2PS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | C32 | sing | 1.53Å | 1.53Å | |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | S34 | sing | 1.81Å | 1.80Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| S34 | O37 | doub | 1.42Å | 1.45Å | |
| S34 | O36 | doub | 1.42Å | 1.46Å | |
| S34 | O35 | sing | 1.52Å | 1.47Å | |
| O35 | C36 | sing | 1.36Å | 18.02Å | |
| N10 | H10 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.39Å | 0.00Å | Aromatic |
| C36 | C41 | sing | 1.39Å | 0.00Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 0.00Å | Aromatic |
| C37 | H371 | sing | 1.08Å | 0.00Å | |
| C38 | C39 | doub | 1.38Å | 0.00Å | Aromatic |
| C38 | H381 | sing | 1.08Å | 0.00Å | |
| C39 | C40 | sing | 1.38Å | 0.00Å | Aromatic |
| C39 | H391 | sing | 1.08Å | 0.00Å | |
| C40 | C41 | doub | 1.38Å | 0.00Å | Aromatic |
| C40 | H401 | sing | 1.08Å | 0.00Å | |
| C41 | H411 | sing | 1.08Å | 0.00Å | |
| N10 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | C2 | 109.4° | 109.5° |
| C9 | C1 | H11 | 109.5° | 109.5° |
| C9 | C1 | H12 | 109.5° | 109.5° |
| C1 | C9 | C32 | 113.9° | 109.5° |
| C1 | C9 | N10 | 109.9° | 109.5° |
| C1 | C9 | H91 | 106.1° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.2° | 109.5° |
| C1 | C2 | H21A | 108.9° | 109.5° |
| C1 | C2 | H22 | 108.9° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| C32 | C9 | N10 | 109.3° | 109.5° |
| C32 | C9 | H91 | 106.7° | 109.5° |
| C9 | C32 | C33 | 114.2° | 109.5° |
| C9 | C32 | H321 | 107.9° | 109.5° |
| C9 | C32 | H322 | 107.9° | 109.5° |
| N10 | C9 | H91 | 110.9° | 109.4° |
| C9 | N10 | H10 | 109.5° | 111.0° |
| C9 | N10 | H2 | 109.5° | 110.9° |
| C33 | C32 | H321 | 107.9° | 109.5° |
| C33 | C32 | H322 | 108.0° | 109.5° |
| C32 | C33 | S34 | 113.9° | 109.5° |
| C32 | C33 | H331 | 108.0° | 109.4° |
| C32 | C33 | H332 | 108.0° | 109.5° |
| H321 | C32 | H322 | 111.0° | 109.5° |
| S34 | C33 | H331 | 108.0° | 109.5° |
| S34 | C33 | H332 | 108.0° | 109.5° |
| C33 | S34 | O37 | 104.7° | 110.5° |
| C33 | S34 | O36 | 103.7° | 110.5° |
| C33 | S34 | O35 | 104.2° | 104.4° |
| H331 | C33 | H332 | 110.8° | 109.5° |
| O37 | S34 | O36 | 114.6° | 121.1° |
| O37 | S34 | O35 | 115.9° | 104.3° |
| O36 | S34 | O35 | 112.0° | 104.3° |
| S34 | O35 | C36 | 77.7° | 114.0° |
| O35 | C36 | C37 | 90.0° | 120.1° |
| O35 | C36 | C41 | 90.0° | 120.0° |
| H10 | N10 | H2 | 109.5° | 111.1° |
| C3 | C2 | H21A | 108.9° | 109.4° |
| C3 | C2 | H22 | 108.9° | 109.4° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | C8 | 119.7° | 120.0° |
| H21A | C2 | H22 | 110.0° | 109.4° |
| C4 | C3 | C8 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H41 | 119.9° | 120.0° |
| C3 | C8 | C7 | 120.2° | 120.0° |
| C3 | C8 | H81 | 119.9° | 120.0° |
| C5 | C4 | H41 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H51 | 120.1° | 120.1° |
| C6 | C5 | H51 | 120.1° | 119.9° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H61 | 120.0° | 120.1° |
| C7 | C6 | H61 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H71 | 120.0° | 120.0° |
| C8 | C7 | H71 | 120.1° | 120.0° |
| C7 | C8 | H81 | 119.9° | 120.0° |
| C37 | C36 | C41 | 90.0° | 119.9° |
| C36 | C37 | C38 | 90.0° | 120.0° |
| C36 | C37 | H371 | 90.0° | 120.0° |
| C36 | C41 | C40 | 90.0° | 120.0° |
| C36 | C41 | H411 | 90.0° | 120.0° |
| C38 | C37 | H371 | 90.0° | 120.0° |
| C37 | C38 | C39 | 90.0° | 120.1° |
| C37 | C38 | H381 | 90.0° | 120.0° |
| C39 | C38 | H381 | 90.0° | 119.9° |
| C38 | C39 | C40 | 90.0° | 120.1° |
| C38 | C39 | H391 | 90.0° | 120.0° |
| C40 | C39 | H391 | 90.0° | 119.9° |
| C39 | C40 | C41 | 90.0° | 120.0° |
| C39 | C40 | H401 | 90.0° | 119.9° |
| C41 | C40 | H401 | 90.0° | 120.0° |
| C40 | C41 | H411 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | C2 | H11 | 120.0° | 120.0° |
| C9 | C1 | C2 | H12 | 120.0° | 120.0° |
| C9 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C9 | C32 | N10 | 123.3° | 120.0° |
| C1 | C9 | C32 | H91 | 116.7° | 120.0° |
| C1 | C9 | N10 | H91 | 117.0° | 120.0° |
| C1 | C9 | C32 | C33 | 34.3° | 175.0° |
| C1 | C9 | C32 | H321 | 85.7° | 55.0° |
| C1 | C9 | C32 | H322 | 154.3° | 65.0° |
| C1 | C9 | N10 | H10 | 180.0° | 176.0° |
| C9 | C1 | C2 | C3 | 174.2° | 180.0° |
| C9 | C1 | C2 | H21A | 54.2° | 60.0° |
| C9 | C1 | C2 | H22 | 65.7° | 60.0° |
| C1 | C9 | N10 | H2 | 60.0° | 60.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | C9 | C32 | 175.4° | 175.0° |
| C2 | C1 | C9 | N10 | 61.6° | 65.0° |
| C2 | C1 | C9 | H91 | 58.3° | 55.0° |
| C1 | C2 | C3 | H21A | 120.0° | 120.1° |
| C1 | C2 | C3 | H22 | 120.0° | 120.1° |
| C1 | C2 | H21A | H22 | 119.3° | 120.1° |
| C1 | C2 | C3 | C4 | 92.7° | 90.0° |
| C1 | C2 | C3 | C8 | 80.5° | 90.3° |
| H11 | C1 | C9 | C32 | 64.6° | 65.0° |
| H11 | C1 | C9 | N10 | 58.4° | 55.0° |
| H11 | C1 | C9 | H91 | 178.4° | 175.0° |
| H11 | C1 | C2 | C3 | 65.7° | 60.0° |
| H11 | C1 | C2 | H21A | 174.3° | 180.0° |
| H11 | C1 | C2 | H22 | 54.3° | 60.0° |
| H12 | C1 | C9 | C32 | 55.4° | 55.0° |
| H12 | C1 | C9 | N10 | 178.4° | 175.0° |
| H12 | C1 | C9 | H91 | 61.6° | 65.0° |
| H12 | C1 | C2 | C3 | 54.3° | 60.0° |
| H12 | C1 | C2 | H21A | 65.7° | 60.0° |
| H12 | C1 | C2 | H22 | 174.3° | 180.0° |
| C32 | C9 | N10 | H91 | 117.4° | 120.0° |
| C9 | C32 | C33 | H321 | 120.0° | 120.0° |
| C9 | C32 | C33 | H322 | 120.0° | 120.0° |
| C9 | C32 | H321 | H322 | 118.1° | 120.0° |
| C9 | C32 | C33 | S34 | 118.3° | 180.0° |
| C9 | C32 | C33 | H331 | 121.6° | 60.0° |
| C9 | C32 | C33 | H332 | 1.7° | 60.0° |
| C32 | C9 | N10 | H10 | 54.4° | 64.0° |
| C32 | C9 | N10 | H2 | 65.6° | 60.0° |
| N10 | C9 | C32 | C33 | 157.6° | 65.0° |
| N10 | C9 | C32 | H321 | 37.6° | 175.0° |
| N10 | C9 | C32 | H322 | 82.4° | 55.0° |
| C9 | N10 | H10 | H2 | 120.0° | 123.9° |
| H91 | C9 | C32 | C33 | 82.3° | 55.0° |
| H91 | C9 | C32 | H321 | 157.7° | 65.0° |
| H91 | C9 | C32 | H322 | 37.7° | 175.0° |
| H91 | C9 | N10 | H10 | 63.0° | 56.1° |
| H91 | C9 | N10 | H2 | 176.9° | 179.9° |
| C33 | C32 | H321 | H322 | 118.1° | 120.0° |
| C32 | C33 | S34 | H331 | 120.0° | 120.0° |
| C32 | C33 | S34 | H332 | 120.0° | 120.0° |
| C32 | C33 | H331 | H332 | 118.2° | 120.0° |
| C32 | C33 | S34 | O37 | 117.9° | 68.4° |
| C32 | C33 | S34 | O36 | 2.5° | 68.4° |
| C32 | C33 | S34 | O35 | 119.9° | 180.0° |
| H321 | C32 | C33 | S34 | 1.7° | 60.0° |
| H321 | C32 | C33 | H331 | 118.4° | 180.0° |
| H321 | C32 | C33 | H332 | 121.7° | 60.0° |
| H322 | C32 | C33 | S34 | 121.7° | 60.0° |
| H322 | C32 | C33 | H331 | 1.6° | 60.0° |
| H322 | C32 | C33 | H332 | 118.3° | 180.0° |
| S34 | C33 | H331 | H332 | 118.2° | 120.0° |
| C33 | S34 | O37 | O36 | 112.9° | 131.5° |
| C33 | S34 | O37 | O35 | 114.1° | 111.7° |
| C33 | S34 | O36 | O35 | 111.7° | 111.7° |
| C33 | S34 | O35 | C36 | 51.7° | 75.0° |
| H331 | C33 | S34 | O37 | 122.0° | 171.6° |
| H331 | C33 | S34 | O36 | 117.5° | 51.6° |
| H331 | C33 | S34 | O35 | 0.2° | 60.0° |
| H332 | C33 | S34 | O37 | 2.1° | 51.6° |
| H332 | C33 | S34 | O36 | 122.6° | 171.6° |
| H332 | C33 | S34 | O35 | 120.1° | 60.0° |
| O37 | S34 | O36 | O35 | 134.8° | 116.8° |
| O37 | S34 | O35 | C36 | 166.2° | 41.0° |
| O36 | S34 | O35 | C36 | 59.7° | 168.9° |
| S34 | O35 | C36 | C37 | 90.0° | 89.9° |
| S34 | O35 | C36 | C41 | 90.0° | 90.3° |
| O35 | C36 | C37 | C41 | 90.0° | 179.8° |
| O35 | C36 | C37 | C38 | 90.0° | 180.0° |
| O35 | C36 | C37 | H371 | 90.0° | 0.1° |
| O35 | C36 | C41 | C40 | 90.0° | 179.7° |
| O35 | C36 | C41 | H411 | 90.0° | 0.0° |
| C3 | C2 | H21A | H22 | 119.3° | 119.9° |
| C2 | C3 | C4 | C8 | 173.2° | 179.7° |
| C2 | C3 | C4 | C5 | 172.6° | 180.0° |
| C2 | C3 | C4 | H41 | 7.5° | 0.0° |
| C2 | C3 | C8 | C7 | 172.7° | 179.7° |
| C2 | C3 | C8 | H81 | 7.3° | 0.1° |
| H21A | C2 | C3 | C4 | 147.3° | 30.1° |
| H21A | C2 | C3 | C8 | 39.5° | 149.6° |
| H22 | C2 | C3 | C4 | 27.3° | 150.0° |
| H22 | C2 | C3 | C8 | 159.5° | 29.8° |
| C3 | C4 | C5 | H41 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H51 | 179.8° | 180.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.5° |
| C4 | C3 | C8 | H81 | 179.5° | 179.8° |
| C8 | C3 | C4 | C5 | 0.6° | 0.3° |
| C8 | C3 | C4 | H41 | 179.4° | 179.7° |
| C3 | C8 | C7 | C6 | 0.0° | 0.5° |
| C3 | C8 | C7 | H81 | 180.0° | 179.7° |
| C3 | C8 | C7 | H71 | 180.0° | 179.7° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H61 | 179.7° | 179.9° |
| H41 | C4 | C5 | C6 | 179.8° | 180.0° |
| H41 | C4 | C5 | H51 | 0.2° | 0.1° |
| C5 | C6 | C7 | H61 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.2° |
| C5 | C6 | C7 | H71 | 179.6° | 180.0° |
| H51 | C5 | C6 | C7 | 179.7° | 180.0° |
| H51 | C5 | C6 | H61 | 0.3° | 0.1° |
| C6 | C7 | C8 | H71 | 180.0° | 179.8° |
| C6 | C7 | C8 | H81 | 180.0° | 179.8° |
| H61 | C6 | C7 | C8 | 179.5° | 179.8° |
| H61 | C6 | C7 | H71 | 0.4° | 0.0° |
| H71 | C7 | C8 | H81 | 0.0° | 0.0° |
| C36 | C37 | C38 | H371 | 90.0° | 180.0° |
| C36 | C37 | C38 | C39 | 90.0° | 0.0° |
| C36 | C37 | C38 | H381 | 90.0° | 180.0° |
| C37 | C36 | C41 | C40 | 90.0° | 0.6° |
| C37 | C36 | C41 | H411 | 90.0° | 179.8° |
| C41 | C36 | C37 | C38 | 90.0° | 0.2° |
| C41 | C36 | C37 | H371 | 90.0° | 179.7° |
| C36 | C41 | C40 | C39 | 90.0° | 0.6° |
| C36 | C41 | C40 | H411 | 90.0° | 179.6° |
| C36 | C41 | C40 | H401 | 90.0° | 179.7° |
| C37 | C38 | C39 | H381 | 90.0° | 180.0° |
| C37 | C38 | C39 | C40 | 90.0° | 0.1° |
| C37 | C38 | C39 | H391 | 90.0° | 180.0° |
| H371 | C37 | C38 | C39 | 90.0° | 180.0° |
| H371 | C37 | C38 | H381 | 90.0° | 0.0° |
| C38 | C39 | C40 | H391 | 90.0° | 179.9° |
| C38 | C39 | C40 | C41 | 90.0° | 0.4° |
| C38 | C39 | C40 | H401 | 90.0° | 179.9° |
| H381 | C38 | C39 | C40 | 90.0° | 179.9° |
| H381 | C38 | C39 | H391 | 90.0° | 0.0° |
| C39 | C40 | C41 | H401 | 90.0° | 179.7° |
| C39 | C40 | C41 | H411 | 90.0° | 179.7° |
| H391 | C39 | C40 | C41 | 90.0° | 179.7° |
| H391 | C39 | C40 | H401 | 90.0° | 0.0° |
| H401 | C40 | C41 | H411 | 90.0° | 0.0° |
