I9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.23Å | |
| C | C1 | sing | 1.48Å | 1.48Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.77Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| C12 | N | sing | 1.46Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| O2 | C13 | sing | 1.34Å | 1.33Å | |
| C14 | O2 | sing | 1.45Å | 1.45Å | |
| O3 | C13 | doub | 1.21Å | 1.20Å | |
| O4 | S | doub | 1.42Å | 1.43Å | |
| S | O5 | doub | 1.42Å | 1.43Å | |
| C15 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| O6 | C15 | sing | 1.36Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 121.0° | 120.0° |
| O | C | C8 | 121.0° | 120.1° |
| C | C1 | C2 | 119.5° | 120.3° |
| C | C1 | C6 | 121.0° | 120.0° |
| C1 | C | C8 | 118.0° | 119.9° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 119.5° | 119.7° |
| C1 | C2 | H | 119.9° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.4° |
| C2 | C3 | H1 | 119.8° | 119.8° |
| C3 | C2 | H | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.6° | 120.4° |
| C3 | C4 | H2 | 119.7° | 119.8° |
| C4 | C3 | H1 | 119.9° | 119.8° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H3 | 120.0° | 120.1° |
| C5 | C4 | H2 | 119.7° | 119.8° |
| C1 | C6 | C5 | 119.5° | 119.7° |
| C1 | C6 | C7 | 120.9° | 120.0° |
| C5 | C6 | C7 | 119.5° | 120.3° |
| C6 | C5 | H3 | 120.0° | 120.0° |
| C6 | C7 | O1 | 120.8° | 120.0° |
| C6 | C7 | C9 | 118.0° | 119.9° |
| O1 | C7 | C9 | 121.1° | 120.0° |
| C | C8 | C9 | 120.9° | 120.0° |
| C | C8 | C16 | 119.3° | 120.2° |
| C8 | C9 | C7 | 121.1° | 120.1° |
| C8 | C9 | C10 | 119.0° | 119.7° |
| C9 | C8 | C16 | 119.7° | 119.8° |
| C7 | C9 | C10 | 119.8° | 120.2° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C9 | C10 | H4 | 119.5° | 120.0° |
| C10 | C11 | S | 118.9° | 119.8° |
| C10 | C11 | C15 | 120.1° | 120.4° |
| C11 | C10 | H4 | 119.5° | 120.0° |
| C11 | S | N | 107.8° | 107.2° |
| C11 | S | O4 | 108.1° | 106.4° |
| C11 | S | O5 | 106.6° | 106.4° |
| S | C11 | C15 | 120.9° | 119.8° |
| S | N | C12 | 121.9° | 120.0° |
| N | S | O4 | 106.9° | 106.4° |
| N | S | O5 | 107.3° | 106.4° |
| S | N | H5 | 106.3° | 120.0° |
| N | C12 | C13 | 111.5° | 109.5° |
| C12 | N | H5 | 106.3° | 120.0° |
| N | C12 | H7 | 108.9° | 109.5° |
| N | C12 | H6 | 109.0° | 109.5° |
| C12 | C13 | O2 | 110.6° | 120.0° |
| C12 | C13 | O3 | 125.4° | 120.0° |
| C13 | C12 | H7 | 109.0° | 109.5° |
| C13 | C12 | H6 | 109.0° | 109.5° |
| C13 | O2 | C14 | 116.5° | 117.0° |
| O2 | C13 | O3 | 124.0° | 120.0° |
| O2 | C14 | H8 | 109.5° | 109.5° |
| O2 | C14 | H10 | 109.4° | 109.5° |
| O2 | C14 | H9 | 109.5° | 109.5° |
| O4 | S | O5 | 119.6° | 123.2° |
| C11 | C15 | O6 | 121.7° | 119.9° |
| C11 | C15 | C16 | 119.3° | 120.3° |
| O6 | C15 | C16 | 118.9° | 119.9° |
| C15 | O6 | H11 | 109.5° | 114.0° |
| C15 | C16 | C8 | 120.8° | 119.9° |
| C15 | C16 | H12 | 119.6° | 120.0° |
| C8 | C16 | H12 | 119.7° | 120.1° |
| H8 | C14 | H10 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H10 | C14 | H9 | 109.5° | 109.5° |
| H7 | C12 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C8 | 179.7° | 180.0° |
| O | C | C1 | C2 | 3.3° | 0.0° |
| O | C | C1 | C6 | 179.0° | 180.0° |
| O | C | C8 | C9 | 179.8° | 180.0° |
| O | C | C8 | C16 | 3.2° | 0.5° |
| C | C1 | C2 | C6 | 177.7° | 180.0° |
| C | C1 | C2 | C3 | 177.6° | 180.0° |
| C | C1 | C6 | C5 | 177.8° | 180.0° |
| C | C1 | C6 | C7 | 0.3° | 0.0° |
| C1 | C | C8 | C9 | 0.6° | 0.0° |
| C1 | C | C8 | C16 | 176.5° | 179.5° |
| C | C1 | C2 | H | 2.4° | 0.1° |
| C1 | C2 | C3 | H | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 177.3° | 180.0° |
| C2 | C1 | C | C8 | 176.3° | 179.9° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | H3 | 179.4° | 179.9° |
| C4 | C3 | C2 | H | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.0° | 179.9° |
| C5 | C4 | C3 | H1 | 179.5° | 180.0° |
| C1 | C6 | C5 | C7 | 177.5° | 180.0° |
| C1 | C6 | C7 | O1 | 178.9° | 179.9° |
| C6 | C1 | C | C8 | 1.3° | 0.1° |
| C1 | C6 | C7 | C9 | 1.4° | 0.0° |
| C1 | C6 | C5 | H3 | 179.6° | 180.0° |
| C6 | C1 | C2 | H | 179.9° | 179.9° |
| C5 | C6 | C7 | O1 | 3.7° | 0.0° |
| C5 | C6 | C7 | C9 | 176.0° | 179.9° |
| C6 | C5 | C4 | H2 | 179.4° | 179.9° |
| C6 | C7 | O1 | C9 | 179.7° | 179.9° |
| C6 | C7 | C9 | C8 | 2.1° | 0.0° |
| C6 | C7 | C9 | C10 | 174.0° | 180.0° |
| C7 | C6 | C5 | H3 | 3.0° | 0.0° |
| O1 | C7 | C9 | C8 | 178.1° | 179.9° |
| O1 | C7 | C9 | C10 | 5.7° | 0.1° |
| C | C8 | C9 | C16 | 177.1° | 179.5° |
| C | C8 | C9 | C7 | 1.2° | 0.0° |
| C | C8 | C9 | C10 | 175.0° | 180.0° |
| C | C8 | C16 | C15 | 175.5° | 179.7° |
| C | C8 | C16 | H12 | 4.5° | 0.2° |
| C8 | C9 | C7 | C10 | 176.2° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C16 | C15 | 1.6° | 0.8° |
| C8 | C9 | C10 | H4 | 179.9° | 179.7° |
| C9 | C8 | C16 | H12 | 178.4° | 179.7° |
| C7 | C9 | C10 | C11 | 176.2° | 180.0° |
| C7 | C9 | C8 | C16 | 178.2° | 179.5° |
| C7 | C9 | C10 | H4 | 3.8° | 0.2° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | S | 175.3° | 179.8° |
| C9 | C10 | C11 | C15 | 2.6° | 0.3° |
| C10 | C9 | C8 | C16 | 2.0° | 0.5° |
| C10 | C11 | S | C15 | 177.8° | 179.9° |
| C10 | C11 | S | N | 105.9° | 115.6° |
| C10 | C11 | S | O4 | 9.3° | 2.0° |
| C10 | C11 | S | O5 | 139.1° | 130.9° |
| C10 | C11 | C15 | O6 | 173.9° | 180.0° |
| C10 | C11 | C15 | C16 | 2.9° | 0.0° |
| C11 | S | N | O4 | 116.0° | 113.5° |
| C11 | S | N | O5 | 114.5° | 113.5° |
| C11 | S | N | C12 | 93.2° | 64.3° |
| C11 | S | O4 | O5 | 122.1° | 122.9° |
| S | C11 | C15 | O6 | 8.3° | 0.1° |
| S | C11 | C15 | C16 | 174.8° | 180.0° |
| S | C11 | C10 | H4 | 4.7° | 0.1° |
| C11 | S | N | H5 | 28.5° | 115.7° |
| S | N | C12 | H5 | 121.7° | 179.9° |
| S | N | C12 | C13 | 114.8° | 164.2° |
| N | S | O4 | O5 | 122.0° | 123.0° |
| N | S | C11 | C15 | 71.9° | 64.3° |
| S | N | C12 | H7 | 124.9° | 44.2° |
| S | N | C12 | H6 | 5.5° | 75.8° |
| N | C12 | C13 | H7 | 120.3° | 120.0° |
| N | C12 | C13 | H6 | 120.3° | 120.0° |
| N | C12 | C13 | O2 | 103.0° | 180.0° |
| N | C12 | C13 | O3 | 76.6° | 0.0° |
| C12 | N | S | O4 | 150.7° | 49.2° |
| C12 | N | S | O5 | 21.2° | 177.8° |
| N | C12 | H7 | H6 | 119.1° | 120.0° |
| C12 | C13 | O2 | O3 | 179.6° | 180.0° |
| C12 | C13 | O2 | C14 | 178.7° | 180.0° |
| C13 | C12 | N | H5 | 7.0° | 15.8° |
| C13 | C12 | H7 | H6 | 119.1° | 120.0° |
| C13 | O2 | C14 | H8 | 180.0° | 60.0° |
| C13 | O2 | C14 | H10 | 60.0° | 60.0° |
| C13 | O2 | C14 | H9 | 60.0° | 180.0° |
| O2 | C13 | C12 | H7 | 136.8° | 60.0° |
| O2 | C13 | C12 | H6 | 17.3° | 60.0° |
| C14 | O2 | C13 | O3 | 1.0° | 0.0° |
| O2 | C14 | H8 | H10 | 120.0° | 120.0° |
| O2 | C14 | H8 | H9 | 120.0° | 120.0° |
| O2 | C14 | H10 | H9 | 120.0° | 120.0° |
| O3 | C13 | C12 | H7 | 43.6° | 120.0° |
| O3 | C13 | C12 | H6 | 163.1° | 120.0° |
| O4 | S | C11 | C15 | 172.9° | 177.9° |
| O4 | S | N | H5 | 87.6° | 130.7° |
| O5 | S | C11 | C15 | 43.1° | 49.2° |
| O5 | S | N | H5 | 143.0° | 2.2° |
| C11 | C15 | O6 | C16 | 176.9° | 180.0° |
| C11 | C15 | C16 | C8 | 0.9° | 0.5° |
| C15 | C11 | C10 | H4 | 177.4° | 180.0° |
| C11 | C15 | C16 | H12 | 179.1° | 180.0° |
| C11 | C15 | O6 | H11 | 12.1° | 85.5° |
| O6 | C15 | C16 | C8 | 176.1° | 179.5° |
| O6 | C15 | C16 | H12 | 3.9° | 0.0° |
| C15 | C16 | C8 | H12 | 180.0° | 179.5° |
| C16 | C15 | O6 | H11 | 164.8° | 94.5° |
| H8 | C14 | H10 | H9 | 120.0° | 120.0° |
| H5 | N | C12 | H7 | 113.3° | 135.8° |
| H5 | N | C12 | H6 | 127.3° | 104.3° |
| H3 | C5 | C4 | H2 | 0.6° | 0.1° |
| H2 | C4 | C3 | H1 | 0.5° | 0.1° |
| H1 | C3 | C2 | H | 0.1° | 0.1° |
