D7X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | S20 | sing | 1.81Å | 1.81Å | |
| O23 | S20 | doub | 1.42Å | 1.46Å | |
| O22 | S20 | doub | 1.42Å | 1.46Å | |
| S20 | N19 | sing | 1.66Å | 1.70Å | |
| N19 | C14 | sing | 1.40Å | 1.45Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.53Å | |
| C7 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.42Å | |
| O11 | C6 | doub | 1.22Å | 1.19Å | |
| N4 | C3 | sing | 1.39Å | 1.37Å | |
| C6 | N1 | sing | 1.35Å | 1.32Å | |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | doub | 1.33Å | 1.39Å | |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| O18 | C24 | sing | 1.36Å | 1.40Å | |
| C24 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | S20 | O23 | 111.6° | 110.5° |
| C21 | S20 | O22 | 112.3° | 110.6° |
| C21 | S20 | N19 | 109.4° | 104.5° |
| S20 | C21 | H6 | 109.5° | 109.5° |
| S20 | C21 | H7 | 109.5° | 109.4° |
| S20 | C21 | H8 | 109.5° | 109.5° |
| O23 | S20 | O22 | 100.5° | 121.0° |
| O23 | S20 | N19 | 109.3° | 104.3° |
| O22 | S20 | N19 | 113.5° | 104.2° |
| S20 | N19 | C14 | 121.8° | 120.0° |
| S20 | N19 | H16 | 106.3° | 120.0° |
| N19 | C14 | C13 | 120.7° | 120.0° |
| N19 | C14 | C15 | 118.6° | 119.9° |
| C14 | N19 | H16 | 106.3° | 120.0° |
| C10 | C9 | C8 | 127.3° | 126.3° |
| C10 | C9 | C5 | 127.3° | 126.3° |
| C9 | C10 | H1 | 109.5° | 109.5° |
| C9 | C10 | H2 | 109.5° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C14 | C13 | C12 | 119.1° | 119.9° |
| C13 | C14 | C15 | 120.7° | 120.1° |
| C14 | C13 | H4 | 120.5° | 120.1° |
| C13 | C12 | C7 | 116.6° | 120.2° |
| C13 | C12 | C17 | 119.6° | 119.7° |
| C12 | C13 | H4 | 120.4° | 120.0° |
| C14 | C15 | C16 | 121.1° | 120.3° |
| C14 | C15 | H5 | 119.5° | 119.9° |
| C9 | C8 | C7 | 107.6° | 107.7° |
| C8 | C9 | C5 | 105.3° | 107.4° |
| C9 | C8 | H14 | 126.2° | 126.1° |
| C8 | C7 | C12 | 121.9° | 125.7° |
| C8 | C7 | N4 | 108.1° | 108.5° |
| C7 | C8 | H14 | 126.2° | 126.2° |
| C9 | C5 | N4 | 109.7° | 108.2° |
| C9 | C5 | C6 | 129.3° | 133.0° |
| C12 | C7 | N4 | 130.0° | 125.8° |
| C7 | C12 | C17 | 123.8° | 120.2° |
| C7 | N4 | C5 | 109.3° | 108.3° |
| C7 | N4 | C3 | 130.6° | 132.4° |
| C12 | C17 | C16 | 121.1° | 119.9° |
| C12 | C17 | O18 | 121.6° | 120.1° |
| C15 | C16 | C17 | 118.3° | 120.2° |
| C16 | C15 | H5 | 119.4° | 119.9° |
| C15 | C16 | H15 | 120.9° | 119.9° |
| N4 | C5 | C6 | 121.0° | 118.8° |
| C5 | N4 | C3 | 120.1° | 119.3° |
| C5 | C6 | O11 | 120.3° | 120.7° |
| C5 | C6 | N1 | 119.4° | 118.6° |
| O11 | C6 | N1 | 120.2° | 120.7° |
| N4 | C3 | C2 | 117.4° | 121.1° |
| N4 | C3 | H12 | 121.3° | 119.5° |
| C6 | N1 | C2 | 119.6° | 120.2° |
| C6 | N1 | H20 | 120.2° | 119.8° |
| C16 | C17 | O18 | 117.1° | 120.0° |
| C17 | C16 | H15 | 120.8° | 120.0° |
| C17 | O18 | C24 | 122.4° | 118.0° |
| C3 | C2 | N1 | 122.4° | 122.0° |
| C3 | C2 | H11 | 118.8° | 119.0° |
| C2 | C3 | H12 | 121.3° | 119.4° |
| N1 | C2 | H11 | 118.8° | 119.0° |
| C2 | N1 | H20 | 120.2° | 119.9° |
| O18 | C24 | C29 | 124.0° | 120.1° |
| O18 | C24 | C25 | 115.0° | 120.0° |
| C29 | C24 | C25 | 120.9° | 119.9° |
| C24 | C29 | C28 | 118.6° | 119.9° |
| C24 | C29 | H19 | 120.7° | 120.0° |
| C24 | C25 | C26 | 120.6° | 119.9° |
| C24 | C25 | H17 | 119.7° | 120.1° |
| C29 | C28 | C27 | 120.3° | 120.1° |
| C29 | C28 | H10 | 119.8° | 120.0° |
| C28 | C29 | H19 | 120.7° | 120.0° |
| C25 | C26 | C27 | 118.7° | 120.1° |
| C25 | C26 | H9 | 120.6° | 119.9° |
| C26 | C25 | H17 | 119.7° | 120.0° |
| C28 | C27 | C26 | 120.8° | 120.1° |
| C27 | C28 | H10 | 119.9° | 120.0° |
| C28 | C27 | H18 | 119.6° | 119.9° |
| C27 | C26 | H9 | 120.6° | 120.0° |
| C26 | C27 | H18 | 119.6° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H6 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | S20 | O23 | O22 | 119.2° | 131.5° |
| C21 | S20 | O23 | N19 | 121.2° | 111.7° |
| C21 | S20 | O22 | N19 | 124.8° | 111.7° |
| C21 | S20 | N19 | C14 | 153.1° | 62.8° |
| S20 | C21 | H6 | H7 | 120.0° | 120.0° |
| S20 | C21 | H6 | H8 | 120.0° | 120.0° |
| S20 | C21 | H7 | H8 | 120.0° | 120.0° |
| C21 | S20 | N19 | H16 | 31.4° | 117.1° |
| O23 | S20 | O22 | N19 | 116.6° | 116.7° |
| O23 | S20 | N19 | C14 | 84.5° | 178.9° |
| O23 | S20 | C21 | H6 | 180.0° | 46.8° |
| O23 | S20 | C21 | H7 | 60.0° | 73.2° |
| O23 | S20 | C21 | H8 | 60.0° | 166.8° |
| O23 | S20 | N19 | H16 | 153.8° | 1.0° |
| O22 | S20 | N19 | C14 | 26.8° | 53.3° |
| O22 | S20 | C21 | H6 | 68.1° | 176.5° |
| O22 | S20 | C21 | H7 | 51.9° | 63.5° |
| O22 | S20 | C21 | H8 | 171.9° | 56.4° |
| O22 | S20 | N19 | H16 | 94.9° | 126.8° |
| S20 | N19 | C14 | H16 | 121.7° | 179.9° |
| S20 | N19 | C14 | C13 | 36.6° | 105.8° |
| S20 | N19 | C14 | C15 | 144.3° | 74.2° |
| N19 | S20 | C21 | H6 | 58.9° | 64.9° |
| N19 | S20 | C21 | H7 | 178.9° | 175.1° |
| N19 | S20 | C21 | H8 | 61.1° | 55.1° |
| N19 | C14 | C13 | C15 | 179.1° | 180.0° |
| N19 | C14 | C13 | C12 | 179.4° | 180.0° |
| N19 | C14 | C15 | C16 | 179.3° | 180.0° |
| N19 | C14 | C13 | H4 | 0.6° | 0.3° |
| N19 | C14 | C15 | H5 | 0.7° | 0.0° |
| C10 | C9 | C8 | C5 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C5 | N4 | 179.8° | 180.0° |
| C10 | C9 | C5 | C6 | 0.1° | 0.3° |
| C9 | C10 | H1 | H2 | 120.0° | 120.0° |
| C9 | C10 | H1 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C9 | C8 | H14 | 0.1° | 0.1° |
| C14 | C13 | C12 | H4 | 180.0° | 179.7° |
| C14 | C13 | C12 | C7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 1.4° | 0.1° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C13 | C14 | N19 | H16 | 158.3° | 74.1° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C7 | C8 | 38.4° | 133.0° |
| C13 | C12 | C7 | C17 | 178.5° | 179.9° |
| C13 | C12 | C7 | N4 | 141.5° | 47.0° |
| C13 | C12 | C17 | C16 | 2.4° | 0.0° |
| C13 | C12 | C17 | O18 | 177.3° | 179.9° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C15 | C14 | C13 | H4 | 179.7° | 179.7° |
| C14 | C15 | C16 | H15 | 178.9° | 179.9° |
| C15 | C14 | N19 | H16 | 22.6° | 105.9° |
| C9 | C8 | C7 | H14 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 179.4° | 179.9° |
| C9 | C8 | C7 | N4 | 0.6° | 0.0° |
| C8 | C9 | C5 | N4 | 0.2° | 0.0° |
| C8 | C9 | C5 | C6 | 179.7° | 179.7° |
| C8 | C9 | C10 | H1 | 89.8° | 90.0° |
| C8 | C9 | C10 | H2 | 150.3° | 150.0° |
| C8 | C9 | C10 | H3 | 30.3° | 30.0° |
| C7 | C8 | C9 | C5 | 0.5° | 0.0° |
| C8 | C7 | C12 | N4 | 180.0° | 179.9° |
| C8 | C7 | C12 | C17 | 140.1° | 47.1° |
| C8 | C7 | N4 | C5 | 0.5° | 0.0° |
| C8 | C7 | N4 | C3 | 178.8° | 180.0° |
| C9 | C5 | N4 | C7 | 0.2° | 0.0° |
| C9 | C5 | N4 | C6 | 179.9° | 179.7° |
| C9 | C5 | C6 | O11 | 1.6° | 0.4° |
| C9 | C5 | N4 | C3 | 178.7° | 180.0° |
| C9 | C5 | C6 | N1 | 179.7° | 179.8° |
| C5 | C9 | C10 | H1 | 89.8° | 90.0° |
| C5 | C9 | C10 | H2 | 30.2° | 30.1° |
| C5 | C9 | C10 | H3 | 150.2° | 150.0° |
| C5 | C9 | C8 | H14 | 179.5° | 180.0° |
| C12 | C7 | N4 | C5 | 179.6° | 179.9° |
| C12 | C7 | N4 | C3 | 1.3° | 0.0° |
| C7 | C12 | C17 | C16 | 179.1° | 179.9° |
| C7 | C12 | C17 | O18 | 4.2° | 0.0° |
| C7 | C12 | C13 | H4 | 0.0° | 0.4° |
| C12 | C7 | C8 | H14 | 0.6° | 0.0° |
| N4 | C7 | C12 | C17 | 40.0° | 132.9° |
| C7 | N4 | C5 | C3 | 178.5° | 180.0° |
| C7 | N4 | C5 | C6 | 179.9° | 179.7° |
| C7 | N4 | C3 | C2 | 179.7° | 180.0° |
| C7 | N4 | C3 | H12 | 0.3° | 0.0° |
| N4 | C7 | C8 | H14 | 179.4° | 180.0° |
| C12 | C17 | C16 | C15 | 2.3° | 0.0° |
| C12 | C17 | C16 | O18 | 175.1° | 180.0° |
| C12 | C17 | O18 | C24 | 104.5° | 176.3° |
| C17 | C12 | C13 | H4 | 178.6° | 179.7° |
| C12 | C17 | C16 | H15 | 177.8° | 179.9° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | O18 | 177.4° | 180.0° |
| N4 | C5 | C6 | O11 | 178.5° | 180.0° |
| N4 | C5 | C6 | N1 | 0.2° | 0.6° |
| C5 | N4 | C3 | C2 | 1.5° | 0.0° |
| C5 | N4 | C3 | H12 | 178.5° | 180.0° |
| C5 | C6 | O11 | N1 | 178.7° | 179.4° |
| C6 | C5 | N4 | C3 | 1.4° | 0.3° |
| C5 | C6 | N1 | C2 | 1.7° | 0.5° |
| C5 | C6 | N1 | H20 | 178.3° | 179.7° |
| O11 | C6 | N1 | C2 | 177.0° | 180.0° |
| O11 | C6 | N1 | H20 | 3.0° | 0.3° |
| N4 | C3 | C2 | H12 | 180.0° | 180.0° |
| N4 | C3 | C2 | N1 | 0.0° | 0.0° |
| N4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C6 | N1 | C2 | C3 | 1.6° | 0.3° |
| C6 | N1 | C2 | H20 | 180.0° | 179.7° |
| C6 | N1 | C2 | H11 | 178.4° | 179.7° |
| C16 | C17 | O18 | C24 | 80.4° | 3.7° |
| C17 | C16 | C15 | H5 | 178.9° | 180.0° |
| C17 | O18 | C24 | C29 | 9.4° | 101.8° |
| C17 | O18 | C24 | C25 | 171.6° | 78.5° |
| O18 | C17 | C16 | H15 | 2.6° | 0.1° |
| C3 | C2 | N1 | H11 | 180.0° | 180.0° |
| C3 | C2 | N1 | H20 | 178.4° | 180.0° |
| N1 | C2 | C3 | H12 | 180.0° | 180.0° |
| O18 | C24 | C29 | C25 | 179.0° | 179.7° |
| O18 | C24 | C29 | C28 | 179.1° | 179.7° |
| O18 | C24 | C25 | C26 | 179.6° | 179.7° |
| O18 | C24 | C25 | H17 | 0.4° | 0.3° |
| O18 | C24 | C29 | H19 | 0.8° | 0.4° |
| C24 | C29 | C28 | H19 | 180.0° | 179.9° |
| C29 | C24 | C25 | C26 | 0.5° | 0.0° |
| C24 | C29 | C28 | C27 | 0.0° | 0.1° |
| C24 | C29 | C28 | H10 | 180.0° | 179.9° |
| C29 | C24 | C25 | H17 | 179.5° | 180.0° |
| C25 | C24 | C29 | C28 | 0.2° | 0.1° |
| C24 | C25 | C26 | H17 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.7° | 0.0° |
| C24 | C25 | C26 | H9 | 179.3° | 180.0° |
| C25 | C24 | C29 | H19 | 179.8° | 180.0° |
| C29 | C28 | C27 | H10 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C29 | C28 | C27 | H18 | 179.9° | 180.0° |
| C25 | C26 | C27 | C28 | 0.5° | 0.0° |
| C25 | C26 | C27 | H9 | 180.0° | 180.0° |
| C25 | C26 | C27 | H18 | 179.5° | 180.0° |
| C28 | C27 | C26 | H18 | 180.0° | 180.0° |
| C28 | C27 | C26 | H9 | 179.5° | 180.0° |
| C27 | C28 | C29 | H19 | 180.0° | 180.0° |
| C26 | C27 | C28 | H10 | 179.9° | 180.0° |
| C27 | C26 | C25 | H17 | 179.3° | 180.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H5 | C15 | C16 | H15 | 1.1° | 0.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.1° |
| H9 | C26 | C25 | H17 | 0.7° | 0.0° |
| H9 | C26 | C27 | H18 | 0.5° | 0.0° |
| H10 | C28 | C27 | H18 | 0.2° | 0.0° |
| H10 | C28 | C29 | H19 | 0.0° | 0.0° |
| H11 | C2 | C3 | H12 | 0.1° | 0.0° |
| H11 | C2 | N1 | H20 | 1.6° | 0.0° |
