I99
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 | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | 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 | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.78Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| N | C12 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| O2 | C14 | sing | 1.34Å | 1.32Å | |
| O3 | C14 | doub | 1.21Å | 1.22Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | N | sing | 1.47Å | 1.48Å | |
| O4 | S | doub | 1.42Å | 1.43Å | |
| S | O5 | doub | 1.42Å | 1.43Å | |
| C18 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| O6 | C18 | sing | 1.36Å | 1.36Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | H15 | sing | 0.97Å | 0.95Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| 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° | 120.1° |
| O | C | C8 | 121.1° | 120.1° |
| C | C1 | C2 | 119.4° | 120.3° |
| C | C1 | C6 | 121.0° | 120.0° |
| C1 | C | C8 | 117.9° | 119.9° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 119.4° | 119.7° |
| C1 | C2 | H | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.5° | 120.4° |
| C2 | C3 | H1 | 119.7° | 119.8° |
| C3 | C2 | H | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.5° |
| C3 | C4 | H2 | 119.8° | 119.7° |
| C4 | C3 | H1 | 119.8° | 119.8° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C4 | H2 | 119.8° | 119.8° |
| C1 | C6 | C5 | 119.4° | 119.6° |
| C1 | C6 | C7 | 121.0° | 120.1° |
| C5 | C6 | C7 | 119.5° | 120.3° |
| C6 | C5 | H3 | 119.9° | 120.1° |
| C6 | C7 | O1 | 121.0° | 120.0° |
| C6 | C7 | C9 | 118.0° | 120.0° |
| O1 | C7 | C9 | 121.0° | 120.0° |
| C | C8 | C9 | 120.9° | 120.0° |
| C | C8 | C19 | 119.4° | 120.2° |
| C8 | C9 | C7 | 121.2° | 120.0° |
| C8 | C9 | C10 | 119.1° | 119.8° |
| C9 | C8 | C19 | 119.7° | 119.7° |
| C7 | C9 | C10 | 119.6° | 120.2° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H4 | 119.6° | 120.0° |
| C10 | C11 | S | 117.6° | 119.8° |
| C10 | C11 | C18 | 120.6° | 120.4° |
| C11 | C10 | H4 | 119.6° | 120.0° |
| C11 | S | N | 107.6° | 107.2° |
| C11 | S | O4 | 107.2° | 106.4° |
| C11 | S | O5 | 108.0° | 106.5° |
| S | C11 | C18 | 121.8° | 119.8° |
| S | N | C12 | 116.2° | 120.6° |
| S | N | C17 | 115.9° | 120.6° |
| N | S | O4 | 106.8° | 106.4° |
| N | S | O5 | 106.8° | 106.4° |
| N | C12 | C13 | 109.9° | 108.5° |
| C12 | N | C17 | 113.0° | 118.7° |
| N | C12 | H5 | 109.4° | 109.6° |
| N | C12 | H6 | 109.3° | 109.6° |
| C12 | C13 | C14 | 110.6° | 109.4° |
| C12 | C13 | C15 | 107.7° | 109.2° |
| C12 | C13 | H7 | 109.2° | 109.6° |
| C13 | C12 | H5 | 109.4° | 109.7° |
| C13 | C12 | H6 | 109.4° | 109.7° |
| C13 | C14 | O2 | 113.5° | 120.0° |
| C13 | C14 | O3 | 122.7° | 120.0° |
| C14 | C13 | C15 | 110.9° | 109.5° |
| C14 | C13 | H7 | 109.4° | 109.5° |
| O2 | C14 | O3 | 123.8° | 120.0° |
| C14 | O2 | H8 | 109.5° | 117.0° |
| C13 | C15 | C16 | 111.8° | 109.6° |
| C13 | C15 | H9 | 108.9° | 109.5° |
| C13 | C15 | H10 | 108.9° | 109.5° |
| C15 | C13 | H7 | 109.2° | 109.5° |
| C15 | C16 | C17 | 110.9° | 109.3° |
| C15 | C16 | H11 | 109.1° | 109.5° |
| C15 | C16 | H12 | 109.1° | 109.5° |
| C16 | C15 | H9 | 108.9° | 109.4° |
| C16 | C15 | H10 | 108.9° | 109.4° |
| C16 | C17 | N | 110.0° | 108.8° |
| C16 | C17 | H13 | 109.3° | 109.6° |
| C16 | C17 | H14 | 109.3° | 109.7° |
| C17 | C16 | H11 | 109.1° | 109.5° |
| C17 | C16 | H12 | 109.1° | 109.5° |
| N | C17 | H13 | 109.3° | 109.5° |
| N | C17 | H14 | 109.4° | 109.5° |
| O4 | S | O5 | 119.9° | 123.1° |
| C11 | C18 | O6 | 122.4° | 119.8° |
| C11 | C18 | C19 | 119.0° | 120.3° |
| O6 | C18 | C19 | 118.5° | 119.9° |
| C18 | O6 | H15 | 109.5° | 113.9° |
| C18 | C19 | C8 | 120.8° | 119.8° |
| C18 | C19 | H16 | 119.6° | 120.1° |
| C8 | C19 | H16 | 119.6° | 120.1° |
| H13 | C17 | H14 | 109.5° | 109.6° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C8 | 179.4° | 180.0° |
| O | C | C1 | C2 | 7.0° | 0.0° |
| O | C | C1 | C6 | 177.0° | 179.4° |
| O | C | C8 | C9 | 176.8° | 180.0° |
| O | C | C8 | C19 | 7.0° | 0.2° |
| C | C1 | C2 | C6 | 176.1° | 179.4° |
| C | C1 | C2 | C3 | 175.6° | 178.9° |
| C | C1 | C6 | C5 | 176.1° | 179.7° |
| C | C1 | C6 | C7 | 0.0° | 0.9° |
| C1 | C | C8 | C9 | 2.6° | 0.1° |
| C1 | C | C8 | C19 | 173.6° | 179.7° |
| C | C1 | C2 | H | 4.4° | 0.1° |
| C1 | C2 | C3 | H | 180.0° | 178.9° |
| C1 | C2 | C3 | C4 | 0.8° | 1.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.4° |
| C2 | C1 | C6 | C7 | 176.0° | 179.7° |
| C2 | C1 | C | C8 | 173.6° | 180.0° |
| C1 | C2 | C3 | H1 | 179.2° | 179.7° |
| C2 | C3 | C4 | H1 | 180.0° | 179.2° |
| C2 | C3 | C4 | C5 | 0.5° | 0.8° |
| C3 | C2 | C1 | C6 | 0.5° | 0.5° |
| C2 | C3 | C4 | H2 | 179.5° | 179.2° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C4 | C3 | C2 | H | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 175.7° | 180.0° |
| C5 | C4 | C3 | H1 | 179.5° | 179.9° |
| C1 | C6 | C5 | C7 | 176.2° | 179.4° |
| C1 | C6 | C7 | O1 | 177.6° | 179.4° |
| C6 | C1 | C | C8 | 2.4° | 0.6° |
| C1 | C6 | C7 | C9 | 2.2° | 0.5° |
| C1 | C6 | C5 | H3 | 179.5° | 179.4° |
| C6 | C1 | C2 | H | 179.5° | 179.4° |
| C5 | C6 | C7 | O1 | 6.3° | 0.0° |
| C5 | C6 | C7 | C9 | 173.9° | 179.9° |
| C6 | C5 | C4 | H2 | 179.8° | 179.9° |
| C6 | C7 | O1 | C9 | 179.9° | 179.9° |
| C6 | C7 | C9 | C8 | 2.1° | 0.0° |
| C6 | C7 | C9 | C10 | 174.4° | 179.7° |
| C7 | C6 | C5 | H3 | 4.3° | 0.0° |
| O1 | C7 | C9 | C8 | 177.8° | 180.0° |
| O1 | C7 | C9 | C10 | 5.8° | 0.3° |
| C | C8 | C9 | C19 | 176.2° | 179.8° |
| C | C8 | C9 | C7 | 0.4° | 0.3° |
| C | C8 | C9 | C10 | 176.8° | 180.0° |
| C | C8 | C19 | C18 | 175.8° | 179.7° |
| C | C8 | C19 | H16 | 4.2° | 0.2° |
| C8 | C9 | C7 | C10 | 176.5° | 179.7° |
| C8 | C9 | C10 | C11 | 0.8° | 0.5° |
| C9 | C8 | C19 | C18 | 0.5° | 0.0° |
| C9 | C8 | C19 | H16 | 179.5° | 180.0° |
| C8 | C9 | C10 | H4 | 179.2° | 179.7° |
| C7 | C9 | C10 | C11 | 175.7° | 179.8° |
| C7 | C9 | C8 | C19 | 175.9° | 179.9° |
| C7 | C9 | C10 | H4 | 4.3° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | S | 178.4° | 179.7° |
| C9 | C10 | C11 | C18 | 0.1° | 0.5° |
| C10 | C9 | C8 | C19 | 0.6° | 0.2° |
| C10 | C11 | S | C18 | 178.5° | 179.7° |
| C10 | C11 | S | N | 85.0° | 114.8° |
| C10 | C11 | S | O4 | 29.6° | 131.7° |
| C10 | C11 | S | O5 | 160.0° | 1.2° |
| C10 | C11 | C18 | O6 | 175.7° | 179.8° |
| C10 | C11 | C18 | C19 | 1.2° | 0.3° |
| C11 | S | N | O4 | 114.8° | 113.5° |
| C11 | S | N | O5 | 115.8° | 113.6° |
| C11 | S | N | C12 | 63.9° | 90.0° |
| C11 | S | N | C17 | 72.4° | 89.8° |
| C11 | S | O4 | O5 | 123.4° | 123.0° |
| S | C11 | C18 | O6 | 5.8° | 0.1° |
| S | C11 | C18 | C19 | 177.2° | 180.0° |
| S | C11 | C10 | H4 | 1.6° | 0.0° |
| S | N | C12 | C17 | 137.5° | 179.7° |
| S | N | C12 | C13 | 161.1° | 126.3° |
| S | N | C17 | C16 | 164.3° | 126.4° |
| N | S | O4 | O5 | 121.5° | 122.9° |
| N | S | C11 | C18 | 96.5° | 65.0° |
| S | N | C17 | H13 | 75.7° | 6.6° |
| S | N | C17 | H14 | 44.2° | 113.7° |
| S | N | C12 | H5 | 78.8° | 113.8° |
| S | N | C12 | H6 | 41.1° | 6.6° |
| N | C12 | C13 | H5 | 120.1° | 119.7° |
| N | C12 | C13 | H6 | 120.0° | 119.7° |
| N | C12 | C13 | C14 | 179.7° | 174.7° |
| N | C12 | C13 | C15 | 58.5° | 54.9° |
| C12 | N | C17 | C16 | 58.1° | 53.9° |
| C12 | N | S | O4 | 178.7° | 23.5° |
| C12 | N | S | O5 | 51.9° | 156.4° |
| C12 | N | C17 | H13 | 62.0° | 173.7° |
| C12 | N | C17 | H14 | 178.2° | 66.1° |
| N | C12 | C13 | H7 | 59.9° | 65.1° |
| N | C12 | H5 | H6 | 119.8° | 120.3° |
| C12 | C13 | C14 | C15 | 119.3° | 119.7° |
| C12 | C13 | C14 | H7 | 120.2° | 120.2° |
| C12 | C13 | C14 | O2 | 160.7° | 179.7° |
| C12 | C13 | C14 | O3 | 20.2° | 0.3° |
| C12 | C13 | C15 | H7 | 118.4° | 120.1° |
| C12 | C13 | C15 | C16 | 56.6° | 61.5° |
| C13 | C12 | N | C17 | 61.3° | 53.9° |
| C12 | C13 | C15 | H9 | 63.8° | 178.5° |
| C12 | C13 | C15 | H10 | 176.9° | 58.5° |
| C13 | C12 | H5 | H6 | 119.8° | 120.6° |
| C13 | C14 | O2 | O3 | 179.1° | 179.9° |
| C14 | C13 | C15 | H7 | 120.6° | 120.1° |
| C14 | C13 | C15 | C16 | 177.6° | 178.7° |
| C14 | C13 | C15 | H9 | 57.3° | 58.6° |
| C14 | C13 | C15 | H10 | 62.1° | 61.3° |
| C13 | C14 | O2 | H8 | 179.0° | 180.0° |
| C14 | C13 | C12 | H5 | 59.7° | 55.0° |
| C14 | C13 | C12 | H6 | 60.2° | 65.6° |
| O2 | C14 | C13 | C15 | 80.0° | 60.1° |
| O2 | C14 | C13 | H7 | 40.5° | 60.0° |
| O3 | C14 | C13 | C15 | 99.1° | 120.0° |
| O3 | C14 | C13 | H7 | 140.5° | 119.9° |
| O3 | C14 | O2 | H8 | 0.0° | 0.0° |
| C13 | C15 | C16 | H9 | 120.3° | 120.0° |
| C13 | C15 | C16 | H10 | 120.4° | 120.0° |
| C13 | C15 | C16 | C17 | 55.2° | 61.4° |
| C13 | C15 | C16 | H11 | 175.4° | 58.6° |
| C13 | C15 | C16 | H12 | 65.0° | 178.6° |
| C13 | C15 | H9 | H10 | 119.0° | 120.0° |
| C15 | C13 | C12 | H5 | 61.6° | 64.9° |
| C15 | C13 | C12 | H6 | 178.5° | 174.6° |
| C15 | C16 | C17 | H11 | 120.2° | 119.9° |
| C15 | C16 | C17 | H12 | 120.2° | 120.0° |
| C15 | C16 | C17 | N | 53.7° | 54.6° |
| C15 | C16 | C17 | H13 | 66.3° | 174.4° |
| C15 | C16 | C17 | H14 | 173.8° | 65.2° |
| C15 | C16 | H11 | H12 | 119.4° | 120.1° |
| C16 | C15 | H9 | H10 | 118.9° | 119.9° |
| C16 | C15 | C13 | H7 | 61.8° | 58.6° |
| C16 | C17 | N | H13 | 120.1° | 119.8° |
| C16 | C17 | N | H14 | 120.1° | 119.9° |
| C16 | C17 | H13 | H14 | 119.7° | 120.5° |
| C17 | C16 | H11 | H12 | 119.3° | 120.0° |
| C17 | C16 | C15 | H9 | 65.2° | 178.6° |
| C17 | C16 | C15 | H10 | 175.5° | 58.7° |
| C17 | N | S | O4 | 42.4° | 156.7° |
| C17 | N | S | O5 | 171.8° | 23.8° |
| N | C17 | H13 | H14 | 119.8° | 120.2° |
| N | C17 | C16 | H11 | 173.9° | 65.3° |
| N | C17 | C16 | H12 | 66.5° | 174.6° |
| C17 | N | C12 | H5 | 58.7° | 65.9° |
| C17 | N | C12 | H6 | 178.6° | 173.7° |
| O4 | S | C11 | C18 | 148.9° | 48.6° |
| O5 | S | C11 | C18 | 18.5° | 178.5° |
| C11 | C18 | O6 | C19 | 177.0° | 180.0° |
| C11 | C18 | C19 | C8 | 1.4° | 0.0° |
| C11 | C18 | O6 | H15 | 14.9° | 90.1° |
| C11 | C18 | C19 | H16 | 178.6° | 180.0° |
| C18 | C11 | C10 | H4 | 179.9° | 179.7° |
| O6 | C18 | C19 | C8 | 175.6° | 179.9° |
| O6 | C18 | C19 | H16 | 4.4° | 0.0° |
| C18 | C19 | C8 | H16 | 180.0° | 179.9° |
| C19 | C18 | O6 | H15 | 168.1° | 89.9° |
| H13 | C17 | C16 | H11 | 53.9° | 54.4° |
| H13 | C17 | C16 | H12 | 173.4° | 65.6° |
| H14 | C17 | C16 | H11 | 65.9° | 174.9° |
| H14 | C17 | C16 | H12 | 53.6° | 54.8° |
| H11 | C16 | C15 | H9 | 55.0° | 61.5° |
| H11 | C16 | C15 | H10 | 64.3° | 178.6° |
| H12 | C16 | C15 | H9 | 174.6° | 58.6° |
| H12 | C16 | C15 | H10 | 55.3° | 61.3° |
| H9 | C15 | C13 | H7 | 177.9° | 61.5° |
| H10 | C15 | C13 | H7 | 58.5° | 178.6° |
| H7 | C13 | C12 | H5 | 180.0° | 175.2° |
| H7 | C13 | C12 | H6 | 60.1° | 54.6° |
| H3 | C5 | C4 | H2 | 0.2° | 0.0° |
| H2 | C4 | C3 | H1 | 0.5° | 0.0° |
| H1 | C3 | C2 | H | 0.8° | 0.7° |
