YCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N14 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.32Å | Aromatic |
| O19 | C12 | sing | 1.36Å | 1.44Å | |
| C12 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C09 | sing | 1.51Å | 1.57Å | |
| O04 | C03 | doub | 1.21Å | 1.26Å | |
| C16 | C18 | sing | 1.51Å | 1.55Å | |
| N07 | C06 | sing | 1.40Å | 1.26Å | |
| N07 | C09 | sing | 1.46Å | 1.48Å | |
| C01 | C06 | sing | 1.39Å | 1.53Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.56Å | Aromatic |
| C06 | C08 | doub | 1.39Å | 1.53Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.55Å | |
| C03 | O05 | sing | 1.35Å | 1.26Å | |
| O31 | C18 | sing | 1.43Å | 1.38Å | |
| O31 | P32 | sing | 1.61Å | 1.63Å | |
| F30 | C21 | sing | 1.40Å | 1.38Å | |
| C02 | C11 | sing | 1.40Å | 1.55Å | Aromatic |
| C08 | C21 | sing | 1.51Å | 1.35Å | |
| C08 | C10 | sing | 1.38Å | 1.48Å | Aromatic |
| O33 | P32 | doub | 1.48Å | 1.55Å | |
| P32 | O35 | sing | 1.61Å | 1.52Å | |
| P32 | O34 | sing | 1.61Å | 1.52Å | |
| C11 | C10 | doub | 1.38Å | 1.58Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| O34 | H13 | sing | 0.97Å | 0.95Å | |
| O35 | H14 | sing | 0.97Å | 0.95Å | |
| C01 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| N07 | H20 | sing | 0.97Å | 1.00Å | |
| O05 | H22 | sing | 0.97Å | 0.95Å | |
| O19 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C13 | N14 | 119.6° | 119.7° |
| C20 | C13 | C12 | 119.3° | 119.7° |
| C13 | C20 | H8 | 109.5° | 109.5° |
| C13 | C20 | H9 | 109.5° | 109.4° |
| C13 | C20 | H10 | 109.5° | 109.4° |
| N14 | C13 | C12 | 121.1° | 120.7° |
| C13 | N14 | C15 | 121.1° | 121.8° |
| C13 | C12 | O19 | 120.7° | 120.5° |
| C13 | C12 | C17 | 119.0° | 119.1° |
| N14 | C15 | C16 | 121.6° | 120.9° |
| N14 | C15 | H5 | 119.2° | 119.5° |
| O19 | C12 | C17 | 120.4° | 120.4° |
| C12 | O19 | H23 | 109.5° | 114.0° |
| C12 | C17 | C16 | 118.7° | 118.3° |
| C12 | C17 | C09 | 119.9° | 120.9° |
| C15 | C16 | C17 | 118.5° | 119.2° |
| C15 | C16 | C18 | 121.5° | 120.4° |
| C16 | C15 | H5 | 119.2° | 119.6° |
| C16 | C17 | C09 | 121.4° | 120.8° |
| C17 | C16 | C18 | 120.0° | 120.4° |
| C17 | C09 | N07 | 108.3° | 109.5° |
| C17 | C09 | H18 | 109.8° | 109.5° |
| C17 | C09 | H19 | 109.8° | 109.4° |
| O04 | C03 | C02 | 119.2° | 120.0° |
| O04 | C03 | O05 | 119.3° | 120.0° |
| C16 | C18 | O31 | 106.0° | 109.4° |
| C16 | C18 | H6 | 110.3° | 109.5° |
| C16 | C18 | H7 | 110.3° | 109.5° |
| C06 | N07 | C09 | 120.1° | 120.0° |
| N07 | C06 | C01 | 119.2° | 120.0° |
| N07 | C06 | C08 | 120.2° | 120.0° |
| C06 | N07 | H20 | 106.7° | 120.0° |
| N07 | C09 | H18 | 109.7° | 109.5° |
| N07 | C09 | H19 | 109.7° | 109.4° |
| C09 | N07 | H20 | 106.7° | 120.0° |
| C06 | C01 | C02 | 116.0° | 119.8° |
| C01 | C06 | C08 | 119.7° | 120.0° |
| C06 | C01 | H15 | 122.0° | 120.1° |
| C01 | C02 | C03 | 118.7° | 120.1° |
| C01 | C02 | C11 | 114.6° | 119.7° |
| C02 | C01 | H15 | 122.0° | 120.1° |
| C06 | C08 | C21 | 118.7° | 119.9° |
| C06 | C08 | C10 | 118.1° | 120.2° |
| C02 | C03 | O05 | 121.4° | 120.0° |
| C03 | C02 | C11 | 122.2° | 120.1° |
| C03 | O05 | H22 | 109.5° | 117.0° |
| C18 | O31 | P32 | 119.1° | 123.0° |
| O31 | C18 | H6 | 110.4° | 109.5° |
| O31 | C18 | H7 | 110.3° | 109.4° |
| O31 | P32 | O33 | 110.3° | 109.4° |
| O31 | P32 | O35 | 109.6° | 109.5° |
| O31 | P32 | O34 | 109.0° | 109.5° |
| F30 | C21 | C08 | 119.1° | 109.5° |
| F30 | C21 | H11 | 107.0° | 109.4° |
| F30 | C21 | H12 | 107.0° | 109.5° |
| C02 | C11 | C10 | 110.4° | 120.0° |
| C02 | C11 | H3 | 124.8° | 120.0° |
| C21 | C08 | C10 | 120.3° | 119.9° |
| C08 | C21 | H11 | 107.0° | 109.5° |
| C08 | C21 | H12 | 107.0° | 109.5° |
| C08 | C10 | C11 | 112.8° | 120.2° |
| C08 | C10 | H1 | 123.6° | 119.9° |
| O33 | P32 | O35 | 110.5° | 109.5° |
| O33 | P32 | O34 | 108.9° | 109.5° |
| O35 | P32 | O34 | 108.6° | 109.5° |
| P32 | O35 | H14 | 109.5° | 114.0° |
| P32 | O34 | H13 | 109.5° | 114.0° |
| C11 | C10 | H1 | 123.6° | 119.9° |
| C10 | C11 | H3 | 124.8° | 119.9° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.4° |
| H18 | C09 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C13 | N14 | C12 | 180.0° | 180.0° |
| C20 | C13 | N14 | C15 | 180.0° | 180.0° |
| C20 | C13 | C12 | O19 | 0.1° | 0.2° |
| C20 | C13 | C12 | C17 | 179.9° | 180.0° |
| C13 | C20 | H8 | H9 | 120.0° | 120.0° |
| C13 | C20 | H8 | H10 | 120.0° | 120.0° |
| C13 | C20 | H9 | H10 | 120.0° | 119.9° |
| N14 | C13 | C12 | O19 | 179.9° | 179.8° |
| N14 | C13 | C12 | C17 | 0.1° | 0.0° |
| C13 | N14 | C15 | C16 | 0.1° | 0.0° |
| C13 | N14 | C15 | H5 | 179.9° | 179.9° |
| N14 | C13 | C20 | H8 | 0.0° | 90.0° |
| N14 | C13 | C20 | H9 | 120.0° | 150.0° |
| N14 | C13 | C20 | H10 | 120.0° | 30.0° |
| C12 | C13 | N14 | C15 | 0.1° | 0.1° |
| C13 | C12 | O19 | C17 | 180.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.0° | 0.0° |
| C13 | C12 | C17 | C09 | 179.8° | 180.0° |
| C12 | C13 | C20 | H8 | 180.0° | 90.1° |
| C12 | C13 | C20 | H9 | 60.0° | 30.0° |
| C12 | C13 | C20 | H10 | 60.0° | 149.9° |
| C13 | C12 | O19 | H23 | 180.0° | 89.7° |
| N14 | C15 | C16 | H5 | 180.0° | 179.9° |
| N14 | C15 | C16 | C17 | 0.3° | 0.0° |
| N14 | C15 | C16 | C18 | 179.7° | 180.0° |
| O19 | C12 | C17 | C16 | 179.9° | 179.8° |
| O19 | C12 | C17 | C09 | 0.1° | 0.2° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | C09 | 179.8° | 180.0° |
| C12 | C17 | C16 | C18 | 179.6° | 180.0° |
| C12 | C17 | C09 | N07 | 38.1° | 90.0° |
| C12 | C17 | C09 | H18 | 157.9° | 150.0° |
| C12 | C17 | C09 | H19 | 81.7° | 30.0° |
| C17 | C12 | O19 | H23 | 0.0° | 90.0° |
| C15 | C16 | C17 | C18 | 179.4° | 180.0° |
| C15 | C16 | C17 | C09 | 180.0° | 180.0° |
| C15 | C16 | C18 | O31 | 106.4° | 0.0° |
| C15 | C16 | C18 | H6 | 13.0° | 120.0° |
| C15 | C16 | C18 | H7 | 134.1° | 120.0° |
| C16 | C17 | C09 | N07 | 142.1° | 90.0° |
| C17 | C16 | C18 | O31 | 73.0° | 180.0° |
| C17 | C16 | C15 | H5 | 179.7° | 179.9° |
| C17 | C16 | C18 | H6 | 167.6° | 60.0° |
| C17 | C16 | C18 | H7 | 46.5° | 60.0° |
| C16 | C17 | C09 | H18 | 22.3° | 30.0° |
| C16 | C17 | C09 | H19 | 98.1° | 150.0° |
| C09 | C17 | C16 | C18 | 0.6° | 0.0° |
| C17 | C09 | N07 | C06 | 163.5° | 179.9° |
| C17 | C09 | N07 | H18 | 119.8° | 120.1° |
| C17 | C09 | N07 | H19 | 119.8° | 119.9° |
| C17 | C09 | H18 | H19 | 120.5° | 120.0° |
| C17 | C09 | N07 | H20 | 75.0° | 0.0° |
| O04 | C03 | C02 | C01 | 5.7° | 0.1° |
| O04 | C03 | C02 | O05 | 179.9° | 180.0° |
| O04 | C03 | C02 | C11 | 160.4° | 180.0° |
| O04 | C03 | O05 | H22 | 0.0° | 0.0° |
| C16 | C18 | O31 | H6 | 119.5° | 120.0° |
| C16 | C18 | O31 | H7 | 119.4° | 119.9° |
| C16 | C18 | O31 | P32 | 162.4° | 180.0° |
| C18 | C16 | C15 | H5 | 0.3° | 0.1° |
| C16 | C18 | H6 | H7 | 121.6° | 120.0° |
| C06 | N07 | C09 | H20 | 121.5° | 180.0° |
| N07 | C06 | C01 | C08 | 168.7° | 179.8° |
| N07 | C06 | C01 | C02 | 143.3° | 180.0° |
| N07 | C06 | C08 | C21 | 47.2° | 0.2° |
| N07 | C06 | C08 | C10 | 151.9° | 179.8° |
| N07 | C06 | C01 | H15 | 36.7° | 0.2° |
| C06 | N07 | C09 | H18 | 76.7° | 60.0° |
| C06 | N07 | C09 | H19 | 43.7° | 60.0° |
| C09 | N07 | C06 | C01 | 116.3° | 0.0° |
| C09 | N07 | C06 | C08 | 52.4° | 179.8° |
| N07 | C09 | H18 | H19 | 120.5° | 120.0° |
| C06 | C01 | C02 | H15 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 165.1° | 179.8° |
| C06 | C01 | C02 | C11 | 8.5° | 0.2° |
| C01 | C06 | C08 | C21 | 144.2° | 180.0° |
| C01 | C06 | C08 | C10 | 16.7° | 0.0° |
| C01 | C06 | N07 | H20 | 122.3° | 180.0° |
| C02 | C01 | C06 | C08 | 25.4° | 0.2° |
| C01 | C02 | C03 | C11 | 154.7° | 180.0° |
| C01 | C02 | C03 | O05 | 174.2° | 179.9° |
| C01 | C02 | C11 | C10 | 48.6° | 0.0° |
| C01 | C02 | C11 | H3 | 131.4° | 180.0° |
| C06 | C08 | C21 | F30 | 26.0° | 90.0° |
| C06 | C08 | C21 | C10 | 160.4° | 180.0° |
| C06 | C08 | C10 | C11 | 25.1° | 0.2° |
| C06 | C08 | C10 | H1 | 155.0° | 180.0° |
| C06 | C08 | C21 | H11 | 95.4° | 150.0° |
| C06 | C08 | C21 | H12 | 147.3° | 30.0° |
| C08 | C06 | C01 | H15 | 154.6° | 180.0° |
| C08 | C06 | N07 | H20 | 69.0° | 0.2° |
| C03 | C02 | C11 | C10 | 155.7° | 180.0° |
| C03 | C02 | C11 | H3 | 24.3° | 0.0° |
| C03 | C02 | C01 | H15 | 14.9° | 0.0° |
| C02 | C03 | O05 | H22 | 179.9° | 180.0° |
| O05 | C03 | C02 | C11 | 19.4° | 0.0° |
| C18 | O31 | P32 | O33 | 158.9° | 55.0° |
| C18 | O31 | P32 | O35 | 79.3° | 175.0° |
| C18 | O31 | P32 | O34 | 39.5° | 64.9° |
| O31 | C18 | H6 | H7 | 121.6° | 120.0° |
| O31 | P32 | O33 | O35 | 121.3° | 120.0° |
| O31 | P32 | O33 | O34 | 119.5° | 120.0° |
| O31 | P32 | O35 | O34 | 119.0° | 120.0° |
| P32 | O31 | C18 | H6 | 78.1° | 59.9° |
| P32 | O31 | C18 | H7 | 43.0° | 60.1° |
| O31 | P32 | O34 | H13 | 120.3° | 60.0° |
| O31 | P32 | O35 | H14 | 121.7° | 180.0° |
| F30 | C21 | C08 | H11 | 121.4° | 120.0° |
| F30 | C21 | C08 | H12 | 121.3° | 120.1° |
| F30 | C21 | C08 | C10 | 173.6° | 90.0° |
| F30 | C21 | H11 | H12 | 115.6° | 120.0° |
| C02 | C11 | C10 | C08 | 57.7° | 0.2° |
| C02 | C11 | C10 | H3 | 180.0° | 180.0° |
| C02 | C11 | C10 | H1 | 122.3° | 180.0° |
| C11 | C02 | C01 | H15 | 171.5° | 180.0° |
| C21 | C08 | C10 | C11 | 174.4° | 179.8° |
| C21 | C08 | C10 | H1 | 5.6° | 0.0° |
| C08 | C21 | H11 | H12 | 115.6° | 120.0° |
| C08 | C10 | C11 | H1 | 180.0° | 179.8° |
| C08 | C10 | C11 | H3 | 122.3° | 179.7° |
| C10 | C08 | C21 | H11 | 65.0° | 30.0° |
| C10 | C08 | C21 | H12 | 52.3° | 150.0° |
| O33 | P32 | O35 | O34 | 119.3° | 120.0° |
| O33 | P32 | O34 | H13 | 0.0° | 179.9° |
| O33 | P32 | O35 | H14 | 0.0° | 60.0° |
| O35 | P32 | O34 | H13 | 120.3° | 60.0° |
| O34 | P32 | O35 | H14 | 119.3° | 60.0° |
| H1 | C10 | C11 | H3 | 57.7° | 0.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H18 | C09 | N07 | H20 | 44.8° | 120.0° |
| H19 | C09 | N07 | H20 | 165.1° | 120.0° |
