YLU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| N03 | C04 | sing | 1.35Å | 1.39Å | Aromatic |
| C04 | N05 | doub | 1.31Å | 1.39Å | Aromatic |
| N05 | N06 | sing | 1.28Å | 1.40Å | Aromatic |
| N03 | N07 | sing | 1.41Å | 1.41Å | Aromatic |
| N06 | N07 | doub | 1.29Å | 1.38Å | Aromatic |
| C01 | N08 | sing | 1.47Å | 1.48Å | |
| C09 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.44Å | |
| C13 | C14 | doub | 1.39Å | 1.46Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
| N08 | C19 | sing | 1.35Å | 1.44Å | |
| C12 | C19 | sing | 1.48Å | 1.54Å | |
| C19 | O20 | doub | 1.21Å | 1.15Å | |
| C12 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
| N03 | C22 | sing | 1.40Å | 1.41Å | |
| C11 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C04 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C16 | C25 | sing | 1.51Å | 1.50Å | |
| C02 | N26 | doub | 1.32Å | 1.36Å | Aromatic |
| N26 | C27 | sing | 1.32Å | 1.36Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.50Å | Aromatic |
| C28 | N29 | sing | 1.32Å | 1.28Å | Aromatic |
| C02 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| N29 | C30 | doub | 1.32Å | 1.42Å | Aromatic |
| C28 | C31 | sing | 1.51Å | 1.52Å | |
| C18 | F32 | sing | 1.35Å | 1.33Å | |
| C24 | C33 | sing | 1.53Å | 1.51Å | |
| C01 | H35 | sing | 1.09Å | 1.10Å | |
| C01 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H38 | sing | 1.08Å | 1.08Å | |
| C15 | H40 | sing | 1.08Å | 1.08Å | |
| C17 | H41 | sing | 1.08Å | 1.08Å | |
| C21 | H42 | sing | 1.08Å | 1.08Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| N08 | H36 | sing | 0.97Å | 1.00Å | |
| C09 | H37 | sing | 1.08Å | 1.08Å | |
| C14 | H39 | sing | 1.08Å | 1.08Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H53 | sing | 1.09Å | 1.10Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N08 | 108.7° | 109.5° |
| C01 | C02 | N26 | 118.7° | 120.0° |
| C01 | C02 | C30 | 119.9° | 120.0° |
| C02 | C01 | H35 | 109.7° | 109.5° |
| C02 | C01 | H34 | 109.7° | 109.5° |
| N03 | C04 | N05 | 106.0° | 107.3° |
| C04 | N03 | N07 | 109.1° | 105.2° |
| C04 | N03 | C22 | 128.8° | 127.4° |
| N03 | C04 | C23 | 127.7° | 126.3° |
| C04 | N05 | N06 | 110.2° | 110.6° |
| N05 | C04 | C23 | 126.3° | 126.3° |
| N05 | N06 | N07 | 106.7° | 110.2° |
| N03 | N07 | N06 | 107.8° | 106.7° |
| N07 | N03 | C22 | 122.0° | 127.4° |
| C01 | N08 | C19 | 119.4° | 120.0° |
| N08 | C01 | H35 | 109.7° | 109.5° |
| N08 | C01 | H34 | 109.7° | 109.4° |
| C01 | N08 | H36 | 120.3° | 120.0° |
| C09 | C10 | C11 | 117.7° | 120.0° |
| C10 | C09 | C12 | 121.1° | 119.9° |
| C09 | C10 | C13 | 121.4° | 120.0° |
| C10 | C09 | H37 | 119.5° | 120.1° |
| C11 | C10 | C13 | 120.9° | 120.0° |
| C10 | C11 | C22 | 120.5° | 120.1° |
| C10 | C11 | H38 | 119.8° | 119.9° |
| C09 | C12 | C19 | 118.0° | 120.1° |
| C09 | C12 | C21 | 122.6° | 119.9° |
| C12 | C09 | H37 | 119.4° | 120.1° |
| C10 | C13 | C14 | 121.7° | 120.1° |
| C10 | C13 | C18 | 120.3° | 120.1° |
| C13 | C14 | C15 | 121.2° | 119.9° |
| C14 | C13 | C18 | 118.0° | 119.7° |
| C13 | C14 | H39 | 119.4° | 120.1° |
| C14 | C15 | C16 | 119.6° | 120.2° |
| C14 | C15 | H40 | 120.2° | 119.9° |
| C15 | C14 | H39 | 119.4° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.3° |
| C15 | C16 | C25 | 122.8° | 119.9° |
| C16 | C15 | H40 | 120.2° | 119.9° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C17 | C16 | C25 | 117.1° | 119.9° |
| C16 | C17 | H41 | 120.1° | 119.9° |
| C13 | C18 | C17 | 121.4° | 119.8° |
| C13 | C18 | F32 | 123.3° | 120.1° |
| C17 | C18 | F32 | 115.3° | 120.1° |
| C18 | C17 | H41 | 120.2° | 120.0° |
| N08 | C19 | C12 | 114.3° | 120.0° |
| N08 | C19 | O20 | 123.7° | 120.0° |
| C19 | N08 | H36 | 120.3° | 120.0° |
| C12 | C19 | O20 | 121.9° | 120.0° |
| C19 | C12 | C21 | 119.5° | 120.0° |
| C12 | C21 | C22 | 115.9° | 120.0° |
| C12 | C21 | H42 | 122.1° | 120.0° |
| N03 | C22 | C11 | 117.8° | 119.9° |
| N03 | C22 | C21 | 119.8° | 119.9° |
| C11 | C22 | C21 | 122.2° | 120.1° |
| C22 | C11 | H38 | 119.8° | 119.9° |
| C22 | C21 | H42 | 122.0° | 120.0° |
| C04 | C23 | C24 | 109.4° | 109.5° |
| C04 | C23 | H43 | 109.5° | 109.5° |
| C04 | C23 | H44 | 109.5° | 109.5° |
| C23 | C24 | C33 | 107.8° | 109.5° |
| C24 | C23 | H43 | 109.5° | 109.4° |
| C24 | C23 | H44 | 109.5° | 109.5° |
| C23 | C24 | H46 | 109.9° | 109.5° |
| C23 | C24 | H45 | 109.9° | 109.5° |
| C16 | C25 | H49 | 109.5° | 109.4° |
| C16 | C25 | H47 | 109.5° | 109.5° |
| C16 | C25 | H48 | 109.5° | 109.4° |
| C02 | N26 | C27 | 119.7° | 120.0° |
| N26 | C02 | C30 | 121.4° | 120.0° |
| N26 | C27 | C28 | 119.0° | 120.0° |
| N26 | C27 | H50 | 120.5° | 120.0° |
| C27 | C28 | N29 | 120.7° | 120.0° |
| C27 | C28 | C31 | 119.7° | 120.0° |
| C28 | C27 | H50 | 120.5° | 120.0° |
| C28 | N29 | C30 | 120.6° | 120.0° |
| N29 | C28 | C31 | 119.7° | 120.0° |
| C02 | C30 | N29 | 118.6° | 120.0° |
| C02 | C30 | H51 | 120.7° | 120.0° |
| N29 | C30 | H51 | 120.7° | 120.0° |
| C28 | C31 | H52 | 109.5° | 109.5° |
| C28 | C31 | H53 | 109.5° | 109.5° |
| C28 | C31 | H54 | 109.4° | 109.5° |
| C33 | C24 | H46 | 109.9° | 109.4° |
| C33 | C24 | H45 | 109.9° | 109.5° |
| C24 | C33 | H56 | 109.5° | 109.4° |
| C24 | C33 | H57 | 109.4° | 109.5° |
| C24 | C33 | H55 | 109.5° | 109.5° |
| H35 | C01 | H34 | 109.4° | 109.4° |
| H43 | C23 | H44 | 109.5° | 109.4° |
| H46 | C24 | H45 | 109.4° | 109.5° |
| H49 | C25 | H47 | 109.5° | 109.5° |
| H49 | C25 | H48 | 109.5° | 109.5° |
| H47 | C25 | H48 | 109.4° | 109.5° |
| H52 | C31 | H53 | 109.4° | 109.4° |
| H52 | C31 | H54 | 109.5° | 109.4° |
| H53 | C31 | H54 | 109.5° | 109.5° |
| H56 | C33 | H57 | 109.5° | 109.5° |
| H56 | C33 | H55 | 109.4° | 109.5° |
| H57 | C33 | H55 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N08 | H35 | 119.9° | 120.0° |
| C02 | C01 | N08 | H34 | 119.9° | 120.0° |
| C02 | C01 | N08 | C19 | 134.0° | 180.0° |
| C01 | C02 | N26 | C30 | 180.0° | 179.8° |
| C01 | C02 | N26 | C27 | 178.9° | 180.0° |
| C01 | C02 | C30 | N29 | 179.5° | 180.0° |
| C02 | C01 | H35 | H34 | 120.4° | 120.0° |
| C02 | C01 | N08 | H36 | 45.9° | 0.0° |
| C01 | C02 | C30 | H51 | 0.5° | 0.0° |
| N03 | C04 | N05 | C23 | 179.7° | 179.9° |
| N03 | C04 | N05 | N06 | 0.2° | 0.0° |
| C04 | N03 | N07 | C22 | 179.6° | 179.7° |
| C04 | N03 | N07 | N06 | 1.5° | 0.0° |
| C04 | N03 | C22 | C11 | 133.9° | 136.3° |
| C04 | N03 | C22 | C21 | 50.8° | 43.7° |
| N03 | C04 | C23 | C24 | 159.1° | 95.2° |
| N03 | C04 | C23 | H43 | 80.9° | 144.8° |
| N03 | C04 | C23 | H44 | 39.1° | 24.8° |
| N05 | C04 | N03 | N07 | 0.8° | 0.0° |
| C04 | N05 | N06 | N07 | 1.1° | 0.0° |
| N05 | C04 | N03 | C22 | 179.6° | 179.8° |
| N05 | C04 | C23 | C24 | 21.3° | 84.7° |
| N05 | C04 | C23 | H43 | 98.7° | 35.3° |
| N05 | C04 | C23 | H44 | 141.3° | 155.3° |
| N05 | N06 | N07 | N03 | 1.6° | 0.0° |
| N06 | N05 | C04 | C23 | 179.9° | 180.0° |
| N07 | N03 | C22 | C11 | 45.6° | 44.0° |
| N07 | N03 | C22 | C21 | 129.7° | 136.0° |
| N07 | N03 | C04 | C23 | 178.9° | 179.9° |
| N06 | N07 | N03 | C22 | 178.8° | 179.7° |
| C01 | N08 | C19 | H36 | 180.0° | 180.0° |
| C01 | N08 | C19 | C12 | 177.8° | 180.0° |
| C01 | N08 | C19 | O20 | 1.0° | 0.0° |
| N08 | C01 | C02 | N26 | 138.8° | 85.0° |
| N08 | C01 | C02 | C30 | 41.2° | 94.7° |
| N08 | C01 | H35 | H34 | 120.3° | 120.0° |
| C09 | C10 | C11 | C13 | 179.6° | 179.7° |
| C10 | C09 | C12 | H37 | 180.0° | 180.0° |
| C09 | C10 | C13 | C14 | 129.9° | 49.7° |
| C09 | C10 | C13 | C18 | 52.7° | 130.5° |
| C10 | C09 | C12 | C19 | 178.5° | 180.0° |
| C10 | C09 | C12 | C21 | 0.0° | 0.6° |
| C09 | C10 | C11 | C22 | 1.0° | 0.3° |
| C09 | C10 | C11 | H38 | 179.0° | 179.7° |
| C11 | C10 | C09 | C12 | 0.2° | 0.0° |
| C11 | C10 | C13 | C14 | 50.4° | 130.0° |
| C11 | C10 | C13 | C18 | 126.9° | 49.8° |
| C10 | C11 | C22 | N03 | 177.6° | 180.0° |
| C10 | C11 | C22 | H38 | 180.0° | 180.0° |
| C10 | C11 | C22 | C21 | 2.4° | 0.0° |
| C11 | C10 | C09 | H37 | 179.8° | 180.0° |
| C12 | C09 | C10 | C13 | 179.4° | 179.7° |
| C09 | C12 | C19 | N08 | 151.2° | 180.0° |
| C09 | C12 | C19 | C21 | 178.5° | 179.4° |
| C09 | C12 | C19 | O20 | 25.6° | 0.0° |
| C09 | C12 | C21 | C22 | 1.3° | 0.9° |
| C09 | C12 | C21 | H42 | 178.7° | 179.7° |
| C10 | C13 | C14 | C18 | 177.4° | 179.8° |
| C10 | C13 | C14 | C15 | 178.5° | 180.0° |
| C10 | C13 | C18 | C17 | 179.8° | 180.0° |
| C13 | C10 | C11 | C22 | 179.4° | 180.0° |
| C10 | C13 | C18 | F32 | 2.0° | 0.0° |
| C13 | C10 | C11 | H38 | 0.6° | 0.0° |
| C13 | C10 | C09 | H37 | 0.6° | 0.3° |
| C10 | C13 | C14 | H39 | 1.4° | 0.0° |
| C13 | C14 | C15 | H39 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.4° | 0.0° |
| C14 | C13 | C18 | C17 | 2.4° | 0.2° |
| C14 | C13 | C18 | F32 | 179.5° | 179.8° |
| C13 | C14 | C15 | H40 | 178.6° | 179.8° |
| C14 | C15 | C16 | H40 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 2.7° | 0.2° |
| C15 | C14 | C13 | C18 | 1.1° | 0.2° |
| C14 | C15 | C16 | C25 | 179.6° | 179.8° |
| C15 | C16 | C17 | C25 | 177.1° | 180.0° |
| C15 | C16 | C17 | C18 | 1.5° | 0.3° |
| C15 | C16 | C17 | H41 | 178.6° | 180.0° |
| C15 | C16 | C25 | H49 | 88.3° | 90.0° |
| C15 | C16 | C25 | H47 | 151.7° | 150.0° |
| C15 | C16 | C25 | H48 | 31.7° | 30.0° |
| C16 | C15 | C14 | H39 | 178.6° | 180.0° |
| C16 | C17 | C18 | C13 | 1.1° | 0.0° |
| C16 | C17 | C18 | H41 | 180.0° | 179.7° |
| C16 | C17 | C18 | F32 | 179.4° | 180.0° |
| C17 | C16 | C15 | H40 | 177.3° | 180.0° |
| C17 | C16 | C25 | H49 | 88.7° | 90.0° |
| C17 | C16 | C25 | H47 | 31.3° | 29.9° |
| C17 | C16 | C25 | H48 | 151.3° | 150.0° |
| C13 | C18 | C17 | F32 | 178.3° | 180.0° |
| C13 | C18 | C17 | H41 | 178.9° | 179.8° |
| C18 | C13 | C14 | H39 | 178.9° | 179.7° |
| C18 | C17 | C16 | C25 | 178.5° | 179.8° |
| N08 | C19 | C12 | O20 | 176.9° | 180.0° |
| N08 | C19 | C12 | C21 | 27.3° | 0.5° |
| C19 | N08 | C01 | H35 | 106.1° | 60.0° |
| C19 | N08 | C01 | H34 | 14.1° | 60.0° |
| C19 | C12 | C21 | C22 | 179.8° | 179.7° |
| C19 | C12 | C21 | H42 | 0.2° | 0.3° |
| C12 | C19 | N08 | H36 | 2.2° | 0.0° |
| C19 | C12 | C09 | H37 | 1.5° | 0.0° |
| O20 | C19 | C12 | C21 | 155.8° | 179.4° |
| O20 | C19 | N08 | H36 | 179.0° | 180.0° |
| C12 | C21 | C22 | N03 | 177.6° | 179.4° |
| C12 | C21 | C22 | C11 | 2.5° | 0.6° |
| C12 | C21 | C22 | H42 | 180.0° | 179.4° |
| C21 | C12 | C09 | H37 | 180.0° | 179.4° |
| N03 | C22 | C11 | C21 | 175.2° | 180.0° |
| C22 | N03 | C04 | C23 | 0.7° | 0.3° |
| N03 | C22 | C11 | H38 | 2.4° | 0.0° |
| N03 | C22 | C21 | H42 | 2.4° | 0.0° |
| C11 | C22 | C21 | H42 | 177.5° | 180.0° |
| C21 | C22 | C11 | H38 | 177.6° | 180.0° |
| C04 | C23 | C24 | H43 | 120.0° | 120.0° |
| C04 | C23 | C24 | H44 | 120.0° | 120.0° |
| C04 | C23 | C24 | C33 | 178.0° | 175.0° |
| C04 | C23 | H43 | H44 | 120.0° | 120.0° |
| C04 | C23 | C24 | H46 | 58.2° | 55.1° |
| C04 | C23 | C24 | H45 | 62.2° | 64.9° |
| C23 | C24 | C33 | H46 | 119.7° | 120.0° |
| C23 | C24 | C33 | H45 | 119.8° | 120.0° |
| C24 | C23 | H43 | H44 | 120.1° | 120.0° |
| C23 | C24 | H46 | H45 | 120.7° | 120.0° |
| C23 | C24 | C33 | H56 | 180.0° | 60.0° |
| C23 | C24 | C33 | H57 | 60.0° | 60.0° |
| C23 | C24 | C33 | H55 | 60.0° | 180.0° |
| C25 | C16 | C15 | H40 | 0.4° | 0.0° |
| C25 | C16 | C17 | H41 | 1.5° | 0.0° |
| C16 | C25 | H49 | H47 | 120.0° | 120.0° |
| C16 | C25 | H49 | H48 | 120.0° | 119.9° |
| C16 | C25 | H47 | H48 | 120.0° | 120.0° |
| C02 | N26 | C27 | C28 | 1.2° | 0.0° |
| N26 | C02 | C30 | N29 | 0.5° | 0.2° |
| N26 | C02 | C01 | H35 | 18.9° | 35.0° |
| N26 | C02 | C01 | H34 | 101.3° | 155.0° |
| C02 | N26 | C27 | H50 | 178.8° | 179.8° |
| N26 | C02 | C30 | H51 | 179.5° | 179.7° |
| N26 | C27 | C28 | H50 | 180.0° | 179.8° |
| N26 | C27 | C28 | N29 | 0.7° | 0.3° |
| C27 | N26 | C02 | C30 | 1.1° | 0.2° |
| N26 | C27 | C28 | C31 | 180.0° | 179.7° |
| C27 | C28 | N29 | C31 | 179.3° | 180.0° |
| C27 | C28 | N29 | C30 | 0.1° | 0.3° |
| C27 | C28 | C31 | H52 | 179.3° | 90.0° |
| C27 | C28 | C31 | H53 | 59.3° | 150.0° |
| C27 | C28 | C31 | H54 | 60.7° | 29.9° |
| C28 | N29 | C30 | C02 | 0.0° | 0.1° |
| N29 | C28 | C27 | H50 | 179.3° | 180.0° |
| C28 | N29 | C30 | H51 | 180.0° | 180.0° |
| N29 | C28 | C31 | H52 | 0.0° | 90.0° |
| N29 | C28 | C31 | H53 | 120.0° | 29.9° |
| N29 | C28 | C31 | H54 | 120.0° | 150.0° |
| C02 | C30 | N29 | H51 | 180.0° | 179.9° |
| C30 | C02 | C01 | H35 | 161.1° | 145.2° |
| C30 | C02 | C01 | H34 | 78.7° | 25.2° |
| C30 | N29 | C28 | C31 | 179.4° | 179.7° |
| C31 | C28 | C27 | H50 | 0.0° | 0.1° |
| C28 | C31 | H52 | H53 | 120.0° | 120.0° |
| C28 | C31 | H52 | H54 | 120.0° | 120.0° |
| C28 | C31 | H53 | H54 | 120.0° | 120.1° |
| F32 | C18 | C17 | H41 | 0.6° | 0.2° |
| C33 | C24 | C23 | H43 | 62.0° | 64.9° |
| C33 | C24 | C23 | H44 | 58.0° | 55.0° |
| C33 | C24 | H46 | H45 | 120.8° | 120.0° |
| C24 | C33 | H56 | H57 | 120.0° | 120.0° |
| C24 | C33 | H56 | H55 | 120.0° | 120.0° |
| C24 | C33 | H57 | H55 | 120.0° | 120.1° |
| H35 | C01 | N08 | H36 | 74.0° | 120.0° |
| H34 | C01 | N08 | H36 | 165.8° | 120.0° |
| H40 | C15 | C14 | H39 | 1.4° | 0.2° |
| H43 | C23 | C24 | H46 | 178.2° | 175.1° |
| H43 | C23 | C24 | H45 | 57.8° | 55.1° |
| H44 | C23 | C24 | H46 | 61.7° | 64.9° |
| H44 | C23 | C24 | H45 | 177.8° | 175.1° |
| H46 | C24 | C33 | H56 | 60.2° | 180.0° |
| H46 | C24 | C33 | H57 | 179.7° | 60.0° |
| H46 | C24 | C33 | H55 | 59.7° | 60.0° |
| H45 | C24 | C33 | H56 | 60.3° | 60.0° |
| H45 | C24 | C33 | H57 | 59.8° | 180.0° |
| H45 | C24 | C33 | H55 | 179.8° | 60.0° |
| H49 | C25 | H47 | H48 | 120.0° | 120.0° |
| H52 | C31 | H53 | H54 | 120.0° | 119.9° |
| H56 | C33 | H57 | H55 | 120.0° | 120.0° |
