JUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C03 | doub | 1.21Å | 1.17Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | N05 | sing | 1.35Å | 1.45Å | |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C06 | N05 | sing | 1.47Å | 1.48Å | |
| C06 | C07 | sing | 1.51Å | 1.56Å | |
| C23 | N24 | sing | 1.39Å | 1.45Å | |
| C23 | N22 | doub | 1.32Å | 1.31Å | Aromatic |
| N05 | C13 | sing | 1.47Å | 1.43Å | |
| C20 | C19 | sing | 1.48Å | 1.52Å | |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C11 | doub | 1.35Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.45Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C19 | C08 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.37Å | 1.35Å | Aromatic |
| C08 | C09 | sing | 1.42Å | 1.36Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| C09 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.77Å | |
| C14 | CL2 | sing | 1.74Å | 1.77Å | |
| N22 | C21 | sing | 1.32Å | 1.31Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C03 | C02 | 120.3° | 120.0° |
| O04 | C03 | N05 | 118.1° | 120.0° |
| C26 | C25 | C23 | 119.2° | 119.2° |
| C25 | C26 | C20 | 117.6° | 118.4° |
| C25 | C26 | H4 | 121.2° | 120.8° |
| C26 | C25 | H16 | 120.4° | 120.4° |
| C25 | C23 | N24 | 121.0° | 119.6° |
| C25 | C23 | N22 | 120.9° | 120.9° |
| C23 | C25 | H16 | 120.4° | 120.3° |
| C26 | C20 | C19 | 122.9° | 120.4° |
| C26 | C20 | C21 | 119.7° | 119.1° |
| C20 | C26 | H4 | 121.2° | 120.8° |
| C02 | C03 | N05 | 121.7° | 120.0° |
| C03 | C02 | O01 | 111.5° | 109.5° |
| C03 | C02 | H6 | 109.0° | 109.5° |
| C03 | C02 | H7 | 109.0° | 109.5° |
| C03 | N05 | C06 | 121.2° | 120.9° |
| C03 | N05 | C13 | 123.2° | 120.9° |
| C02 | O01 | H5 | 109.5° | 114.0° |
| O01 | C02 | H6 | 109.0° | 109.5° |
| O01 | C02 | H7 | 109.0° | 109.5° |
| N05 | C06 | C07 | 113.9° | 107.4° |
| C06 | N05 | C13 | 115.6° | 118.2° |
| N05 | C06 | H8 | 108.4° | 109.9° |
| N05 | C06 | H9 | 108.4° | 109.9° |
| C06 | C07 | C11 | 119.4° | 124.1° |
| C06 | C07 | C08 | 133.9° | 128.6° |
| C07 | C06 | H8 | 108.4° | 109.9° |
| C07 | C06 | H9 | 108.3° | 109.8° |
| N24 | C23 | N22 | 118.1° | 119.6° |
| C23 | N24 | H14 | 109.5° | 120.0° |
| C23 | N24 | H15 | 109.5° | 120.0° |
| C23 | N22 | C21 | 121.3° | 121.8° |
| N05 | C13 | C12 | 110.2° | 109.2° |
| N05 | C13 | H1 | 109.3° | 109.5° |
| N05 | C13 | H2 | 109.3° | 109.5° |
| C19 | C20 | C21 | 117.4° | 120.5° |
| C20 | C19 | C08 | 124.0° | 121.7° |
| C20 | C19 | C18 | 115.1° | 121.7° |
| C20 | C21 | N22 | 121.2° | 120.7° |
| C20 | C21 | H3 | 119.4° | 119.7° |
| C11 | C07 | C08 | 106.7° | 107.2° |
| C07 | C11 | C12 | 122.1° | 124.1° |
| C07 | C11 | N10 | 109.2° | 109.6° |
| C07 | C08 | C19 | 134.0° | 132.7° |
| C07 | C08 | C09 | 106.6° | 106.0° |
| C11 | C12 | C13 | 110.5° | 108.9° |
| C12 | C11 | N10 | 128.7° | 126.3° |
| C11 | C12 | H11 | 109.2° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C12 | C13 | H1 | 109.3° | 109.6° |
| C12 | C13 | H2 | 109.3° | 109.5° |
| C13 | C12 | H11 | 109.2° | 109.6° |
| C13 | C12 | H12 | 109.2° | 109.6° |
| C08 | C19 | C18 | 120.9° | 116.6° |
| C19 | C08 | C09 | 119.4° | 121.2° |
| C19 | C18 | C16 | 118.9° | 121.8° |
| C19 | C18 | H13 | 120.5° | 119.1° |
| C11 | N10 | C09 | 109.7° | 109.8° |
| C11 | N10 | H10 | 125.2° | 125.1° |
| C08 | C09 | N10 | 107.8° | 107.3° |
| C08 | C09 | C14 | 119.4° | 120.7° |
| C18 | C16 | C14 | 120.9° | 122.3° |
| C18 | C16 | CL1 | 120.4° | 118.8° |
| C16 | C18 | H13 | 120.5° | 119.2° |
| N10 | C09 | C14 | 132.8° | 132.0° |
| C09 | N10 | H10 | 125.1° | 125.1° |
| C09 | C14 | C16 | 120.4° | 117.4° |
| C09 | C14 | CL2 | 124.7° | 121.3° |
| C14 | C16 | CL1 | 118.6° | 118.9° |
| C16 | C14 | CL2 | 114.9° | 121.3° |
| N22 | C21 | H3 | 119.4° | 119.6° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.4° |
| H8 | C06 | H9 | 109.5° | 109.9° |
| H11 | C12 | H12 | 109.5° | 109.7° |
| H14 | N24 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C03 | C02 | N05 | 179.8° | 180.0° |
| O04 | C03 | C02 | O01 | 42.0° | 0.0° |
| O04 | C03 | N05 | C06 | 0.1° | 0.0° |
| O04 | C03 | N05 | C13 | 179.0° | 180.0° |
| O04 | C03 | C02 | H6 | 162.3° | 120.0° |
| O04 | C03 | C02 | H7 | 78.3° | 120.0° |
| C26 | C25 | C23 | H16 | 180.0° | 180.0° |
| C25 | C26 | C20 | H4 | 180.0° | 180.0° |
| C26 | C25 | C23 | N24 | 179.7° | 180.0° |
| C26 | C25 | C23 | N22 | 0.0° | 0.2° |
| C25 | C26 | C20 | C19 | 179.3° | 180.0° |
| C25 | C26 | C20 | C21 | 1.2° | 0.2° |
| C23 | C25 | C26 | C20 | 0.5° | 0.1° |
| C25 | C23 | N24 | N22 | 179.7° | 179.8° |
| C25 | C23 | N22 | C21 | 0.4° | 0.3° |
| C23 | C25 | C26 | H4 | 179.5° | 180.0° |
| C25 | C23 | N24 | H14 | 179.7° | 179.7° |
| C25 | C23 | N24 | H15 | 59.7° | 0.2° |
| C26 | C20 | C19 | C21 | 178.1° | 179.7° |
| C26 | C20 | C19 | C08 | 48.7° | 123.9° |
| C26 | C20 | C19 | C18 | 132.1° | 56.2° |
| C26 | C20 | C21 | N22 | 1.6° | 0.2° |
| C26 | C20 | C21 | H3 | 178.4° | 179.7° |
| C20 | C26 | C25 | H16 | 179.5° | 180.0° |
| C03 | C02 | O01 | H6 | 120.3° | 120.0° |
| C03 | C02 | O01 | H7 | 120.3° | 120.0° |
| C02 | C03 | N05 | C06 | 179.9° | 180.0° |
| C02 | C03 | N05 | C13 | 0.8° | 0.0° |
| C03 | C02 | O01 | H5 | 16.7° | 180.0° |
| C03 | C02 | H6 | H7 | 119.1° | 120.0° |
| N05 | C03 | C02 | O01 | 138.1° | 180.0° |
| C03 | N05 | C06 | C13 | 179.2° | 180.0° |
| C03 | N05 | C06 | C07 | 152.4° | 136.0° |
| C03 | N05 | C13 | C12 | 121.4° | 115.6° |
| C03 | N05 | C13 | H1 | 1.2° | 124.4° |
| C03 | N05 | C13 | H2 | 118.5° | 4.3° |
| N05 | C03 | C02 | H6 | 17.9° | 60.0° |
| N05 | C03 | C02 | H7 | 101.6° | 60.0° |
| C03 | N05 | C06 | H8 | 86.9° | 16.5° |
| C03 | N05 | C06 | H9 | 31.8° | 104.5° |
| O01 | C02 | H6 | H7 | 119.1° | 120.0° |
| N05 | C06 | C07 | H8 | 120.7° | 119.5° |
| N05 | C06 | C07 | H9 | 120.7° | 119.5° |
| N05 | C06 | C07 | C11 | 2.9° | 11.1° |
| N05 | C06 | C07 | C08 | 176.8° | 168.8° |
| C06 | N05 | C13 | C12 | 57.8° | 64.4° |
| C06 | N05 | C13 | H1 | 177.9° | 55.6° |
| C06 | N05 | C13 | H2 | 62.3° | 175.7° |
| N05 | C06 | H8 | H9 | 118.0° | 121.0° |
| C07 | C06 | N05 | C13 | 26.7° | 44.0° |
| C06 | C07 | C11 | C08 | 179.8° | 179.9° |
| C06 | C07 | C11 | C12 | 0.5° | 0.5° |
| C06 | C07 | C08 | C19 | 0.6° | 0.1° |
| C06 | C07 | C11 | N10 | 179.2° | 179.8° |
| C06 | C07 | C08 | C09 | 179.5° | 179.9° |
| C07 | C06 | H8 | H9 | 118.0° | 121.0° |
| N24 | C23 | N22 | C21 | 180.0° | 180.0° |
| C23 | N24 | H14 | H15 | 120.0° | 180.0° |
| N24 | C23 | C25 | H16 | 0.3° | 0.0° |
| C23 | N22 | C21 | C20 | 1.1° | 0.1° |
| C23 | N22 | C21 | H3 | 178.8° | 180.0° |
| N22 | C23 | N24 | H14 | 0.0° | 0.1° |
| N22 | C23 | N24 | H15 | 120.0° | 180.0° |
| N22 | C23 | C25 | H16 | 179.9° | 179.8° |
| N05 | C13 | C12 | C11 | 57.6° | 45.7° |
| N05 | C13 | C12 | H1 | 120.1° | 120.0° |
| N05 | C13 | C12 | H2 | 120.1° | 119.9° |
| N05 | C13 | H1 | H2 | 119.7° | 120.2° |
| C13 | N05 | C06 | H8 | 93.9° | 163.5° |
| C13 | N05 | C06 | H9 | 147.4° | 75.4° |
| N05 | C13 | C12 | H11 | 177.8° | 165.5° |
| N05 | C13 | C12 | H12 | 62.5° | 74.1° |
| C20 | C19 | C08 | C07 | 0.5° | 0.0° |
| C20 | C19 | C08 | C18 | 179.2° | 180.0° |
| C20 | C19 | C08 | C09 | 179.7° | 179.9° |
| C20 | C19 | C18 | C16 | 179.7° | 180.0° |
| C19 | C20 | C21 | N22 | 179.7° | 179.9° |
| C19 | C20 | C21 | H3 | 0.2° | 0.0° |
| C19 | C20 | C26 | H4 | 0.7° | 0.1° |
| C20 | C19 | C18 | H13 | 0.3° | 0.0° |
| C21 | C20 | C19 | C08 | 133.2° | 56.4° |
| C21 | C20 | C19 | C18 | 46.0° | 123.6° |
| C20 | C21 | N22 | H3 | 180.0° | 179.9° |
| C21 | C20 | C26 | H4 | 178.8° | 179.8° |
| C07 | C11 | C12 | N10 | 178.4° | 179.7° |
| C07 | C11 | C12 | C13 | 29.5° | 18.2° |
| C11 | C07 | C08 | C19 | 179.6° | 179.8° |
| C11 | C07 | C08 | C09 | 0.2° | 0.2° |
| C07 | C11 | N10 | C09 | 0.8° | 0.3° |
| C11 | C07 | C06 | H8 | 123.6° | 130.6° |
| C11 | C07 | C06 | H9 | 117.7° | 108.4° |
| C07 | C11 | N10 | H10 | 179.1° | 179.7° |
| C07 | C11 | C12 | H11 | 149.7° | 138.1° |
| C07 | C11 | C12 | H12 | 90.6° | 101.6° |
| C08 | C07 | C11 | C12 | 179.3° | 179.4° |
| C07 | C08 | C19 | C09 | 179.8° | 179.9° |
| C07 | C08 | C19 | C18 | 179.7° | 180.0° |
| C08 | C07 | C11 | N10 | 0.6° | 0.3° |
| C07 | C08 | C09 | N10 | 0.3° | 0.1° |
| C07 | C08 | C09 | C14 | 180.0° | 180.0° |
| C08 | C07 | C06 | H8 | 56.1° | 49.3° |
| C08 | C07 | C06 | H9 | 62.5° | 71.7° |
| C11 | C12 | C13 | H11 | 120.1° | 119.8° |
| C11 | C12 | C13 | H12 | 120.1° | 119.8° |
| C12 | C11 | N10 | C09 | 179.4° | 179.5° |
| C11 | C12 | C13 | H1 | 177.8° | 74.2° |
| C11 | C12 | C13 | H2 | 62.5° | 165.7° |
| C12 | C11 | N10 | H10 | 0.5° | 0.5° |
| C11 | C12 | H11 | H12 | 119.5° | 120.2° |
| C13 | C12 | C11 | N10 | 148.9° | 162.1° |
| C12 | C13 | H1 | H2 | 119.6° | 120.1° |
| C13 | C12 | H11 | H12 | 119.6° | 120.4° |
| C08 | C19 | C18 | C16 | 0.4° | 0.0° |
| C19 | C08 | C09 | N10 | 179.8° | 180.0° |
| C19 | C08 | C09 | C14 | 0.1° | 0.1° |
| C08 | C19 | C18 | H13 | 179.6° | 180.0° |
| C18 | C19 | C08 | C09 | 0.5° | 0.0° |
| C19 | C18 | C16 | H13 | 180.0° | 179.9° |
| C19 | C18 | C16 | C14 | 0.0° | 0.1° |
| C19 | C18 | C16 | CL1 | 179.1° | 179.9° |
| C11 | N10 | C09 | C08 | 0.7° | 0.1° |
| C11 | N10 | C09 | H10 | 180.0° | 180.0° |
| C11 | N10 | C09 | C14 | 179.6° | 179.8° |
| N10 | C11 | C12 | H11 | 28.7° | 42.2° |
| N10 | C11 | C12 | H12 | 90.9° | 78.1° |
| C08 | C09 | N10 | C14 | 179.7° | 179.9° |
| C08 | C09 | C14 | C16 | 0.4° | 0.1° |
| C08 | C09 | C14 | CL2 | 179.0° | 180.0° |
| C08 | C09 | N10 | H10 | 179.3° | 179.9° |
| C18 | C16 | C14 | C09 | 0.5° | 0.0° |
| C18 | C16 | C14 | CL1 | 179.0° | 180.0° |
| C18 | C16 | C14 | CL2 | 179.0° | 180.0° |
| N10 | C09 | C14 | C16 | 179.3° | 179.9° |
| N10 | C09 | C14 | CL2 | 1.3° | 0.1° |
| C09 | C14 | C16 | CL2 | 179.5° | 180.0° |
| C09 | C14 | C16 | CL1 | 179.5° | 180.0° |
| C14 | C09 | N10 | H10 | 0.4° | 0.2° |
| C14 | C16 | C18 | H13 | 180.0° | 180.0° |
| CL1 | C16 | C14 | CL2 | 0.0° | 0.0° |
| CL1 | C16 | C18 | H13 | 0.9° | 0.0° |
| H1 | C13 | C12 | H11 | 62.1° | 45.5° |
| H1 | C13 | C12 | H12 | 57.6° | 166.0° |
| H2 | C13 | C12 | H11 | 57.7° | 74.6° |
| H2 | C13 | C12 | H12 | 177.4° | 45.8° |
| H4 | C26 | C25 | H16 | 0.5° | 0.0° |
| H5 | O01 | C02 | H6 | 137.0° | 59.9° |
| H5 | O01 | C02 | H7 | 103.6° | 60.0° |
