45I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | O17 | sing | 1.35Å | 1.30Å | |
| C17 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.48Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.68Å | |
| C7 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| S1 | O6 | doub | 1.42Å | 1.44Å | |
| S1 | N7 | sing | 1.66Å | 1.57Å | |
| S1 | O5 | doub | 1.42Å | 1.41Å | |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | S13 | sing | 1.76Å | 1.64Å | |
| S13 | O15 | doub | 1.42Å | 1.42Å | |
| S13 | O14 | doub | 1.42Å | 1.45Å | |
| S13 | N16 | sing | 1.66Å | 1.60Å | |
| N16 | C19 | sing | 1.46Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N7 | H7A | sing | 0.97Å | 1.00Å | |
| N7 | H7B | sing | 0.97Å | 1.00Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | O17 | 120.1° | 120.0° |
| O18 | C17 | C10 | 123.9° | 120.0° |
| O17 | C17 | C10 | 115.8° | 120.0° |
| C17 | O17 | H17 | 109.5° | 117.0° |
| C17 | C10 | C9 | 119.1° | 120.2° |
| C17 | C10 | C11 | 122.2° | 120.2° |
| C9 | C10 | C11 | 118.5° | 119.7° |
| C10 | C9 | C8 | 121.3° | 119.9° |
| C10 | C9 | H9 | 119.3° | 120.0° |
| C10 | C11 | C12 | 118.2° | 119.9° |
| C10 | C11 | S13 | 120.8° | 120.1° |
| C9 | C8 | C7 | 121.9° | 120.1° |
| C8 | C9 | H9 | 119.4° | 120.1° |
| C9 | C8 | H8 | 119.1° | 119.9° |
| C8 | C7 | S1 | 124.7° | 119.8° |
| C8 | C7 | C12 | 116.9° | 120.3° |
| C7 | C8 | H8 | 119.0° | 120.0° |
| S1 | C7 | C12 | 118.4° | 119.8° |
| C7 | S1 | O6 | 108.0° | 106.4° |
| C7 | S1 | N7 | 108.6° | 107.3° |
| C7 | S1 | O5 | 107.9° | 106.4° |
| C7 | C12 | C11 | 123.1° | 120.1° |
| C7 | C12 | H12 | 118.4° | 119.9° |
| O6 | S1 | N7 | 109.8° | 106.4° |
| O6 | S1 | O5 | 114.9° | 123.1° |
| N7 | S1 | O5 | 107.4° | 106.4° |
| S1 | N7 | H7A | 109.5° | 120.0° |
| S1 | N7 | H7B | 109.5° | 120.0° |
| C12 | C11 | S13 | 120.8° | 120.1° |
| C11 | C12 | H12 | 118.5° | 120.0° |
| C11 | S13 | O15 | 110.2° | 106.4° |
| C11 | S13 | O14 | 118.6° | 106.4° |
| C11 | S13 | N16 | 106.2° | 107.2° |
| O15 | S13 | O14 | 117.2° | 123.2° |
| O15 | S13 | N16 | 104.3° | 106.4° |
| O14 | S13 | N16 | 97.7° | 106.4° |
| S13 | N16 | C19 | 119.7° | 120.0° |
| S13 | N16 | H16 | 106.9° | 120.0° |
| N16 | C19 | C20 | 112.2° | 109.4° |
| C19 | N16 | H16 | 106.8° | 120.0° |
| N16 | C19 | H191 | 108.8° | 109.5° |
| N16 | C19 | H192 | 108.8° | 109.4° |
| C19 | C20 | C21 | 111.2° | 109.4° |
| C20 | C19 | H191 | 108.7° | 109.5° |
| C20 | C19 | H192 | 108.8° | 109.5° |
| C19 | C20 | H201 | 109.1° | 109.5° |
| C19 | C20 | H202 | 109.0° | 109.5° |
| C20 | C21 | C26 | 119.7° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C21 | C20 | H201 | 109.0° | 109.5° |
| C21 | C20 | H202 | 109.0° | 109.4° |
| C26 | C21 | C22 | 120.6° | 120.0° |
| C21 | C26 | C25 | 119.6° | 120.0° |
| C21 | C26 | H26 | 120.2° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C26 | C25 | C24 | 120.1° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C24 | C23 | 120.0° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.1° |
| C24 | C23 | C22 | 119.8° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| H7A | N7 | H7B | 109.5° | 120.0° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | O17 | C10 | 175.7° | 179.7° |
| O18 | C17 | C10 | C9 | 108.7° | 173.5° |
| O18 | C17 | C10 | C11 | 76.2° | 6.8° |
| O18 | C17 | O17 | H17 | 0.0° | 0.0° |
| O17 | C17 | C10 | C9 | 75.8° | 6.8° |
| O17 | C17 | C10 | C11 | 99.3° | 172.9° |
| C17 | C10 | C9 | C11 | 175.2° | 179.7° |
| C17 | C10 | C9 | C8 | 178.3° | 180.0° |
| C17 | C10 | C11 | C12 | 178.8° | 179.7° |
| C17 | C10 | C11 | S13 | 6.1° | 0.1° |
| C10 | C17 | O17 | H17 | 175.6° | 179.7° |
| C17 | C10 | C9 | H9 | 1.6° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.2° | 0.0° |
| C9 | C10 | C11 | C12 | 3.8° | 0.5° |
| C9 | C10 | C11 | S13 | 178.8° | 179.7° |
| C10 | C9 | C8 | H8 | 178.9° | 180.0° |
| C11 | C10 | C9 | C8 | 3.1° | 0.3° |
| C10 | C11 | C12 | C7 | 2.6° | 0.5° |
| C10 | C11 | C12 | S13 | 175.0° | 179.8° |
| C10 | C11 | S13 | O15 | 160.5° | 176.1° |
| C10 | C11 | S13 | O14 | 60.5° | 51.0° |
| C10 | C11 | S13 | N16 | 48.0° | 62.6° |
| C11 | C10 | C9 | H9 | 176.9° | 179.8° |
| C10 | C11 | C12 | H12 | 177.4° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | S1 | 179.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.1° |
| C8 | C7 | S1 | C12 | 178.8° | 179.9° |
| C8 | C7 | S1 | O6 | 128.9° | 23.6° |
| C8 | C7 | S1 | N7 | 9.8° | 89.9° |
| C8 | C7 | S1 | O5 | 106.4° | 156.5° |
| C8 | C7 | C12 | C11 | 0.6° | 0.2° |
| C7 | C8 | C9 | H9 | 178.8° | 179.9° |
| C8 | C7 | C12 | H12 | 179.4° | 179.9° |
| C7 | S1 | O6 | N7 | 118.3° | 114.1° |
| C7 | S1 | O6 | O5 | 120.5° | 122.9° |
| C7 | S1 | N7 | O5 | 116.5° | 113.6° |
| S1 | C7 | C12 | C11 | 178.3° | 179.7° |
| S1 | C7 | C8 | H8 | 0.9° | 0.1° |
| S1 | C7 | C12 | H12 | 1.7° | 0.1° |
| C7 | S1 | N7 | H7A | 180.0° | 0.0° |
| C7 | S1 | N7 | H7B | 60.0° | 180.0° |
| C12 | C7 | S1 | O6 | 49.9° | 156.5° |
| C12 | C7 | S1 | N7 | 169.0° | 89.9° |
| C12 | C7 | S1 | O5 | 74.8° | 23.6° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C7 | C12 | C11 | S13 | 177.6° | 179.7° |
| C12 | C7 | C8 | H8 | 179.8° | 180.0° |
| O6 | S1 | N7 | O5 | 125.6° | 132.9° |
| O6 | S1 | N7 | H7A | 62.1° | 113.6° |
| O6 | S1 | N7 | H7B | 57.9° | 66.5° |
| S1 | N7 | H7A | H7B | 120.0° | 180.0° |
| O5 | S1 | N7 | H7A | 63.5° | 113.5° |
| O5 | S1 | N7 | H7B | 176.5° | 66.4° |
| C12 | C11 | S13 | O15 | 14.5° | 3.7° |
| C12 | C11 | S13 | O14 | 124.6° | 129.3° |
| C12 | C11 | S13 | N16 | 126.9° | 117.2° |
| C11 | S13 | O15 | O14 | 139.7° | 123.0° |
| C11 | S13 | O15 | N16 | 113.7° | 114.1° |
| C11 | S13 | O14 | N16 | 113.3° | 114.1° |
| C11 | S13 | N16 | C19 | 67.2° | 64.7° |
| S13 | C11 | C12 | H12 | 2.4° | 0.1° |
| C11 | S13 | N16 | H16 | 54.2° | 115.3° |
| O15 | S13 | O14 | N16 | 110.5° | 122.9° |
| O15 | S13 | N16 | C19 | 49.2° | 48.9° |
| O15 | S13 | N16 | H16 | 170.7° | 131.2° |
| O14 | S13 | N16 | C19 | 170.0° | 178.2° |
| O14 | S13 | N16 | H16 | 68.6° | 1.7° |
| S13 | N16 | C19 | H16 | 121.4° | 179.9° |
| S13 | N16 | C19 | C20 | 164.5° | 164.3° |
| S13 | N16 | C19 | H191 | 75.1° | 75.7° |
| S13 | N16 | C19 | H192 | 44.1° | 44.4° |
| N16 | C19 | C20 | H191 | 120.4° | 120.0° |
| N16 | C19 | C20 | H192 | 120.4° | 120.0° |
| N16 | C19 | C20 | C21 | 75.8° | 180.0° |
| N16 | C19 | H191 | H192 | 118.8° | 120.0° |
| N16 | C19 | C20 | H201 | 163.9° | 60.0° |
| N16 | C19 | C20 | H202 | 44.5° | 60.0° |
| C19 | C20 | C21 | H201 | 120.3° | 120.0° |
| C19 | C20 | C21 | H202 | 120.3° | 120.0° |
| C19 | C20 | C21 | C26 | 89.2° | 90.0° |
| C19 | C20 | C21 | C22 | 91.8° | 90.3° |
| C20 | C19 | N16 | H16 | 43.0° | 15.7° |
| C20 | C19 | H191 | H192 | 118.7° | 120.1° |
| C19 | C20 | H201 | H202 | 119.2° | 120.1° |
| C20 | C21 | C26 | C22 | 179.0° | 179.7° |
| C20 | C21 | C26 | C25 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 180.0° | 179.8° |
| C21 | C20 | C19 | H191 | 44.6° | 60.0° |
| C21 | C20 | C19 | H192 | 163.8° | 60.0° |
| C21 | C20 | H201 | H202 | 119.2° | 120.0° |
| C20 | C21 | C26 | H26 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 0.0° | 0.1° |
| C21 | C26 | C25 | H26 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 1.1° | 0.0° |
| C26 | C21 | C22 | C23 | 1.0° | 0.6° |
| C26 | C21 | C20 | H201 | 31.1° | 30.0° |
| C26 | C21 | C20 | H202 | 150.6° | 150.0° |
| C26 | C21 | C22 | H22 | 179.1° | 179.8° |
| C21 | C26 | C25 | H25 | 178.9° | 180.0° |
| C22 | C21 | C26 | C25 | 1.0° | 0.3° |
| C21 | C22 | C23 | C24 | 1.1° | 0.5° |
| C21 | C22 | C23 | H22 | 180.0° | 179.6° |
| C22 | C21 | C20 | H201 | 147.9° | 149.7° |
| C22 | C21 | C20 | H202 | 28.5° | 29.7° |
| C22 | C21 | C26 | H26 | 179.0° | 179.7° |
| C21 | C22 | C23 | H23 | 178.9° | 179.7° |
| C26 | C25 | C24 | H25 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 1.3° | 0.0° |
| C26 | C25 | C24 | H24 | 178.7° | 180.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 1.2° | 0.2° |
| C24 | C25 | C26 | H26 | 178.9° | 180.0° |
| C25 | C24 | C23 | H23 | 178.7° | 180.0° |
| C24 | C23 | C22 | H23 | 180.0° | 179.8° |
| C24 | C23 | C22 | H22 | 178.9° | 179.8° |
| C23 | C24 | C25 | H25 | 178.7° | 180.0° |
| C22 | C23 | C24 | H24 | 178.7° | 179.7° |
| H9 | C9 | C8 | H8 | 1.1° | 0.0° |
| H16 | N16 | C19 | H191 | 163.4° | 104.3° |
| H16 | N16 | C19 | H192 | 77.4° | 135.7° |
| H191 | C19 | C20 | H201 | 75.7° | 180.0° |
| H191 | C19 | C20 | H202 | 164.8° | 60.0° |
| H192 | C19 | C20 | H201 | 43.5° | 59.9° |
| H192 | C19 | C20 | H202 | 76.0° | 180.0° |
| H26 | C26 | C25 | H25 | 1.1° | 0.0° |
| H22 | C22 | C23 | H23 | 1.1° | 0.0° |
| H25 | C25 | C24 | H24 | 1.3° | 0.0° |
| H24 | C24 | C23 | H23 | 1.3° | 0.0° |
