PFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C14 | doub | 1.22Å | 1.21Å | |
| C14 | N6 | sing | 1.35Å | 1.36Å | |
| C14 | N5 | sing | 1.34Å | 1.34Å | |
| N6 | C10 | sing | 1.35Å | 1.34Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C10 | O8 | doub | 1.22Å | 1.22Å | |
| C10 | C17 | sing | 1.46Å | 1.47Å | |
| N5 | N3 | sing | 1.40Å | 1.42Å | |
| N5 | C4 | sing | 1.40Å | 1.39Å | |
| N3 | C17 | doub | 1.31Å | 1.25Å | |
| C17 | H17C | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C7 | HC73 | sing | 1.09Å | 1.12Å | |
| C3 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C2 | C19 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.39Å | 1.45Å | Aromatic |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C1 | O20 | sing | 1.36Å | 1.42Å | |
| O20 | C21 | sing | 1.36Å | 1.39Å | |
| C21 | C31 | doub | 1.39Å | 1.45Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C31 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H31C | sing | 1.08Å | 1.10Å | |
| C22 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | H22C | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.55Å | |
| C24 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C8 | sing | 1.53Å | 1.54Å | |
| C25 | C9 | sing | 1.53Å | 1.53Å | |
| C25 | H25C | sing | 1.09Å | 1.12Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C8 | HC83 | sing | 1.09Å | 1.11Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| C9 | HC93 | sing | 1.09Å | 1.11Å | |
| C26 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.39Å | |
| C29 | H29C | sing | 1.08Å | 1.10Å | |
| O27 | H27O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C14 | N6 | 125.1° | 119.5° |
| O9 | C14 | N5 | 118.6° | 119.5° |
| N6 | C14 | N5 | 116.4° | 121.0° |
| C14 | N6 | C10 | 120.7° | 120.1° |
| C14 | N6 | HN6 | 120.6° | 119.9° |
| C14 | N5 | N3 | 126.0° | 120.8° |
| C14 | N5 | C4 | 119.9° | 119.6° |
| C10 | N6 | HN6 | 118.7° | 120.0° |
| N6 | C10 | O8 | 124.4° | 120.4° |
| N6 | C10 | C17 | 119.3° | 119.2° |
| O8 | C10 | C17 | 116.3° | 120.4° |
| C10 | C17 | N3 | 121.4° | 119.0° |
| C10 | C17 | H17C | 127.8° | 120.5° |
| N3 | N5 | C4 | 113.9° | 119.6° |
| N5 | N3 | C17 | 116.2° | 119.9° |
| N5 | C4 | C5 | 112.4° | 120.1° |
| N5 | C4 | C3 | 125.4° | 120.0° |
| N3 | C17 | H17C | 110.8° | 120.5° |
| C5 | C4 | C3 | 122.1° | 119.9° |
| C4 | C5 | C6 | 118.2° | 120.0° |
| C4 | C5 | HC5 | 120.9° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | HC3 | 120.0° | 120.0° |
| C6 | C5 | HC5 | 121.0° | 120.0° |
| C5 | C6 | C7 | 119.3° | 119.9° |
| C5 | C6 | C1 | 121.8° | 120.0° |
| C7 | C6 | C1 | 118.8° | 120.0° |
| C6 | C7 | HC71 | 108.7° | 109.5° |
| C6 | C7 | HC72 | 119.3° | 109.5° |
| C6 | C7 | HC73 | 108.7° | 109.5° |
| C6 | C1 | C2 | 120.1° | 120.1° |
| C6 | C1 | O20 | 119.0° | 120.0° |
| HC71 | C7 | HC72 | 108.6° | 109.5° |
| HC71 | C7 | HC73 | 101.4° | 109.4° |
| HC72 | C7 | HC73 | 108.7° | 109.5° |
| C2 | C3 | HC3 | 120.0° | 120.0° |
| C3 | C2 | C19 | 119.2° | 120.0° |
| C3 | C2 | C1 | 117.9° | 120.0° |
| C19 | C2 | C1 | 122.9° | 120.0° |
| C2 | C19 | H191 | 108.7° | 109.5° |
| C2 | C19 | H192 | 119.2° | 109.5° |
| C2 | C19 | H193 | 108.7° | 109.5° |
| C2 | C1 | O20 | 120.9° | 119.9° |
| H191 | C19 | H192 | 108.7° | 109.5° |
| H191 | C19 | H193 | 101.3° | 109.4° |
| H192 | C19 | H193 | 108.7° | 109.5° |
| C1 | O20 | C21 | 118.4° | 106.8° |
| O20 | C21 | C31 | 121.6° | 120.0° |
| O20 | C21 | C22 | 119.9° | 120.0° |
| C31 | C21 | C22 | 118.4° | 120.0° |
| C21 | C31 | C29 | 119.3° | 120.0° |
| C21 | C31 | H31C | 122.2° | 120.0° |
| C21 | C22 | C24 | 121.5° | 120.0° |
| C21 | C22 | H22C | 119.4° | 120.0° |
| C29 | C31 | H31C | 118.5° | 120.0° |
| C31 | C29 | C26 | 121.3° | 120.0° |
| C31 | C29 | H29C | 119.2° | 120.0° |
| C24 | C22 | H22C | 119.2° | 120.0° |
| C22 | C24 | C25 | 122.3° | 120.0° |
| C22 | C24 | C26 | 118.4° | 120.0° |
| C25 | C24 | C26 | 119.2° | 120.0° |
| C24 | C25 | C8 | 113.4° | 109.5° |
| C24 | C25 | C9 | 112.7° | 109.5° |
| C24 | C25 | H25C | 102.8° | 109.5° |
| C24 | C26 | C29 | 121.0° | 120.0° |
| C24 | C26 | O27 | 121.0° | 120.0° |
| C8 | C25 | C9 | 103.7° | 109.4° |
| C8 | C25 | H25C | 111.9° | 109.4° |
| C25 | C8 | HC81 | 110.7° | 109.5° |
| C25 | C8 | HC82 | 113.4° | 109.5° |
| C25 | C8 | HC83 | 110.8° | 109.5° |
| C9 | C25 | H25C | 112.6° | 109.5° |
| C25 | C9 | HC91 | 111.0° | 109.5° |
| C25 | C9 | HC92 | 112.7° | 109.4° |
| C25 | C9 | HC93 | 111.0° | 109.5° |
| HC81 | C8 | HC82 | 110.8° | 109.4° |
| HC81 | C8 | HC83 | 99.6° | 109.5° |
| HC82 | C8 | HC83 | 110.7° | 109.4° |
| HC91 | C9 | HC92 | 111.0° | 109.5° |
| HC91 | C9 | HC93 | 99.3° | 109.5° |
| HC92 | C9 | HC93 | 111.0° | 109.5° |
| C29 | C26 | O27 | 118.0° | 120.0° |
| C26 | C29 | H29C | 119.5° | 120.0° |
| C26 | O27 | H27O | 121.0° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C14 | N6 | N5 | 179.1° | 179.4° |
| O9 | C14 | N6 | C10 | 178.7° | 179.9° |
| O9 | C14 | N6 | HN6 | 1.4° | 0.3° |
| O9 | C14 | N5 | N3 | 178.7° | 179.9° |
| O9 | C14 | N5 | C4 | 4.1° | 0.2° |
| C14 | N6 | C10 | HN6 | 180.0° | 179.7° |
| C14 | N6 | C10 | O8 | 179.1° | 179.6° |
| C14 | N6 | C10 | C17 | 1.4° | 0.3° |
| N6 | C14 | N5 | N3 | 2.2° | 0.6° |
| N6 | C14 | N5 | C4 | 176.7° | 179.7° |
| N5 | C14 | N6 | C10 | 2.2° | 0.6° |
| N5 | C14 | N6 | HN6 | 177.7° | 179.7° |
| C14 | N5 | N3 | C4 | 174.8° | 179.7° |
| C14 | N5 | N3 | C17 | 1.2° | 0.3° |
| C14 | N5 | C4 | C5 | 105.9° | 140.3° |
| C14 | N5 | C4 | C3 | 71.0° | 39.7° |
| N6 | C10 | O8 | C17 | 179.5° | 180.0° |
| N6 | C10 | C17 | N3 | 0.4° | 0.1° |
| N6 | C10 | C17 | H17C | 179.6° | 179.9° |
| HN6 | N6 | C10 | O8 | 1.0° | 0.0° |
| HN6 | N6 | C10 | C17 | 178.5° | 180.0° |
| O8 | C10 | C17 | N3 | 179.9° | 179.9° |
| O8 | C10 | C17 | H17C | 0.1° | 0.1° |
| C10 | C17 | N3 | N5 | 0.2° | 0.1° |
| C10 | C17 | N3 | H17C | 180.0° | 180.0° |
| N5 | N3 | C17 | H17C | 179.8° | 179.9° |
| N3 | N5 | C4 | C5 | 69.3° | 40.0° |
| N3 | N5 | C4 | C3 | 113.8° | 140.0° |
| C4 | N5 | N3 | C17 | 176.0° | 180.0° |
| N5 | C4 | C5 | C3 | 177.0° | 180.0° |
| N5 | C4 | C5 | C6 | 176.6° | 180.0° |
| N5 | C4 | C5 | HC5 | 3.4° | 0.1° |
| N5 | C4 | C3 | C2 | 177.4° | 179.7° |
| N5 | C4 | C3 | HC3 | 2.6° | 0.1° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 2.3° | 0.1° |
| C5 | C4 | C3 | C2 | 0.7° | 0.3° |
| C5 | C4 | C3 | HC3 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | HC5 | 179.6° | 180.0° |
| C4 | C3 | C2 | HC3 | 180.0° | 179.6° |
| C4 | C3 | C2 | C19 | 178.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.6° |
| C5 | C6 | C7 | C1 | 177.9° | 180.0° |
| C5 | C6 | C7 | HC71 | 54.8° | 90.0° |
| C5 | C6 | C7 | HC72 | 180.0° | 30.0° |
| C5 | C6 | C7 | HC73 | 54.7° | 150.1° |
| C5 | C6 | C1 | C2 | 2.9° | 0.2° |
| C5 | C6 | C1 | O20 | 176.9° | 179.9° |
| HC5 | C5 | C6 | C7 | 0.1° | 0.1° |
| HC5 | C5 | C6 | C1 | 177.7° | 180.0° |
| C6 | C7 | HC71 | HC72 | 131.3° | 120.0° |
| C6 | C7 | HC71 | HC73 | 114.4° | 120.0° |
| C6 | C7 | HC72 | HC73 | 125.3° | 120.0° |
| C7 | C6 | C1 | C2 | 179.2° | 179.7° |
| C7 | C6 | C1 | O20 | 1.0° | 0.0° |
| C1 | C6 | C7 | HC71 | 123.2° | 90.0° |
| C1 | C6 | C7 | HC72 | 2.1° | 150.0° |
| C1 | C6 | C7 | HC73 | 127.3° | 30.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.5° |
| C6 | C1 | C2 | C19 | 179.7° | 180.0° |
| C6 | C1 | C2 | O20 | 179.8° | 179.7° |
| C6 | C1 | O20 | C21 | 82.6° | 90.0° |
| HC71 | C7 | HC72 | HC73 | 109.5° | 120.0° |
| C3 | C2 | C19 | C1 | 178.0° | 179.4° |
| C3 | C2 | C19 | H191 | 54.8° | 90.0° |
| C3 | C2 | C19 | H192 | 180.0° | 150.0° |
| C3 | C2 | C19 | H193 | 54.8° | 30.0° |
| C3 | C2 | C1 | O20 | 178.1° | 179.7° |
| HC3 | C3 | C2 | C19 | 2.0° | 0.4° |
| HC3 | C3 | C2 | C1 | 179.9° | 179.8° |
| C2 | C19 | H191 | H192 | 131.2° | 120.0° |
| C2 | C19 | H191 | H193 | 114.5° | 120.0° |
| C2 | C19 | H192 | H193 | 125.2° | 120.1° |
| C19 | C2 | C1 | O20 | 0.1° | 0.3° |
| C1 | C2 | C19 | H191 | 127.3° | 90.6° |
| C1 | C2 | C19 | H192 | 2.0° | 29.4° |
| C1 | C2 | C19 | H193 | 123.2° | 149.5° |
| C2 | C1 | O20 | C21 | 97.2° | 90.3° |
| H191 | C19 | H192 | H193 | 109.5° | 119.9° |
| C1 | O20 | C21 | C31 | 37.7° | 0.1° |
| C1 | O20 | C21 | C22 | 144.0° | 180.0° |
| O20 | C21 | C31 | C22 | 178.4° | 180.0° |
| O20 | C21 | C31 | C29 | 179.5° | 180.0° |
| O20 | C21 | C31 | H31C | 0.5° | 0.1° |
| O20 | C21 | C22 | C24 | 177.3° | 180.0° |
| O20 | C21 | C22 | H22C | 2.7° | 0.0° |
| C21 | C31 | C29 | H31C | 180.0° | 179.9° |
| C31 | C21 | C22 | C24 | 1.1° | 0.0° |
| C31 | C21 | C22 | H22C | 178.9° | 180.0° |
| C21 | C31 | C29 | C26 | 2.7° | 0.3° |
| C21 | C31 | C29 | H29C | 177.3° | 179.9° |
| C22 | C21 | C31 | C29 | 1.2° | 0.0° |
| C22 | C21 | C31 | H31C | 178.8° | 179.9° |
| C21 | C22 | C24 | H22C | 180.0° | 180.0° |
| C21 | C22 | C24 | C25 | 179.2° | 180.0° |
| C21 | C22 | C24 | C26 | 1.8° | 0.3° |
| C31 | C29 | C26 | C24 | 2.1° | 0.6° |
| C31 | C29 | C26 | H29C | 180.0° | 179.8° |
| C31 | C29 | C26 | O27 | 178.1° | 180.0° |
| H31C | C31 | C29 | C26 | 177.3° | 179.8° |
| H31C | C31 | C29 | H29C | 2.7° | 0.0° |
| C22 | C24 | C25 | C26 | 179.0° | 179.7° |
| C22 | C24 | C25 | C8 | 47.4° | 60.0° |
| C22 | C24 | C25 | C9 | 70.1° | 60.0° |
| C22 | C24 | C25 | H25C | 168.4° | 180.0° |
| C22 | C24 | C26 | C29 | 0.2° | 0.6° |
| C22 | C24 | C26 | O27 | 179.7° | 180.0° |
| H22C | C22 | C24 | C25 | 0.8° | 0.0° |
| H22C | C22 | C24 | C26 | 178.2° | 179.7° |
| C24 | C25 | C8 | C9 | 122.6° | 120.0° |
| C24 | C25 | C8 | H25C | 115.7° | 120.0° |
| C24 | C25 | C9 | H25C | 115.7° | 120.0° |
| C24 | C25 | C8 | HC81 | 54.7° | 180.0° |
| C24 | C25 | C8 | HC82 | 180.0° | 60.0° |
| C24 | C25 | C8 | HC83 | 54.7° | 59.9° |
| C24 | C25 | C9 | HC91 | 54.7° | 60.0° |
| C24 | C25 | C9 | HC92 | 180.0° | 60.0° |
| C24 | C25 | C9 | HC93 | 54.8° | 180.0° |
| C25 | C24 | C26 | C29 | 179.3° | 179.7° |
| C25 | C24 | C26 | O27 | 0.6° | 0.3° |
| C26 | C24 | C25 | C8 | 133.6° | 119.7° |
| C26 | C24 | C25 | C9 | 108.9° | 120.3° |
| C26 | C24 | C25 | H25C | 12.6° | 0.3° |
| C24 | C26 | C29 | O27 | 179.9° | 179.4° |
| C24 | C26 | C29 | H29C | 177.9° | 179.7° |
| C24 | C26 | O27 | H27O | 180.0° | 90.6° |
| C8 | C25 | C9 | H25C | 121.2° | 119.9° |
| C25 | C8 | HC81 | HC82 | 126.8° | 120.1° |
| C25 | C8 | HC81 | HC83 | 116.6° | 120.0° |
| C25 | C8 | HC82 | HC83 | 125.3° | 120.0° |
| C8 | C25 | C9 | HC91 | 177.8° | 60.0° |
| C8 | C25 | C9 | HC92 | 56.9° | 180.0° |
| C8 | C25 | C9 | HC93 | 68.4° | 60.0° |
| C9 | C25 | C8 | HC81 | 67.9° | 60.0° |
| C9 | C25 | C8 | HC82 | 57.4° | 180.0° |
| C9 | C25 | C8 | HC83 | 177.4° | 60.1° |
| C25 | C9 | HC91 | HC92 | 126.2° | 120.0° |
| C25 | C9 | HC91 | HC93 | 116.9° | 120.0° |
| C25 | C9 | HC92 | HC93 | 125.3° | 120.0° |
| H25C | C25 | C8 | HC81 | 170.4° | 60.0° |
| H25C | C25 | C8 | HC82 | 64.3° | 60.0° |
| H25C | C25 | C8 | HC83 | 61.0° | 180.0° |
| H25C | C25 | C9 | HC91 | 61.0° | 180.0° |
| H25C | C25 | C9 | HC92 | 64.3° | 60.0° |
| H25C | C25 | C9 | HC93 | 170.5° | 59.9° |
| HC81 | C8 | HC82 | HC83 | 109.5° | 119.9° |
| HC91 | C9 | HC92 | HC93 | 109.5° | 120.1° |
| C29 | C26 | O27 | H27O | 0.1° | 90.0° |
| O27 | C26 | C29 | H29C | 1.9° | 0.2° |
