I9Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| C | S | sing | 1.76Å | 1.78Å | |
| C | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| O2 | C2 | sing | 1.36Å | 1.37Å | |
| C3 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C13 | C4 | sing | 1.48Å | 1.48Å | |
| O3 | C13 | doub | 1.22Å | 1.23Å | |
| O4 | C6 | doub | 1.22Å | 1.23Å | |
| N | S | sing | 1.66Å | 1.61Å | |
| C14 | N | sing | 1.46Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| O5 | C16 | sing | 1.34Å | 1.31Å | |
| O6 | C16 | doub | 1.21Å | 1.22Å | |
| S | O7 | doub | 1.42Å | 1.43Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C | 108.3° | 106.4° |
| O | S | N | 107.2° | 106.4° |
| O | S | O7 | 119.7° | 123.2° |
| S | C | C1 | 121.2° | 119.7° |
| S | C | C3 | 119.1° | 119.7° |
| C | S | N | 107.1° | 107.2° |
| C | S | O7 | 106.8° | 106.5° |
| C | C1 | O1 | 121.2° | 119.9° |
| C | C1 | C2 | 119.6° | 120.2° |
| C1 | C | C3 | 119.7° | 120.6° |
| O1 | C1 | C2 | 119.1° | 119.9° |
| C1 | O1 | H | 109.5° | 114.0° |
| C1 | C2 | O2 | 118.1° | 120.2° |
| C1 | C2 | C5 | 120.2° | 119.6° |
| O2 | C2 | C5 | 121.7° | 120.2° |
| C2 | O2 | H1 | 109.5° | 114.0° |
| C | C3 | C4 | 121.6° | 120.1° |
| C | C3 | H2 | 119.2° | 119.9° |
| C3 | C4 | C5 | 119.9° | 119.8° |
| C3 | C4 | C13 | 118.8° | 120.5° |
| C4 | C3 | H2 | 119.2° | 120.0° |
| C4 | C5 | C2 | 118.9° | 119.7° |
| C4 | C5 | C6 | 120.2° | 119.7° |
| C5 | C4 | C13 | 121.3° | 119.6° |
| C2 | C5 | C6 | 120.7° | 120.6° |
| C5 | C6 | C7 | 118.5° | 119.2° |
| C5 | C6 | O4 | 121.3° | 120.4° |
| C6 | C7 | C8 | 119.3° | 120.6° |
| C6 | C7 | C12 | 121.0° | 119.7° |
| C7 | C6 | O4 | 120.1° | 120.4° |
| C7 | C8 | C9 | 120.0° | 119.8° |
| C8 | C7 | C12 | 119.6° | 119.7° |
| C7 | C8 | H3 | 120.0° | 120.1° |
| C8 | C9 | C10 | 120.4° | 120.4° |
| C9 | C8 | H3 | 120.0° | 120.1° |
| C8 | C9 | H4 | 119.8° | 119.8° |
| C9 | C10 | C11 | 120.6° | 120.5° |
| C10 | C9 | H4 | 119.8° | 119.8° |
| C9 | C10 | H5 | 119.7° | 119.7° |
| C10 | C11 | C12 | 120.0° | 119.8° |
| C11 | C10 | H5 | 119.7° | 119.8° |
| C10 | C11 | H6 | 120.0° | 120.1° |
| C11 | C12 | C7 | 119.4° | 119.7° |
| C11 | C12 | C13 | 119.6° | 120.5° |
| C12 | C11 | H6 | 120.0° | 120.1° |
| C7 | C12 | C13 | 120.9° | 119.7° |
| C12 | C13 | C4 | 117.9° | 119.3° |
| C12 | C13 | O3 | 121.1° | 120.4° |
| C4 | C13 | O3 | 121.0° | 120.3° |
| S | N | C14 | 121.0° | 120.0° |
| N | S | O7 | 107.2° | 106.4° |
| S | N | H7 | 106.5° | 120.0° |
| N | C14 | C15 | 112.4° | 109.4° |
| C14 | N | H7 | 106.5° | 120.1° |
| N | C14 | H8 | 108.8° | 109.5° |
| N | C14 | H9 | 108.7° | 109.5° |
| C14 | C15 | C16 | 113.6° | 109.4° |
| C15 | C14 | H8 | 108.7° | 109.5° |
| C15 | C14 | H9 | 108.8° | 109.5° |
| C14 | C15 | H10 | 108.4° | 109.5° |
| C14 | C15 | H11 | 108.4° | 109.5° |
| C15 | C16 | O5 | 113.5° | 119.9° |
| C15 | C16 | O6 | 123.0° | 120.0° |
| C16 | C15 | H10 | 108.4° | 109.5° |
| C16 | C15 | H11 | 108.4° | 109.5° |
| O5 | C16 | O6 | 123.5° | 120.0° |
| C16 | O5 | H12 | 109.5° | 117.0° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C | N | 115.2° | 113.5° |
| O | S | C | O7 | 130.1° | 133.0° |
| O | S | C | C1 | 152.0° | 178.2° |
| O | S | C | C3 | 29.5° | 2.1° |
| O | S | N | O7 | 129.7° | 132.9° |
| O | S | N | C14 | 61.5° | 49.2° |
| O | S | N | H7 | 60.2° | 130.7° |
| S | C | C1 | C3 | 178.5° | 179.6° |
| S | C | C1 | O1 | 2.7° | 0.1° |
| S | C | C1 | C2 | 179.9° | 179.9° |
| S | C | C3 | C4 | 179.6° | 179.9° |
| C | S | N | O7 | 114.3° | 113.6° |
| C | S | N | C14 | 54.5° | 64.3° |
| S | C | C3 | H2 | 0.4° | 0.1° |
| C | S | N | H7 | 176.2° | 115.8° |
| C | C1 | O1 | C2 | 177.4° | 179.9° |
| C | C1 | C2 | O2 | 179.6° | 180.0° |
| C1 | C | C3 | C4 | 1.1° | 0.3° |
| C | C1 | C2 | C5 | 0.5° | 0.1° |
| C1 | C | S | N | 36.8° | 64.7° |
| C1 | C | S | O7 | 77.9° | 48.8° |
| C1 | C | C3 | H2 | 178.9° | 179.7° |
| C | C1 | O1 | H | 180.0° | 95.2° |
| O1 | C1 | C2 | O2 | 2.9° | 0.0° |
| O1 | C1 | C | C3 | 175.7° | 179.8° |
| O1 | C1 | C2 | C5 | 177.0° | 180.0° |
| C1 | C2 | O2 | C5 | 179.9° | 180.0° |
| C2 | C1 | C | C3 | 1.7° | 0.3° |
| C1 | C2 | C5 | C4 | 1.3° | 0.2° |
| C1 | C2 | C5 | C6 | 174.9° | 179.9° |
| C1 | C2 | O2 | H1 | 178.2° | 90.0° |
| C2 | C1 | O1 | H | 2.6° | 84.9° |
| O2 | C2 | C5 | C4 | 178.6° | 179.8° |
| O2 | C2 | C5 | C6 | 5.1° | 0.1° |
| C | C3 | C4 | H2 | 180.0° | 180.0° |
| C | C3 | C4 | C5 | 0.7° | 0.0° |
| C | C3 | C4 | C13 | 177.6° | 180.0° |
| C3 | C | S | N | 144.8° | 115.6° |
| C3 | C | S | O7 | 100.6° | 130.9° |
| C3 | C4 | C5 | C13 | 176.9° | 179.9° |
| C3 | C4 | C5 | C2 | 1.9° | 0.2° |
| C3 | C4 | C5 | C6 | 174.4° | 179.9° |
| C3 | C4 | C13 | C12 | 174.1° | 166.7° |
| C3 | C4 | C13 | O3 | 4.7° | 14.1° |
| C4 | C5 | C2 | C6 | 176.2° | 179.7° |
| C4 | C5 | C6 | C7 | 0.7° | 13.5° |
| C5 | C4 | C13 | C12 | 2.8° | 13.2° |
| C5 | C4 | C13 | O3 | 178.4° | 166.0° |
| C4 | C5 | C6 | O4 | 177.0° | 166.5° |
| C5 | C4 | C3 | H2 | 179.3° | 180.0° |
| C2 | C5 | C6 | C7 | 175.5° | 166.2° |
| C2 | C5 | C4 | C13 | 178.7° | 179.7° |
| C2 | C5 | C6 | O4 | 6.9° | 13.8° |
| C5 | C2 | O2 | H1 | 1.9° | 90.0° |
| C5 | C6 | C7 | O4 | 177.6° | 180.0° |
| C5 | C6 | C7 | C8 | 174.6° | 166.2° |
| C5 | C6 | C7 | C12 | 3.6° | 13.8° |
| C6 | C5 | C4 | C13 | 2.5° | 0.0° |
| C6 | C7 | C8 | C12 | 178.2° | 180.0° |
| C6 | C7 | C8 | C9 | 179.3° | 180.0° |
| C6 | C7 | C12 | C11 | 179.5° | 180.0° |
| C6 | C7 | C12 | C13 | 3.3° | 0.6° |
| C6 | C7 | C8 | H3 | 0.7° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C7 | C12 | C11 | 2.3° | 0.0° |
| C8 | C7 | C12 | C13 | 174.9° | 179.4° |
| C8 | C7 | C6 | O4 | 7.8° | 13.8° |
| C7 | C8 | C9 | H4 | 179.4° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C9 | C8 | C7 | C12 | 1.1° | 0.0° |
| C8 | C9 | C10 | H5 | 178.9° | 179.9° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C9 | C10 | C11 | H6 | 179.8° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.8° | 0.0° |
| C10 | C11 | C12 | C13 | 175.4° | 179.4° |
| C11 | C10 | C9 | H4 | 178.9° | 180.0° |
| C11 | C12 | C7 | C13 | 177.2° | 179.4° |
| C11 | C12 | C13 | C4 | 177.3° | 166.5° |
| C11 | C12 | C13 | O3 | 1.5° | 14.3° |
| C12 | C11 | C10 | H5 | 179.8° | 179.9° |
| C7 | C12 | C13 | C4 | 0.1° | 12.9° |
| C7 | C12 | C13 | O3 | 178.7° | 166.3° |
| C12 | C7 | C6 | O4 | 174.1° | 166.2° |
| C12 | C7 | C8 | H3 | 178.9° | 180.0° |
| C7 | C12 | C11 | H6 | 178.1° | 180.0° |
| C12 | C13 | C4 | O3 | 178.8° | 179.2° |
| C13 | C12 | C11 | H6 | 4.6° | 0.6° |
| C13 | C4 | C3 | H2 | 2.4° | 0.1° |
| S | N | C14 | H7 | 121.6° | 180.0° |
| S | N | C14 | C15 | 110.0° | 165.0° |
| S | N | C14 | H8 | 129.6° | 75.0° |
| S | N | C14 | H9 | 10.4° | 45.0° |
| N | C14 | C15 | H8 | 120.4° | 120.0° |
| N | C14 | C15 | H9 | 120.4° | 120.0° |
| N | C14 | C15 | C16 | 136.5° | 180.0° |
| C14 | N | S | O7 | 168.9° | 177.8° |
| N | C14 | H8 | H9 | 118.7° | 120.0° |
| N | C14 | C15 | H10 | 102.9° | 60.0° |
| N | C14 | C15 | H11 | 15.9° | 60.0° |
| C14 | C15 | C16 | H10 | 120.6° | 120.0° |
| C14 | C15 | C16 | H11 | 120.6° | 119.9° |
| C14 | C15 | C16 | O5 | 56.5° | 180.0° |
| C14 | C15 | C16 | O6 | 124.0° | 0.0° |
| C15 | C14 | N | H7 | 11.6° | 14.9° |
| C15 | C14 | H8 | H9 | 118.7° | 120.0° |
| C14 | C15 | H10 | H11 | 118.1° | 120.0° |
| C15 | C16 | O5 | O6 | 179.5° | 180.0° |
| C15 | C16 | O5 | H12 | 179.5° | 180.0° |
| C16 | C15 | C14 | H8 | 16.1° | 60.0° |
| C16 | C15 | C14 | H9 | 103.0° | 60.0° |
| C16 | C15 | H10 | H11 | 118.1° | 120.1° |
| O5 | C16 | C15 | H10 | 177.1° | 60.0° |
| O5 | C16 | C15 | H11 | 64.1° | 60.0° |
| O6 | C16 | O5 | H12 | 0.0° | 0.0° |
| O6 | C16 | C15 | H10 | 3.4° | 120.0° |
| O6 | C16 | C15 | H11 | 115.4° | 120.0° |
| O7 | S | N | H7 | 69.5° | 2.2° |
| H3 | C8 | C9 | H4 | 0.6° | 0.0° |
| H4 | C9 | C10 | H5 | 1.1° | 0.1° |
| H5 | C10 | C11 | H6 | 0.2° | 0.1° |
| H7 | N | C14 | H8 | 108.8° | 105.0° |
| H7 | N | C14 | H9 | 132.1° | 134.9° |
| H8 | C14 | C15 | H10 | 136.7° | 60.0° |
| H8 | C14 | C15 | H11 | 104.5° | 180.0° |
| H9 | C14 | C15 | H10 | 17.6° | 180.0° |
| H9 | C14 | C15 | H11 | 136.3° | 60.0° |
