PNF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.34Å | 1.49Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| P1 | O1 | sing | 1.61Å | 1.64Å | |
| P1 | O2 | sing | 1.61Å | 1.44Å | |
| P1 | O3 | doub | 1.48Å | 1.47Å | |
| P1 | C8 | sing | 1.82Å | 1.72Å | |
| O2 | HO21 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.53Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | N2 | sing | 1.35Å | 1.40Å | |
| C11 | O6 | doub | 1.21Å | 1.26Å | |
| N2 | C12 | sing | 1.47Å | 1.38Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | O7 | doub | 1.21Å | 1.18Å | |
| C17 | O8 | sing | 1.34Å | 1.22Å | |
| O8 | HO81 | sing | 0.97Å | 0.95Å | |
| N1 | O4 | doub | 1.22Å | 1.24Å | |
| N1 | O5 | sing | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 125.2° | 120.3° |
| C2 | C1 | O1 | 117.2° | 119.8° |
| C1 | C2 | C3 | 118.4° | 120.2° |
| C1 | C2 | H21 | 121.2° | 119.9° |
| C6 | C1 | O1 | 117.7° | 119.9° |
| C1 | C6 | C5 | 115.6° | 120.2° |
| C1 | C6 | H61 | 121.5° | 119.9° |
| C1 | O1 | P1 | 120.0° | 106.8° |
| C3 | C2 | H21 | 120.4° | 119.9° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | H31 | 119.4° | 120.1° |
| C4 | C3 | H31 | 120.8° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.6° |
| C3 | C4 | N1 | 120.1° | 120.2° |
| C5 | C4 | N1 | 119.8° | 120.2° |
| C4 | C5 | C6 | 120.9° | 119.8° |
| C4 | C5 | H51 | 120.2° | 120.0° |
| C4 | N1 | O4 | 121.9° | 120.0° |
| C4 | N1 | O5 | 119.4° | 120.1° |
| C6 | C5 | H51 | 118.9° | 120.1° |
| C5 | C6 | H61 | 122.8° | 119.9° |
| O1 | P1 | O2 | 108.3° | 109.5° |
| O1 | P1 | O3 | 108.0° | 109.5° |
| O1 | P1 | C8 | 103.0° | 109.5° |
| O2 | P1 | O3 | 118.5° | 109.5° |
| O2 | P1 | C8 | 110.7° | 109.4° |
| P1 | O2 | HO21 | 108.3° | 106.9° |
| O3 | P1 | C8 | 107.2° | 109.5° |
| P1 | C8 | C9 | 114.7° | 109.5° |
| P1 | C8 | H81 | 110.3° | 109.5° |
| P1 | C8 | H82 | 110.3° | 109.4° |
| C9 | C8 | H81 | 110.3° | 109.5° |
| C9 | C8 | H82 | 110.3° | 109.5° |
| C8 | C9 | C10 | 105.3° | 109.5° |
| C8 | C9 | H91 | 113.8° | 109.4° |
| C8 | C9 | H92 | 113.8° | 109.4° |
| H81 | C8 | H82 | 99.9° | 109.4° |
| C10 | C9 | H91 | 113.8° | 109.5° |
| C10 | C9 | H92 | 113.8° | 109.5° |
| C9 | C10 | C11 | 112.5° | 109.5° |
| C9 | C10 | H101 | 111.1° | 109.5° |
| C9 | C10 | H102 | 111.1° | 109.5° |
| H91 | C9 | H92 | 96.6° | 109.6° |
| C11 | C10 | H101 | 111.1° | 109.5° |
| C11 | C10 | H102 | 111.1° | 109.4° |
| C10 | C11 | N2 | 118.6° | 120.0° |
| C10 | C11 | O6 | 116.7° | 120.0° |
| H101 | C10 | H102 | 99.2° | 109.4° |
| N2 | C11 | O6 | 124.6° | 120.0° |
| C11 | N2 | C12 | 125.1° | 120.0° |
| C11 | N2 | HN21 | 118.1° | 120.1° |
| C12 | N2 | HN21 | 116.8° | 119.9° |
| N2 | C12 | C13 | 113.5° | 109.5° |
| N2 | C12 | H121 | 110.7° | 109.4° |
| N2 | C12 | H122 | 110.8° | 109.5° |
| C13 | C12 | H121 | 110.7° | 109.5° |
| C13 | C12 | H122 | 110.7° | 109.5° |
| C12 | C13 | C14 | 112.6° | 109.5° |
| C12 | C13 | H131 | 111.1° | 109.5° |
| C12 | C13 | H132 | 111.1° | 109.4° |
| H121 | C12 | H122 | 99.6° | 109.4° |
| C14 | C13 | H131 | 111.0° | 109.5° |
| C14 | C13 | H132 | 111.0° | 109.5° |
| C13 | C14 | C15 | 114.5° | 109.5° |
| C13 | C14 | H141 | 110.4° | 109.5° |
| C13 | C14 | H142 | 110.4° | 109.5° |
| H131 | C13 | H132 | 99.3° | 109.4° |
| C15 | C14 | H141 | 110.3° | 109.5° |
| C15 | C14 | H142 | 110.4° | 109.5° |
| C14 | C15 | C16 | 116.1° | 109.5° |
| C14 | C15 | H151 | 109.9° | 109.5° |
| C14 | C15 | H152 | 109.8° | 109.5° |
| H141 | C14 | H142 | 99.9° | 109.4° |
| C16 | C15 | H151 | 109.8° | 109.5° |
| C16 | C15 | H152 | 109.8° | 109.4° |
| C15 | C16 | C17 | 115.8° | 109.5° |
| C15 | C16 | H161 | 109.9° | 109.4° |
| C15 | C16 | H162 | 109.9° | 109.4° |
| H151 | C15 | H152 | 100.4° | 109.5° |
| C17 | C16 | H161 | 109.9° | 109.5° |
| C17 | C16 | H162 | 109.9° | 109.5° |
| C16 | C17 | O7 | 120.0° | 120.0° |
| C16 | C17 | O8 | 124.0° | 120.0° |
| H161 | C16 | H162 | 100.3° | 109.4° |
| O7 | C17 | O8 | 116.1° | 120.0° |
| C17 | O8 | HO81 | 124.0° | 120.0° |
| O4 | N1 | O5 | 118.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 179.7° | 179.8° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H61 | 179.8° | 180.0° |
| C2 | C1 | O1 | P1 | 72.5° | 90.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | H21 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H61 | 180.0° | 179.5° |
| C1 | C6 | C5 | H51 | 180.0° | 179.7° |
| C6 | C1 | O1 | P1 | 107.2° | 90.2° |
| O1 | C1 | C2 | C3 | 179.5° | 179.9° |
| O1 | C1 | C2 | H21 | 0.5° | 0.0° |
| O1 | C1 | C6 | C5 | 179.5° | 179.8° |
| O1 | C1 | C6 | H61 | 0.5° | 0.3° |
| C1 | O1 | P1 | O2 | 58.9° | 60.1° |
| C1 | O1 | P1 | O3 | 70.6° | 60.0° |
| C1 | O1 | P1 | C8 | 176.2° | 180.0° |
| C2 | C3 | C4 | H31 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | N1 | 179.9° | 179.9° |
| H21 | C2 | C3 | C4 | 179.9° | 180.0° |
| H21 | C2 | C3 | H31 | 0.0° | 0.1° |
| C3 | C4 | C5 | N1 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H51 | 179.9° | 180.0° |
| C3 | C4 | N1 | O4 | 5.7° | 180.0° |
| C3 | C4 | N1 | O5 | 174.9° | 0.0° |
| H31 | C3 | C4 | C5 | 179.9° | 179.9° |
| H31 | C3 | C4 | N1 | 0.2° | 0.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.8° |
| C4 | C5 | C6 | H61 | 180.0° | 180.0° |
| C5 | C4 | N1 | O4 | 174.2° | 0.0° |
| C5 | C4 | N1 | O5 | 5.2° | 179.9° |
| N1 | C4 | C5 | C6 | 179.9° | 179.8° |
| N1 | C4 | C5 | H51 | 0.2° | 0.0° |
| C4 | N1 | O4 | O5 | 179.3° | 180.0° |
| H51 | C5 | C6 | H61 | 0.0° | 0.2° |
| O1 | P1 | O2 | O3 | 123.4° | 120.0° |
| O1 | P1 | O2 | C8 | 112.3° | 120.0° |
| O1 | P1 | O3 | C8 | 110.4° | 120.0° |
| O1 | P1 | O2 | HO21 | 180.0° | 60.0° |
| O1 | P1 | C8 | C9 | 77.2° | 180.0° |
| O1 | P1 | C8 | H81 | 157.4° | 59.9° |
| O1 | P1 | C8 | H82 | 48.0° | 60.0° |
| O2 | P1 | O3 | C8 | 126.1° | 120.0° |
| O2 | P1 | C8 | C9 | 38.4° | 60.0° |
| O2 | P1 | C8 | H81 | 86.9° | 60.1° |
| O2 | P1 | C8 | H82 | 163.6° | 180.0° |
| O3 | P1 | O2 | HO21 | 56.6° | 180.0° |
| O3 | P1 | C8 | C9 | 169.0° | 60.0° |
| O3 | P1 | C8 | H81 | 43.7° | 179.9° |
| O3 | P1 | C8 | H82 | 65.8° | 60.0° |
| C8 | P1 | O2 | HO21 | 67.7° | 60.0° |
| P1 | C8 | C9 | H81 | 125.3° | 120.1° |
| P1 | C8 | C9 | H82 | 125.2° | 120.0° |
| P1 | C8 | H81 | H82 | 116.1° | 119.9° |
| P1 | C8 | C9 | C10 | 174.4° | 180.0° |
| P1 | C8 | C9 | H91 | 60.3° | 60.0° |
| P1 | C8 | C9 | H92 | 49.1° | 60.0° |
| C9 | C8 | H81 | H82 | 116.1° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 119.9° |
| C8 | C9 | C10 | H92 | 125.3° | 119.9° |
| C8 | C9 | H91 | H92 | 119.7° | 120.0° |
| C8 | C9 | C10 | C11 | 156.4° | 180.0° |
| C8 | C9 | C10 | H101 | 78.3° | 59.9° |
| C8 | C9 | C10 | H102 | 31.1° | 60.0° |
| H81 | C8 | C9 | C10 | 49.1° | 59.9° |
| H81 | C8 | C9 | H91 | 174.4° | 179.9° |
| H81 | C8 | C9 | H92 | 76.2° | 60.1° |
| H82 | C8 | C9 | C10 | 60.4° | 60.0° |
| H82 | C8 | C9 | H91 | 64.9° | 59.9° |
| H82 | C8 | C9 | H92 | 174.3° | 180.0° |
| C10 | C9 | H91 | H92 | 119.7° | 120.1° |
| C9 | C10 | C11 | H101 | 125.3° | 120.1° |
| C9 | C10 | C11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 117.0° | 120.0° |
| C9 | C10 | C11 | N2 | 106.2° | 180.0° |
| C9 | C10 | C11 | O6 | 73.5° | 0.0° |
| H91 | C9 | C10 | C11 | 31.1° | 60.1° |
| H91 | C9 | C10 | H101 | 156.4° | 179.8° |
| H91 | C9 | C10 | H102 | 94.1° | 59.9° |
| H92 | C9 | C10 | C11 | 78.3° | 60.0° |
| H92 | C9 | C10 | H101 | 47.0° | 60.0° |
| H92 | C9 | C10 | H102 | 156.4° | 180.0° |
| C11 | C10 | H101 | H102 | 116.9° | 119.9° |
| C10 | C11 | N2 | O6 | 179.7° | 180.0° |
| C10 | C11 | N2 | C12 | 179.8° | 179.9° |
| C10 | C11 | N2 | HN21 | 0.2° | 0.0° |
| H101 | C10 | C11 | N2 | 128.5° | 59.9° |
| H101 | C10 | C11 | O6 | 51.8° | 120.1° |
| H102 | C10 | C11 | N2 | 19.0° | 60.0° |
| H102 | C10 | C11 | O6 | 161.3° | 120.0° |
| C11 | N2 | C12 | HN21 | 180.0° | 179.9° |
| C11 | N2 | C12 | C13 | 149.7° | 180.0° |
| C11 | N2 | C12 | H121 | 24.4° | 60.0° |
| C11 | N2 | C12 | H122 | 85.1° | 59.9° |
| O6 | C11 | N2 | C12 | 0.1° | 0.1° |
| O6 | C11 | N2 | HN21 | 179.9° | 180.0° |
| N2 | C12 | C13 | H121 | 125.3° | 119.9° |
| N2 | C12 | C13 | H122 | 125.3° | 120.1° |
| N2 | C12 | H121 | H122 | 116.7° | 119.9° |
| N2 | C12 | C13 | C14 | 149.5° | 180.0° |
| N2 | C12 | C13 | H131 | 24.2° | 59.9° |
| N2 | C12 | C13 | H132 | 85.3° | 60.0° |
| HN21 | N2 | C12 | C13 | 30.3° | 0.0° |
| HN21 | N2 | C12 | H121 | 155.5° | 120.0° |
| HN21 | N2 | C12 | H122 | 94.9° | 120.1° |
| C13 | C12 | H121 | H122 | 116.5° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 120.1° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 117.0° | 119.9° |
| C12 | C13 | C14 | C15 | 126.3° | 180.0° |
| C12 | C13 | C14 | H141 | 108.4° | 60.0° |
| C12 | C13 | C14 | H142 | 1.0° | 60.0° |
| H121 | C12 | C13 | C14 | 85.3° | 60.0° |
| H121 | C12 | C13 | H131 | 149.5° | 179.9° |
| H121 | C12 | C13 | H132 | 40.0° | 60.0° |
| H122 | C12 | C13 | C14 | 24.2° | 60.0° |
| H122 | C12 | C13 | H131 | 101.1° | 60.1° |
| H122 | C12 | C13 | H132 | 149.4° | 180.0° |
| C14 | C13 | H131 | H132 | 116.9° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 116.2° | 120.0° |
| C13 | C14 | C15 | C16 | 140.8° | 180.0° |
| C13 | C14 | C15 | H151 | 94.0° | 60.0° |
| C13 | C14 | C15 | H152 | 15.5° | 60.1° |
| H131 | C13 | C14 | C15 | 1.0° | 59.9° |
| H131 | C13 | C14 | H141 | 126.3° | 179.9° |
| H131 | C13 | C14 | H142 | 124.2° | 60.1° |
| H132 | C13 | C14 | C15 | 108.4° | 60.0° |
| H132 | C13 | C14 | H141 | 16.9° | 60.0° |
| H132 | C13 | C14 | H142 | 126.3° | 180.0° |
| C15 | C14 | H141 | H142 | 116.2° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.1° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 115.6° | 120.1° |
| C14 | C15 | C16 | C17 | 143.4° | 180.0° |
| C14 | C15 | C16 | H161 | 18.1° | 60.0° |
| C14 | C15 | C16 | H162 | 91.4° | 60.0° |
| H141 | C14 | C15 | C16 | 15.5° | 60.0° |
| H141 | C14 | C15 | H151 | 140.7° | 180.0° |
| H141 | C14 | C15 | H152 | 109.8° | 59.9° |
| H142 | C14 | C15 | C16 | 94.0° | 60.0° |
| H142 | C14 | C15 | H151 | 31.3° | 60.0° |
| H142 | C14 | C15 | H152 | 140.8° | 179.9° |
| C16 | C15 | H151 | H152 | 115.6° | 119.9° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 115.7° | 119.9° |
| C15 | C16 | C17 | O7 | 25.9° | 0.0° |
| C15 | C16 | C17 | O8 | 154.5° | 180.0° |
| H151 | C15 | C16 | C17 | 91.3° | 59.9° |
| H151 | C15 | C16 | H161 | 143.4° | 180.0° |
| H151 | C15 | C16 | H162 | 33.9° | 60.1° |
| H152 | C15 | C16 | C17 | 18.1° | 60.0° |
| H152 | C15 | C16 | H161 | 107.2° | 60.0° |
| H152 | C15 | C16 | H162 | 143.3° | 179.9° |
| C17 | C16 | H161 | H162 | 115.7° | 120.0° |
| C16 | C17 | O7 | O8 | 179.6° | 180.0° |
| C16 | C17 | O8 | HO81 | 180.0° | 180.0° |
| H161 | C16 | C17 | O7 | 151.2° | 120.0° |
| H161 | C16 | C17 | O8 | 29.2° | 60.0° |
| H162 | C16 | C17 | O7 | 99.4° | 120.0° |
| H162 | C16 | C17 | O8 | 80.3° | 60.0° |
| O7 | C17 | O8 | HO81 | 0.4° | 0.0° |
