OUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N23 | doub | 1.29Å | 1.36Å | Aromatic |
| C22 | S21 | sing | 1.71Å | 1.73Å | Aromatic |
| N23 | C24 | sing | 1.32Å | 1.38Å | Aromatic |
| S21 | C25 | sing | 1.76Å | 1.73Å | Aromatic |
| C24 | C25 | doub | 1.34Å | 1.40Å | Aromatic |
| C24 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | O19 | sing | 1.43Å | 1.43Å | |
| O19 | C14 | sing | 1.36Å | 1.38Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C08 | sing | 1.48Å | 1.49Å | |
| C17 | N18 | sing | 1.47Å | 1.47Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| N01 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
| C04 | C4A | sing | 1.51Å | 1.51Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | 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 | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C4A | H14 | sing | 1.09Å | 1.10Å | |
| C4A | H15 | sing | 1.09Å | 1.10Å | |
| C4A | H16 | sing | 1.09Å | 1.10Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| N02 | H18 | sing | 0.97Å | 1.00Å | |
| N18 | H19 | sing | 1.01Å | 1.00Å | |
| N18 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C22 | S21 | 105.8° | 110.2° |
| C22 | N23 | C24 | 117.3° | 117.1° |
| N23 | C22 | H7 | 127.1° | 124.9° |
| C22 | S21 | C25 | 96.6° | 90.3° |
| S21 | C22 | H7 | 127.1° | 124.9° |
| N23 | C24 | C25 | 114.3° | 114.5° |
| N23 | C24 | C20 | 123.4° | 122.8° |
| S21 | C25 | C24 | 106.0° | 107.9° |
| S21 | C25 | H8 | 127.0° | 126.0° |
| C25 | C24 | C20 | 122.3° | 122.8° |
| C24 | C25 | H8 | 127.0° | 126.1° |
| C24 | C20 | O19 | 108.8° | 109.5° |
| C24 | C20 | H5 | 109.7° | 109.5° |
| C24 | C20 | H6 | 109.6° | 109.5° |
| C20 | O19 | C14 | 121.9° | 117.0° |
| O19 | C20 | H5 | 109.6° | 109.4° |
| O19 | C20 | H6 | 109.6° | 109.4° |
| O19 | C14 | C13 | 120.5° | 120.0° |
| O19 | C14 | C15 | 120.7° | 119.9° |
| C14 | C13 | C12 | 120.6° | 120.1° |
| C13 | C14 | C15 | 118.9° | 120.1° |
| C14 | C13 | H13 | 119.7° | 119.9° |
| C13 | C12 | C11 | 121.1° | 119.9° |
| C13 | C12 | H1 | 119.5° | 120.1° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C15 | C17 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C12 | C11 | C16 | 117.7° | 119.9° |
| C12 | C11 | C08 | 120.2° | 120.0° |
| C11 | C12 | H1 | 119.4° | 120.0° |
| C17 | C15 | C16 | 120.2° | 119.9° |
| C15 | C17 | N18 | 110.8° | 109.4° |
| C15 | C17 | H3 | 109.1° | 109.4° |
| C15 | C17 | H4 | 109.1° | 109.4° |
| C15 | C16 | C11 | 121.5° | 119.9° |
| C15 | C16 | H2 | 119.3° | 120.1° |
| C16 | C11 | C08 | 121.2° | 120.1° |
| C11 | C16 | H2 | 119.3° | 120.1° |
| C11 | C08 | C09 | 122.7° | 119.7° |
| C11 | C08 | C07 | 117.9° | 119.7° |
| N18 | C17 | H3 | 109.2° | 109.5° |
| N18 | C17 | H4 | 109.1° | 109.5° |
| C17 | N18 | H19 | 109.5° | 111.0° |
| C17 | N18 | H20 | 109.5° | 110.9° |
| C08 | C09 | C10 | 119.7° | 119.5° |
| C09 | C08 | C07 | 119.1° | 120.6° |
| C08 | C09 | H12 | 120.2° | 120.2° |
| C09 | C10 | N01 | 121.5° | 120.8° |
| C09 | C10 | C05 | 120.2° | 119.3° |
| C10 | C09 | H12 | 120.2° | 120.3° |
| C08 | C07 | C06 | 121.3° | 120.7° |
| C08 | C07 | H11 | 119.3° | 119.6° |
| C10 | N01 | C02 | 122.8° | 121.2° |
| N01 | C10 | C05 | 118.3° | 119.9° |
| N01 | C02 | N02 | 119.6° | 119.2° |
| N01 | C02 | C03 | 120.0° | 121.5° |
| C10 | C05 | C06 | 120.2° | 119.9° |
| C10 | C05 | C04 | 120.7° | 119.1° |
| N02 | C02 | C03 | 120.4° | 119.3° |
| C02 | N02 | H17 | 109.5° | 120.0° |
| C02 | N02 | H18 | 109.4° | 120.0° |
| C02 | C03 | C04 | 118.6° | 119.9° |
| C02 | C03 | H9 | 120.7° | 120.1° |
| C07 | C06 | C05 | 119.5° | 120.0° |
| C07 | C06 | H10 | 120.2° | 120.0° |
| C06 | C07 | H11 | 119.4° | 119.7° |
| C06 | C05 | C04 | 119.2° | 121.1° |
| C05 | C06 | H10 | 120.3° | 120.0° |
| C05 | C04 | C03 | 119.7° | 118.4° |
| C05 | C04 | C4A | 118.7° | 120.8° |
| C03 | C04 | C4A | 121.7° | 120.8° |
| C04 | C03 | H9 | 120.7° | 120.1° |
| C04 | C4A | H14 | 109.5° | 109.4° |
| C04 | C4A | H15 | 109.5° | 109.5° |
| C04 | C4A | H16 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H14 | C4A | H15 | 109.4° | 109.5° |
| H14 | C4A | H16 | 109.4° | 109.4° |
| H15 | C4A | H16 | 109.5° | 109.5° |
| H17 | N02 | H18 | 109.4° | 120.0° |
| H19 | N18 | H20 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C22 | S21 | H7 | 180.0° | 179.7° |
| N23 | C22 | S21 | C25 | 0.0° | 0.0° |
| C22 | N23 | C24 | C25 | 0.3° | 0.0° |
| C22 | N23 | C24 | C20 | 179.8° | 180.0° |
| S21 | C22 | N23 | C24 | 0.2° | 0.0° |
| C22 | S21 | C25 | C24 | 0.1° | 0.0° |
| C22 | S21 | C25 | H8 | 179.9° | 180.0° |
| N23 | C24 | C25 | S21 | 0.2° | 0.0° |
| N23 | C24 | C25 | C20 | 179.5° | 180.0° |
| N23 | C24 | C20 | O19 | 160.5° | 180.0° |
| N23 | C24 | C20 | H5 | 79.5° | 60.0° |
| N23 | C24 | C20 | H6 | 40.6° | 60.0° |
| C24 | N23 | C22 | H7 | 179.9° | 179.7° |
| N23 | C24 | C25 | H8 | 179.8° | 180.0° |
| S21 | C25 | C24 | H8 | 180.0° | 180.0° |
| S21 | C25 | C24 | C20 | 179.7° | 180.0° |
| C25 | S21 | C22 | H7 | 180.0° | 179.7° |
| C25 | C24 | C20 | O19 | 19.0° | 0.0° |
| C25 | C24 | C20 | H5 | 101.0° | 120.0° |
| C25 | C24 | C20 | H6 | 138.9° | 120.0° |
| C24 | C20 | O19 | H5 | 119.9° | 120.0° |
| C24 | C20 | O19 | H6 | 119.9° | 120.0° |
| C24 | C20 | O19 | C14 | 177.4° | 180.0° |
| C24 | C20 | H5 | H6 | 120.3° | 120.1° |
| C20 | C24 | C25 | H8 | 0.3° | 0.0° |
| C20 | O19 | C14 | C13 | 10.6° | 0.7° |
| C20 | O19 | C14 | C15 | 169.9° | 180.0° |
| O19 | C20 | H5 | H6 | 120.3° | 119.9° |
| O19 | C14 | C13 | C15 | 179.5° | 179.3° |
| O19 | C14 | C13 | C12 | 179.6° | 179.8° |
| O19 | C14 | C15 | C17 | 0.2° | 0.0° |
| O19 | C14 | C15 | C16 | 179.9° | 180.0° |
| C14 | O19 | C20 | H5 | 57.5° | 60.0° |
| C14 | O19 | C20 | H6 | 62.7° | 60.0° |
| O19 | C14 | C13 | H13 | 0.4° | 0.2° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 4.2° | 0.0° |
| C13 | C14 | C15 | C17 | 179.3° | 179.3° |
| C13 | C14 | C15 | C16 | 0.6° | 0.8° |
| C14 | C13 | C12 | H1 | 175.8° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C13 | C12 | C11 | H1 | 180.0° | 179.8° |
| C13 | C12 | C11 | C16 | 7.6° | 0.2° |
| C13 | C12 | C11 | C08 | 176.3° | 179.8° |
| C14 | C15 | C17 | C16 | 179.8° | 179.9° |
| C14 | C15 | C16 | C11 | 3.1° | 0.5° |
| C14 | C15 | C17 | N18 | 89.1° | 80.0° |
| C14 | C15 | C16 | H2 | 176.9° | 180.0° |
| C14 | C15 | C17 | H3 | 31.2° | 160.0° |
| C14 | C15 | C17 | H4 | 150.7° | 40.0° |
| C15 | C14 | C13 | H13 | 179.9° | 179.5° |
| C12 | C11 | C16 | C15 | 7.1° | 0.1° |
| C12 | C11 | C16 | C08 | 168.6° | 179.9° |
| C12 | C11 | C08 | C09 | 3.2° | 0.1° |
| C12 | C11 | C08 | C07 | 169.9° | 180.0° |
| C12 | C11 | C16 | H2 | 172.9° | 179.5° |
| C11 | C12 | C13 | H13 | 175.9° | 180.0° |
| C17 | C15 | C16 | C11 | 177.1° | 179.5° |
| C15 | C17 | N18 | H3 | 120.2° | 119.9° |
| C15 | C17 | N18 | H4 | 120.2° | 119.9° |
| C17 | C15 | C16 | H2 | 2.9° | 0.1° |
| C15 | C17 | H3 | H4 | 119.4° | 120.0° |
| C15 | C17 | N18 | H19 | 180.0° | 56.1° |
| C15 | C17 | N18 | H20 | 60.0° | 180.0° |
| C15 | C16 | C11 | H2 | 180.0° | 179.4° |
| C15 | C16 | C11 | C08 | 175.7° | 180.0° |
| C16 | C15 | C17 | N18 | 90.7° | 100.0° |
| C16 | C15 | C17 | H3 | 149.0° | 20.0° |
| C16 | C15 | C17 | H4 | 29.5° | 140.0° |
| C16 | C11 | C08 | C09 | 171.5° | 180.0° |
| C16 | C11 | C08 | C07 | 1.6° | 0.0° |
| C16 | C11 | C12 | H1 | 172.4° | 179.9° |
| C11 | C08 | C09 | C07 | 173.0° | 180.0° |
| C11 | C08 | C09 | C10 | 175.0° | 180.0° |
| C11 | C08 | C07 | C06 | 174.4° | 180.0° |
| C08 | C11 | C12 | H1 | 3.7° | 0.0° |
| C08 | C11 | C16 | H2 | 4.3° | 0.5° |
| C11 | C08 | C07 | H11 | 5.6° | 0.0° |
| C11 | C08 | C09 | H12 | 5.0° | 0.0° |
| N18 | C17 | H3 | H4 | 119.4° | 120.1° |
| C17 | N18 | H19 | H20 | 120.0° | 123.9° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | N01 | 179.1° | 180.0° |
| C08 | C09 | C10 | C05 | 1.2° | 0.0° |
| C09 | C08 | C07 | C06 | 1.0° | 0.0° |
| C09 | C08 | C07 | H11 | 179.0° | 180.0° |
| C10 | C09 | C08 | C07 | 1.9° | 0.0° |
| C09 | C10 | N01 | C05 | 179.7° | 180.0° |
| C09 | C10 | N01 | C02 | 179.2° | 180.0° |
| C09 | C10 | C05 | C06 | 0.4° | 0.0° |
| C09 | C10 | C05 | C04 | 179.2° | 180.0° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.6° | 0.0° |
| C08 | C07 | C06 | H10 | 179.4° | 180.0° |
| C07 | C08 | C09 | H12 | 178.1° | 180.0° |
| C10 | N01 | C02 | N02 | 179.1° | 179.7° |
| C10 | N01 | C02 | C03 | 1.9° | 0.0° |
| N01 | C10 | C05 | C06 | 179.3° | 180.0° |
| N01 | C10 | C05 | C04 | 0.5° | 0.0° |
| N01 | C10 | C09 | H12 | 0.9° | 0.0° |
| C02 | N01 | C10 | C05 | 1.1° | 0.0° |
| N01 | C02 | N02 | C03 | 179.1° | 179.7° |
| N01 | C02 | C03 | C04 | 1.1° | 0.0° |
| N01 | C02 | C03 | H9 | 179.0° | 179.9° |
| N01 | C02 | N02 | H17 | 0.0° | 179.8° |
| N01 | C02 | N02 | H18 | 120.0° | 0.3° |
| C10 | C05 | C06 | C07 | 1.3° | 0.0° |
| C10 | C05 | C06 | C04 | 178.8° | 179.9° |
| C10 | C05 | C04 | C03 | 1.2° | 0.0° |
| C10 | C05 | C04 | C4A | 178.6° | 179.9° |
| C10 | C05 | C06 | H10 | 178.7° | 180.0° |
| C05 | C10 | C09 | H12 | 178.8° | 180.0° |
| N02 | C02 | C03 | C04 | 179.9° | 179.7° |
| N02 | C02 | C03 | H9 | 0.1° | 0.4° |
| C02 | N02 | H17 | H18 | 120.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | H9 | 180.0° | 179.9° |
| C02 | C03 | C04 | C4A | 179.4° | 179.9° |
| C03 | C02 | N02 | H17 | 179.1° | 0.1° |
| C03 | C02 | N02 | H18 | 59.1° | 180.0° |
| C07 | C06 | C05 | H10 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 180.0° | 180.0° |
| C06 | C05 | C04 | C4A | 0.2° | 0.0° |
| C05 | C06 | C07 | H11 | 179.4° | 180.0° |
| C05 | C04 | C03 | C4A | 179.9° | 180.0° |
| C05 | C04 | C03 | H9 | 179.5° | 179.9° |
| C04 | C05 | C06 | H10 | 0.1° | 0.0° |
| C05 | C04 | C4A | H14 | 90.0° | 90.1° |
| C05 | C04 | C4A | H15 | 150.0° | 30.0° |
| C05 | C04 | C4A | H16 | 29.9° | 150.0° |
| C03 | C04 | C4A | H14 | 90.1° | 89.9° |
| C03 | C04 | C4A | H15 | 29.9° | 150.0° |
| C03 | C04 | C4A | H16 | 149.9° | 30.0° |
| C4A | C04 | C03 | H9 | 0.6° | 0.0° |
| C04 | C4A | H14 | H15 | 120.0° | 120.1° |
| C04 | C4A | H14 | H16 | 120.0° | 119.9° |
| C04 | C4A | H15 | H16 | 120.0° | 120.0° |
| H1 | C12 | C13 | H13 | 4.1° | 0.3° |
| H3 | C17 | N18 | H19 | 59.8° | 63.8° |
| H3 | C17 | N18 | H20 | 179.8° | 60.1° |
| H4 | C17 | N18 | H19 | 59.8° | 176.0° |
| H4 | C17 | N18 | H20 | 60.2° | 60.0° |
| H10 | C06 | C07 | H11 | 0.6° | 0.0° |
| H14 | C4A | H15 | H16 | 119.9° | 120.0° |
