BYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C5 | sing | 1.53Å | 1.55Å | |
| C1 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | HC11 | sing | 1.09Å | 1.12Å | |
| C2 | O3 | doub | 1.21Å | 1.24Å | |
| C2 | O4 | sing | 1.34Å | 1.25Å | |
| O4 | HXT1 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | HC71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | HC81 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | HC91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C16 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C13 | O14 | doub | 1.21Å | 1.24Å | |
| C13 | O15 | sing | 1.34Å | 1.26Å | |
| O15 | HXT2 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | O20 | sing | 1.37Å | 1.34Å | |
| C19 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| O20 | C21 | sing | 1.44Å | 1.45Å | |
| C21 | O22 | sing | 1.44Å | 1.44Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| O22 | C23 | sing | 1.37Å | 1.34Å | |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H241 | sing | 1.08Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 106.4° | 109.5° |
| C2 | C1 | C12 | 111.1° | 109.5° |
| C2 | C1 | HC11 | 109.9° | 109.4° |
| C1 | C2 | O3 | 121.0° | 120.0° |
| C1 | C2 | O4 | 118.3° | 120.0° |
| C5 | C1 | C12 | 107.6° | 109.5° |
| C5 | C1 | HC11 | 113.2° | 109.5° |
| C1 | C5 | C6 | 108.9° | 109.5° |
| C1 | C5 | HC51 | 112.3° | 109.4° |
| C1 | C5 | HC52 | 112.4° | 109.5° |
| C12 | C1 | HC11 | 108.7° | 109.4° |
| C1 | C12 | C13 | 109.8° | 109.5° |
| C1 | C12 | C16 | 108.7° | 109.5° |
| C1 | C12 | H121 | 109.2° | 109.4° |
| O3 | C2 | O4 | 120.7° | 120.0° |
| C2 | O4 | HXT1 | 118.2° | 119.9° |
| C6 | C5 | HC51 | 112.4° | 109.5° |
| C6 | C5 | HC52 | 112.4° | 109.5° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C5 | C6 | C11 | 119.9° | 120.0° |
| HC51 | C5 | HC52 | 98.1° | 109.4° |
| C7 | C6 | C11 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | HC71 | 118.8° | 120.0° |
| C6 | C11 | C10 | 119.9° | 120.1° |
| C6 | C11 | H111 | 120.2° | 120.0° |
| C8 | C7 | HC71 | 120.6° | 120.1° |
| C7 | C8 | C9 | 118.7° | 120.0° |
| C7 | C8 | HC81 | 120.7° | 120.0° |
| C9 | C8 | HC81 | 120.7° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | HC91 | 120.3° | 120.0° |
| C10 | C9 | HC91 | 119.2° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C9 | C10 | H101 | 119.8° | 120.1° |
| C11 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C13 | C12 | C16 | 107.6° | 109.5° |
| C13 | C12 | H121 | 110.2° | 109.5° |
| C12 | C13 | O14 | 119.4° | 120.0° |
| C12 | C13 | O15 | 115.3° | 120.0° |
| C16 | C12 | H121 | 111.3° | 109.5° |
| C12 | C16 | C17 | 113.0° | 109.5° |
| C12 | C16 | H161 | 110.9° | 109.5° |
| C12 | C16 | H162 | 110.9° | 109.5° |
| O14 | C13 | O15 | 125.2° | 120.0° |
| C13 | O15 | HXT2 | 115.3° | 120.0° |
| C17 | C16 | H161 | 110.9° | 109.4° |
| C17 | C16 | H162 | 110.9° | 109.5° |
| C16 | C17 | C18 | 121.6° | 119.9° |
| C16 | C17 | C25 | 118.9° | 119.9° |
| H161 | C16 | H162 | 99.4° | 109.5° |
| C18 | C17 | C25 | 119.5° | 120.2° |
| C17 | C18 | C19 | 118.6° | 120.0° |
| C17 | C18 | H181 | 121.6° | 120.0° |
| C17 | C25 | C24 | 121.7° | 120.1° |
| C17 | C25 | H251 | 118.8° | 119.9° |
| C19 | C18 | H181 | 119.8° | 120.0° |
| C18 | C19 | O20 | 128.2° | 131.5° |
| C18 | C19 | C23 | 121.7° | 119.9° |
| O20 | C19 | C23 | 109.4° | 108.6° |
| C19 | O20 | C21 | 107.8° | 105.5° |
| C19 | C23 | O22 | 109.7° | 108.7° |
| C19 | C23 | C24 | 120.8° | 119.8° |
| O20 | C21 | O22 | 104.4° | 103.7° |
| O20 | C21 | H211 | 114.1° | 110.6° |
| O20 | C21 | H212 | 114.1° | 110.6° |
| O22 | C21 | H211 | 114.1° | 110.5° |
| O22 | C21 | H212 | 114.1° | 110.5° |
| C21 | O22 | C23 | 108.0° | 105.5° |
| H211 | C21 | H212 | 96.4° | 110.6° |
| O22 | C23 | C24 | 129.2° | 131.5° |
| C23 | C24 | C25 | 117.6° | 120.0° |
| C23 | C24 | H241 | 120.8° | 120.0° |
| C25 | C24 | H241 | 121.6° | 120.0° |
| C24 | C25 | H251 | 119.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C12 | 119.1° | 120.1° |
| C2 | C1 | C5 | HC11 | 120.8° | 120.0° |
| C2 | C1 | C12 | HC11 | 121.0° | 119.9° |
| C1 | C2 | O3 | O4 | 177.8° | 179.9° |
| C1 | C2 | O4 | HXT1 | 180.0° | 180.0° |
| C2 | C1 | C5 | C6 | 59.6° | 63.1° |
| C2 | C1 | C5 | HC51 | 65.6° | 56.9° |
| C2 | C1 | C5 | HC52 | 175.1° | 176.9° |
| C2 | C1 | C12 | C13 | 34.0° | 55.8° |
| C2 | C1 | C12 | C16 | 151.5° | 175.9° |
| C2 | C1 | C12 | H121 | 86.9° | 64.1° |
| C5 | C1 | C12 | HC11 | 122.9° | 120.0° |
| C5 | C1 | C2 | O3 | 129.1° | 84.0° |
| C5 | C1 | C2 | O4 | 48.7° | 96.1° |
| C1 | C5 | C6 | HC51 | 125.2° | 120.0° |
| C1 | C5 | C6 | HC52 | 125.2° | 120.1° |
| C1 | C5 | HC51 | HC52 | 118.3° | 120.0° |
| C1 | C5 | C6 | C7 | 115.2° | 94.8° |
| C1 | C5 | C6 | C11 | 64.5° | 85.4° |
| C5 | C1 | C12 | C13 | 150.1° | 175.9° |
| C5 | C1 | C12 | C16 | 92.4° | 64.0° |
| C5 | C1 | C12 | H121 | 29.2° | 55.9° |
| C12 | C1 | C2 | O3 | 114.0° | 36.1° |
| C12 | C1 | C2 | O4 | 68.1° | 143.8° |
| C12 | C1 | C5 | C6 | 178.7° | 176.9° |
| C12 | C1 | C5 | HC51 | 53.5° | 63.2° |
| C12 | C1 | C5 | HC52 | 56.0° | 56.8° |
| C1 | C12 | C13 | C16 | 118.2° | 120.0° |
| C1 | C12 | C13 | H121 | 120.3° | 119.9° |
| C1 | C12 | C16 | H121 | 120.3° | 119.9° |
| C1 | C12 | C13 | O14 | 36.9° | 36.2° |
| C1 | C12 | C13 | O15 | 145.2° | 143.9° |
| C1 | C12 | C16 | C17 | 174.9° | 180.0° |
| C1 | C12 | C16 | H161 | 59.9° | 60.1° |
| C1 | C12 | C16 | H162 | 49.6° | 60.0° |
| HC11 | C1 | C2 | O3 | 6.2° | 156.0° |
| HC11 | C1 | C2 | O4 | 171.6° | 23.9° |
| HC11 | C1 | C5 | C6 | 61.1° | 56.9° |
| HC11 | C1 | C5 | HC51 | 173.6° | 176.9° |
| HC11 | C1 | C5 | HC52 | 64.1° | 63.2° |
| HC11 | C1 | C12 | C13 | 86.9° | 64.1° |
| HC11 | C1 | C12 | C16 | 30.6° | 56.0° |
| HC11 | C1 | C12 | H121 | 152.2° | 175.9° |
| O3 | C2 | O4 | HXT1 | 2.2° | 0.1° |
| C6 | C5 | HC51 | HC52 | 118.4° | 120.0° |
| C5 | C6 | C7 | C11 | 179.7° | 179.7° |
| C5 | C6 | C7 | C8 | 177.6° | 180.0° |
| C5 | C6 | C7 | HC71 | 2.3° | 0.0° |
| C5 | C6 | C11 | C10 | 179.8° | 179.8° |
| C5 | C6 | C11 | H111 | 0.2° | 0.2° |
| HC51 | C5 | C6 | C7 | 10.0° | 25.1° |
| HC51 | C5 | C6 | C11 | 170.3° | 154.6° |
| HC52 | C5 | C6 | C7 | 119.6° | 145.1° |
| HC52 | C5 | C6 | C11 | 60.7° | 34.6° |
| C6 | C7 | C8 | HC71 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 5.6° | 0.0° |
| C6 | C7 | C8 | HC81 | 174.4° | 179.9° |
| C7 | C6 | C11 | C10 | 0.1° | 0.4° |
| C7 | C6 | C11 | H111 | 179.9° | 180.0° |
| C11 | C6 | C7 | C8 | 2.1° | 0.2° |
| C11 | C6 | C7 | HC71 | 178.0° | 179.7° |
| C6 | C11 | C10 | C9 | 1.4° | 0.4° |
| C6 | C11 | C10 | H111 | 180.0° | 179.6° |
| C6 | C11 | C10 | H101 | 178.6° | 179.7° |
| C7 | C8 | C9 | HC81 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 7.0° | 0.1° |
| C7 | C8 | C9 | HC91 | 173.0° | 179.9° |
| HC71 | C7 | C8 | C9 | 174.5° | 180.0° |
| HC71 | C7 | C8 | HC81 | 5.6° | 0.1° |
| C8 | C9 | C10 | HC91 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 5.0° | 0.1° |
| C8 | C9 | C10 | H101 | 175.0° | 179.9° |
| HC81 | C8 | C9 | C10 | 173.0° | 180.0° |
| HC81 | C8 | C9 | HC91 | 7.0° | 0.0° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C9 | C10 | C11 | H111 | 178.6° | 180.0° |
| HC91 | C9 | C10 | C11 | 175.1° | 179.9° |
| HC91 | C9 | C10 | H101 | 5.0° | 0.1° |
| H101 | C10 | C11 | H111 | 1.4° | 0.1° |
| C13 | C12 | C16 | H121 | 120.8° | 120.0° |
| C12 | C13 | O14 | O15 | 177.7° | 179.9° |
| C12 | C13 | O15 | HXT2 | 180.0° | 180.0° |
| C13 | C12 | C16 | C17 | 66.2° | 60.0° |
| C13 | C12 | C16 | H161 | 59.0° | 60.0° |
| C13 | C12 | C16 | H162 | 168.5° | 180.0° |
| C16 | C12 | C13 | O14 | 81.3° | 83.8° |
| C16 | C12 | C13 | O15 | 96.7° | 96.1° |
| C12 | C16 | C17 | H161 | 125.2° | 120.0° |
| C12 | C16 | C17 | H162 | 125.3° | 120.0° |
| C12 | C16 | H161 | H162 | 116.8° | 120.0° |
| C12 | C16 | C17 | C18 | 93.3° | 90.3° |
| C12 | C16 | C17 | C25 | 85.7° | 90.0° |
| H121 | C12 | C13 | O14 | 157.2° | 156.1° |
| H121 | C12 | C13 | O15 | 24.9° | 23.9° |
| H121 | C12 | C16 | C17 | 54.6° | 60.1° |
| H121 | C12 | C16 | H161 | 179.9° | 180.0° |
| H121 | C12 | C16 | H162 | 70.7° | 59.9° |
| O14 | C13 | O15 | HXT2 | 2.2° | 0.0° |
| C17 | C16 | H161 | H162 | 116.8° | 120.0° |
| C16 | C17 | C18 | C25 | 179.0° | 179.7° |
| C16 | C17 | C18 | C19 | 177.1° | 179.7° |
| C16 | C17 | C18 | H181 | 2.8° | 0.0° |
| C16 | C17 | C25 | C24 | 178.5° | 180.0° |
| C16 | C17 | C25 | H251 | 1.5° | 0.0° |
| H161 | C16 | C17 | C18 | 31.9° | 149.7° |
| H161 | C16 | C17 | C25 | 149.1° | 30.0° |
| H162 | C16 | C17 | C18 | 141.4° | 29.7° |
| H162 | C16 | C17 | C25 | 39.6° | 150.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.8° |
| C17 | C18 | C19 | O20 | 172.4° | 179.8° |
| C17 | C18 | C19 | C23 | 3.3° | 0.5° |
| C18 | C17 | C25 | C24 | 2.4° | 0.3° |
| C18 | C17 | C25 | H251 | 177.6° | 179.7° |
| C25 | C17 | C18 | C19 | 3.8° | 0.6° |
| C25 | C17 | C18 | H181 | 176.2° | 179.6° |
| C17 | C25 | C24 | C23 | 0.3° | 0.0° |
| C17 | C25 | C24 | H251 | 180.0° | 179.9° |
| C17 | C25 | C24 | H241 | 179.7° | 180.0° |
| C18 | C19 | O20 | C23 | 170.2° | 179.7° |
| C18 | C19 | O20 | C21 | 177.2° | 163.0° |
| C18 | C19 | C23 | O22 | 173.3° | 179.7° |
| C18 | C19 | C23 | C24 | 1.2° | 0.2° |
| H181 | C18 | C19 | O20 | 7.6° | 0.0° |
| H181 | C18 | C19 | C23 | 176.7° | 179.7° |
| C19 | O20 | C21 | O22 | 8.8° | 27.1° |
| C19 | O20 | C21 | H211 | 134.0° | 91.4° |
| C19 | O20 | C21 | H212 | 116.4° | 145.7° |
| O20 | C19 | C23 | O22 | 2.3° | 0.0° |
| O20 | C19 | C23 | C24 | 172.2° | 180.0° |
| C23 | C19 | O20 | C21 | 7.1° | 17.3° |
| C19 | C23 | O22 | C21 | 3.4° | 17.3° |
| C19 | C23 | O22 | C24 | 173.9° | 180.0° |
| C19 | C23 | C24 | C25 | 0.3° | 0.0° |
| C19 | C23 | C24 | H241 | 179.7° | 180.0° |
| O20 | C21 | O22 | H211 | 125.2° | 118.6° |
| O20 | C21 | O22 | H212 | 125.2° | 118.6° |
| O20 | C21 | H211 | H212 | 120.0° | 122.9° |
| O20 | C21 | O22 | C23 | 7.4° | 27.1° |
| O22 | C21 | H211 | H212 | 120.1° | 122.8° |
| C21 | O22 | C23 | C24 | 177.3° | 162.8° |
| H211 | C21 | O22 | C23 | 132.6° | 91.5° |
| H212 | C21 | O22 | C23 | 117.8° | 145.7° |
| O22 | C23 | C24 | C25 | 173.6° | 180.0° |
| O22 | C23 | C24 | H241 | 6.3° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | H251 | 179.7° | 180.0° |
| H241 | C24 | C25 | H251 | 0.3° | 0.0° |
