YJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C09 | sing | 1.43Å | 1.40Å | |
| O19 | C08 | sing | 1.36Å | 1.40Å | |
| C10 | C08 | doub | 1.39Å | 1.48Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.48Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.37Å | Aromatic |
| N17 | C11 | sing | 1.40Å | 1.45Å | |
| N17 | C12 | sing | 1.35Å | 1.44Å | |
| C11 | C05 | doub | 1.40Å | 1.37Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.29Å | Aromatic |
| O20 | C12 | doub | 1.21Å | 1.20Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | sing | 1.38Å | 1.30Å | Aromatic |
| C05 | N16 | sing | 1.40Å | 1.47Å | |
| N16 | C13 | sing | 1.47Å | 1.47Å | |
| N16 | C04 | sing | 1.38Å | 1.46Å | |
| N23 | C24 | doub | 1.31Å | 1.35Å | Aromatic |
| N23 | C03 | sing | 1.33Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.46Å | 1.37Å | Aromatic |
| C04 | N18 | sing | 1.33Å | 1.32Å | Aromatic |
| C03 | C02 | sing | 1.42Å | 1.36Å | Aromatic |
| C25 | C26 | doub | 1.37Å | 1.35Å | Aromatic |
| N18 | C01 | doub | 1.33Å | 1.35Å | Aromatic |
| C02 | C26 | sing | 1.41Å | 1.36Å | Aromatic |
| C02 | N15 | doub | 1.34Å | 1.32Å | Aromatic |
| C01 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
| C01 | N14 | sing | 1.38Å | 1.45Å | |
| N14 | C21 | sing | 1.46Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | O19 | C08 | 114.4° | 117.0° |
| O19 | C09 | H13 | 109.5° | 109.5° |
| O19 | C09 | H14 | 109.5° | 109.5° |
| O19 | C09 | H15 | 109.4° | 109.5° |
| O19 | C08 | C10 | 123.5° | 119.9° |
| O19 | C08 | C07 | 124.2° | 119.8° |
| C08 | C10 | C11 | 123.4° | 119.9° |
| C10 | C08 | C07 | 112.3° | 120.3° |
| C08 | C10 | H1 | 118.3° | 120.1° |
| C10 | C11 | N17 | 121.7° | 120.8° |
| C10 | C11 | C05 | 111.6° | 119.7° |
| C11 | C10 | H1 | 118.3° | 120.1° |
| C08 | C07 | C06 | 123.3° | 120.1° |
| C08 | C07 | H12 | 118.3° | 120.0° |
| C11 | N17 | C12 | 118.6° | 120.7° |
| N17 | C11 | C05 | 126.6° | 119.6° |
| C11 | N17 | H18 | 120.7° | 119.6° |
| N17 | C12 | O20 | 122.7° | 119.6° |
| N17 | C12 | C13 | 115.8° | 120.8° |
| C12 | N17 | H18 | 120.7° | 119.6° |
| C11 | C05 | C06 | 123.8° | 120.3° |
| C11 | C05 | N16 | 112.5° | 118.7° |
| C07 | C06 | C05 | 125.5° | 119.8° |
| C07 | C06 | H11 | 117.2° | 120.1° |
| C06 | C07 | H12 | 118.4° | 119.9° |
| O20 | C12 | C13 | 121.5° | 119.6° |
| C12 | C13 | N16 | 114.2° | 109.0° |
| C12 | C13 | H2 | 108.3° | 109.6° |
| C12 | C13 | H3 | 108.3° | 109.6° |
| C06 | C05 | N16 | 123.7° | 121.0° |
| C05 | C06 | H11 | 117.3° | 120.1° |
| C05 | N16 | C13 | 119.9° | 117.9° |
| C05 | N16 | C04 | 124.0° | 121.1° |
| C13 | N16 | C04 | 116.0° | 121.0° |
| N16 | C13 | H2 | 108.3° | 109.5° |
| N16 | C13 | H3 | 108.3° | 109.6° |
| N16 | C04 | C03 | 125.6° | 121.1° |
| N16 | C04 | N18 | 115.3° | 121.1° |
| C24 | N23 | C03 | 121.6° | 121.1° |
| N23 | C24 | C25 | 119.6° | 121.7° |
| N23 | C24 | H9 | 120.2° | 119.2° |
| N23 | C03 | C04 | 121.3° | 122.1° |
| N23 | C03 | C02 | 118.8° | 120.3° |
| C24 | C25 | C26 | 119.4° | 120.0° |
| C25 | C24 | H9 | 120.2° | 119.2° |
| C24 | C25 | H16 | 120.3° | 120.0° |
| C03 | C04 | N18 | 119.1° | 117.8° |
| C04 | C03 | C02 | 119.9° | 117.6° |
| C04 | N18 | C01 | 120.9° | 121.4° |
| C03 | C02 | C26 | 120.0° | 118.8° |
| C03 | C02 | N15 | 119.8° | 118.9° |
| C25 | C26 | C02 | 120.6° | 118.0° |
| C25 | C26 | H10 | 119.7° | 121.0° |
| C26 | C25 | H16 | 120.3° | 120.0° |
| N18 | C01 | N15 | 120.0° | 123.4° |
| N18 | C01 | N14 | 120.0° | 118.3° |
| C26 | C02 | N15 | 120.1° | 122.2° |
| C02 | C26 | H10 | 119.7° | 121.0° |
| C02 | N15 | C01 | 120.2° | 121.0° |
| N15 | C01 | N14 | 120.0° | 118.3° |
| C01 | N14 | C21 | 117.1° | 120.0° |
| C01 | N14 | H17 | 107.5° | 120.1° |
| N14 | C21 | C22 | 108.7° | 109.5° |
| N14 | C21 | H4 | 109.7° | 109.5° |
| N14 | C21 | H5 | 109.7° | 109.5° |
| C21 | N14 | H17 | 107.6° | 119.9° |
| C22 | C21 | H4 | 109.7° | 109.5° |
| C22 | C21 | H5 | 109.7° | 109.5° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| C21 | C22 | H7 | 109.4° | 109.4° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.4° | 109.4° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H13 | C09 | H15 | 109.5° | 109.4° |
| H14 | C09 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | O19 | C08 | C10 | 180.0° | 180.0° |
| C09 | O19 | C08 | C07 | 0.2° | 0.0° |
| O19 | C09 | H13 | H14 | 120.0° | 120.1° |
| O19 | C09 | H13 | H15 | 120.0° | 120.0° |
| O19 | C09 | H14 | H15 | 120.0° | 120.0° |
| O19 | C08 | C10 | C07 | 179.8° | 180.0° |
| O19 | C08 | C10 | C11 | 179.9° | 180.0° |
| O19 | C08 | C07 | C06 | 179.6° | 179.9° |
| O19 | C08 | C10 | H1 | 0.1° | 0.3° |
| O19 | C08 | C07 | H12 | 0.4° | 0.2° |
| C08 | O19 | C09 | H13 | 180.0° | 180.0° |
| C08 | O19 | C09 | H14 | 60.0° | 60.0° |
| C08 | O19 | C09 | H15 | 60.0° | 60.0° |
| C08 | C10 | C11 | H1 | 180.0° | 179.7° |
| C08 | C10 | C11 | N17 | 179.5° | 179.5° |
| C08 | C10 | C11 | C05 | 0.3° | 0.2° |
| C10 | C08 | C07 | C06 | 0.2° | 0.0° |
| C10 | C08 | C07 | H12 | 179.8° | 179.8° |
| C11 | C10 | C08 | C07 | 0.3° | 0.0° |
| C10 | C11 | N17 | C05 | 179.0° | 179.7° |
| C10 | C11 | N17 | C12 | 164.8° | 166.0° |
| C10 | C11 | C05 | C06 | 0.3° | 0.2° |
| C10 | C11 | C05 | N16 | 179.7° | 179.6° |
| C10 | C11 | N17 | H18 | 15.2° | 14.0° |
| C08 | C07 | C06 | H12 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.9° | 0.0° |
| C07 | C08 | C10 | H1 | 179.7° | 179.7° |
| C08 | C07 | C06 | H11 | 179.1° | 179.9° |
| C11 | N17 | C12 | H18 | 180.0° | 180.0° |
| C11 | N17 | C12 | O20 | 179.2° | 177.7° |
| C11 | N17 | C12 | C13 | 0.3° | 2.3° |
| N17 | C11 | C05 | C06 | 178.9° | 179.5° |
| N17 | C11 | C05 | N16 | 0.5° | 0.7° |
| N17 | C11 | C10 | H1 | 0.5° | 0.8° |
| C12 | N17 | C11 | C05 | 14.2° | 14.3° |
| N17 | C12 | O20 | C13 | 179.5° | 180.0° |
| N17 | C12 | C13 | N16 | 25.6° | 29.0° |
| N17 | C12 | C13 | H2 | 146.3° | 90.8° |
| N17 | C12 | C13 | H3 | 95.0° | 149.0° |
| C11 | C05 | C06 | C07 | 0.9° | 0.2° |
| C11 | C05 | C06 | N16 | 179.3° | 179.8° |
| C11 | C05 | N16 | C13 | 29.7° | 29.2° |
| C11 | C05 | N16 | C04 | 152.5° | 150.8° |
| C05 | C11 | C10 | H1 | 179.7° | 179.5° |
| C11 | C05 | C06 | H11 | 179.1° | 179.9° |
| C05 | C11 | N17 | H18 | 165.8° | 165.7° |
| C07 | C06 | C05 | H11 | 180.0° | 179.9° |
| C07 | C06 | C05 | N16 | 179.8° | 179.7° |
| O20 | C12 | C13 | N16 | 154.8° | 151.0° |
| O20 | C12 | C13 | H2 | 34.1° | 89.2° |
| O20 | C12 | C13 | H3 | 84.5° | 31.0° |
| O20 | C12 | N17 | H18 | 0.8° | 2.3° |
| C12 | C13 | N16 | C05 | 42.7° | 42.0° |
| C12 | C13 | N16 | H2 | 120.7° | 119.9° |
| C12 | C13 | N16 | H3 | 120.7° | 119.9° |
| C12 | C13 | N16 | C04 | 139.3° | 138.0° |
| C12 | C13 | H2 | H3 | 117.9° | 120.2° |
| C13 | C12 | N17 | H18 | 179.7° | 177.6° |
| C06 | C05 | N16 | C13 | 149.7° | 150.6° |
| C06 | C05 | N16 | C04 | 28.1° | 29.4° |
| C05 | C06 | C07 | H12 | 179.1° | 179.9° |
| C05 | N16 | C13 | C04 | 178.0° | 180.0° |
| C05 | N16 | C04 | C03 | 40.9° | 172.8° |
| C05 | N16 | C04 | N18 | 140.4° | 7.2° |
| C05 | N16 | C13 | H2 | 163.3° | 77.9° |
| C05 | N16 | C13 | H3 | 78.0° | 161.9° |
| N16 | C05 | C06 | H11 | 0.2° | 0.2° |
| C13 | N16 | C04 | C03 | 141.2° | 7.2° |
| C13 | N16 | C04 | N18 | 37.5° | 172.8° |
| N16 | C13 | H2 | H3 | 117.9° | 120.3° |
| N16 | C04 | C03 | N23 | 0.9° | 0.8° |
| N16 | C04 | C03 | N18 | 178.6° | 179.9° |
| N16 | C04 | C03 | C02 | 179.3° | 180.0° |
| N16 | C04 | N18 | C01 | 179.6° | 179.5° |
| C04 | N16 | C13 | H2 | 18.7° | 102.1° |
| C04 | N16 | C13 | H3 | 100.0° | 18.1° |
| N23 | C24 | C25 | H9 | 180.0° | 179.7° |
| C24 | N23 | C03 | C04 | 179.6° | 179.7° |
| C24 | N23 | C03 | C02 | 0.2° | 0.5° |
| N23 | C24 | C25 | C26 | 0.0° | 0.3° |
| N23 | C24 | C25 | H16 | 180.0° | 179.8° |
| C03 | N23 | C24 | C25 | 0.2° | 0.0° |
| N23 | C03 | C04 | C02 | 179.8° | 179.2° |
| N23 | C03 | C04 | N18 | 179.5° | 179.2° |
| N23 | C03 | C02 | C26 | 0.1° | 0.8° |
| N23 | C03 | C02 | N15 | 179.9° | 179.7° |
| C03 | N23 | C24 | H9 | 179.8° | 179.7° |
| C24 | C25 | C26 | H16 | 180.0° | 179.9° |
| C24 | C25 | C26 | C02 | 0.0° | 0.0° |
| C24 | C25 | C26 | H10 | 180.0° | 180.0° |
| C03 | C04 | N18 | C01 | 0.8° | 0.5° |
| C04 | C03 | C02 | C26 | 179.6° | 180.0° |
| C04 | C03 | C02 | N15 | 0.3° | 0.5° |
| N18 | C04 | C03 | C02 | 0.7° | 0.0° |
| C04 | N18 | C01 | N15 | 0.5° | 0.5° |
| C04 | N18 | C01 | N14 | 179.7° | 179.5° |
| C03 | C02 | C26 | C25 | 0.0° | 0.5° |
| C03 | C02 | C26 | N15 | 179.9° | 179.5° |
| C03 | C02 | N15 | C01 | 0.0° | 0.5° |
| C03 | C02 | C26 | H10 | 180.0° | 179.5° |
| C25 | C26 | C02 | H10 | 180.0° | 180.0° |
| C25 | C26 | C02 | N15 | 180.0° | 180.0° |
| C26 | C25 | C24 | H9 | 180.0° | 179.9° |
| N18 | C01 | N15 | C02 | 0.1° | 0.0° |
| N18 | C01 | N15 | N14 | 179.8° | 180.0° |
| N18 | C01 | N14 | C21 | 177.9° | 180.0° |
| N18 | C01 | N14 | H17 | 61.0° | 0.1° |
| C26 | C02 | N15 | C01 | 180.0° | 180.0° |
| C02 | C26 | C25 | H16 | 180.0° | 179.9° |
| C02 | N15 | C01 | N14 | 179.8° | 180.0° |
| N15 | C02 | C26 | H10 | 0.0° | 0.0° |
| N15 | C01 | N14 | C21 | 2.3° | 0.1° |
| N15 | C01 | N14 | H17 | 118.8° | 180.0° |
| C01 | N14 | C21 | H17 | 121.1° | 179.9° |
| C01 | N14 | C21 | C22 | 97.5° | 180.0° |
| C01 | N14 | C21 | H4 | 22.3° | 60.0° |
| C01 | N14 | C21 | H5 | 142.6° | 59.9° |
| N14 | C21 | C22 | H4 | 119.9° | 120.0° |
| N14 | C21 | C22 | H5 | 119.9° | 120.1° |
| N14 | C21 | H4 | H5 | 120.4° | 120.0° |
| N14 | C21 | C22 | H6 | 180.0° | 180.0° |
| N14 | C21 | C22 | H7 | 60.0° | 60.0° |
| N14 | C21 | C22 | H8 | 60.0° | 60.0° |
| C22 | C21 | H4 | H5 | 120.4° | 119.9° |
| C21 | C22 | H6 | H7 | 120.0° | 120.0° |
| C21 | C22 | H6 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.0° |
| C22 | C21 | N14 | H17 | 141.4° | 0.1° |
| H4 | C21 | C22 | H6 | 60.1° | 59.9° |
| H4 | C21 | C22 | H7 | 179.9° | 60.0° |
| H4 | C21 | C22 | H8 | 59.9° | 180.0° |
| H4 | C21 | N14 | H17 | 98.8° | 120.1° |
| H5 | C21 | C22 | H6 | 60.1° | 60.0° |
| H5 | C21 | C22 | H7 | 59.8° | 179.9° |
| H5 | C21 | C22 | H8 | 179.8° | 60.1° |
| H5 | C21 | N14 | H17 | 21.5° | 120.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C24 | C25 | H16 | 0.0° | 0.1° |
| H10 | C26 | C25 | H16 | 0.0° | 0.1° |
| H11 | C06 | C07 | H12 | 0.9° | 0.2° |
| H13 | C09 | H14 | H15 | 120.0° | 119.9° |
