YGB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.54Å | 1.59Å | |
| C02 | N03 | sing | 1.47Å | 1.58Å | |
| N03 | C04 | sing | 1.47Å | 1.61Å | |
| C01 | C05 | sing | 1.56Å | 1.55Å | |
| C04 | C05 | sing | 1.55Å | 1.57Å | |
| C05 | C06 | sing | 1.54Å | 1.68Å | |
| C06 | C07 | sing | 1.54Å | 1.58Å | |
| C01 | C08 | sing | 1.54Å | 1.58Å | |
| C07 | C08 | sing | 1.54Å | 1.69Å | |
| C07 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C11 | N13 | sing | 1.35Å | 1.45Å | |
| N13 | C14 | sing | 1.46Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | N16 | sing | 1.35Å | 1.33Å | Aromatic |
| N16 | N17 | sing | 1.29Å | 1.39Å | Aromatic |
| N17 | N18 | doub | 1.29Å | 1.38Å | Aromatic |
| C15 | C19 | doub | 1.35Å | 1.41Å | Aromatic |
| N18 | C19 | sing | 1.34Å | 1.34Å | Aromatic |
| N03 | C20 | sing | 1.35Å | 1.44Å | |
| C20 | O21 | sing | 1.35Å | 1.40Å | |
| C20 | O22 | doub | 1.21Å | 1.23Å | |
| O21 | C23 | sing | 1.45Å | 1.39Å | |
| C23 | C24 | sing | 1.51Å | 1.48Å | |
| C24 | C25 | doub | 1.38Å | 1.33Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.34Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.44Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | CL30 | sing | 1.74Å | 1.73Å | |
| C28 | CL31 | sing | 1.74Å | 1.72Å | |
| C01 | H09 | sing | 1.09Å | 1.10Å | |
| C02 | H32 | sing | 1.09Å | 1.10Å | |
| C02 | H33 | sing | 1.09Å | 1.10Å | |
| C04 | H34 | sing | 1.09Å | 1.10Å | |
| C04 | H35 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H36 | sing | 1.09Å | 1.10Å | |
| C06 | H37 | sing | 1.09Å | 1.10Å | |
| C07 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C27 | H49 | sing | 1.08Å | 1.08Å | |
| C08 | H40 | sing | 1.09Å | 1.10Å | |
| C08 | H39 | sing | 1.09Å | 1.10Å | |
| N13 | H41 | sing | 0.97Å | 1.00Å | |
| C14 | H43 | sing | 1.09Å | 1.10Å | |
| C14 | H42 | sing | 1.09Å | 1.10Å | |
| N16 | H44 | sing | 0.97Å | 1.00Å | |
| C29 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 105.3° | 107.7° |
| C02 | C01 | C05 | 105.5° | 103.3° |
| C02 | C01 | C08 | 132.8° | 109.3° |
| C02 | C01 | H09 | 103.5° | 113.0° |
| C01 | C02 | H32 | 110.5° | 109.8° |
| C01 | C02 | H33 | 110.5° | 109.8° |
| C02 | N03 | C04 | 106.7° | 108.8° |
| C02 | N03 | C20 | 142.5° | 125.6° |
| N03 | C02 | H32 | 110.5° | 109.8° |
| N03 | C02 | H33 | 110.5° | 109.8° |
| N03 | C04 | C05 | 103.9° | 105.3° |
| C04 | N03 | C20 | 107.4° | 125.6° |
| N03 | C04 | H34 | 110.8° | 110.3° |
| N03 | C04 | H35 | 110.9° | 110.3° |
| C01 | C05 | C04 | 104.2° | 101.8° |
| C01 | C05 | C06 | 105.4° | 104.6° |
| C05 | C01 | C08 | 104.4° | 103.4° |
| C05 | C01 | H09 | 103.9° | 113.2° |
| C01 | C05 | H10 | 103.8° | 113.6° |
| C04 | C05 | C06 | 134.0° | 108.5° |
| C05 | C04 | H34 | 110.9° | 110.3° |
| C05 | C04 | H35 | 110.8° | 110.2° |
| C04 | C05 | H10 | 103.6° | 113.4° |
| C05 | C06 | C07 | 105.1° | 107.2° |
| C06 | C05 | H10 | 102.6° | 113.9° |
| C05 | C06 | H36 | 110.6° | 109.9° |
| C05 | C06 | H37 | 110.6° | 109.9° |
| C06 | C07 | C08 | 104.4° | 106.7° |
| C06 | C07 | C11 | 115.7° | 110.0° |
| C07 | C06 | H36 | 110.5° | 109.9° |
| C07 | C06 | H37 | 110.5° | 109.9° |
| C06 | C07 | H38 | 106.6° | 110.0° |
| C01 | C08 | C07 | 101.0° | 104.9° |
| C08 | C01 | H09 | 103.6° | 113.6° |
| C01 | C08 | H40 | 111.6° | 110.4° |
| C01 | C08 | H39 | 111.5° | 110.4° |
| C08 | C07 | C11 | 116.5° | 110.0° |
| C08 | C07 | H38 | 105.5° | 110.0° |
| C07 | C08 | H40 | 111.5° | 110.4° |
| C07 | C08 | H39 | 111.5° | 110.3° |
| C07 | C11 | O12 | 119.1° | 120.0° |
| C07 | C11 | N13 | 120.4° | 120.0° |
| C11 | C07 | H38 | 107.3° | 110.0° |
| O12 | C11 | N13 | 120.5° | 120.0° |
| C11 | N13 | C14 | 118.5° | 120.0° |
| C11 | N13 | H41 | 120.8° | 119.9° |
| N13 | C14 | C15 | 108.5° | 109.5° |
| C14 | N13 | H41 | 120.8° | 120.0° |
| N13 | C14 | H43 | 109.7° | 109.5° |
| N13 | C14 | H42 | 109.7° | 109.5° |
| C14 | C15 | N16 | 125.6° | 126.9° |
| C14 | C15 | C19 | 125.7° | 127.0° |
| C15 | C14 | H43 | 109.7° | 109.4° |
| C15 | C14 | H42 | 109.7° | 109.5° |
| C15 | N16 | N17 | 107.7° | 108.3° |
| N16 | C15 | C19 | 108.7° | 106.2° |
| C15 | N16 | H44 | 126.2° | 125.9° |
| N16 | N17 | N18 | 107.9° | 110.2° |
| N17 | N16 | H44 | 126.2° | 125.8° |
| N17 | N18 | C19 | 108.4° | 108.8° |
| C15 | C19 | N18 | 107.4° | 106.5° |
| C15 | C19 | H45 | 126.3° | 126.7° |
| N18 | C19 | H45 | 126.3° | 126.7° |
| N03 | C20 | O21 | 120.7° | 120.0° |
| N03 | C20 | O22 | 114.7° | 120.0° |
| O21 | C20 | O22 | 119.5° | 120.0° |
| C20 | O21 | C23 | 122.5° | 117.0° |
| O21 | C23 | C24 | 109.1° | 109.5° |
| O21 | C23 | H46 | 109.6° | 109.5° |
| O21 | C23 | H47 | 109.6° | 109.5° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | C29 | 120.2° | 120.0° |
| C24 | C23 | H46 | 109.6° | 109.5° |
| C24 | C23 | H47 | 109.6° | 109.4° |
| C24 | C25 | C26 | 119.3° | 120.0° |
| C25 | C24 | C29 | 119.6° | 120.0° |
| C24 | C25 | H48 | 120.3° | 120.0° |
| C25 | C26 | C27 | 121.3° | 120.0° |
| C25 | C26 | CL30 | 120.3° | 120.0° |
| C26 | C25 | H48 | 120.4° | 120.0° |
| C26 | C27 | C28 | 119.1° | 120.0° |
| C27 | C26 | CL30 | 118.4° | 120.0° |
| C26 | C27 | H49 | 120.4° | 120.0° |
| C27 | C28 | C29 | 120.7° | 120.0° |
| C27 | C28 | CL31 | 119.3° | 120.0° |
| C28 | C27 | H49 | 120.4° | 120.0° |
| C24 | C29 | C28 | 119.9° | 120.0° |
| C24 | C29 | H50 | 120.0° | 120.0° |
| C29 | C28 | CL31 | 120.0° | 120.0° |
| C28 | C29 | H50 | 120.1° | 120.0° |
| H32 | C02 | H33 | 109.5° | 109.9° |
| H34 | C04 | H35 | 109.5° | 110.3° |
| H36 | C06 | H37 | 109.4° | 110.0° |
| H46 | C23 | H47 | 109.5° | 109.5° |
| H40 | C08 | H39 | 109.5° | 110.3° |
| H43 | C14 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H32 | 119.3° | 119.5° |
| C01 | C02 | N03 | H33 | 119.3° | 119.5° |
| C01 | C02 | N03 | C04 | 2.4° | 2.2° |
| C02 | C01 | C05 | C08 | 143.1° | 114.0° |
| C02 | C01 | C05 | H09 | 108.6° | 122.7° |
| C02 | C01 | C05 | C04 | 37.8° | 33.2° |
| C02 | C01 | C05 | C06 | 106.5° | 79.7° |
| C02 | C01 | C08 | H09 | 123.6° | 127.3° |
| C02 | C01 | C08 | C07 | 83.2° | 74.2° |
| C01 | C02 | N03 | C20 | 157.2° | 177.9° |
| C01 | C02 | H32 | H33 | 122.0° | 120.9° |
| C02 | C01 | C05 | H10 | 146.0° | 155.5° |
| C02 | C01 | C08 | H40 | 158.2° | 166.9° |
| C02 | C01 | C08 | H39 | 35.4° | 44.6° |
| C02 | N03 | C04 | C20 | 164.3° | 180.0° |
| N03 | C02 | C01 | C05 | 24.8° | 20.1° |
| C02 | N03 | C04 | C05 | 20.2° | 23.9° |
| N03 | C02 | C01 | C08 | 152.3° | 129.7° |
| C02 | N03 | C20 | O21 | 143.4° | 180.0° |
| C02 | N03 | C20 | O22 | 11.2° | 0.0° |
| N03 | C02 | C01 | H09 | 84.1° | 102.7° |
| N03 | C02 | H32 | H33 | 121.9° | 120.9° |
| C02 | N03 | C04 | H34 | 139.3° | 142.9° |
| C02 | N03 | C04 | H35 | 98.9° | 95.0° |
| N03 | C04 | C05 | C01 | 35.6° | 35.4° |
| N03 | C04 | C05 | H34 | 119.1° | 119.0° |
| N03 | C04 | C05 | H35 | 119.1° | 119.0° |
| N03 | C04 | C05 | C06 | 93.0° | 74.6° |
| C04 | N03 | C20 | O21 | 11.3° | 0.1° |
| C04 | N03 | C20 | O22 | 165.9° | 180.0° |
| C04 | N03 | C02 | H32 | 116.9° | 121.7° |
| C04 | N03 | C02 | H33 | 121.8° | 117.4° |
| N03 | C04 | H34 | H35 | 122.6° | 122.1° |
| N03 | C04 | C05 | H10 | 143.9° | 157.8° |
| C01 | C05 | C04 | C06 | 128.6° | 110.0° |
| C01 | C05 | C04 | H10 | 108.3° | 122.4° |
| C01 | C05 | C06 | H10 | 108.4° | 124.6° |
| C01 | C05 | C06 | C07 | 12.9° | 20.3° |
| C05 | C01 | C08 | H09 | 108.5° | 123.1° |
| C05 | C01 | C08 | C07 | 44.7° | 35.3° |
| C05 | C01 | C02 | H32 | 94.5° | 99.5° |
| C05 | C01 | C02 | H33 | 144.1° | 139.6° |
| C01 | C05 | C04 | H34 | 154.7° | 154.4° |
| C01 | C05 | C04 | H35 | 83.5° | 83.6° |
| C01 | C05 | C06 | H36 | 106.5° | 99.1° |
| C01 | C05 | C06 | H37 | 132.2° | 139.7° |
| C05 | C01 | C08 | H40 | 73.9° | 83.5° |
| C05 | C01 | C08 | H39 | 163.3° | 154.2° |
| C04 | C05 | C06 | H10 | 123.4° | 127.3° |
| C04 | C05 | C06 | C07 | 141.1° | 128.4° |
| C04 | C05 | C01 | C08 | 179.1° | 147.2° |
| C05 | C04 | N03 | C20 | 144.1° | 156.1° |
| C04 | C05 | C01 | H09 | 70.8° | 89.4° |
| C05 | C04 | H34 | H35 | 122.6° | 122.0° |
| C04 | C05 | C06 | H36 | 21.7° | 9.0° |
| C04 | C05 | C06 | H37 | 99.6° | 112.2° |
| C05 | C06 | C07 | H36 | 119.3° | 119.4° |
| C05 | C06 | C07 | H37 | 119.3° | 119.4° |
| C06 | C05 | C01 | C08 | 36.6° | 34.3° |
| C05 | C06 | C07 | C08 | 14.2° | 1.6° |
| C05 | C06 | C07 | C11 | 143.7° | 120.8° |
| C06 | C05 | C01 | H09 | 144.9° | 157.6° |
| C06 | C05 | C04 | H34 | 26.1° | 44.4° |
| C06 | C05 | C04 | H35 | 147.9° | 166.4° |
| C05 | C06 | H36 | H37 | 122.0° | 121.1° |
| C05 | C06 | C07 | H38 | 97.1° | 117.8° |
| C06 | C07 | C08 | C01 | 35.9° | 23.1° |
| C06 | C07 | C08 | C11 | 129.0° | 119.3° |
| C06 | C07 | C08 | H38 | 112.2° | 119.3° |
| C06 | C07 | C11 | H38 | 118.8° | 121.4° |
| C06 | C07 | C11 | O12 | 105.9° | 0.0° |
| C06 | C07 | C11 | N13 | 74.7° | 180.0° |
| C07 | C06 | C05 | H10 | 95.5° | 104.4° |
| C07 | C06 | H36 | H37 | 122.0° | 121.1° |
| C06 | C07 | C08 | H40 | 82.7° | 95.8° |
| C06 | C07 | C08 | H39 | 154.5° | 142.0° |
| C01 | C08 | C07 | H40 | 118.6° | 118.9° |
| C01 | C08 | C07 | H39 | 118.6° | 118.9° |
| C01 | C08 | C07 | C11 | 164.9° | 142.4° |
| C08 | C01 | C02 | H32 | 33.0° | 10.2° |
| C08 | C01 | C02 | H33 | 88.4° | 110.8° |
| C08 | C01 | C05 | H10 | 70.9° | 90.6° |
| C01 | C08 | C07 | H38 | 76.3° | 96.2° |
| C01 | C08 | H40 | H39 | 123.9° | 122.3° |
| C08 | C07 | C11 | H38 | 117.8° | 121.4° |
| C08 | C07 | C11 | O12 | 17.5° | 117.3° |
| C08 | C07 | C11 | N13 | 162.0° | 62.8° |
| C07 | C08 | C01 | H09 | 153.2° | 158.5° |
| C08 | C07 | C06 | H36 | 133.6° | 120.9° |
| C08 | C07 | C06 | H37 | 105.1° | 117.9° |
| C07 | C08 | H40 | H39 | 123.9° | 122.2° |
| C07 | C11 | O12 | N13 | 179.5° | 180.0° |
| C07 | C11 | N13 | C14 | 179.9° | 180.0° |
| C11 | C07 | C06 | H36 | 97.0° | 119.8° |
| C11 | C07 | C06 | H37 | 24.3° | 1.4° |
| C11 | C07 | C08 | H40 | 46.3° | 23.5° |
| C11 | C07 | C08 | H39 | 76.5° | 98.7° |
| C07 | C11 | N13 | H41 | 0.1° | 0.0° |
| O12 | C11 | N13 | C14 | 0.4° | 0.0° |
| O12 | C11 | C07 | H38 | 135.3° | 121.4° |
| O12 | C11 | N13 | H41 | 179.6° | 180.0° |
| C11 | N13 | C14 | H41 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 155.9° | 180.0° |
| N13 | C11 | C07 | H38 | 44.2° | 58.6° |
| C11 | N13 | C14 | H43 | 84.3° | 60.0° |
| C11 | N13 | C14 | H42 | 36.0° | 60.0° |
| N13 | C14 | C15 | H43 | 119.9° | 120.0° |
| N13 | C14 | C15 | H42 | 119.8° | 120.1° |
| N13 | C14 | C15 | N16 | 119.0° | 85.0° |
| N13 | C14 | C15 | C19 | 60.7° | 95.3° |
| N13 | C14 | H43 | H42 | 120.4° | 120.0° |
| C14 | C15 | N16 | C19 | 179.8° | 179.8° |
| C14 | C15 | N16 | N17 | 179.9° | 179.8° |
| C14 | C15 | C19 | N18 | 179.8° | 179.8° |
| C14 | C15 | C19 | H45 | 0.2° | 0.2° |
| C15 | C14 | N13 | H41 | 24.1° | 0.0° |
| C15 | C14 | H43 | H42 | 120.5° | 120.0° |
| C14 | C15 | N16 | H44 | 0.1° | 0.2° |
| C15 | N16 | N17 | H44 | 180.0° | 180.0° |
| C15 | N16 | N17 | N18 | 0.5° | 0.0° |
| N16 | C15 | C19 | N18 | 0.0° | 0.0° |
| N16 | C15 | C19 | H45 | 180.0° | 180.0° |
| N16 | C15 | C14 | H43 | 0.8° | 155.0° |
| N16 | C15 | C14 | H42 | 121.2° | 35.1° |
| N17 | N16 | C15 | C19 | 0.3° | 0.0° |
| N16 | N17 | N18 | C19 | 0.5° | 0.0° |
| N17 | N18 | C19 | C15 | 0.3° | 0.0° |
| N17 | N18 | C19 | H45 | 179.7° | 180.0° |
| N18 | N17 | N16 | H44 | 179.5° | 180.0° |
| C15 | C19 | N18 | H45 | 180.0° | 180.0° |
| C19 | C15 | C14 | H43 | 179.4° | 24.7° |
| C19 | C15 | C14 | H42 | 59.1° | 144.6° |
| C19 | C15 | N16 | H44 | 179.7° | 180.0° |
| N03 | C20 | O21 | O22 | 153.4° | 179.9° |
| N03 | C20 | O21 | C23 | 164.9° | 180.0° |
| C20 | N03 | C02 | H32 | 37.9° | 58.3° |
| C20 | N03 | C02 | H33 | 83.4° | 62.6° |
| C20 | N03 | C04 | H34 | 25.0° | 37.1° |
| C20 | N03 | C04 | H35 | 96.8° | 85.0° |
| C20 | O21 | C23 | C24 | 151.9° | 180.0° |
| C20 | O21 | C23 | H46 | 88.2° | 60.0° |
| C20 | O21 | C23 | H47 | 31.9° | 60.1° |
| O22 | C20 | O21 | C23 | 41.7° | 0.1° |
| O21 | C23 | C24 | H46 | 119.9° | 120.0° |
| O21 | C23 | C24 | H47 | 119.9° | 120.0° |
| O21 | C23 | C24 | C25 | 137.8° | 90.0° |
| O21 | C23 | C24 | C29 | 41.9° | 90.3° |
| O21 | C23 | H46 | H47 | 120.2° | 120.0° |
| C23 | C24 | C25 | C29 | 179.7° | 179.7° |
| C23 | C24 | C25 | C26 | 179.9° | 180.0° |
| C23 | C24 | C29 | C28 | 179.9° | 179.8° |
| C24 | C23 | H46 | H47 | 120.2° | 119.9° |
| C23 | C24 | C25 | H48 | 0.0° | 0.1° |
| C23 | C24 | C29 | H50 | 0.1° | 0.0° |
| C24 | C25 | C26 | H48 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C25 | C24 | C29 | C28 | 0.2° | 0.5° |
| C24 | C25 | C26 | CL30 | 180.0° | 179.9° |
| C25 | C24 | C23 | H46 | 17.9° | 150.0° |
| C25 | C24 | C23 | H47 | 102.2° | 30.0° |
| C25 | C24 | C29 | H50 | 179.8° | 179.7° |
| C25 | C26 | C27 | CL30 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C26 | C25 | C24 | C29 | 0.2° | 0.3° |
| C25 | C26 | C27 | H49 | 179.8° | 180.0° |
| C26 | C27 | C28 | H49 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.2° | 0.2° |
| C26 | C27 | C28 | CL31 | 180.0° | 180.0° |
| C27 | C26 | C25 | H48 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.0° | 0.4° |
| C27 | C28 | C29 | CL31 | 179.7° | 179.8° |
| C28 | C27 | C26 | CL30 | 179.7° | 180.0° |
| C27 | C28 | C29 | H50 | 180.0° | 179.7° |
| C24 | C29 | C28 | H50 | 180.0° | 179.8° |
| C24 | C29 | C28 | CL31 | 179.8° | 179.7° |
| C29 | C24 | C23 | H46 | 161.8° | 29.7° |
| C29 | C24 | C23 | H47 | 78.0° | 149.8° |
| C29 | C24 | C25 | H48 | 179.8° | 179.8° |
| C29 | C28 | C27 | H49 | 179.8° | 179.8° |
| CL30 | C26 | C25 | H48 | 0.0° | 0.0° |
| CL30 | C26 | C27 | H49 | 0.3° | 0.0° |
| CL31 | C28 | C27 | H49 | 0.0° | 0.0° |
| CL31 | C28 | C29 | H50 | 0.2° | 0.1° |
| H09 | C01 | C02 | H32 | 156.6° | 137.8° |
| H09 | C01 | C02 | H33 | 35.2° | 16.8° |
| H09 | C01 | C05 | H10 | 37.3° | 32.8° |
| H09 | C01 | C08 | H40 | 34.6° | 39.6° |
| H09 | C01 | C08 | H39 | 88.2° | 82.7° |
| H34 | C04 | C05 | H10 | 97.0° | 83.2° |
| H35 | C04 | C05 | H10 | 24.8° | 38.8° |
| H10 | C05 | C06 | H36 | 145.1° | 136.3° |
| H10 | C05 | C06 | H37 | 23.8° | 15.1° |
| H36 | C06 | C07 | H38 | 22.2° | 1.6° |
| H37 | C06 | C07 | H38 | 143.5° | 122.8° |
| H38 | C07 | C08 | H40 | 165.1° | 144.9° |
| H38 | C07 | C08 | H39 | 42.3° | 22.6° |
| H41 | N13 | C14 | H43 | 95.7° | 119.9° |
| H41 | N13 | C14 | H42 | 144.0° | 120.1° |
