PR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C21 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | S27 | sing | 1.77Å | 1.68Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | N20 | doub | 1.31Å | 1.37Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| N20 | C21 | sing | 1.35Å | 1.40Å | Aromatic |
| C21 | C25 | sing | 1.45Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.42Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | S27 | sing | 1.78Å | 1.71Å | Aromatic |
| C26 | S38 | sing | 1.76Å | 1.72Å | |
| N28 | C29 | sing | 1.34Å | 1.35Å | |
| N28 | C32 | sing | 1.47Å | 1.46Å | |
| N28 | C1 | sing | 1.47Å | 1.46Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C29 | O41 | doub | 1.21Å | 1.23Å | |
| C30 | C31 | sing | 1.55Å | 1.53Å | |
| C30 | N37 | sing | 1.46Å | 1.46Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C31 | C32 | sing | 1.55Å | 1.51Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| N37 | S38 | sing | 1.66Å | 1.63Å | |
| N37 | H371 | sing | 0.97Å | 1.02Å | |
| S38 | O39 | doub | 1.42Å | 1.43Å | |
| S38 | O40 | doub | 1.42Å | 1.44Å | |
| C1 | C28 | sing | 1.51Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C5 | C2 | doub | 1.41Å | 1.46Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | N29 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C27 | sing | 1.46Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.43Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | N5 | sing | 1.32Å | 1.37Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| N5 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.34Å | 1.41Å | Aromatic |
| C27 | H271 | sing | 1.08Å | 1.10Å | |
| C28 | N29 | sing | 1.37Å | 1.35Å | Aromatic |
| N29 | H29 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C21 | 120.6° | 121.7° |
| C17 | C16 | S27 | 129.3° | 134.6° |
| C16 | C17 | C18 | 119.0° | 118.0° |
| C16 | C17 | H171 | 120.1° | 121.0° |
| C21 | C16 | S27 | 110.1° | 103.7° |
| C16 | C21 | N20 | 120.6° | 117.0° |
| C16 | C21 | C25 | 116.6° | 114.5° |
| C16 | S27 | C26 | 92.9° | 98.9° |
| C18 | C17 | H171 | 120.9° | 121.0° |
| C17 | C18 | C19 | 118.0° | 118.5° |
| C17 | C18 | H181 | 121.1° | 120.7° |
| C19 | C18 | H181 | 120.9° | 120.7° |
| C18 | C19 | N20 | 121.8° | 122.2° |
| C18 | C19 | H191 | 121.3° | 118.9° |
| N20 | C19 | H191 | 116.9° | 118.9° |
| C19 | N20 | C21 | 120.0° | 122.5° |
| N20 | C21 | C25 | 122.8° | 128.5° |
| C21 | C25 | C26 | 106.5° | 119.4° |
| C21 | C25 | H251 | 126.9° | 120.3° |
| C26 | C25 | H251 | 126.7° | 120.3° |
| C25 | C26 | S27 | 113.9° | 103.5° |
| C25 | C26 | S38 | 121.6° | 128.2° |
| S27 | C26 | S38 | 124.4° | 128.3° |
| C26 | S38 | N37 | 107.3° | 107.4° |
| C26 | S38 | O39 | 113.6° | 105.8° |
| C26 | S38 | O40 | 109.6° | 105.8° |
| C29 | N28 | C32 | 114.0° | 111.3° |
| C29 | N28 | C1 | 126.7° | 124.3° |
| N28 | C29 | C30 | 107.0° | 110.1° |
| N28 | C29 | O41 | 126.7° | 125.0° |
| C32 | N28 | C1 | 119.3° | 124.4° |
| N28 | C32 | C31 | 103.8° | 105.5° |
| N28 | C32 | H321 | 114.4° | 110.4° |
| N28 | C32 | H322 | 114.4° | 110.0° |
| N28 | C1 | C28 | 106.6° | 109.4° |
| N28 | C1 | H11 | 113.3° | 109.5° |
| N28 | C1 | H12 | 113.3° | 109.4° |
| C30 | C29 | O41 | 126.3° | 125.0° |
| C29 | C30 | C31 | 104.8° | 104.2° |
| C29 | C30 | N37 | 112.4° | 110.5° |
| C29 | C30 | H301 | 110.3° | 110.4° |
| C31 | C30 | N37 | 108.4° | 110.6° |
| C31 | C30 | H301 | 114.2° | 110.4° |
| C30 | C31 | C32 | 103.8° | 101.7° |
| C30 | C31 | H311 | 114.3° | 111.0° |
| C30 | C31 | H312 | 114.3° | 111.0° |
| N37 | C30 | H301 | 106.9° | 110.5° |
| C30 | N37 | S38 | 119.2° | 120.0° |
| C30 | N37 | H371 | 108.7° | 120.0° |
| C32 | C31 | H311 | 114.4° | 110.9° |
| C32 | C31 | H312 | 114.4° | 111.0° |
| C31 | C32 | H321 | 114.3° | 110.2° |
| C31 | C32 | H322 | 114.3° | 110.2° |
| H311 | C31 | H312 | 96.1° | 110.9° |
| H321 | C32 | H322 | 96.1° | 110.3° |
| S38 | N37 | H371 | 108.7° | 120.0° |
| N37 | S38 | O39 | 99.2° | 105.8° |
| N37 | S38 | O40 | 104.9° | 105.8° |
| O39 | S38 | O40 | 120.5° | 125.4° |
| C28 | C1 | H11 | 113.3° | 109.5° |
| C28 | C1 | H12 | 113.3° | 109.5° |
| C1 | C28 | C27 | 127.3° | 125.0° |
| C1 | C28 | N29 | 120.7° | 125.0° |
| H11 | C1 | H12 | 97.2° | 109.5° |
| C2 | C5 | C6 | 118.9° | 118.5° |
| C2 | C5 | N29 | 107.4° | 107.0° |
| C5 | C2 | C3 | 120.3° | 118.7° |
| C5 | C2 | C27 | 107.2° | 106.1° |
| C6 | C5 | N29 | 133.8° | 134.5° |
| C5 | C6 | N5 | 118.4° | 120.3° |
| C5 | C6 | H61 | 123.2° | 119.9° |
| C5 | N29 | C28 | 108.2° | 109.9° |
| C5 | N29 | H29 | 126.9° | 125.1° |
| C3 | C2 | C27 | 132.4° | 135.3° |
| C2 | C3 | C4 | 117.3° | 118.7° |
| C2 | C3 | H31 | 121.3° | 120.7° |
| C2 | C27 | C28 | 105.3° | 107.0° |
| C2 | C27 | H271 | 127.2° | 126.5° |
| C4 | C3 | H31 | 121.4° | 120.6° |
| C3 | C4 | N5 | 120.4° | 121.3° |
| C3 | C4 | H41 | 121.9° | 119.3° |
| N5 | C4 | H41 | 117.8° | 119.3° |
| C4 | N5 | C6 | 124.7° | 122.6° |
| N5 | C6 | H61 | 118.4° | 119.9° |
| C28 | C27 | H271 | 127.5° | 126.5° |
| C27 | C28 | N29 | 111.9° | 110.0° |
| C28 | N29 | H29 | 124.9° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C21 | S27 | 180.0° | 179.9° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C17 | C16 | C21 | N20 | 0.3° | 0.1° |
| C17 | C16 | C21 | C25 | 179.6° | 179.8° |
| C17 | C16 | S27 | C26 | 179.6° | 179.9° |
| C21 | C16 | C17 | C18 | 0.1° | 0.1° |
| C21 | C16 | C17 | H171 | 179.9° | 180.0° |
| C16 | C21 | N20 | C19 | 0.2° | 0.0° |
| C16 | C21 | N20 | C25 | 179.8° | 179.7° |
| C16 | C21 | C25 | C26 | 0.2° | 0.5° |
| C16 | C21 | C25 | H251 | 179.8° | 179.7° |
| C21 | C16 | S27 | C26 | 0.3° | 0.0° |
| S27 | C16 | C17 | C18 | 180.0° | 180.0° |
| S27 | C16 | C17 | H171 | 0.1° | 0.1° |
| S27 | C16 | C21 | N20 | 179.8° | 180.0° |
| S27 | C16 | C21 | C25 | 0.4° | 0.2° |
| C16 | S27 | C26 | C25 | 0.3° | 0.2° |
| C16 | S27 | C26 | S38 | 177.2° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H191 | 179.7° | 179.9° |
| H171 | C17 | C18 | C19 | 179.8° | 180.0° |
| H171 | C17 | C18 | H181 | 0.2° | 0.1° |
| C18 | C19 | N20 | H191 | 180.0° | 180.0° |
| C18 | C19 | N20 | C21 | 0.1° | 0.0° |
| H181 | C18 | C19 | N20 | 179.7° | 180.0° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| C19 | N20 | C21 | C25 | 179.6° | 179.8° |
| H191 | C19 | N20 | C21 | 179.9° | 180.0° |
| N20 | C21 | C25 | C26 | 180.0° | 179.8° |
| N20 | C21 | C25 | H251 | 0.1° | 0.0° |
| C21 | C25 | C26 | H251 | 180.0° | 179.8° |
| C21 | C25 | C26 | S27 | 0.1° | 0.4° |
| C21 | C25 | C26 | S38 | 177.1° | 179.9° |
| C25 | C26 | S27 | S38 | 176.9° | 179.7° |
| C25 | C26 | S38 | N37 | 100.3° | 89.7° |
| C25 | C26 | S38 | O39 | 8.3° | 22.9° |
| C25 | C26 | S38 | O40 | 146.3° | 157.7° |
| H251 | C25 | C26 | S27 | 180.0° | 179.8° |
| H251 | C25 | C26 | S38 | 3.0° | 0.0° |
| S27 | C26 | S38 | N37 | 76.4° | 90.0° |
| S27 | C26 | S38 | O39 | 175.0° | 157.4° |
| S27 | C26 | S38 | O40 | 37.0° | 22.6° |
| C26 | S38 | N37 | C30 | 58.7° | 60.0° |
| C26 | S38 | N37 | O39 | 118.3° | 112.6° |
| C26 | S38 | N37 | O40 | 116.6° | 112.6° |
| C26 | S38 | N37 | H371 | 66.6° | 119.9° |
| C26 | S38 | O39 | O40 | 133.1° | 123.1° |
| C29 | N28 | C32 | C1 | 179.4° | 179.6° |
| N28 | C29 | C30 | O41 | 179.3° | 179.7° |
| N28 | C29 | C30 | C31 | 16.0° | 16.6° |
| N28 | C29 | C30 | N37 | 133.5° | 102.3° |
| N28 | C29 | C30 | H301 | 107.3° | 135.1° |
| C29 | N28 | C32 | C31 | 15.3° | 16.6° |
| C29 | N28 | C32 | H321 | 140.6° | 135.7° |
| C29 | N28 | C32 | H322 | 109.9° | 102.3° |
| C29 | N28 | C1 | C28 | 102.7° | 90.5° |
| C29 | N28 | C1 | H11 | 132.1° | 29.5° |
| C29 | N28 | C1 | H12 | 22.6° | 149.5° |
| C32 | N28 | C29 | C30 | 0.5° | 0.1° |
| C32 | N28 | C29 | O41 | 179.8° | 179.7° |
| N28 | C32 | C31 | C30 | 23.9° | 25.2° |
| N28 | C32 | C31 | H321 | 125.3° | 119.2° |
| N28 | C32 | C31 | H322 | 125.3° | 118.8° |
| N28 | C32 | C31 | H311 | 149.2° | 93.0° |
| N28 | C32 | C31 | H312 | 101.3° | 143.3° |
| N28 | C32 | H321 | H322 | 120.3° | 121.8° |
| C32 | N28 | C1 | C28 | 76.7° | 90.0° |
| C32 | N28 | C1 | H11 | 48.6° | 150.0° |
| C32 | N28 | C1 | H12 | 158.0° | 29.9° |
| C1 | N28 | C29 | C30 | 178.8° | 179.6° |
| C1 | N28 | C29 | O41 | 0.4° | 0.7° |
| C1 | N28 | C32 | C31 | 165.2° | 163.0° |
| C1 | N28 | C32 | H321 | 40.0° | 43.9° |
| C1 | N28 | C32 | H322 | 69.6° | 78.1° |
| N28 | C1 | C28 | H11 | 125.2° | 120.0° |
| N28 | C1 | C28 | H12 | 125.3° | 119.9° |
| N28 | C1 | H11 | H12 | 119.2° | 120.0° |
| N28 | C1 | C28 | C27 | 100.2° | 90.3° |
| N28 | C1 | C28 | N29 | 79.1° | 90.1° |
| C29 | C30 | C31 | N37 | 120.2° | 118.8° |
| C29 | C30 | C31 | H301 | 120.9° | 118.6° |
| C29 | C30 | N37 | H301 | 121.2° | 122.5° |
| C29 | C30 | C31 | C32 | 24.6° | 24.9° |
| C29 | C30 | C31 | H311 | 149.9° | 93.2° |
| C29 | C30 | C31 | H312 | 100.7° | 142.9° |
| C29 | C30 | N37 | S38 | 124.8° | 121.4° |
| C29 | C30 | N37 | H371 | 109.9° | 58.5° |
| O41 | C29 | C30 | C31 | 164.7° | 163.7° |
| O41 | C29 | C30 | N37 | 47.2° | 77.4° |
| O41 | C29 | C30 | H301 | 71.9° | 45.2° |
| C31 | C30 | N37 | H301 | 123.5° | 122.5° |
| C30 | C31 | C32 | H311 | 125.3° | 118.2° |
| C30 | C31 | C32 | H312 | 125.3° | 118.1° |
| C30 | C31 | H311 | H312 | 120.2° | 123.9° |
| C30 | C31 | C32 | H321 | 149.2° | 144.4° |
| C30 | C31 | C32 | H322 | 101.4° | 93.5° |
| C31 | C30 | N37 | S38 | 119.9° | 123.7° |
| C31 | C30 | N37 | H371 | 5.4° | 56.4° |
| N37 | C30 | C31 | C32 | 144.8° | 94.0° |
| N37 | C30 | C31 | H311 | 89.9° | 147.9° |
| N37 | C30 | C31 | H312 | 19.5° | 24.1° |
| C30 | N37 | S38 | H371 | 125.3° | 179.9° |
| C30 | N37 | S38 | O39 | 177.0° | 172.6° |
| C30 | N37 | S38 | O40 | 57.9° | 52.6° |
| H301 | C30 | C31 | C32 | 96.2° | 143.5° |
| H301 | C30 | C31 | H311 | 29.1° | 25.4° |
| H301 | C30 | C31 | H312 | 138.5° | 98.5° |
| H301 | C30 | N37 | S38 | 3.6° | 1.1° |
| H301 | C30 | N37 | H371 | 128.9° | 178.9° |
| C32 | C31 | H311 | H312 | 120.3° | 123.8° |
| C31 | C32 | H321 | H322 | 120.2° | 122.0° |
| H311 | C31 | C32 | H321 | 85.5° | 26.3° |
| H311 | C31 | C32 | H322 | 23.9° | 148.3° |
| H312 | C31 | C32 | H321 | 23.9° | 97.5° |
| H312 | C31 | C32 | H322 | 133.4° | 24.6° |
| N37 | S38 | O39 | O40 | 113.5° | 123.1° |
| H371 | N37 | S38 | O39 | 51.7° | 7.3° |
| H371 | N37 | S38 | O40 | 176.8° | 127.4° |
| C28 | C1 | H11 | H12 | 119.2° | 120.0° |
| C1 | C28 | N29 | C5 | 179.3° | 179.9° |
| C1 | C28 | C27 | C2 | 179.3° | 179.9° |
| C1 | C28 | C27 | N29 | 179.4° | 179.7° |
| C1 | C28 | C27 | H271 | 0.7° | 0.0° |
| C1 | C28 | N29 | H29 | 0.6° | 0.0° |
| H11 | C1 | C28 | C27 | 25.0° | 149.7° |
| H11 | C1 | C28 | N29 | 155.6° | 30.0° |
| H12 | C1 | C28 | C27 | 134.5° | 29.6° |
| H12 | C1 | C28 | N29 | 46.1° | 150.0° |
| C2 | C5 | C6 | N29 | 180.0° | 180.0° |
| C5 | C2 | C3 | C27 | 179.9° | 179.7° |
| C5 | C2 | C3 | C4 | 0.1° | 0.0° |
| C5 | C2 | C3 | H31 | 179.9° | 179.9° |
| C2 | C5 | C6 | N5 | 0.1° | 0.0° |
| C2 | C5 | C6 | H61 | 180.0° | 180.0° |
| C5 | C2 | C27 | C28 | 0.1° | 0.4° |
| C5 | C2 | C27 | H271 | 179.9° | 179.7° |
| C2 | C5 | N29 | C28 | 0.0° | 0.0° |
| C2 | C5 | N29 | H29 | 180.0° | 179.9° |
| C6 | C5 | C2 | C3 | 0.0° | 0.0° |
| C6 | C5 | C2 | C27 | 179.9° | 179.8° |
| C5 | C6 | N5 | C4 | 0.0° | 0.0° |
| C5 | C6 | N5 | H61 | 179.9° | 180.0° |
| C6 | C5 | N29 | C28 | 180.0° | 180.0° |
| C6 | C5 | N29 | H29 | 0.0° | 0.0° |
| N29 | C5 | C2 | C3 | 180.0° | 180.0° |
| N29 | C5 | C2 | C27 | 0.0° | 0.2° |
| N29 | C5 | C6 | N5 | 179.9° | 180.0° |
| N29 | C5 | C6 | H61 | 0.0° | 0.0° |
| C5 | N29 | C28 | C27 | 0.1° | 0.3° |
| C5 | N29 | C28 | H29 | 179.9° | 180.0° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | N5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H41 | 179.9° | 180.0° |
| C3 | C2 | C27 | C28 | 180.0° | 179.9° |
| C3 | C2 | C27 | H271 | 0.0° | 0.0° |
| C27 | C2 | C3 | C4 | 180.0° | 179.7° |
| C27 | C2 | C3 | H31 | 0.0° | 0.4° |
| C2 | C27 | C28 | H271 | 180.0° | 179.9° |
| C2 | C27 | C28 | N29 | 0.1° | 0.4° |
| C3 | C4 | N5 | H41 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.1° | 0.0° |
| H31 | C3 | C4 | N5 | 179.9° | 179.9° |
| H31 | C3 | C4 | H41 | 0.1° | 0.1° |
| C4 | N5 | C6 | H61 | 180.0° | 180.0° |
| H41 | C4 | N5 | C6 | 179.9° | 180.0° |
| C27 | C28 | N29 | H29 | 180.0° | 179.7° |
| H271 | C27 | C28 | N29 | 179.9° | 179.7° |
