LYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C20 | sing | 1.48Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.46Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| N11 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | N18 | sing | 1.37Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.56Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.21Å | |
| C14 | N16 | sing | 1.34Å | 1.36Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.46Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.30Å | Aromatic |
| C17 | N19 | sing | 1.37Å | 1.37Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| N19 | H192 | sing | 0.97Å | 1.02Å | |
| C20 | O21 | doub | 1.22Å | 1.24Å | |
| C20 | N22 | sing | 1.35Å | 1.36Å | |
| N22 | C23 | sing | 1.47Å | 1.49Å | |
| N22 | H22 | sing | 0.97Å | 1.02Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C29 | sing | 1.51Å | 1.56Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | O27 | doub | 1.21Å | 1.25Å | |
| C26 | O28 | sing | 1.34Å | 1.25Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| C29 | O30 | doub | 1.21Å | 1.25Å | |
| C29 | O31 | sing | 1.34Å | 1.25Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.3° |
| C2 | C1 | C7 | 120.4° | 119.8° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C1 | C2 | HC2 | 119.5° | 120.0° |
| C6 | C1 | C7 | 120.7° | 119.8° |
| C1 | C6 | C5 | 120.5° | 120.1° |
| C1 | C6 | HC6 | 119.6° | 120.0° |
| C1 | C7 | C8 | 115.4° | 109.5° |
| C1 | C7 | HC71 | 110.1° | 109.5° |
| C1 | C7 | HC72 | 110.1° | 109.5° |
| C3 | C2 | HC2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 121.5° | 119.8° |
| C2 | C3 | HC3 | 119.0° | 120.1° |
| C4 | C3 | HC3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 116.8° | 119.7° |
| C3 | C4 | C20 | 124.7° | 120.1° |
| C5 | C4 | C20 | 118.6° | 120.1° |
| C4 | C5 | C6 | 121.7° | 119.8° |
| C4 | C5 | HC5 | 119.6° | 120.1° |
| C4 | C20 | O21 | 120.6° | 120.0° |
| C4 | C20 | N22 | 118.9° | 120.0° |
| C6 | C5 | HC5 | 118.6° | 120.1° |
| C5 | C6 | HC6 | 119.9° | 119.9° |
| C8 | C7 | HC71 | 110.1° | 109.4° |
| C8 | C7 | HC72 | 110.0° | 109.5° |
| C7 | C8 | C9 | 112.8° | 109.5° |
| C7 | C8 | HC81 | 111.1° | 109.4° |
| C7 | C8 | HC82 | 111.0° | 109.5° |
| HC71 | C7 | HC72 | 100.2° | 109.4° |
| C9 | C8 | HC81 | 111.0° | 109.4° |
| C9 | C8 | HC82 | 111.0° | 109.4° |
| C8 | C9 | C10 | 126.1° | 126.8° |
| C8 | C9 | C13 | 128.6° | 126.8° |
| HC81 | C8 | HC82 | 99.2° | 109.5° |
| C10 | C9 | C13 | 105.3° | 106.5° |
| C9 | C10 | N11 | 110.9° | 109.4° |
| C9 | C10 | H10 | 124.4° | 125.3° |
| C9 | C13 | C12 | 109.5° | 106.4° |
| C9 | C13 | C14 | 131.9° | 134.9° |
| N11 | C10 | H10 | 124.8° | 125.3° |
| C10 | N11 | C12 | 106.5° | 110.2° |
| C10 | N11 | H11 | 127.5° | 125.0° |
| C12 | N11 | H11 | 126.0° | 124.9° |
| N11 | C12 | C13 | 107.8° | 107.5° |
| N11 | C12 | N18 | 133.4° | 134.1° |
| C13 | C12 | N18 | 118.9° | 118.4° |
| C12 | C13 | C14 | 118.5° | 118.6° |
| C12 | N18 | C17 | 122.8° | 120.5° |
| C12 | N18 | H18 | 107.5° | 119.8° |
| C13 | C14 | O15 | 124.6° | 120.8° |
| C13 | C14 | N16 | 116.1° | 118.5° |
| O15 | C14 | N16 | 119.3° | 120.8° |
| C14 | N16 | C17 | 122.5° | 121.2° |
| N16 | C17 | N18 | 121.1° | 122.8° |
| N16 | C17 | N19 | 119.5° | 118.6° |
| N18 | C17 | N19 | 119.3° | 118.7° |
| C17 | N18 | H18 | 107.4° | 119.7° |
| C17 | N19 | H191 | 119.6° | 120.0° |
| C17 | N19 | H192 | 108.6° | 119.9° |
| H191 | N19 | H192 | 108.6° | 120.0° |
| O21 | C20 | N22 | 120.5° | 120.0° |
| C20 | N22 | C23 | 126.1° | 120.0° |
| C20 | N22 | H22 | 112.0° | 120.0° |
| C23 | N22 | H22 | 121.9° | 120.1° |
| N22 | C23 | C24 | 112.6° | 109.5° |
| N22 | C23 | C29 | 107.7° | 109.5° |
| N22 | C23 | H23 | 110.9° | 109.5° |
| C24 | C23 | C29 | 115.6° | 109.5° |
| C24 | C23 | H23 | 102.3° | 109.5° |
| C23 | C24 | C25 | 113.5° | 109.5° |
| C23 | C24 | H241 | 110.7° | 109.5° |
| C23 | C24 | H242 | 110.7° | 109.5° |
| C29 | C23 | H23 | 107.6° | 109.4° |
| C23 | C29 | O30 | 121.8° | 120.0° |
| C23 | C29 | O31 | 117.7° | 120.0° |
| C25 | C24 | H241 | 110.7° | 109.4° |
| C25 | C24 | H242 | 110.8° | 109.5° |
| C24 | C25 | C26 | 120.5° | 109.5° |
| C24 | C25 | H251 | 108.2° | 109.4° |
| C24 | C25 | H252 | 108.2° | 109.5° |
| H241 | C24 | H242 | 99.6° | 109.5° |
| C26 | C25 | H251 | 108.3° | 109.5° |
| C26 | C25 | H252 | 108.3° | 109.5° |
| C25 | C26 | O27 | 118.4° | 120.0° |
| C25 | C26 | O28 | 120.0° | 120.0° |
| H251 | C25 | H252 | 101.7° | 109.5° |
| O27 | C26 | O28 | 121.6° | 120.0° |
| C26 | O28 | H28 | 120.0° | 120.0° |
| O30 | C29 | O31 | 120.5° | 120.0° |
| C29 | O31 | H31 | 117.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.8° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | HC3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.9° | 180.0° |
| C2 | C1 | C7 | C8 | 93.1° | 89.9° |
| C2 | C1 | C7 | HC71 | 32.2° | 30.0° |
| C2 | C1 | C7 | HC72 | 141.7° | 150.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | HC2 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.5° |
| C1 | C6 | C5 | HC5 | 179.8° | 179.8° |
| C6 | C1 | C7 | C8 | 87.1° | 90.3° |
| C6 | C1 | C7 | HC71 | 147.6° | 149.8° |
| C6 | C1 | C7 | HC72 | 38.1° | 29.8° |
| C7 | C1 | C2 | C3 | 179.8° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.2° | 0.0° |
| C7 | C1 | C6 | C5 | 179.9° | 179.7° |
| C7 | C1 | C6 | HC6 | 0.1° | 0.2° |
| C1 | C7 | C8 | HC71 | 125.3° | 120.0° |
| C1 | C7 | C8 | HC72 | 125.3° | 120.1° |
| C1 | C7 | HC71 | HC72 | 115.9° | 120.0° |
| C1 | C7 | C8 | C9 | 76.3° | 180.0° |
| C1 | C7 | C8 | HC81 | 49.0° | 60.0° |
| C1 | C7 | C8 | HC82 | 158.4° | 60.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C20 | 179.9° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.9° | 179.9° |
| HC2 | C2 | C3 | HC3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C20 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | HC5 | 179.9° | 179.9° |
| C3 | C4 | C20 | O21 | 179.7° | 0.1° |
| C3 | C4 | C20 | N22 | 0.2° | 180.0° |
| HC3 | C3 | C4 | C5 | 180.0° | 180.0° |
| HC3 | C3 | C4 | C20 | 0.2° | 0.1° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.7° |
| C4 | C5 | C6 | HC6 | 179.9° | 180.0° |
| C5 | C4 | C20 | O21 | 0.1° | 179.9° |
| C5 | C4 | C20 | N22 | 179.7° | 0.0° |
| C20 | C4 | C5 | C6 | 179.8° | 179.7° |
| C20 | C4 | C5 | HC5 | 0.3° | 0.0° |
| C4 | C20 | O21 | N22 | 179.6° | 179.9° |
| C4 | C20 | N22 | C23 | 179.0° | 180.0° |
| C4 | C20 | N22 | H22 | 1.0° | 0.0° |
| HC5 | C5 | C6 | HC6 | 0.1° | 0.3° |
| C8 | C7 | HC71 | HC72 | 115.8° | 120.0° |
| C7 | C8 | C9 | HC81 | 125.3° | 120.0° |
| C7 | C8 | C9 | HC82 | 125.3° | 120.0° |
| C7 | C8 | HC81 | HC82 | 116.9° | 120.0° |
| C7 | C8 | C9 | C10 | 62.1° | 90.1° |
| C7 | C8 | C9 | C13 | 117.7° | 89.9° |
| HC71 | C7 | C8 | C9 | 158.5° | 60.0° |
| HC71 | C7 | C8 | HC81 | 76.2° | 180.0° |
| HC71 | C7 | C8 | HC82 | 33.2° | 60.0° |
| HC72 | C7 | C8 | C9 | 49.0° | 59.9° |
| HC72 | C7 | C8 | HC81 | 174.3° | 60.0° |
| HC72 | C7 | C8 | HC82 | 76.3° | 179.9° |
| C9 | C8 | HC81 | HC82 | 116.8° | 119.9° |
| C8 | C9 | C10 | C13 | 179.8° | 180.0° |
| C8 | C9 | C10 | N11 | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 0.5° | 0.0° |
| C8 | C9 | C13 | C12 | 179.4° | 180.0° |
| C8 | C9 | C13 | C14 | 0.2° | 0.0° |
| HC81 | C8 | C9 | C10 | 172.6° | 150.0° |
| HC81 | C8 | C9 | C13 | 7.7° | 30.0° |
| HC82 | C8 | C9 | C10 | 63.3° | 30.0° |
| HC82 | C8 | C9 | C13 | 117.0° | 150.0° |
| C9 | C10 | N11 | H10 | 180.0° | 179.9° |
| C9 | C10 | N11 | C12 | 0.0° | 0.0° |
| C9 | C10 | N11 | H11 | 180.0° | 179.9° |
| C10 | C9 | C13 | C12 | 0.4° | 0.0° |
| C10 | C9 | C13 | C14 | 180.0° | 180.0° |
| C13 | C9 | C10 | N11 | 0.3° | 0.0° |
| C13 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C13 | C12 | N11 | 0.3° | 0.0° |
| C9 | C13 | C12 | C14 | 179.7° | 180.0° |
| C9 | C13 | C12 | N18 | 179.6° | 179.7° |
| C9 | C13 | C14 | O15 | 0.5° | 0.0° |
| C9 | C13 | C14 | N16 | 179.6° | 180.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 0.2° | 0.0° |
| C10 | N11 | C12 | N18 | 179.7° | 179.7° |
| H10 | C10 | N11 | C12 | 179.9° | 179.9° |
| H10 | C10 | N11 | H11 | 0.0° | 0.0° |
| N11 | C12 | C13 | N18 | 179.9° | 179.7° |
| N11 | C12 | C13 | C14 | 179.9° | 180.0° |
| N11 | C12 | N18 | C17 | 179.9° | 179.8° |
| N11 | C12 | N18 | H18 | 54.7° | 0.0° |
| H11 | N11 | C12 | C13 | 179.8° | 180.0° |
| H11 | N11 | C12 | N18 | 0.3° | 0.4° |
| C12 | C13 | C14 | O15 | 179.9° | 180.0° |
| C12 | C13 | C14 | N16 | 0.1° | 0.0° |
| C13 | C12 | N18 | C17 | 0.0° | 0.5° |
| C13 | C12 | N18 | H18 | 125.3° | 179.6° |
| N18 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | N18 | C17 | N16 | 0.2° | 0.6° |
| C12 | N18 | C17 | H18 | 125.3° | 179.8° |
| C12 | N18 | C17 | N19 | 179.8° | 179.8° |
| C13 | C14 | O15 | N16 | 180.0° | 179.9° |
| C13 | C14 | N16 | C17 | 0.1° | 0.1° |
| O15 | C14 | N16 | C17 | 179.9° | 180.0° |
| C14 | N16 | C17 | N18 | 0.3° | 0.4° |
| C14 | N16 | C17 | N19 | 179.8° | 180.0° |
| N16 | C17 | N18 | N19 | 179.9° | 179.6° |
| N16 | C17 | N18 | H18 | 125.5° | 179.6° |
| N16 | C17 | N19 | H191 | 180.0° | 0.1° |
| N16 | C17 | N19 | H192 | 54.7° | 179.8° |
| N18 | C17 | N19 | H191 | 0.0° | 179.7° |
| N18 | C17 | N19 | H192 | 125.2° | 0.6° |
| N19 | C17 | N18 | H18 | 54.6° | 0.1° |
| C17 | N19 | H191 | H192 | 125.3° | 179.7° |
| O21 | C20 | N22 | C23 | 0.5° | 0.1° |
| O21 | C20 | N22 | H22 | 179.5° | 180.0° |
| C20 | N22 | C23 | H22 | 180.0° | 180.0° |
| C20 | N22 | C23 | C24 | 96.3° | 150.0° |
| C20 | N22 | C23 | C29 | 135.1° | 90.0° |
| C20 | N22 | C23 | H23 | 17.6° | 29.9° |
| N22 | C23 | C24 | C29 | 124.4° | 120.0° |
| N22 | C23 | C24 | H23 | 119.1° | 120.1° |
| N22 | C23 | C29 | H23 | 119.6° | 120.0° |
| N22 | C23 | C24 | C25 | 57.3° | 60.0° |
| N22 | C23 | C24 | H241 | 68.0° | 60.0° |
| N22 | C23 | C24 | H242 | 177.4° | 180.0° |
| N22 | C23 | C29 | O30 | 159.2° | 150.0° |
| N22 | C23 | C29 | O31 | 20.0° | 30.0° |
| H22 | N22 | C23 | C24 | 83.7° | 30.0° |
| H22 | N22 | C23 | C29 | 44.9° | 90.0° |
| H22 | N22 | C23 | H23 | 162.4° | 150.0° |
| C24 | C23 | C29 | H23 | 113.5° | 120.0° |
| C23 | C24 | C25 | H241 | 125.2° | 120.0° |
| C23 | C24 | C25 | H242 | 125.3° | 120.0° |
| C23 | C24 | H241 | H242 | 116.5° | 120.0° |
| C23 | C24 | C25 | C26 | 179.2° | 180.0° |
| C23 | C24 | C25 | H251 | 55.5° | 60.0° |
| C23 | C24 | C25 | H252 | 53.9° | 60.0° |
| C24 | C23 | C29 | O30 | 73.9° | 90.0° |
| C24 | C23 | C29 | O31 | 106.9° | 90.0° |
| C29 | C23 | C24 | C25 | 178.3° | 180.0° |
| C29 | C23 | C24 | H241 | 56.4° | 60.0° |
| C29 | C23 | C24 | H242 | 53.0° | 60.0° |
| C23 | C29 | O30 | O31 | 179.2° | 180.0° |
| C23 | C29 | O31 | H31 | 180.0° | 180.0° |
| H23 | C23 | C24 | C25 | 61.8° | 60.1° |
| H23 | C23 | C24 | H241 | 172.9° | 180.0° |
| H23 | C23 | C24 | H242 | 63.5° | 59.9° |
| H23 | C23 | C29 | O30 | 39.6° | 30.0° |
| H23 | C23 | C29 | O31 | 139.6° | 150.0° |
| C25 | C24 | H241 | H242 | 116.6° | 120.0° |
| C24 | C25 | C26 | H251 | 125.3° | 120.0° |
| C24 | C25 | C26 | H252 | 125.3° | 120.0° |
| C24 | C25 | H251 | H252 | 113.8° | 120.0° |
| C24 | C25 | C26 | O27 | 174.0° | 0.0° |
| C24 | C25 | C26 | O28 | 7.2° | 180.0° |
| H241 | C24 | C25 | C26 | 53.9° | 60.0° |
| H241 | C24 | C25 | H251 | 179.2° | 180.0° |
| H241 | C24 | C25 | H252 | 71.4° | 60.0° |
| H242 | C24 | C25 | C26 | 55.6° | 60.0° |
| H242 | C24 | C25 | H251 | 69.7° | 60.0° |
| H242 | C24 | C25 | H252 | 179.1° | 180.0° |
| C26 | C25 | H251 | H252 | 113.9° | 120.0° |
| C25 | C26 | O27 | O28 | 178.7° | 180.0° |
| C25 | C26 | O28 | H28 | 180.0° | 180.0° |
| H251 | C25 | C26 | O27 | 48.7° | 120.0° |
| H251 | C25 | C26 | O28 | 132.5° | 60.0° |
| H252 | C25 | C26 | O27 | 60.7° | 120.0° |
| H252 | C25 | C26 | O28 | 118.0° | 60.0° |
| O27 | C26 | O28 | H28 | 1.2° | 0.0° |
| O30 | C29 | O31 | H31 | 0.8° | 0.0° |
