BY8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.27Å | |
| C11 | C09 | sing | 1.53Å | 1.49Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.48Å | |
| C09 | C08 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C08 | C12 | sing | 1.39Å | 1.44Å | |
| C08 | C07 | doub | 1.39Å | 1.37Å | |
| C19 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C25 | doub | 1.38Å | 1.34Å | |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C07 | S06 | sing | 1.77Å | 1.74Å | |
| C07 | N28 | sing | 1.36Å | 1.38Å | |
| S06 | C05 | sing | 1.82Å | 1.80Å | |
| C25 | C26 | sing | 1.39Å | 1.44Å | |
| C22 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| N28 | C26 | sing | 1.37Å | 1.40Å | |
| N28 | C04 | sing | 1.46Å | 1.47Å | |
| C26 | O27 | doub | 1.22Å | 1.22Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C09 | 64.5° | 60.0° |
| C11 | C10 | C09 | 64.8° | 60.0° |
| C11 | C10 | H101 | 119.2° | 117.5° |
| C11 | C10 | H102 | 119.2° | 117.5° |
| C10 | C11 | H112 | 119.2° | 117.5° |
| C10 | C11 | H111 | 119.2° | 117.5° |
| C11 | C09 | C10 | 50.8° | 60.0° |
| C11 | C09 | C08 | 120.9° | 117.5° |
| C09 | C11 | H112 | 119.2° | 117.5° |
| C09 | C11 | H111 | 119.2° | 117.5° |
| C11 | C09 | H091 | 116.4° | 117.5° |
| C16 | C15 | C14 | 121.6° | 121.0° |
| C15 | C16 | C17 | 120.4° | 121.0° |
| C15 | C16 | H161 | 119.8° | 119.5° |
| C16 | C15 | H151 | 119.2° | 119.5° |
| C15 | C14 | C13 | 119.7° | 120.1° |
| C15 | C14 | C24 | 119.5° | 119.7° |
| C14 | C15 | H151 | 119.2° | 119.5° |
| C16 | C17 | C18 | 120.6° | 120.2° |
| C16 | C17 | C19 | 119.9° | 119.6° |
| C17 | C16 | H161 | 119.8° | 119.5° |
| C10 | C09 | C08 | 120.6° | 117.5° |
| C09 | C10 | H101 | 119.2° | 117.5° |
| C09 | C10 | H102 | 119.2° | 117.5° |
| C10 | C09 | H091 | 116.4° | 117.5° |
| C09 | C08 | C12 | 120.9° | 119.8° |
| C09 | C08 | C07 | 119.8° | 119.8° |
| C08 | C09 | H091 | 116.0° | 115.5° |
| C14 | C13 | C12 | 113.5° | 109.4° |
| C13 | C14 | C24 | 120.7° | 120.2° |
| C14 | C13 | H131 | 108.5° | 109.4° |
| C14 | C13 | H132 | 108.5° | 109.5° |
| C13 | C12 | C08 | 118.5° | 120.8° |
| C13 | C12 | C25 | 121.3° | 120.8° |
| C12 | C13 | H131 | 108.4° | 109.5° |
| C12 | C13 | H132 | 108.5° | 109.5° |
| C14 | C24 | C19 | 120.0° | 119.3° |
| C14 | C24 | C23 | 120.2° | 121.3° |
| C18 | C17 | C19 | 119.6° | 120.2° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H181 | 109.4° | 109.4° |
| C17 | C18 | H183 | 109.4° | 109.5° |
| C17 | C19 | C24 | 118.6° | 119.4° |
| C17 | C19 | C20 | 122.1° | 121.3° |
| C19 | C24 | C23 | 119.7° | 119.3° |
| C24 | C19 | C20 | 119.3° | 119.3° |
| C24 | C23 | C22 | 120.3° | 119.7° |
| C24 | C23 | H231 | 119.8° | 120.1° |
| C12 | C08 | C07 | 119.3° | 120.4° |
| C08 | C12 | C25 | 120.2° | 118.4° |
| C08 | C07 | S06 | 127.0° | 128.7° |
| C08 | C07 | N28 | 120.5° | 121.3° |
| C19 | C20 | C21 | 120.0° | 119.7° |
| C19 | C20 | H201 | 120.0° | 120.1° |
| C12 | C25 | C26 | 121.2° | 119.7° |
| C12 | C25 | H251 | 119.4° | 120.2° |
| C23 | C22 | C21 | 119.8° | 121.0° |
| C22 | C23 | H231 | 119.8° | 120.2° |
| C23 | C22 | H221 | 120.1° | 119.5° |
| C20 | C21 | C22 | 120.9° | 121.0° |
| C21 | C20 | H201 | 120.0° | 120.2° |
| C20 | C21 | H211 | 119.5° | 119.5° |
| S06 | C07 | N28 | 112.4° | 110.1° |
| C07 | S06 | C05 | 91.4° | 96.2° |
| C07 | N28 | C26 | 122.1° | 118.6° |
| C07 | N28 | C04 | 113.8° | 116.6° |
| S06 | C05 | C04 | 105.9° | 104.2° |
| S06 | C05 | H051 | 110.4° | 110.5° |
| S06 | C05 | H052 | 110.3° | 110.6° |
| C25 | C26 | N28 | 116.7° | 121.7° |
| C25 | C26 | O27 | 123.1° | 119.1° |
| C26 | C25 | H251 | 119.4° | 120.2° |
| C22 | C21 | H211 | 119.6° | 119.5° |
| C21 | C22 | H221 | 120.1° | 119.5° |
| C26 | N28 | C04 | 124.0° | 124.8° |
| N28 | C26 | O27 | 120.3° | 119.1° |
| N28 | C04 | C05 | 106.8° | 112.8° |
| N28 | C04 | C02 | 110.7° | 108.8° |
| N28 | C04 | H041 | 110.4° | 108.8° |
| C05 | C04 | C02 | 109.4° | 108.8° |
| C05 | C04 | H041 | 109.8° | 108.7° |
| C04 | C05 | H051 | 110.4° | 110.5° |
| C04 | C05 | H052 | 110.4° | 110.4° |
| C04 | C02 | O01 | 114.5° | 120.0° |
| C04 | C02 | O03 | 123.4° | 120.0° |
| C02 | C04 | H041 | 109.7° | 108.7° |
| O01 | C02 | O03 | 122.2° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| H101 | C10 | H102 | 109.5° | 115.6° |
| H112 | C11 | H111 | 109.5° | 115.6° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C09 | H112 | 110.6° | 107.5° |
| C10 | C11 | C09 | H111 | 110.7° | 107.5° |
| C11 | C10 | C09 | H101 | 110.8° | 107.4° |
| C11 | C10 | C09 | H102 | 110.8° | 107.4° |
| C10 | C11 | C09 | C08 | 106.1° | 107.5° |
| C11 | C10 | H101 | H102 | 142.2° | 145.6° |
| C10 | C11 | H112 | H111 | 142.3° | 145.8° |
| C10 | C11 | C09 | H091 | 103.7° | 107.5° |
| C11 | C09 | C08 | H091 | 150.3° | 145.6° |
| C11 | C09 | C08 | C12 | 69.8° | 140.9° |
| C11 | C09 | C08 | C07 | 110.5° | 39.2° |
| C09 | C11 | H112 | H111 | 142.3° | 145.7° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.3° | 180.0° |
| C16 | C15 | C14 | C24 | 1.1° | 0.0° |
| C15 | C16 | C17 | C18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C19 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C13 | C24 | 178.2° | 180.0° |
| C15 | C14 | C13 | C12 | 102.1° | 94.0° |
| C15 | C14 | C24 | C19 | 1.1° | 0.0° |
| C15 | C14 | C24 | C23 | 179.6° | 180.0° |
| C15 | C14 | C13 | H131 | 18.5° | 146.0° |
| C15 | C14 | C13 | H132 | 137.2° | 26.0° |
| C14 | C15 | C16 | H161 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C16 | C17 | C19 | C24 | 0.0° | 0.0° |
| C16 | C17 | C19 | C20 | 179.9° | 179.9° |
| C16 | C17 | C18 | H182 | 90.0° | 90.0° |
| C16 | C17 | C18 | H181 | 150.0° | 150.0° |
| C16 | C17 | C18 | H183 | 30.0° | 30.1° |
| C17 | C16 | C15 | H151 | 179.5° | 179.9° |
| C10 | C09 | C08 | H091 | 149.9° | 145.7° |
| C10 | C09 | C08 | C12 | 129.7° | 150.4° |
| C10 | C09 | C08 | C07 | 50.7° | 29.5° |
| C09 | C10 | H101 | H102 | 142.1° | 145.8° |
| C09 | C08 | C12 | C13 | 0.6° | 0.2° |
| C09 | C08 | C12 | C07 | 179.7° | 179.9° |
| C09 | C08 | C12 | C25 | 179.9° | 180.0° |
| C09 | C08 | C07 | S06 | 0.2° | 0.5° |
| C09 | C08 | C07 | N28 | 180.0° | 179.5° |
| C08 | C09 | C10 | H101 | 142.5° | 145.1° |
| C08 | C09 | C10 | H102 | 4.1° | 0.0° |
| C08 | C09 | C11 | H112 | 4.5° | 0.0° |
| C08 | C09 | C11 | H111 | 143.2° | 145.0° |
| C14 | C13 | C12 | H131 | 120.6° | 119.9° |
| C14 | C13 | C12 | H132 | 120.6° | 120.0° |
| C13 | C14 | C24 | C19 | 179.3° | 180.0° |
| C13 | C14 | C24 | C23 | 1.4° | 0.0° |
| C14 | C13 | C12 | C08 | 167.1° | 87.1° |
| C14 | C13 | C12 | C25 | 13.4° | 92.7° |
| C14 | C13 | H131 | H132 | 118.2° | 120.0° |
| C13 | C14 | C15 | H151 | 0.7° | 0.1° |
| C12 | C13 | C14 | C24 | 79.7° | 86.0° |
| C13 | C12 | C08 | C25 | 179.5° | 179.8° |
| C13 | C12 | C08 | C07 | 179.7° | 179.7° |
| C13 | C12 | C25 | C26 | 179.8° | 180.0° |
| C12 | C13 | H131 | H132 | 118.2° | 120.1° |
| C13 | C12 | C25 | H251 | 0.3° | 0.1° |
| C14 | C24 | C19 | C17 | 0.5° | 0.0° |
| C14 | C24 | C19 | C23 | 179.3° | 180.0° |
| C14 | C24 | C19 | C20 | 179.4° | 180.0° |
| C14 | C24 | C23 | C22 | 179.4° | 179.9° |
| C14 | C24 | C23 | H231 | 0.6° | 0.3° |
| C24 | C14 | C13 | H131 | 159.7° | 34.0° |
| C24 | C14 | C13 | H132 | 40.9° | 154.0° |
| C24 | C14 | C15 | H151 | 178.9° | 180.0° |
| C18 | C17 | C19 | C24 | 180.0° | 180.0° |
| C18 | C17 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | H161 | 0.0° | 0.0° |
| C17 | C18 | H182 | H181 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 119.9° |
| C17 | C19 | C24 | C20 | 179.9° | 179.9° |
| C17 | C19 | C24 | C23 | 179.8° | 180.0° |
| C17 | C19 | C20 | C21 | 180.0° | 179.9° |
| C19 | C17 | C16 | H161 | 180.0° | 180.0° |
| C19 | C17 | C18 | H182 | 90.0° | 90.0° |
| C19 | C17 | C18 | H181 | 30.0° | 30.0° |
| C19 | C17 | C18 | H183 | 150.0° | 150.0° |
| C17 | C19 | C20 | H201 | 0.0° | 0.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.1° |
| C24 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C24 | C23 | H231 | 179.9° | 179.7° |
| C24 | C19 | C20 | H201 | 179.9° | 180.0° |
| C23 | C24 | C19 | C20 | 0.0° | 0.1° |
| C24 | C23 | C22 | H231 | 180.0° | 179.6° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C24 | C23 | C22 | H221 | 179.9° | 179.7° |
| C12 | C08 | C07 | S06 | 179.9° | 179.4° |
| C12 | C08 | C07 | N28 | 0.3° | 0.6° |
| C08 | C12 | C25 | C26 | 0.3° | 0.2° |
| C08 | C12 | C13 | H131 | 46.5° | 153.0° |
| C08 | C12 | C13 | H132 | 72.2° | 33.0° |
| C08 | C12 | C25 | H251 | 179.7° | 179.7° |
| C12 | C08 | C09 | H091 | 80.5° | 4.7° |
| C07 | C08 | C12 | C25 | 0.3° | 0.1° |
| C08 | C07 | S06 | N28 | 179.9° | 180.0° |
| C08 | C07 | S06 | C05 | 166.0° | 180.0° |
| C08 | C07 | N28 | C26 | 0.4° | 0.8° |
| C08 | C07 | N28 | C04 | 176.4° | 180.0° |
| C07 | C08 | C09 | H091 | 99.2° | 175.2° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H211 | 179.8° | 179.9° |
| C12 | C25 | C26 | H251 | 180.0° | 179.9° |
| C12 | C25 | C26 | N28 | 0.3° | 0.0° |
| C12 | C25 | C26 | O27 | 179.9° | 180.0° |
| C25 | C12 | C13 | H131 | 134.0° | 27.2° |
| C25 | C12 | C13 | H132 | 107.2° | 147.3° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H221 | 180.0° | 179.7° |
| C23 | C22 | C21 | H211 | 179.9° | 179.9° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | H221 | 179.9° | 179.7° |
| S06 | C07 | N28 | C26 | 179.8° | 179.2° |
| S06 | C07 | N28 | C04 | 3.4° | 0.0° |
| C07 | S06 | C05 | C04 | 26.4° | 0.0° |
| C07 | S06 | C05 | H051 | 93.1° | 118.7° |
| C07 | S06 | C05 | H052 | 145.8° | 118.7° |
| N28 | C07 | S06 | C05 | 14.1° | 0.0° |
| C07 | N28 | C26 | C25 | 0.4° | 0.5° |
| C07 | N28 | C26 | C04 | 176.5° | 179.1° |
| C07 | N28 | C26 | O27 | 179.9° | 179.5° |
| C07 | N28 | C04 | C05 | 23.4° | 0.0° |
| C07 | N28 | C04 | C02 | 95.6° | 120.8° |
| C07 | N28 | C04 | H041 | 142.7° | 120.8° |
| S06 | C05 | C04 | N28 | 31.8° | 0.0° |
| S06 | C05 | C04 | H051 | 119.4° | 118.7° |
| S06 | C05 | C04 | H052 | 119.4° | 118.8° |
| S06 | C05 | C04 | C02 | 88.1° | 120.9° |
| S06 | C05 | C04 | H041 | 151.5° | 120.8° |
| S06 | C05 | H051 | H052 | 121.6° | 122.7° |
| C25 | C26 | N28 | O27 | 179.8° | 180.0° |
| C25 | C26 | N28 | C04 | 176.1° | 179.7° |
| C21 | C22 | C23 | H231 | 180.0° | 179.7° |
| C22 | C21 | C20 | H201 | 179.8° | 180.0° |
| C26 | N28 | C04 | C05 | 159.9° | 179.2° |
| C26 | N28 | C04 | C02 | 81.1° | 60.0° |
| N28 | C26 | C25 | H251 | 179.7° | 179.9° |
| C26 | N28 | C04 | H041 | 40.6° | 58.4° |
| C04 | N28 | C26 | O27 | 3.6° | 0.4° |
| N28 | C04 | C05 | C02 | 119.9° | 120.9° |
| N28 | C04 | C05 | H041 | 119.7° | 120.8° |
| N28 | C04 | C02 | H041 | 122.1° | 118.4° |
| N28 | C04 | C02 | O01 | 3.7° | 2.3° |
| N28 | C04 | C02 | O03 | 176.0° | 177.7° |
| N28 | C04 | C05 | H051 | 87.6° | 118.7° |
| N28 | C04 | C05 | H052 | 151.2° | 118.8° |
| O27 | C26 | C25 | H251 | 0.1° | 0.1° |
| C05 | C04 | C02 | H041 | 120.4° | 118.3° |
| C05 | C04 | C02 | O01 | 121.2° | 121.0° |
| C05 | C04 | C02 | O03 | 58.6° | 59.0° |
| C04 | C05 | H051 | H052 | 121.7° | 122.5° |
| C04 | C02 | O01 | O03 | 179.7° | 180.0° |
| C04 | C02 | O03 | H1 | 179.7° | 180.0° |
| C02 | C04 | C05 | H051 | 152.5° | 2.2° |
| C02 | C04 | C05 | H052 | 31.4° | 120.3° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O01 | C02 | C04 | H041 | 118.4° | 120.7° |
| O03 | C02 | C04 | H041 | 61.8° | 59.3° |
| H101 | C10 | C11 | H112 | 138.6° | 145.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.1° |
| H101 | C10 | C09 | H091 | 7.2° | 0.1° |
| H102 | C10 | C11 | H112 | 0.1° | 0.1° |
| H102 | C10 | C11 | H111 | 138.6° | 145.0° |
| H102 | C10 | C09 | H091 | 145.7° | 145.1° |
| H112 | C11 | C09 | H091 | 145.7° | 144.9° |
| H111 | C11 | C09 | H091 | 7.0° | 0.1° |
| H231 | C23 | C22 | H221 | 0.0° | 0.0° |
| H161 | C16 | C15 | H151 | 0.5° | 0.0° |
| H182 | C18 | H181 | H183 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.1° |
| H211 | C21 | C22 | H221 | 0.1° | 0.3° |
| H041 | C04 | C05 | H051 | 32.1° | 120.4° |
| H041 | C04 | C05 | H052 | 89.0° | 2.1° |
