68U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N22 | sing | 1.46Å | 1.47Å | |
| N22 | S19 | sing | 1.66Å | 1.66Å | |
| N22 | C24 | sing | 1.40Å | 1.41Å | |
| O21 | S19 | doub | 1.42Å | 1.42Å | |
| C25 | C24 | doub | 1.41Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.37Å | 1.38Å | Aromatic |
| S19 | O20 | doub | 1.42Å | 1.42Å | |
| S19 | C18 | sing | 1.83Å | 1.81Å | |
| C24 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.52Å | 1.51Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.47Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C7 | sing | 1.42Å | 1.43Å | Aromatic |
| N12 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.46Å | |
| N2 | C3 | sing | 1.35Å | 1.35Å | |
| C5 | C3 | sing | 1.48Å | 1.49Å | |
| C5 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N22 | S19 | 124.4° | 125.5° |
| C23 | N22 | C24 | 127.4° | 125.5° |
| N22 | C23 | H8 | 109.5° | 109.5° |
| N22 | C23 | H9 | 109.5° | 109.5° |
| N22 | C23 | H10 | 109.5° | 109.5° |
| S19 | N22 | C24 | 108.2° | 109.0° |
| N22 | S19 | O21 | 105.1° | 105.3° |
| N22 | S19 | O20 | 105.0° | 105.4° |
| N22 | S19 | C18 | 99.0° | 97.8° |
| N22 | C24 | C25 | 125.3° | 123.7° |
| N22 | C24 | C17 | 117.4° | 118.1° |
| O21 | S19 | O20 | 125.0° | 121.9° |
| O21 | S19 | C18 | 109.3° | 111.6° |
| C24 | C25 | C26 | 121.6° | 121.4° |
| C25 | C24 | C17 | 117.3° | 118.2° |
| C24 | C25 | H15 | 119.2° | 119.3° |
| C25 | C26 | C15 | 119.7° | 119.9° |
| C26 | C25 | H15 | 119.2° | 119.3° |
| C25 | C26 | H16 | 120.1° | 120.1° |
| O20 | S19 | C18 | 110.1° | 111.5° |
| S19 | C18 | C17 | 101.8° | 102.4° |
| S19 | C18 | H6 | 111.4° | 110.8° |
| S19 | C18 | H7 | 111.3° | 111.0° |
| C24 | C17 | C18 | 113.5° | 112.6° |
| C24 | C17 | C16 | 121.3° | 120.7° |
| C26 | C15 | C16 | 119.3° | 119.1° |
| C26 | C15 | C14 | 122.4° | 120.4° |
| C15 | C26 | H16 | 120.2° | 120.0° |
| C18 | C17 | C16 | 125.2° | 126.6° |
| C17 | C18 | H6 | 111.4° | 110.8° |
| C17 | C18 | H7 | 111.3° | 110.8° |
| C17 | C16 | C15 | 120.9° | 120.7° |
| C17 | C16 | H5 | 119.5° | 119.7° |
| C16 | C15 | C14 | 118.4° | 120.5° |
| C15 | C16 | H5 | 119.6° | 119.7° |
| C15 | C14 | C13 | 120.2° | 120.8° |
| C15 | C14 | C7 | 121.1° | 120.8° |
| C14 | C13 | N12 | 121.7° | 121.6° |
| C13 | C14 | C7 | 118.7° | 118.4° |
| C14 | C13 | H14 | 119.2° | 119.2° |
| C13 | N12 | C11 | 122.3° | 122.8° |
| N12 | C13 | H14 | 119.2° | 119.1° |
| C14 | C7 | N6 | 123.3° | 121.9° |
| C14 | C7 | C8 | 117.7° | 117.8° |
| N12 | C11 | C8 | 120.9° | 120.4° |
| N12 | C11 | H4 | 119.6° | 119.8° |
| N6 | C7 | C8 | 119.0° | 120.3° |
| C7 | N6 | C5 | 122.6° | 121.2° |
| C7 | C8 | C11 | 118.8° | 118.9° |
| C7 | C8 | C9 | 119.4° | 119.1° |
| N6 | C5 | C3 | 118.8° | 119.3° |
| N6 | C5 | C10 | 120.9° | 121.5° |
| C11 | C8 | C9 | 121.8° | 122.0° |
| C8 | C11 | H4 | 119.6° | 119.8° |
| C8 | C9 | C10 | 119.0° | 118.1° |
| C8 | C9 | H12 | 120.5° | 120.9° |
| C1 | N2 | C3 | 121.3° | 120.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.4° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| C1 | N2 | H11 | 119.3° | 120.1° |
| N2 | C3 | C5 | 119.2° | 120.0° |
| N2 | C3 | O4 | 120.7° | 120.0° |
| C3 | N2 | H11 | 119.4° | 120.0° |
| C3 | C5 | C10 | 120.3° | 119.2° |
| C5 | C3 | O4 | 120.1° | 120.0° |
| C5 | C10 | C9 | 119.2° | 119.9° |
| C5 | C10 | H13 | 120.4° | 120.0° |
| C10 | C9 | H12 | 120.5° | 121.0° |
| C9 | C10 | H13 | 120.4° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 110.7° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H8 | C23 | H10 | 109.4° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | N22 | S19 | C24 | 179.8° | 180.0° |
| C23 | N22 | S19 | O21 | 66.7° | 65.0° |
| C23 | N22 | C24 | C25 | 0.1° | 0.0° |
| C23 | N22 | S19 | O20 | 66.7° | 65.1° |
| C23 | N22 | S19 | C18 | 179.6° | 180.0° |
| C23 | N22 | C24 | C17 | 179.5° | 180.0° |
| N22 | C23 | H8 | H9 | 120.0° | 120.0° |
| N22 | C23 | H8 | H10 | 120.0° | 120.0° |
| N22 | C23 | H9 | H10 | 120.0° | 120.0° |
| N22 | S19 | O21 | O20 | 121.0° | 119.6° |
| N22 | S19 | O21 | C18 | 105.4° | 105.1° |
| S19 | N22 | C24 | C25 | 179.8° | 180.0° |
| N22 | S19 | O20 | C18 | 105.7° | 105.1° |
| S19 | N22 | C24 | C17 | 0.8° | 0.0° |
| N22 | S19 | C18 | C17 | 0.4° | 0.0° |
| N22 | S19 | C18 | H6 | 119.1° | 118.2° |
| N22 | S19 | C18 | H7 | 118.4° | 118.3° |
| S19 | N22 | C23 | H8 | 0.0° | 90.0° |
| S19 | N22 | C23 | H9 | 120.0° | 150.0° |
| S19 | N22 | C23 | H10 | 120.0° | 30.0° |
| C24 | N22 | S19 | O21 | 113.5° | 115.0° |
| N22 | C24 | C25 | C17 | 179.4° | 180.0° |
| N22 | C24 | C25 | C26 | 179.9° | 179.6° |
| C24 | N22 | S19 | O20 | 113.1° | 114.9° |
| C24 | N22 | S19 | C18 | 0.6° | 0.0° |
| N22 | C24 | C17 | C18 | 0.5° | 0.0° |
| N22 | C24 | C17 | C16 | 179.9° | 180.0° |
| C24 | N22 | C23 | H8 | 179.7° | 90.0° |
| C24 | N22 | C23 | H9 | 59.7° | 30.0° |
| C24 | N22 | C23 | H10 | 60.3° | 150.0° |
| N22 | C24 | C25 | H15 | 0.0° | 0.1° |
| O21 | S19 | O20 | C18 | 133.3° | 135.3° |
| O21 | S19 | C18 | C17 | 109.9° | 110.0° |
| O21 | S19 | C18 | H6 | 131.4° | 8.2° |
| O21 | S19 | C18 | H7 | 8.8° | 131.7° |
| C24 | C25 | C26 | H15 | 180.0° | 179.6° |
| C24 | C25 | C26 | C15 | 0.0° | 0.7° |
| C25 | C24 | C17 | C18 | 180.0° | 180.0° |
| C25 | C24 | C17 | C16 | 0.4° | 0.0° |
| C24 | C25 | C26 | H16 | 180.0° | 180.0° |
| C26 | C25 | C24 | C17 | 0.5° | 0.4° |
| C25 | C26 | C15 | H16 | 180.0° | 179.3° |
| C25 | C26 | C15 | C16 | 0.6° | 0.6° |
| C25 | C26 | C15 | C14 | 180.0° | 179.7° |
| O20 | S19 | C18 | C17 | 109.3° | 110.0° |
| O20 | S19 | C18 | H6 | 9.4° | 131.8° |
| O20 | S19 | C18 | H7 | 132.0° | 8.3° |
| S19 | C18 | C17 | C24 | 0.0° | 0.0° |
| S19 | C18 | C17 | H6 | 118.7° | 118.2° |
| S19 | C18 | C17 | H7 | 118.7° | 118.5° |
| S19 | C18 | C17 | C16 | 179.6° | 180.0° |
| S19 | C18 | H6 | H7 | 123.6° | 123.7° |
| C24 | C17 | C18 | C16 | 179.6° | 180.0° |
| C24 | C17 | C16 | C15 | 0.1° | 0.0° |
| C24 | C17 | C16 | H5 | 179.9° | 179.9° |
| C24 | C17 | C18 | H6 | 118.7° | 118.2° |
| C24 | C17 | C18 | H7 | 118.7° | 118.4° |
| C17 | C24 | C25 | H15 | 179.5° | 180.0° |
| C26 | C15 | C16 | C17 | 0.6° | 0.2° |
| C26 | C15 | C16 | C14 | 179.5° | 179.7° |
| C26 | C15 | C14 | C13 | 62.8° | 130.3° |
| C26 | C15 | C14 | C7 | 118.5° | 49.7° |
| C26 | C15 | C16 | H5 | 179.4° | 179.7° |
| C15 | C26 | C25 | H15 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 179.4° | 180.0° |
| C18 | C17 | C16 | H5 | 0.6° | 0.1° |
| C17 | C18 | H6 | H7 | 123.6° | 123.4° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C16 | C17 | C18 | H6 | 60.8° | 61.8° |
| C16 | C17 | C18 | H7 | 61.7° | 61.6° |
| C16 | C15 | C14 | C13 | 116.7° | 50.0° |
| C16 | C15 | C14 | C7 | 62.0° | 130.0° |
| C16 | C15 | C26 | H16 | 179.4° | 179.9° |
| C15 | C14 | C13 | C7 | 178.7° | 180.0° |
| C15 | C14 | C13 | N12 | 179.1° | 180.0° |
| C15 | C14 | C7 | N6 | 0.8° | 0.0° |
| C15 | C14 | C7 | C8 | 179.0° | 180.0° |
| C14 | C15 | C16 | H5 | 0.1° | 0.1° |
| C15 | C14 | C13 | H14 | 0.9° | 0.1° |
| C14 | C15 | C26 | H16 | 0.0° | 0.4° |
| C14 | C13 | N12 | H14 | 180.0° | 179.9° |
| C14 | C13 | N12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C7 | N6 | 179.6° | 180.0° |
| C13 | C14 | C7 | C8 | 0.3° | 0.0° |
| N12 | C13 | C14 | C7 | 0.4° | 0.1° |
| C13 | N12 | C11 | C8 | 0.1° | 0.0° |
| C13 | N12 | C11 | H4 | 179.8° | 180.0° |
| C14 | C7 | N6 | C8 | 179.8° | 180.0° |
| C14 | C7 | N6 | C5 | 179.8° | 180.0° |
| C14 | C7 | C8 | C11 | 0.0° | 0.0° |
| C14 | C7 | C8 | C9 | 179.9° | 179.7° |
| C7 | C14 | C13 | H14 | 179.6° | 179.9° |
| N12 | C11 | C8 | C7 | 0.2° | 0.0° |
| N12 | C11 | C8 | H4 | 180.0° | 180.0° |
| N12 | C11 | C8 | C9 | 179.7° | 179.7° |
| C11 | N12 | C13 | H14 | 179.8° | 179.9° |
| N6 | C7 | C8 | C11 | 179.9° | 180.0° |
| N6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | N6 | C5 | C3 | 179.2° | 180.0° |
| C7 | N6 | C5 | C10 | 0.5° | 0.3° |
| C8 | C7 | N6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C11 | C9 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C11 | H4 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| N6 | C5 | C3 | N2 | 22.4° | 0.4° |
| N6 | C5 | C3 | C10 | 178.7° | 179.7° |
| N6 | C5 | C3 | O4 | 155.5° | 179.7° |
| N6 | C5 | C10 | C9 | 0.4° | 0.3° |
| N6 | C5 | C10 | H13 | 179.6° | 179.7° |
| C11 | C8 | C9 | C10 | 179.9° | 180.0° |
| C11 | C8 | C9 | H12 | 0.1° | 0.4° |
| C8 | C9 | C10 | C5 | 0.2° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.6° |
| C9 | C8 | C11 | H4 | 0.3° | 0.3° |
| C8 | C9 | C10 | H13 | 179.8° | 180.0° |
| C1 | N2 | C3 | H11 | 180.0° | 179.9° |
| C1 | N2 | C3 | C5 | 179.1° | 180.0° |
| C1 | N2 | C3 | O4 | 1.2° | 0.1° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| N2 | C3 | C5 | O4 | 177.9° | 179.9° |
| N2 | C3 | C5 | C10 | 158.9° | 179.9° |
| C3 | N2 | C1 | H1 | 180.0° | 60.0° |
| C3 | N2 | C1 | H2 | 60.0° | 179.9° |
| C3 | N2 | C1 | H3 | 60.0° | 60.1° |
| C3 | C5 | C10 | C9 | 179.1° | 179.9° |
| C5 | C3 | N2 | H11 | 0.9° | 0.1° |
| C3 | C5 | C10 | H13 | 0.9° | 0.0° |
| C10 | C5 | C3 | O4 | 23.2° | 0.1° |
| C5 | C10 | C9 | H13 | 180.0° | 179.9° |
| C5 | C10 | C9 | H12 | 179.8° | 179.7° |
| O4 | C3 | N2 | H11 | 178.8° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N2 | H11 | 0.0° | 119.9° |
| H2 | C1 | N2 | H11 | 120.0° | 0.0° |
| H3 | C1 | N2 | H11 | 120.0° | 120.0° |
| H8 | C23 | H9 | H10 | 120.0° | 120.0° |
| H12 | C9 | C10 | H13 | 0.2° | 0.3° |
| H15 | C25 | C26 | H16 | 0.0° | 0.5° |
