I1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C22 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C24 | sing | 1.51Å | 1.51Å | |
| O8 | C9 | sing | 1.35Å | 1.42Å | |
| O8 | C17 | sing | 1.45Å | 1.45Å | |
| C9 | N10 | sing | 1.35Å | 1.33Å | |
| C9 | O12 | doub | 1.22Å | 1.19Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| C11 | P13 | sing | 1.82Å | 1.82Å | |
| C11 | C24 | sing | 1.53Å | 1.51Å | |
| P13 | O1P | sing | 1.61Å | 1.65Å | |
| P13 | O2P | doub | 1.48Å | 1.41Å | |
| P13 | O3P | sing | 1.61Å | 1.45Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O1P | HO1P | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C6 | 120.3° | 120.0° |
| C4 | C5 | C22 | 118.3° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C4 | C6 | C7 | 122.3° | 120.0° |
| C6 | C4 | H4 | 119.9° | 120.0° |
| C4 | C6 | H6 | 118.8° | 120.0° |
| C5 | C22 | C23 | 121.4° | 120.0° |
| C22 | C5 | H5 | 120.8° | 120.0° |
| C5 | C22 | H22 | 119.3° | 120.0° |
| C6 | C7 | C23 | 117.6° | 120.0° |
| C6 | C7 | C24 | 119.8° | 119.9° |
| C7 | C6 | H6 | 118.9° | 120.0° |
| C23 | C7 | C24 | 122.6° | 120.0° |
| C7 | C23 | C22 | 120.0° | 120.0° |
| C7 | C23 | H23 | 120.0° | 120.0° |
| C7 | C24 | C11 | 114.0° | 109.4° |
| C7 | C24 | H24 | 108.0° | 109.4° |
| C7 | C24 | H24A | 108.0° | 109.5° |
| C9 | O8 | C17 | 114.6° | 117.0° |
| O8 | C9 | N10 | 118.4° | 120.0° |
| O8 | C9 | O12 | 114.4° | 120.0° |
| O8 | C17 | C18 | 114.4° | 109.4° |
| O8 | C17 | H17 | 107.9° | 109.5° |
| O8 | C17 | H17A | 107.9° | 109.4° |
| N10 | C9 | O12 | 127.3° | 120.0° |
| C9 | N10 | C11 | 120.1° | 120.0° |
| C9 | N10 | HN10 | 119.9° | 120.0° |
| N10 | C11 | P13 | 108.5° | 109.5° |
| N10 | C11 | C24 | 109.8° | 109.4° |
| C11 | N10 | HN10 | 120.0° | 120.0° |
| N10 | C11 | H11 | 109.2° | 109.4° |
| P13 | C11 | C24 | 107.3° | 109.5° |
| C11 | P13 | O1P | 96.1° | 109.5° |
| C11 | P13 | O2P | 110.8° | 109.4° |
| C11 | P13 | O3P | 113.8° | 109.5° |
| P13 | C11 | H11 | 111.6° | 109.5° |
| C24 | C11 | H11 | 110.4° | 109.5° |
| C11 | C24 | H24 | 108.0° | 109.5° |
| C11 | C24 | H24A | 108.0° | 109.5° |
| O1P | P13 | O2P | 109.9° | 109.5° |
| O1P | P13 | O3P | 110.9° | 109.5° |
| P13 | O1P | HO1P | 109.5° | 114.0° |
| O2P | P13 | O3P | 113.9° | 109.5° |
| P13 | O3P | HO3P | 109.5° | 114.0° |
| C17 | C18 | C19 | 121.2° | 120.0° |
| C17 | C18 | C31 | 120.7° | 120.0° |
| C18 | C17 | H17 | 107.9° | 109.5° |
| C18 | C17 | H17A | 107.9° | 109.5° |
| C19 | C18 | C31 | 118.1° | 120.0° |
| C18 | C19 | C20 | 121.3° | 120.0° |
| C18 | C19 | H19 | 119.4° | 120.0° |
| C18 | C31 | C30 | 120.2° | 120.0° |
| C18 | C31 | H31 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C20 | C19 | H19 | 119.3° | 120.0° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C20 | C21 | C30 | 118.5° | 120.0° |
| C21 | C20 | H20 | 119.6° | 119.9° |
| C20 | C21 | H21 | 120.7° | 120.0° |
| C21 | C30 | C31 | 121.0° | 120.0° |
| C30 | C21 | H21 | 120.8° | 120.0° |
| C21 | C30 | H30 | 119.5° | 120.0° |
| C23 | C22 | H22 | 119.3° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C31 | C30 | H30 | 119.5° | 120.0° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| H17 | C17 | H17A | 111.0° | 109.5° |
| H24 | C24 | H24A | 110.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C6 | H4 | 180.0° | 179.6° |
| C4 | C5 | C22 | H5 | 180.0° | 179.9° |
| C5 | C4 | C6 | C7 | 1.6° | 0.1° |
| C4 | C5 | C22 | C23 | 0.8° | 0.1° |
| C5 | C4 | C6 | H6 | 178.4° | 179.9° |
| C4 | C5 | C22 | H22 | 179.3° | 179.9° |
| C6 | C4 | C5 | C22 | 1.8° | 0.1° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C23 | 0.3° | 0.0° |
| C4 | C6 | C7 | C24 | 178.1° | 180.0° |
| C6 | C4 | C5 | H5 | 178.2° | 180.0° |
| C5 | C22 | C23 | C7 | 0.5° | 0.0° |
| C5 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C5 | C4 | H4 | 178.2° | 179.7° |
| C5 | C22 | C23 | H23 | 179.5° | 179.9° |
| C6 | C7 | C23 | C24 | 178.4° | 180.0° |
| C6 | C7 | C24 | C11 | 95.5° | 96.6° |
| C6 | C7 | C23 | C22 | 0.7° | 0.0° |
| C7 | C6 | C4 | H4 | 178.4° | 179.7° |
| C6 | C7 | C23 | H23 | 179.3° | 180.0° |
| C6 | C7 | C24 | H24 | 144.5° | 143.4° |
| C6 | C7 | C24 | H24A | 24.5° | 23.5° |
| C23 | C7 | C24 | C11 | 82.8° | 83.4° |
| C7 | C23 | C22 | H23 | 180.0° | 179.9° |
| C23 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | C23 | C22 | H22 | 179.5° | 180.0° |
| C23 | C7 | C24 | H24 | 37.2° | 36.5° |
| C23 | C7 | C24 | H24A | 157.2° | 156.5° |
| C7 | C24 | C11 | N10 | 63.7° | 174.4° |
| C7 | C24 | C11 | P13 | 178.6° | 65.6° |
| C7 | C24 | C11 | H24 | 120.0° | 119.9° |
| C7 | C24 | C11 | H24A | 120.0° | 120.0° |
| C24 | C7 | C23 | C22 | 179.1° | 179.9° |
| C24 | C7 | C6 | H6 | 1.9° | 0.0° |
| C7 | C24 | C11 | H11 | 56.8° | 54.5° |
| C24 | C7 | C23 | H23 | 1.0° | 0.0° |
| C7 | C24 | H24 | H24A | 118.1° | 120.0° |
| O8 | C9 | N10 | O12 | 179.9° | 180.0° |
| O8 | C9 | N10 | C11 | 178.1° | 174.6° |
| C9 | O8 | C17 | C18 | 159.3° | 180.0° |
| O8 | C9 | N10 | HN10 | 1.9° | 5.4° |
| C9 | O8 | C17 | H17 | 80.7° | 59.9° |
| C9 | O8 | C17 | H17A | 39.3° | 60.1° |
| C17 | O8 | C9 | N10 | 167.5° | 180.0° |
| C17 | O8 | C9 | O12 | 12.6° | 0.1° |
| O8 | C17 | C18 | H17 | 120.0° | 120.0° |
| O8 | C17 | C18 | H17A | 120.0° | 119.9° |
| O8 | C17 | C18 | C19 | 41.0° | 90.1° |
| O8 | C17 | C18 | C31 | 137.0° | 90.3° |
| O8 | C17 | H17 | H17A | 118.0° | 120.0° |
| C9 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C9 | N10 | C11 | P13 | 129.1° | 103.3° |
| C9 | N10 | C11 | C24 | 114.0° | 136.7° |
| C9 | N10 | C11 | H11 | 7.2° | 16.8° |
| O12 | C9 | N10 | C11 | 2.0° | 5.4° |
| O12 | C9 | N10 | HN10 | 178.0° | 174.6° |
| N10 | C11 | P13 | C24 | 118.5° | 120.0° |
| N10 | C11 | P13 | H11 | 120.4° | 120.0° |
| N10 | C11 | C24 | H11 | 120.4° | 120.0° |
| N10 | C11 | P13 | O1P | 171.6° | 163.6° |
| N10 | C11 | P13 | O2P | 57.5° | 43.7° |
| N10 | C11 | P13 | O3P | 72.3° | 76.3° |
| N10 | C11 | C24 | H24 | 56.3° | 54.5° |
| N10 | C11 | C24 | H24A | 176.4° | 65.6° |
| P13 | C11 | C24 | H11 | 121.8° | 120.1° |
| C11 | P13 | O1P | O2P | 114.8° | 120.0° |
| C11 | P13 | O1P | O3P | 118.4° | 120.0° |
| C11 | P13 | O2P | O3P | 129.8° | 120.0° |
| P13 | C11 | N10 | HN10 | 50.9° | 76.7° |
| C11 | P13 | O1P | HO1P | 114.7° | 65.0° |
| P13 | C11 | C24 | H24 | 61.4° | 174.4° |
| P13 | C11 | C24 | H24A | 58.6° | 54.4° |
| C11 | P13 | O3P | HO3P | 128.3° | 55.1° |
| C24 | C11 | P13 | O1P | 69.9° | 76.4° |
| C24 | C11 | P13 | O2P | 176.1° | 163.6° |
| C24 | C11 | P13 | O3P | 46.2° | 43.6° |
| C24 | C11 | N10 | HN10 | 66.0° | 43.3° |
| C11 | C24 | H24 | H24A | 118.1° | 120.1° |
| O1P | P13 | O2P | O3P | 125.1° | 120.0° |
| O1P | P13 | C11 | H11 | 51.2° | 43.6° |
| O1P | P13 | O3P | HO3P | 124.6° | 175.1° |
| O2P | P13 | C11 | H11 | 62.8° | 76.4° |
| O2P | P13 | O1P | HO1P | 0.0° | 54.9° |
| O2P | P13 | O3P | HO3P | 0.0° | 64.9° |
| O3P | P13 | C11 | H11 | 167.3° | 163.6° |
| O3P | P13 | O1P | HO1P | 126.9° | 174.9° |
| C17 | C18 | C19 | C31 | 178.1° | 179.6° |
| C17 | C18 | C19 | C20 | 178.2° | 180.0° |
| C17 | C18 | C31 | C30 | 180.0° | 179.8° |
| C18 | C17 | H17 | H17A | 118.0° | 120.0° |
| C17 | C18 | C19 | H19 | 1.8° | 0.1° |
| C17 | C18 | C31 | H31 | 0.0° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 2.0° | 0.1° |
| C19 | C18 | C31 | C30 | 1.9° | 0.6° |
| C19 | C18 | C17 | H17 | 161.0° | 30.0° |
| C19 | C18 | C17 | H17A | 79.0° | 150.0° |
| C18 | C19 | C20 | H20 | 178.0° | 179.9° |
| C19 | C18 | C31 | H31 | 178.1° | 179.7° |
| C31 | C18 | C19 | C20 | 0.1° | 0.4° |
| C18 | C31 | C30 | C21 | 1.7° | 0.5° |
| C18 | C31 | C30 | H31 | 180.0° | 179.7° |
| C31 | C18 | C17 | H17 | 17.0° | 149.7° |
| C31 | C18 | C17 | H17A | 103.0° | 29.6° |
| C31 | C18 | C19 | H19 | 179.9° | 179.7° |
| C18 | C31 | C30 | H30 | 178.4° | 179.6° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C30 | 2.3° | 0.0° |
| C19 | C20 | C21 | H21 | 177.7° | 179.9° |
| C20 | C21 | C30 | H21 | 180.0° | 179.9° |
| C20 | C21 | C30 | C31 | 0.5° | 0.2° |
| C21 | C20 | C19 | H19 | 178.0° | 180.0° |
| C20 | C21 | C30 | H30 | 179.5° | 179.9° |
| C21 | C30 | C31 | H30 | 180.0° | 179.9° |
| C30 | C21 | C20 | H20 | 177.7° | 180.0° |
| C21 | C30 | C31 | H31 | 178.3° | 179.8° |
| C23 | C22 | C5 | H5 | 179.2° | 179.9° |
| C31 | C30 | C21 | H21 | 179.6° | 179.9° |
| H4 | C4 | C5 | H5 | 1.8° | 0.4° |
| H4 | C4 | C6 | H6 | 1.6° | 0.3° |
| H5 | C5 | C22 | H22 | 0.7° | 0.1° |
| HN10 | N10 | C11 | H11 | 172.8° | 163.3° |
| H11 | C11 | C24 | H24 | 176.8° | 65.5° |
| H11 | C11 | C24 | H24A | 63.2° | 174.5° |
| H19 | C19 | C20 | H20 | 2.0° | 0.0° |
| H20 | C20 | C21 | H21 | 2.2° | 0.1° |
| H21 | C21 | C30 | H30 | 0.5° | 0.0° |
| H22 | C22 | C23 | H23 | 0.5° | 0.1° |
| H30 | C30 | C31 | H31 | 1.6° | 0.1° |
