° |
| C14 | C13 | H2 | H3 | 120.3° | 120.0° |
| C13 | C14 | C15 | H4 | 180.0° | 60.0° |
| C13 | C14 | C15 | H5 | 60.0° | 60.0° |
| C13 | C14 | C15 | H6 | 60.0° | 180.0° |
| C14 | C13 | C12 | H12 | 43.7° | 60.0° |
| C14 | C13 | C12 | H13 | 75.8° | 60.0° |
| C13 | C14 | H14 | H15 | 118.7° | 120.0° |
| C13 | C12 | C11 | H12 | 120.3° | 120.0° |
| C13 | C12 | C11 | H13 | 120.2° | 119.9° |
| C13 | C12 | C11 | C10 | 134.8° | 180.0° |
| C12 | C13 | H2 | H3 | 120.3° | 120.0° |
| C13 | C12 | C11 | H10 | 14.8° | 60.1° |
| C13 | C12 | C11 | H11 | 105.1° | 60.0° |
| C13 | C12 | H12 | H13 | 119.2° | 120.0° |
| C12 | C13 | C14 | H14 | 38.8° | 60.0° |
| C12 | C13 | C14 | H15 | 80.3° | 60.0° |
| C12 | C11 | C10 | H10 | 120.0° | 120.0° |
| C12 | C11 | C10 | H11 | 120.0° | 120.1° |
| C12 | C11 | C10 | N9 | 130.0° | 180.0° |
| C12 | C11 | C10 | O16 | 48.4° | 0.0° |
| C11 | C12 | C13 | H2 | 76.1° | 60.0° |
| C11 | C12 | C13 | H3 | 44.0° | 60.0° |
| C12 | C11 | H10 | H11 | 119.9° | 120.1° |
| C11 | C12 | H12 | H13 | 119.2° | 120.1° |
| C11 | C10 | N9 | O16 | 178.4° | 180.0° |
| C11 | C10 | N9 | C8 | 177.9° | 174.7° |
| C11 | C10 | N9 | H9 | 2.1° | 5.3° |
| C10 | C11 | H10 | H11 | 119.9° | 119.9° |
| C10 | C11 | C12 | H12 | 104.9° | 60.0° |
| C10 | C11 | C12 | H13 | 14.6° | 60.1° |
| C10 | N9 | C8 | H9 | 180.0° | 180.0° |
| C10 | N9 | C8 | C6 | 126.1° | 173.9° |
| C10 | N9 | C8 | C17 | 58.3° | 6.2° |
| N9 | C10 | C11 | H10 | 110.0° | 60.0° |
| N9 | C10 | C11 | H11 | 10.0° | 59.9° |
| O16 | C10 | N9 | C8 | 3.7° | 5.2° |
| O16 | C10 | N9 | H9 | 176.3° | 174.7° |
| O16 | C10 | C11 | H10 | 71.6° | 120.0° |
| O16 | C10 | C11 | H11 | 168.5° | 120.0° |
| N9 | C8 | C6 | O7 | 3.5° | 0.2° |
| N9 | C8 | C6 | C17 | 176.3° | 179.9° |
| N9 | C8 | C6 | N5 | 177.1° | 180.0° |
| N9 | C8 | C17 | S1 | 4.0° | 0.2° |
| N9 | C8 | C17 | C4 | 177.2° | 179.8° |
| O7 | C6 | C8 | N5 | 179.3° | 179.9° |
| O7 | C6 | C8 | C17 | 179.8° | 179.9° |
| O7 | C6 | N5 | C4 | 179.7° | 180.0° |
| O7 | C6 | N5 | H7 | 0.3° | 0.1° |
| C6 | C8 | C17 | S1 | 179.7° | 179.8° |
| C6 | C8 | C17 | C4 | 0.9° | 0.1° |
| C8 | C6 | N5 | C4 | 0.4° | 0.1° |
| C8 | C6 | N5 | H7 | 179.6° | 180.0° |
| C6 | C8 | N9 | H9 | 53.8° | 6.2° |
| C17 | C8 | C6 | N5 | 0.8° | 0.0° |
| C8 | C17 | S1 | C4 | 178.7° | 179.9° |
| C8 | C17 | S1 | S2 | 179.1° | 179.9° |
| C8 | C17 | C4 | N5 | 0.7° | 0.2° |
| C8 | C17 | C4 | C3 | 179.4° | 180.0° |
| C17 | C8 | N9 | H9 | 121.8° | 173.8° |
| C6 | N5 | C4 | C17 | 0.2° | 0.2° |
| C6 | N5 | C4 | H7 | 180.0° | 179.9° |
| C6 | N5 | C4 | C3 | 179.9° | 180.0° |
| S1 | C17 | C4 | N5 | 179.8° | 179.8° |
| S1 | C17 | C4 | C3 | 0.3° | 0.0° |
| C17 | S1 | S2 | C3 | 0.4° | 0.0° |
| C4 | C17 | S1 | S2 | 0.4° | 0.0° |
| C17 | C4 | N5 | C3 | 179.9° | 179.8° |
| C17 | C4 | C3 | S2 | 0.1° | 0.0° |
| C17 | C4 | N5 | H7 | 179.8° | 179.9° |
| C17 | C4 | C3 | H8 | 179.9° | 180.0° |
| S1 | S2 | C3 | C4 | 0.4° | 0.0° |
| S1 | S2 | C3 | H8 | 179.6° | 180.0° |
| N5 | C4 | C3 | S2 | 179.8° | 179.7° |
| N5 | C4 | C3 | H8 | 0.3° | 0.2° |
| C4 | C3 | S2 | H8 | 180.0° | 179.9° |
| C3 | C4 | N5 | H7 | 0.1° | 0.2° |
| H2 | C13 | C12 | H12 | 163.6° | 60.0° |
| H2 | C13 | C12 | H13 | 44.1° | 180.0° |
| H2 | C13 | C14 | H14 | 158.7° | 180.0° |
| H2 | C13 | C14 | H15 | 39.6° | 60.0° |
| H3 | C13 | C12 | H12 | 76.2° | 180.0° |
| H3 | C13 | C12 | H13 | 164.3° | 60.0° |
| H3 | C13 | C14 | H14 | 81.1° | 60.0° |
| H3 | C13 | C14 | H15 | 159.8° | 180.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H4 | C15 | C14 | H14 | 59.6° | 180.0° |
| H4 | C15 | C14 | H15 | 59.5° | 60.0° |
| H5 | C15 | C14 | H14 | 60.5° | 60.0° |
| H5 | C15 | C14 | H15 | 179.6° | 180.0° |
| H6 | C15 | C14 | H14 | 179.6° | 60.1° |
| H6 | C15 | C14 | H15 | 60.5° | 60.0° |
| H10 | C11 | C12 | H12 | 135.1° | 59.9° |
| H10 | C11 | C12 | H13 | 105.4° | 180.0° |
| H11 | C11 | C12 | H12 | 15.2° | 179.9° |
| H11 | C11 | C12 | H13 | 134.6° | 60.0° |
