IFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | C1 | sing | 1.81Å | 1.73Å | |
| C1 | C2 | doub | 1.38Å | 1.50Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | P1 | doub | 1.48Å | 1.59Å | |
| O21 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O22 | sing | 1.61Å | 1.59Å | |
| S1 | C7 | sing | 1.81Å | 1.84Å | |
| S1 | HS1 | sing | 1.34Å | 1.30Å | |
| C7 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C101 | C81 | sing | 1.53Å | 1.53Å | |
| C101 | H101 | sing | 1.09Å | 1.10Å | |
| C101 | H10A | sing | 1.09Å | 1.10Å | |
| C101 | H10B | sing | 1.09Å | 1.10Å | |
| C102 | C82 | sing | 1.53Å | 1.52Å | |
| C102 | H102 | sing | 1.09Å | 1.10Å | |
| C102 | H10C | sing | 1.09Å | 1.10Å | |
| C102 | H10D | sing | 1.09Å | 1.10Å | |
| C82 | O21 | sing | 1.43Å | 1.44Å | |
| O22 | C81 | sing | 1.43Å | 1.44Å | |
| C81 | C91 | sing | 1.53Å | 1.53Å | |
| C81 | H81 | sing | 1.09Å | 1.10Å | |
| C92 | C82 | sing | 1.53Å | 1.51Å | |
| C82 | H82 | sing | 1.09Å | 1.10Å | |
| C91 | H91 | sing | 1.09Å | 1.10Å | |
| C91 | H91A | sing | 1.09Å | 1.10Å | |
| C91 | H91B | sing | 1.09Å | 1.10Å | |
| C92 | H92 | sing | 1.09Å | 1.10Å | |
| C92 | H92A | sing | 1.09Å | 1.10Å | |
| C92 | H92B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | C1 | C2 | 122.4° | 120.0° |
| P1 | C1 | C6 | 117.0° | 120.0° |
| C1 | P1 | O1 | 112.4° | 109.5° |
| C1 | P1 | O21 | 111.5° | 109.5° |
| C1 | P1 | O22 | 106.6° | 109.4° |
| C2 | C1 | C6 | 120.6° | 120.0° |
| C1 | C2 | C7 | 126.7° | 120.0° |
| C1 | C2 | C3 | 115.7° | 120.0° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| O1 | P1 | O21 | 113.3° | 109.5° |
| O1 | P1 | O22 | 106.9° | 109.5° |
| O21 | P1 | O22 | 105.5° | 109.5° |
| P1 | O21 | C82 | 123.5° | 123.0° |
| P1 | O22 | C81 | 116.8° | 123.0° |
| C7 | S1 | HS1 | 102.0° | 103.0° |
| S1 | C7 | C2 | 112.9° | 109.5° |
| S1 | C7 | H7 | 108.4° | 109.5° |
| S1 | C7 | H7A | 108.4° | 109.5° |
| C7 | C2 | C3 | 117.6° | 120.1° |
| C2 | C7 | H7 | 108.3° | 109.5° |
| C2 | C7 | H7A | 108.3° | 109.4° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| H7 | C7 | H7A | 110.6° | 109.4° |
| C81 | C101 | H101 | 109.5° | 109.5° |
| C81 | C101 | H10A | 109.4° | 109.5° |
| C81 | C101 | H10B | 109.5° | 109.5° |
| C101 | C81 | O22 | 109.2° | 109.5° |
| C101 | C81 | C91 | 113.7° | 109.5° |
| C101 | C81 | H81 | 106.4° | 109.5° |
| H101 | C101 | H10A | 109.5° | 109.4° |
| H101 | C101 | H10B | 109.4° | 109.4° |
| H10A | C101 | H10B | 109.5° | 109.5° |
| C82 | C102 | H102 | 109.5° | 109.5° |
| C82 | C102 | H10C | 109.4° | 109.5° |
| C82 | C102 | H10D | 109.5° | 109.5° |
| C102 | C82 | O21 | 109.1° | 109.5° |
| C102 | C82 | C92 | 112.3° | 109.5° |
| C102 | C82 | H82 | 106.9° | 109.4° |
| H102 | C102 | H10C | 109.5° | 109.5° |
| H102 | C102 | H10D | 109.5° | 109.4° |
| H10C | C102 | H10D | 109.5° | 109.4° |
| O21 | C82 | C92 | 106.6° | 109.5° |
| O21 | C82 | H82 | 112.6° | 109.5° |
| O22 | C81 | C91 | 108.5° | 109.5° |
| O22 | C81 | H81 | 111.8° | 109.5° |
| C91 | C81 | H81 | 107.2° | 109.5° |
| C81 | C91 | H91 | 109.5° | 109.5° |
| C81 | C91 | H91A | 109.5° | 109.5° |
| C81 | C91 | H91B | 109.4° | 109.5° |
| C92 | C82 | H82 | 109.4° | 109.5° |
| C82 | C92 | H92 | 109.5° | 109.5° |
| C82 | C92 | H92A | 109.5° | 109.5° |
| C82 | C92 | H92B | 109.5° | 109.5° |
| H91 | C91 | H91A | 109.4° | 109.5° |
| H91 | C91 | H91B | 109.5° | 109.5° |
| H91A | C91 | H91B | 109.5° | 109.5° |
| H92 | C92 | H92A | 109.5° | 109.5° |
| H92 | C92 | H92B | 109.5° | 109.5° |
| H92A | C92 | H92B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| P1 | C1 | C2 | C6 | 179.2° | 179.8° |
| C1 | P1 | O1 | O21 | 127.5° | 120.0° |
| C1 | P1 | O1 | O22 | 116.7° | 120.0° |
| C1 | P1 | O21 | O22 | 115.4° | 119.9° |
| P1 | C1 | C2 | C7 | 2.7° | 0.2° |
| P1 | C1 | C2 | C3 | 179.1° | 179.7° |
| P1 | C1 | C6 | C5 | 179.0° | 179.7° |
| P1 | C1 | C6 | H6 | 1.0° | 0.2° |
| C1 | P1 | O21 | C82 | 155.2° | 173.1° |
| C1 | P1 | O22 | C81 | 68.4° | 173.3° |
| C2 | C1 | P1 | O1 | 161.2° | 83.7° |
| C2 | C1 | P1 | O21 | 32.7° | 156.2° |
| C2 | C1 | P1 | O22 | 81.9° | 36.2° |
| C1 | C2 | C7 | S1 | 102.0° | 95.3° |
| C1 | C2 | C7 | C3 | 178.1° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C7 | H7 | 138.0° | 24.8° |
| C1 | C2 | C7 | H7A | 18.0° | 144.7° |
| C6 | C1 | P1 | O1 | 19.5° | 96.4° |
| C6 | C1 | P1 | O21 | 148.0° | 23.6° |
| C6 | C1 | P1 | O22 | 97.3° | 143.6° |
| C6 | C1 | C2 | C7 | 178.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| O1 | P1 | O21 | O22 | 116.6° | 120.0° |
| O1 | P1 | O21 | C82 | 76.8° | 53.1° |
| O1 | P1 | O22 | C81 | 52.1° | 53.3° |
| P1 | O21 | C82 | C102 | 134.3° | 126.1° |
| O21 | P1 | O22 | C81 | 172.9° | 66.8° |
| P1 | O21 | C82 | C92 | 104.2° | 113.9° |
| P1 | O21 | C82 | H82 | 15.8° | 6.1° |
| P1 | O22 | C81 | C101 | 98.0° | 114.5° |
| O22 | P1 | O21 | C82 | 39.8° | 67.0° |
| P1 | O22 | C81 | C91 | 137.5° | 125.5° |
| P1 | O22 | C81 | H81 | 19.5° | 5.5° |
| S1 | C7 | C2 | H7 | 120.0° | 120.1° |
| S1 | C7 | C2 | H7A | 120.0° | 120.0° |
| S1 | C7 | C2 | C3 | 76.1° | 84.6° |
| S1 | C7 | H7 | H7A | 118.6° | 120.0° |
| HS1 | S1 | C7 | C2 | 180.0° | 179.9° |
| HS1 | S1 | C7 | H7 | 60.0° | 60.0° |
| HS1 | S1 | C7 | H7A | 60.0° | 60.0° |
| C7 | C2 | C3 | C4 | 178.4° | 180.0° |
| C7 | C2 | C3 | H3 | 1.6° | 0.1° |
| C2 | C7 | H7 | H7A | 118.6° | 119.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C7 | H7 | 43.9° | 155.3° |
| C3 | C2 | C7 | H7A | 163.9° | 35.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 179.9° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C81 | C101 | H101 | H10A | 120.0° | 120.0° |
| C81 | C101 | H101 | H10B | 120.0° | 120.0° |
| C81 | C101 | H10A | H10B | 120.0° | 120.1° |
| C101 | C81 | O22 | C91 | 124.5° | 120.0° |
| C101 | C81 | O22 | H81 | 117.5° | 120.0° |
| C101 | C81 | C91 | H81 | 117.3° | 120.0° |
| C101 | C81 | C91 | H91 | 180.0° | 65.5° |
| C101 | C81 | C91 | H91A | 60.0° | 174.5° |
| C101 | C81 | C91 | H91B | 60.0° | 54.5° |
| H101 | C101 | H10A | H10B | 120.0° | 119.9° |
| H101 | C101 | C81 | O22 | 180.0° | 60.0° |
| H101 | C101 | C81 | C91 | 58.6° | 60.0° |
| H101 | C101 | C81 | H81 | 59.1° | 180.0° |
| H10A | C101 | C81 | O22 | 60.0° | 59.9° |
| H10A | C101 | C81 | C91 | 61.4° | 179.9° |
| H10A | C101 | C81 | H81 | 179.1° | 60.1° |
| H10B | C101 | C81 | O22 | 60.0° | 179.9° |
| H10B | C101 | C81 | C91 | 178.6° | 60.0° |
| H10B | C101 | C81 | H81 | 60.9° | 60.0° |
| C82 | C102 | H102 | H10C | 120.0° | 120.1° |
| C82 | C102 | H102 | H10D | 120.0° | 120.0° |
| C82 | C102 | H10C | H10D | 120.0° | 120.0° |
| C102 | C82 | O21 | C92 | 121.5° | 120.0° |
| C102 | C82 | O21 | H82 | 118.5° | 120.0° |
| C102 | C82 | C92 | H82 | 118.6° | 119.9° |
| C102 | C82 | C92 | H92 | 180.0° | 60.0° |
| C102 | C82 | C92 | H92A | 60.0° | 180.0° |
| C102 | C82 | C92 | H92B | 60.0° | 60.1° |
| H102 | C102 | H10C | H10D | 120.0° | 119.9° |
| H102 | C102 | C82 | O21 | 180.0° | 64.6° |
| H102 | C102 | C82 | C92 | 62.0° | 175.4° |
| H102 | C102 | C82 | H82 | 58.0° | 55.5° |
| H10C | C102 | C82 | O21 | 60.0° | 175.4° |
| H10C | C102 | C82 | C92 | 178.0° | 55.3° |
| H10C | C102 | C82 | H82 | 62.0° | 64.6° |
| H10D | C102 | C82 | O21 | 60.0° | 55.4° |
| H10D | C102 | C82 | C92 | 58.0° | 64.7° |
| H10D | C102 | C82 | H82 | 178.0° | 175.4° |
| O21 | C82 | C92 | H82 | 122.0° | 120.0° |
| O21 | C82 | C92 | H92 | 60.6° | 180.0° |
| O21 | C82 | C92 | H92A | 179.4° | 59.9° |
| O21 | C82 | C92 | H92B | 59.4° | 60.0° |
| O22 | C81 | C91 | H81 | 120.9° | 120.0° |
| O22 | C81 | C91 | H91 | 58.2° | 174.5° |
| O22 | C81 | C91 | H91A | 61.8° | 54.5° |
| O22 | C81 | C91 | H91B | 178.2° | 65.5° |
| C81 | C91 | H91 | H91A | 120.0° | 120.0° |
| C81 | C91 | H91 | H91B | 120.0° | 120.0° |
| C81 | C91 | H91A | H91B | 120.0° | 120.0° |
| H81 | C81 | C91 | H91 | 62.7° | 54.5° |
| H81 | C81 | C91 | H91A | 177.3° | 65.5° |
| H81 | C81 | C91 | H91B | 57.3° | 174.5° |
| C82 | C92 | H92 | H92A | 120.0° | 120.0° |
| C82 | C92 | H92 | H92B | 120.0° | 120.0° |
| C82 | C92 | H92A | H92B | 120.0° | 119.9° |
| H82 | C82 | C92 | H92 | 61.4° | 60.0° |
| H82 | C82 | C92 | H92A | 58.5° | 60.1° |
| H82 | C82 | C92 | H92B | 178.5° | 180.0° |
| H91 | C91 | H91A | H91B | 120.0° | 120.0° |
| H92 | C92 | H92A | H92B | 120.0° | 120.0° |
