5RJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.21Å | 1.19Å | |
| O15 | C14 | doub | 1.21Å | 1.20Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C21 | C16 | sing | 1.51Å | 1.54Å | |
| C13 | C06 | sing | 1.51Å | 1.54Å | |
| C14 | C16 | sing | 1.51Å | 1.53Å | |
| C14 | C01 | sing | 1.47Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.33Å | |
| C06 | C01 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.19Å | |
| C01 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | O22 | sing | 1.43Å | 1.40Å | |
| C30 | C25 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C10 | C05 | sing | 1.47Å | 1.41Å | |
| C10 | N09 | sing | 1.35Å | 1.33Å | |
| C05 | C04 | doub | 1.42Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | N09 | sing | 1.46Å | 1.46Å | |
| C12 | C24 | sing | 1.51Å | 1.53Å | |
| N09 | N08 | sing | 1.28Å | 1.37Å | |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | N07 | sing | 1.36Å | 1.32Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N08 | N07 | doub | 1.28Å | 1.36Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| O22 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | C20 | 118.6° | 120.9° |
| O23 | C21 | C16 | 121.4° | 120.8° |
| O15 | C14 | C16 | 119.0° | 120.0° |
| O15 | C14 | C01 | 117.9° | 120.0° |
| C20 | C21 | C16 | 120.0° | 118.3° |
| C21 | C20 | C19 | 109.9° | 108.6° |
| C21 | C20 | H5 | 109.3° | 109.6° |
| C21 | C20 | H6 | 109.3° | 109.8° |
| C21 | C16 | C14 | 116.5° | 109.6° |
| C21 | C16 | C17 | 119.9° | 108.5° |
| C21 | C16 | H13 | 94.8° | 109.6° |
| C13 | C06 | C01 | 115.5° | 120.5° |
| C13 | C06 | C05 | 124.8° | 120.4° |
| C06 | C13 | H1 | 109.5° | 109.4° |
| C06 | C13 | H2 | 109.5° | 109.5° |
| C06 | C13 | H3 | 109.5° | 109.5° |
| C16 | C14 | C01 | 123.0° | 120.0° |
| C14 | C16 | C17 | 121.3° | 109.6° |
| C14 | C16 | H13 | 94.8° | 109.8° |
| C14 | C01 | C06 | 121.3° | 119.9° |
| C14 | C01 | C02 | 117.4° | 119.9° |
| C20 | C19 | C18 | 109.3° | 109.4° |
| C19 | C20 | H5 | 109.4° | 109.7° |
| C19 | C20 | H6 | 109.4° | 109.6° |
| C20 | C19 | H16 | 109.5° | 109.5° |
| C20 | C19 | H17 | 109.5° | 109.5° |
| C16 | C17 | C18 | 118.9° | 109.4° |
| C16 | C17 | O22 | 120.3° | 109.5° |
| C16 | C17 | H4 | 96.9° | 109.5° |
| C17 | C16 | H13 | 95.5° | 109.6° |
| C01 | C06 | C05 | 119.7° | 119.1° |
| C06 | C01 | C02 | 121.2° | 120.2° |
| C06 | C05 | C10 | 125.3° | 122.6° |
| C06 | C05 | C04 | 117.7° | 120.2° |
| O11 | C10 | C05 | 123.5° | 121.6° |
| O11 | C10 | N09 | 115.9° | 121.6° |
| C01 | C02 | C03 | 119.4° | 120.9° |
| C01 | C02 | H9 | 120.3° | 119.6° |
| C18 | C17 | O22 | 116.9° | 109.5° |
| C17 | C18 | C19 | 109.5° | 109.8° |
| C18 | C17 | H4 | 96.0° | 109.4° |
| C17 | C18 | H14 | 109.4° | 109.4° |
| C17 | C18 | H15 | 109.4° | 109.4° |
| O22 | C17 | H4 | 96.6° | 109.5° |
| C17 | O22 | H23 | 109.5° | 114.0° |
| C30 | C25 | C24 | 119.6° | 120.0° |
| C30 | C25 | C26 | 120.4° | 120.0° |
| C25 | C30 | H20 | 109.5° | 109.5° |
| C25 | C30 | H21 | 109.5° | 109.4° |
| C25 | C30 | H22 | 109.5° | 109.4° |
| C19 | C18 | H14 | 109.5° | 109.5° |
| C19 | C18 | H15 | 109.5° | 109.3° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C05 | C10 | N09 | 120.5° | 116.8° |
| C10 | C05 | C04 | 117.0° | 117.2° |
| C10 | N09 | C12 | 120.6° | 119.3° |
| C10 | N09 | N08 | 120.7° | 121.4° |
| C05 | C04 | C03 | 121.6° | 119.7° |
| C05 | C04 | N07 | 121.5° | 118.1° |
| C02 | C03 | C04 | 120.3° | 119.9° |
| C03 | C02 | H9 | 120.3° | 119.6° |
| C02 | C03 | H10 | 119.8° | 120.1° |
| N09 | C12 | C24 | 110.9° | 109.5° |
| C12 | N09 | N08 | 118.7° | 119.3° |
| N09 | C12 | H11 | 109.1° | 109.5° |
| N09 | C12 | H12 | 109.1° | 109.5° |
| C12 | C24 | C25 | 119.4° | 120.0° |
| C12 | C24 | C29 | 120.6° | 120.0° |
| C24 | C12 | H11 | 109.1° | 109.5° |
| C24 | C12 | H12 | 109.1° | 109.4° |
| N09 | N08 | N07 | 119.6° | 125.1° |
| C03 | C04 | N07 | 116.8° | 122.2° |
| C04 | C03 | H10 | 119.8° | 120.1° |
| C04 | N07 | N08 | 120.6° | 121.4° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C25 | C24 | C29 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H7 | 120.0° | 120.0° |
| C24 | C29 | C28 | 119.9° | 120.0° |
| C24 | C29 | H19 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | H7 | 120.1° | 120.0° |
| C26 | C27 | H18 | 120.0° | 120.0° |
| C29 | C28 | C27 | 120.0° | 120.0° |
| C29 | C28 | H8 | 120.0° | 120.0° |
| C28 | C29 | H19 | 120.0° | 120.0° |
| C27 | C28 | H8 | 120.0° | 120.0° |
| C28 | C27 | H18 | 120.0° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.6° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.4° | 109.5° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | C20 | C16 | 179.3° | 180.0° |
| O23 | C21 | C16 | C14 | 21.3° | 9.0° |
| O23 | C21 | C20 | C19 | 160.9° | 128.7° |
| O23 | C21 | C16 | C17 | 175.5° | 128.7° |
| O23 | C21 | C20 | H5 | 79.0° | 111.6° |
| O23 | C21 | C20 | H6 | 40.9° | 8.8° |
| O23 | C21 | C16 | H13 | 76.4° | 111.7° |
| O15 | C14 | C16 | C21 | 24.8° | 90.0° |
| O15 | C14 | C16 | C01 | 177.8° | 180.0° |
| O15 | C14 | C16 | C17 | 172.3° | 29.0° |
| O15 | C14 | C01 | C06 | 81.9° | 6.3° |
| O15 | C14 | C01 | C02 | 96.3° | 173.7° |
| O15 | C14 | C16 | H13 | 72.9° | 149.5° |
| C20 | C21 | C16 | C14 | 157.9° | 171.0° |
| C21 | C20 | C19 | H5 | 120.0° | 119.7° |
| C21 | C20 | C19 | H6 | 120.0° | 119.9° |
| C20 | C21 | C16 | C17 | 5.3° | 51.3° |
| C21 | C20 | C19 | C18 | 52.6° | 54.6° |
| C21 | C20 | H5 | H6 | 119.8° | 120.5° |
| C20 | C21 | C16 | H13 | 104.4° | 68.4° |
| C21 | C20 | C19 | H16 | 172.5° | 174.6° |
| C21 | C20 | C19 | H17 | 67.4° | 65.4° |
| C21 | C16 | C14 | C17 | 162.9° | 119.0° |
| C21 | C16 | C14 | H13 | 97.7° | 120.5° |
| C21 | C16 | C14 | C01 | 153.0° | 90.0° |
| C16 | C21 | C20 | C19 | 18.3° | 51.3° |
| C21 | C16 | C17 | H13 | 98.7° | 119.7° |
| C21 | C16 | C17 | C18 | 7.1° | 54.6° |
| C21 | C16 | C17 | O22 | 164.4° | 174.6° |
| C21 | C16 | C17 | H4 | 93.8° | 65.4° |
| C16 | C21 | C20 | H5 | 101.7° | 68.4° |
| C16 | C21 | C20 | H6 | 138.4° | 171.2° |
| C13 | C06 | C01 | C14 | 1.3° | 0.0° |
| C13 | C06 | C01 | C05 | 179.9° | 180.0° |
| C13 | C06 | C01 | C02 | 179.4° | 180.0° |
| C13 | C06 | C05 | C10 | 0.2° | 0.1° |
| C13 | C06 | C05 | C04 | 179.6° | 180.0° |
| C06 | C13 | H1 | H2 | 120.0° | 120.0° |
| C06 | C13 | H1 | H3 | 120.0° | 120.0° |
| C06 | C13 | H2 | H3 | 120.0° | 120.0° |
| C14 | C16 | C17 | H13 | 99.0° | 120.6° |
| C16 | C14 | C01 | C06 | 100.2° | 173.7° |
| C16 | C14 | C01 | C02 | 81.6° | 6.3° |
| C14 | C16 | C17 | C18 | 169.4° | 174.3° |
| C14 | C16 | C17 | O22 | 33.3° | 65.7° |
| C14 | C16 | C17 | H4 | 68.5° | 54.3° |
| C01 | C14 | C16 | C17 | 9.9° | 151.0° |
| C14 | C01 | C06 | C02 | 178.1° | 180.0° |
| C14 | C01 | C06 | C05 | 178.6° | 180.0° |
| C14 | C01 | C02 | C03 | 178.7° | 180.0° |
| C14 | C01 | C02 | H9 | 1.3° | 0.0° |
| C01 | C14 | C16 | H13 | 109.3° | 30.5° |
| C20 | C19 | C18 | C17 | 65.5° | 63.6° |
| C20 | C19 | C18 | H16 | 120.0° | 120.0° |
| C20 | C19 | C18 | H17 | 120.0° | 120.0° |
| C19 | C20 | H5 | H6 | 119.8° | 120.4° |
| C20 | C19 | C18 | H14 | 174.5° | 176.3° |
| C20 | C19 | C18 | H15 | 54.5° | 56.4° |
| C20 | C19 | H16 | H17 | 120.1° | 120.1° |
| C16 | C17 | C18 | O22 | 158.1° | 120.0° |
| C16 | C17 | C18 | H4 | 101.4° | 120.0° |
| C16 | C17 | O22 | H4 | 102.0° | 120.1° |
| C16 | C17 | C18 | C19 | 42.2° | 63.6° |
| C16 | C17 | C18 | H14 | 162.2° | 176.2° |
| C16 | C17 | C18 | H15 | 77.8° | 56.4° |
| C16 | C17 | O22 | H23 | 180.0° | 180.0° |
| C01 | C06 | C05 | C10 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C06 | C01 | C02 | C03 | 0.5° | 0.0° |
| C01 | C06 | C13 | H1 | 90.1° | 83.6° |
| C01 | C06 | C13 | H2 | 149.9° | 156.3° |
| C01 | C06 | C13 | H3 | 30.0° | 36.3° |
| C06 | C01 | C02 | H9 | 179.5° | 180.0° |
| C06 | C05 | C10 | O11 | 0.4° | 0.3° |
| C05 | C06 | C01 | C02 | 0.5° | 0.0° |
| C06 | C05 | C10 | C04 | 179.8° | 180.0° |
| C06 | C05 | C10 | N09 | 179.8° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | N07 | 179.9° | 180.0° |
| C05 | C06 | C13 | H1 | 90.1° | 96.4° |
| C05 | C06 | C13 | H2 | 29.9° | 23.6° |
| C05 | C06 | C13 | H3 | 149.9° | 143.7° |
| O11 | C10 | C05 | N09 | 179.4° | 179.7° |
| O11 | C10 | C05 | C04 | 179.8° | 179.7° |
| O11 | C10 | N09 | C12 | 0.6° | 0.3° |
| O11 | C10 | N09 | N08 | 179.7° | 179.7° |
| C01 | C02 | C03 | H9 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C02 | C03 | H10 | 179.6° | 179.9° |
| C18 | C17 | O22 | H4 | 100.2° | 120.0° |
| C17 | C18 | C19 | H14 | 120.0° | 120.2° |
| C17 | C18 | C19 | H15 | 120.0° | 120.0° |
| C18 | C17 | C16 | H13 | 91.6° | 65.1° |
| C17 | C18 | H14 | H15 | 119.9° | 119.8° |
| C17 | C18 | C19 | H16 | 174.5° | 176.5° |
| C17 | C18 | C19 | H17 | 54.5° | 56.4° |
| C18 | C17 | O22 | H23 | 22.3° | 60.0° |
| O22 | C17 | C18 | C19 | 159.7° | 176.4° |
| O22 | C17 | C16 | H13 | 65.7° | 54.9° |
| O22 | C17 | C18 | H14 | 39.7° | 56.3° |
| O22 | C17 | C18 | H15 | 80.3° | 63.6° |
| C30 | C25 | C24 | C12 | 0.2° | 0.3° |
| C30 | C25 | C24 | C26 | 179.9° | 180.0° |
| C30 | C25 | C24 | C29 | 179.9° | 179.9° |
| C30 | C25 | C26 | C27 | 179.9° | 180.0° |
| C30 | C25 | C26 | H7 | 0.1° | 0.3° |
| C25 | C30 | H20 | H21 | 120.0° | 120.0° |
| C25 | C30 | H20 | H22 | 120.0° | 120.0° |
| C25 | C30 | H21 | H22 | 120.0° | 120.0° |
| C19 | C18 | C17 | H4 | 59.2° | 56.4° |
| C18 | C19 | C20 | H5 | 67.5° | 65.1° |
| C18 | C19 | C20 | H6 | 172.6° | 174.5° |
| C19 | C18 | H14 | H15 | 120.0° | 119.8° |
| C18 | C19 | H16 | H17 | 120.1° | 120.0° |
| C05 | C10 | N09 | C12 | 179.9° | 180.0° |
| C05 | C10 | N09 | N08 | 0.3° | 0.0° |
| C10 | C05 | C04 | C03 | 179.9° | 180.0° |
| C10 | C05 | C04 | N07 | 0.2° | 0.0° |
| N09 | C10 | C05 | C04 | 0.3° | 0.0° |
| C10 | N09 | C12 | N08 | 179.7° | 180.0° |
| C10 | N09 | C12 | C24 | 92.8° | 90.0° |
| C10 | N09 | N08 | N07 | 0.1° | 0.0° |
| C10 | N09 | C12 | H11 | 147.0° | 30.0° |
| C10 | N09 | C12 | H12 | 27.4° | 150.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | N07 | 179.9° | 180.0° |
| C05 | C04 | N07 | N08 | 0.1° | 0.1° |
| C05 | C04 | C03 | H10 | 179.9° | 179.9° |
| C02 | C03 | C04 | H10 | 180.0° | 179.9° |
| C02 | C03 | C04 | N07 | 180.0° | 180.0° |
| N09 | C12 | C24 | H11 | 120.2° | 120.0° |
| N09 | C12 | C24 | H12 | 120.2° | 120.0° |
| N09 | C12 | C24 | C25 | 120.7° | 80.3° |
| N09 | C12 | C24 | C29 | 59.1° | 100.0° |
| C12 | N09 | N08 | N07 | 179.8° | 180.0° |
| N09 | C12 | H11 | H12 | 119.3° | 120.0° |
| C24 | C12 | N09 | N08 | 87.5° | 90.0° |
| C12 | C24 | C25 | C29 | 179.8° | 179.8° |
| C12 | C24 | C25 | C26 | 179.7° | 179.7° |
| C12 | C24 | C29 | C28 | 179.7° | 180.0° |
| C24 | C12 | H11 | H12 | 119.3° | 119.9° |
| C12 | C24 | C29 | H19 | 0.2° | 0.1° |
| N09 | N08 | N07 | C04 | 0.0° | 0.1° |
| N08 | N09 | C12 | H11 | 32.7° | 150.0° |
| N08 | N09 | C12 | H12 | 152.3° | 30.0° |
| C03 | C04 | N07 | N08 | 179.9° | 180.0° |
| C04 | C03 | C02 | H9 | 179.6° | 180.0° |
| N07 | C04 | C03 | H10 | 0.0° | 0.1° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C25 | C24 | C29 | C28 | 0.1° | 0.2° |
| C24 | C25 | C26 | H7 | 179.8° | 179.7° |
| C25 | C24 | C12 | H11 | 119.1° | 159.7° |
| C25 | C24 | C12 | H12 | 0.5° | 39.8° |
| C25 | C24 | C29 | H19 | 180.0° | 179.7° |
| C24 | C25 | C30 | H20 | 90.0° | 90.0° |
| C24 | C25 | C30 | H21 | 150.0° | 150.0° |
| C24 | C25 | C30 | H22 | 30.1° | 30.0° |
| C26 | C25 | C24 | C29 | 0.2° | 0.0° |
| C25 | C26 | C27 | H7 | 180.0° | 179.7° |
| C25 | C26 | C27 | C28 | 0.1° | 0.4° |
| C25 | C26 | C27 | H18 | 179.9° | 179.7° |
| C26 | C25 | C30 | H20 | 89.9° | 90.0° |
| C26 | C25 | C30 | H21 | 30.1° | 30.0° |
| C26 | C25 | C30 | H22 | 150.1° | 150.0° |
| C24 | C29 | C28 | H19 | 180.0° | 180.0° |
| C24 | C29 | C28 | C27 | 0.0° | 0.6° |
| C24 | C29 | C28 | H8 | 180.0° | 179.9° |
| C29 | C24 | C12 | H11 | 61.1° | 20.1° |
| C29 | C24 | C12 | H12 | 179.3° | 140.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.7° |
| C26 | C27 | C28 | H18 | 180.0° | 179.9° |
| C26 | C27 | C28 | H8 | 180.0° | 180.0° |
| C29 | C28 | C27 | H8 | 180.0° | 179.4° |
| C29 | C28 | C27 | H18 | 180.0° | 179.4° |
| C28 | C27 | C26 | H7 | 179.9° | 180.0° |
| C27 | C28 | C29 | H19 | 179.9° | 179.4° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C17 | C16 | H13 | 167.5° | 175.0° |
| H4 | C17 | C18 | H14 | 60.8° | 63.7° |
| H4 | C17 | C18 | H15 | 179.2° | 176.4° |
| H4 | C17 | O22 | H23 | 78.0° | 60.0° |
| H5 | C20 | C19 | H16 | 52.5° | 54.9° |
| H5 | C20 | C19 | H17 | 172.6° | 174.9° |
| H6 | C20 | C19 | H16 | 67.4° | 65.5° |
| H6 | C20 | C19 | H17 | 52.6° | 54.6° |
| H7 | C26 | C27 | H18 | 0.1° | 0.1° |
| H8 | C28 | C27 | H18 | 0.0° | 0.1° |
| H8 | C28 | C29 | H19 | 0.1° | 0.0° |
| H9 | C02 | C03 | H10 | 0.4° | 0.1° |
| H14 | C18 | C19 | H16 | 54.5° | 56.3° |
| H14 | C18 | C19 | H17 | 65.5° | 63.7° |
| H15 | C18 | C19 | H16 | 65.5° | 63.5° |
| H15 | C18 | C19 | H17 | 174.5° | 176.5° |
| H20 | C30 | H21 | H22 | 120.0° | 120.0° |
