PR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | O44 | sing | 1.36Å | 1.33Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.51Å | 1.56Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C10 | sing | 1.48Å | 1.58Å | |
| C10 | N11 | doub | 1.30Å | 1.35Å | |
| C10 | N12 | sing | 1.38Å | 1.34Å | |
| N11 | H111 | sing | 0.97Å | 1.02Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| N12 | H122 | sing | 0.97Å | 1.02Å | |
| C13 | N28 | sing | 1.47Å | 1.47Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| O44 | H441 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.41Å | 1.53Å | Aromatic |
| C16 | S27 | sing | 1.77Å | 1.71Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | N20 | doub | 1.31Å | 1.36Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| N20 | C21 | sing | 1.35Å | 1.44Å | Aromatic |
| C21 | C25 | sing | 1.45Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.44Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | S27 | sing | 1.78Å | 1.72Å | Aromatic |
| C26 | S38 | sing | 1.76Å | 1.76Å | |
| N28 | C29 | sing | 1.34Å | 1.36Å | |
| N28 | C32 | sing | 1.47Å | 1.48Å | |
| C29 | C30 | sing | 1.51Å | 1.50Å | |
| C29 | O41 | doub | 1.21Å | 1.21Å | |
| C30 | C31 | sing | 1.55Å | 1.52Å | |
| C30 | N37 | sing | 1.46Å | 1.41Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C31 | C32 | sing | 1.54Å | 1.52Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| 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 | 1.62Å | |
| N37 | H371 | sing | 0.97Å | 1.02Å | |
| S38 | O39 | doub | 1.42Å | 1.43Å | |
| S38 | O40 | doub | 1.42Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 119.9° |
| C2 | C1 | H11 | 119.1° | 120.1° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C1 | C2 | H21 | 119.8° | 119.9° |
| C6 | C1 | H11 | 120.1° | 120.0° |
| C1 | C6 | C5 | 117.1° | 119.9° |
| C1 | C6 | C10 | 121.7° | 120.1° |
| C3 | C2 | H21 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | O44 | 119.9° | 119.9° |
| C4 | C3 | O44 | 120.0° | 119.9° |
| C3 | C4 | C5 | 118.7° | 120.1° |
| C3 | C4 | C13 | 122.4° | 119.9° |
| C3 | O44 | H441 | 119.8° | 106.9° |
| C5 | C4 | C13 | 118.9° | 120.0° |
| C4 | C5 | C6 | 122.6° | 119.9° |
| C4 | C5 | H51 | 118.3° | 120.0° |
| C4 | C13 | N28 | 114.8° | 109.4° |
| C4 | C13 | H131 | 110.3° | 109.5° |
| C4 | C13 | H132 | 110.3° | 109.5° |
| C6 | C5 | H51 | 119.1° | 120.1° |
| C5 | C6 | C10 | 121.2° | 120.0° |
| C6 | C10 | N11 | 120.4° | 120.0° |
| C6 | C10 | N12 | 120.5° | 120.0° |
| N11 | C10 | N12 | 119.1° | 120.0° |
| C10 | N11 | H111 | 113.5° | 120.0° |
| C10 | N12 | H121 | 120.5° | 120.0° |
| C10 | N12 | H122 | 108.2° | 120.0° |
| H121 | N12 | H122 | 108.3° | 120.0° |
| N28 | C13 | H131 | 110.3° | 109.5° |
| N28 | C13 | H132 | 110.3° | 109.5° |
| C13 | N28 | C29 | 124.6° | 124.3° |
| C13 | N28 | C32 | 122.1° | 124.3° |
| H131 | C13 | H132 | 99.9° | 109.5° |
| C17 | C16 | C21 | 117.1° | 121.7° |
| C17 | C16 | S27 | 132.1° | 134.5° |
| C16 | C17 | C18 | 121.7° | 118.0° |
| C16 | C17 | H171 | 118.4° | 121.0° |
| C21 | C16 | S27 | 110.9° | 103.7° |
| C16 | C21 | N20 | 118.0° | 117.0° |
| C16 | C21 | C25 | 111.2° | 114.5° |
| C16 | S27 | C26 | 92.3° | 98.9° |
| C18 | C17 | H171 | 119.9° | 121.0° |
| C17 | C18 | C19 | 121.3° | 118.5° |
| C17 | C18 | H181 | 119.1° | 120.7° |
| C19 | C18 | H181 | 119.7° | 120.8° |
| C18 | C19 | N20 | 120.9° | 122.3° |
| C18 | C19 | H191 | 121.5° | 118.8° |
| N20 | C19 | H191 | 117.5° | 118.9° |
| C19 | N20 | C21 | 121.0° | 122.5° |
| N20 | C21 | C25 | 130.8° | 128.5° |
| C21 | C25 | C26 | 111.4° | 119.3° |
| C21 | C25 | H251 | 122.9° | 120.3° |
| C26 | C25 | H251 | 125.6° | 120.4° |
| C25 | C26 | S27 | 114.2° | 103.5° |
| C25 | C26 | S38 | 122.8° | 128.2° |
| S27 | C26 | S38 | 123.0° | 128.2° |
| C26 | S38 | N37 | 106.7° | 107.4° |
| C26 | S38 | O39 | 109.6° | 105.8° |
| C26 | S38 | O40 | 110.0° | 105.8° |
| C29 | N28 | C32 | 112.5° | 111.3° |
| N28 | C29 | C30 | 107.5° | 110.1° |
| N28 | C29 | O41 | 126.8° | 125.0° |
| N28 | C32 | C31 | 102.9° | 105.5° |
| N28 | C32 | H321 | 114.7° | 110.3° |
| N28 | C32 | H322 | 114.7° | 110.3° |
| C30 | C29 | O41 | 125.6° | 124.9° |
| C29 | C30 | C31 | 102.7° | 104.3° |
| C29 | C30 | N37 | 124.4° | 110.7° |
| C29 | C30 | H301 | 101.4° | 110.3° |
| C31 | C30 | N37 | 96.9° | 110.5° |
| C31 | C30 | H301 | 127.3° | 110.5° |
| C30 | C31 | C32 | 103.8° | 101.7° |
| C30 | C31 | H311 | 114.4° | 111.0° |
| C30 | C31 | H312 | 114.3° | 111.0° |
| N37 | C30 | H301 | 106.8° | 110.5° |
| C30 | N37 | S38 | 121.1° | 120.0° |
| C30 | N37 | H371 | 108.1° | 120.1° |
| C32 | C31 | H311 | 114.3° | 111.0° |
| C32 | C31 | H312 | 114.3° | 111.0° |
| C31 | C32 | H321 | 114.7° | 110.2° |
| C31 | C32 | H322 | 114.7° | 110.3° |
| H311 | C31 | H312 | 96.1° | 110.9° |
| H321 | C32 | H322 | 95.8° | 110.3° |
| S38 | N37 | H371 | 108.1° | 119.9° |
| N37 | S38 | O39 | 103.9° | 105.8° |
| N37 | S38 | O40 | 103.7° | 105.7° |
| O39 | S38 | O40 | 121.6° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | H21 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | O44 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.2° |
| C2 | C1 | C6 | C10 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H21 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | C10 | 178.8° | 179.7° |
| C1 | C6 | C5 | H51 | 179.8° | 179.9° |
| C1 | C6 | C10 | N11 | 169.7° | 180.0° |
| C1 | C6 | C10 | N12 | 10.1° | 0.0° |
| H11 | C1 | C2 | C3 | 179.9° | 179.9° |
| H11 | C1 | C2 | H21 | 0.1° | 0.0° |
| H11 | C1 | C6 | C5 | 179.8° | 179.8° |
| H11 | C1 | C6 | C10 | 1.4° | 0.0° |
| C2 | C3 | C4 | O44 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | C13 | 179.6° | 179.9° |
| C2 | C3 | O44 | H441 | 180.0° | 90.0° |
| H21 | C2 | C3 | C4 | 180.0° | 180.0° |
| H21 | C2 | C3 | O44 | 0.3° | 0.1° |
| C3 | C4 | C5 | C13 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H51 | 180.0° | 180.0° |
| C3 | C4 | C13 | N28 | 96.2° | 80.1° |
| C3 | C4 | C13 | H131 | 138.5° | 39.9° |
| C3 | C4 | C13 | H132 | 29.1° | 159.9° |
| C4 | C3 | O44 | H441 | 0.3° | 89.9° |
| O44 | C3 | C4 | C5 | 179.8° | 179.7° |
| O44 | C3 | C4 | C13 | 0.2° | 0.0° |
| C4 | C5 | C6 | H51 | 179.9° | 179.5° |
| C4 | C5 | C6 | C10 | 178.6° | 179.7° |
| C5 | C4 | C13 | N28 | 83.5° | 100.2° |
| C5 | C4 | C13 | H131 | 41.8° | 139.8° |
| C5 | C4 | C13 | H132 | 151.3° | 19.8° |
| C13 | C4 | C5 | C6 | 179.7° | 179.8° |
| C13 | C4 | C5 | H51 | 0.3° | 0.3° |
| C4 | C13 | N28 | H131 | 125.3° | 120.0° |
| C4 | C13 | N28 | H132 | 125.3° | 120.0° |
| C4 | C13 | H131 | H132 | 116.1° | 120.0° |
| C4 | C13 | N28 | C29 | 130.2° | 84.9° |
| C4 | C13 | N28 | C32 | 61.1° | 95.5° |
| C5 | C6 | C10 | N11 | 9.1° | 0.2° |
| C5 | C6 | C10 | N12 | 171.2° | 179.7° |
| H51 | C5 | C6 | C10 | 1.3° | 0.2° |
| C6 | C10 | N11 | N12 | 179.8° | 180.0° |
| C6 | C10 | N11 | H111 | 76.7° | 0.0° |
| C6 | C10 | N12 | H121 | 180.0° | 180.0° |
| C6 | C10 | N12 | H122 | 54.8° | 0.3° |
| N11 | C10 | N12 | H121 | 0.2° | 0.0° |
| N11 | C10 | N12 | H122 | 125.0° | 179.7° |
| N12 | C10 | N11 | H111 | 103.1° | 180.0° |
| C10 | N12 | H121 | H122 | 125.2° | 179.7° |
| N28 | C13 | H131 | H132 | 116.1° | 120.0° |
| C13 | N28 | C29 | C32 | 169.7° | 179.7° |
| C13 | N28 | C29 | C30 | 178.3° | 179.5° |
| C13 | N28 | C29 | O41 | 2.1° | 0.2° |
| C13 | N28 | C32 | C31 | 161.2° | 163.0° |
| C13 | N28 | C32 | H321 | 35.9° | 44.0° |
| C13 | N28 | C32 | H322 | 73.5° | 78.0° |
| H131 | C13 | N28 | C29 | 4.9° | 155.2° |
| H131 | C13 | N28 | C32 | 173.6° | 24.5° |
| H132 | C13 | N28 | C29 | 104.5° | 35.1° |
| H132 | C13 | N28 | C32 | 64.2° | 144.6° |
| C17 | C16 | C21 | S27 | 179.3° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C17 | C16 | C21 | N20 | 0.2° | 0.0° |
| C17 | C16 | C21 | C25 | 179.5° | 179.8° |
| C17 | C16 | S27 | C26 | 179.3° | 180.0° |
| C21 | C16 | C17 | C18 | 0.2° | 0.0° |
| C21 | C16 | C17 | H171 | 179.9° | 180.0° |
| C16 | C21 | N20 | C19 | 0.1° | 0.0° |
| C16 | C21 | N20 | C25 | 179.2° | 179.7° |
| C16 | C21 | C25 | C26 | 0.2° | 0.5° |
| C16 | C21 | C25 | H251 | 179.9° | 179.8° |
| C21 | C16 | S27 | C26 | 0.1° | 0.0° |
| S27 | C16 | C17 | C18 | 179.0° | 180.0° |
| S27 | C16 | C17 | H171 | 1.0° | 0.1° |
| S27 | C16 | C21 | N20 | 179.1° | 180.0° |
| S27 | C16 | C21 | C25 | 0.2° | 0.2° |
| C16 | S27 | C26 | C25 | 0.0° | 0.2° |
| C16 | S27 | C26 | S38 | 178.8° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H191 | 180.0° | 180.0° |
| H171 | C17 | C18 | C19 | 179.9° | 180.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| C18 | C19 | N20 | H191 | 180.0° | 179.9° |
| C18 | C19 | N20 | C21 | 0.1° | 0.1° |
| H181 | C18 | C19 | N20 | 179.9° | 180.0° |
| H181 | C18 | C19 | H191 | 0.0° | 0.0° |
| C19 | N20 | C21 | C25 | 179.3° | 179.8° |
| H191 | C19 | N20 | C21 | 180.0° | 180.0° |
| N20 | C21 | C25 | C26 | 179.0° | 179.8° |
| N20 | C21 | C25 | H251 | 0.9° | 0.0° |
| C21 | C25 | C26 | H251 | 180.0° | 179.7° |
| C21 | C25 | C26 | S27 | 0.1° | 0.4° |
| C21 | C25 | C26 | S38 | 178.6° | 179.8° |
| C25 | C26 | S27 | S38 | 178.7° | 179.8° |
| C25 | C26 | S38 | N37 | 69.7° | 89.7° |
| C25 | C26 | S38 | O39 | 178.4° | 22.9° |
| C25 | C26 | S38 | O40 | 42.2° | 157.7° |
| H251 | C25 | C26 | S27 | 179.9° | 179.8° |
| H251 | C25 | C26 | S38 | 1.3° | 0.1° |
| S27 | C26 | S38 | N37 | 109.0° | 90.0° |
| S27 | C26 | S38 | O39 | 3.0° | 157.4° |
| S27 | C26 | S38 | O40 | 139.2° | 22.6° |
| C26 | S38 | N37 | C30 | 63.6° | 60.0° |
| C26 | S38 | N37 | O39 | 115.8° | 112.6° |
| C26 | S38 | N37 | O40 | 116.1° | 112.6° |
| C26 | S38 | N37 | H371 | 61.7° | 120.0° |
| C26 | S38 | O39 | O40 | 130.2° | 123.2° |
| N28 | C29 | C30 | O41 | 179.6° | 179.6° |
| N28 | C29 | C30 | C31 | 27.7° | 15.9° |
| N28 | C29 | C30 | N37 | 135.3° | 134.7° |
| N28 | C29 | C30 | H301 | 105.1° | 102.7° |
| C29 | N28 | C32 | C31 | 8.8° | 17.3° |
| C29 | N28 | C32 | H321 | 134.0° | 136.3° |
| C29 | N28 | C32 | H322 | 116.5° | 101.7° |
| C32 | N28 | C29 | C30 | 12.0° | 0.8° |
| C32 | N28 | C29 | O41 | 167.6° | 179.5° |
| N28 | C32 | C31 | C30 | 25.3° | 25.4° |
| N28 | C32 | C31 | H321 | 125.2° | 119.0° |
| N28 | C32 | C31 | H322 | 125.3° | 119.0° |
| N28 | C32 | C31 | H311 | 150.6° | 92.7° |
| N28 | C32 | C31 | H312 | 99.9° | 143.5° |
| N28 | C32 | H321 | H322 | 120.6° | 122.0° |
| C29 | C30 | C31 | N37 | 127.6° | 119.0° |
| C29 | C30 | C31 | H301 | 115.2° | 118.5° |
| C29 | C30 | N37 | H301 | 117.1° | 122.4° |
| C29 | C30 | C31 | C32 | 32.1° | 24.6° |
| C29 | C30 | C31 | H311 | 157.4° | 93.5° |
| C29 | C30 | C31 | H312 | 93.1° | 142.7° |
| C29 | C30 | N37 | S38 | 129.1° | 125.0° |
| C29 | C30 | N37 | H371 | 105.6° | 55.0° |
| O41 | C29 | C30 | C31 | 151.9° | 163.8° |
| O41 | C29 | C30 | N37 | 44.3° | 44.9° |
| O41 | C29 | C30 | H301 | 75.4° | 77.6° |
| C31 | C30 | N37 | H301 | 132.3° | 122.6° |
| C30 | C31 | C32 | H311 | 125.3° | 118.1° |
| C30 | C31 | C32 | H312 | 125.2° | 118.1° |
| C30 | C31 | H311 | H312 | 120.2° | 123.8° |
| C30 | C31 | C32 | H321 | 150.5° | 144.4° |
| C30 | C31 | C32 | H322 | 100.0° | 93.6° |
| C31 | C30 | N37 | S38 | 120.4° | 120.0° |
| C31 | C30 | N37 | H371 | 4.9° | 60.0° |
| N37 | C30 | C31 | C32 | 159.7° | 143.6° |
| N37 | C30 | C31 | H311 | 75.0° | 25.5° |
| N37 | C30 | C31 | H312 | 34.5° | 98.3° |
| C30 | N37 | S38 | H371 | 125.3° | 180.0° |
| C30 | N37 | S38 | O39 | 52.2° | 172.6° |
| C30 | N37 | S38 | O40 | 179.7° | 52.6° |
| H301 | C30 | C31 | C32 | 83.1° | 93.8° |
| H301 | C30 | C31 | H311 | 42.2° | 148.0° |
| H301 | C30 | C31 | H312 | 151.7° | 24.2° |
| H301 | C30 | N37 | S38 | 11.9° | 2.5° |
| H301 | C30 | N37 | H371 | 137.3° | 177.4° |
| C32 | C31 | H311 | H312 | 120.2° | 123.8° |
| C31 | C32 | H321 | H322 | 120.6° | 122.0° |
| H311 | C31 | C32 | H321 | 84.2° | 26.3° |
| H311 | C31 | C32 | H322 | 25.3° | 148.3° |
| H312 | C31 | C32 | H321 | 25.3° | 97.5° |
| H312 | C31 | C32 | H322 | 134.8° | 24.5° |
| N37 | S38 | O39 | O40 | 116.0° | 123.1° |
| H371 | N37 | S38 | O39 | 177.6° | 7.3° |
| H371 | N37 | S38 | O40 | 54.4° | 127.4° |
