CPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.35Å | 1.24Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O1 | doub | 1.22Å | 1.27Å | |
| C3 | C2 | sing | 1.47Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.37Å | |
| C2 | C4 | sing | 1.47Å | 1.42Å | |
| C1 | N1 | sing | 1.34Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C10 | sing | 1.38Å | 1.39Å | |
| N1 | C11 | sing | 1.47Å | 1.45Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | N2 | sing | 1.39Å | 1.39Å | |
| C8 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | N3 | sing | 1.47Å | 1.49Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N3 | C15 | sing | 1.47Å | 1.48Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C7 | F1 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | O3 | doub | 1.22Å | 1.27Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C13 | sing | 1.53Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O2 | HO2 | 109.5° | 117.0° |
| O2 | C3 | O1 | 123.0° | 120.0° |
| O2 | C3 | C2 | 118.0° | 120.1° |
| O1 | C3 | C2 | 119.0° | 120.0° |
| C3 | C2 | C1 | 116.0° | 120.6° |
| C3 | C2 | C4 | 124.5° | 120.5° |
| C1 | C2 | C4 | 119.5° | 118.9° |
| C2 | C1 | N1 | 124.7° | 122.2° |
| C2 | C1 | H1 | 117.7° | 118.9° |
| C2 | C4 | C5 | 115.9° | 117.2° |
| C2 | C4 | O3 | 125.8° | 121.4° |
| N1 | C1 | H1 | 117.6° | 118.9° |
| C1 | N1 | C10 | 119.4° | 122.8° |
| C1 | N1 | C11 | 121.4° | 118.6° |
| C10 | N1 | C11 | 119.1° | 118.6° |
| N1 | C10 | C9 | 120.1° | 120.5° |
| N1 | C10 | C5 | 118.9° | 120.2° |
| N1 | C11 | C12 | 118.3° | 117.5° |
| N1 | C11 | C13 | 119.7° | 117.5° |
| N1 | C11 | H11 | 91.2° | 115.6° |
| C9 | C10 | C5 | 121.0° | 119.3° |
| C10 | C9 | C8 | 121.6° | 119.8° |
| C10 | C9 | H9 | 119.2° | 120.1° |
| C10 | C5 | C6 | 117.7° | 120.3° |
| C10 | C5 | C4 | 121.4° | 118.7° |
| C8 | C9 | H9 | 119.2° | 120.2° |
| C9 | C8 | N2 | 122.4° | 119.7° |
| C9 | C8 | C7 | 116.0° | 120.6° |
| N2 | C8 | C7 | 121.5° | 119.7° |
| C8 | N2 | C17 | 116.9° | 111.0° |
| C8 | N2 | C14 | 118.0° | 111.0° |
| C8 | C7 | F1 | 118.9° | 119.9° |
| C8 | C7 | C6 | 123.3° | 120.3° |
| C17 | N2 | C14 | 111.8° | 110.9° |
| N2 | C17 | C16 | 110.6° | 109.3° |
| N2 | C17 | H171 | 109.1° | 109.4° |
| N2 | C17 | H172 | 109.1° | 109.5° |
| N2 | C14 | C15 | 110.7° | 109.3° |
| N2 | C14 | H141 | 109.1° | 109.5° |
| N2 | C14 | H142 | 109.1° | 109.5° |
| C16 | C17 | H171 | 109.1° | 109.5° |
| C16 | C17 | H172 | 109.1° | 109.5° |
| C17 | C16 | N3 | 109.9° | 109.4° |
| C17 | C16 | H161 | 109.3° | 109.5° |
| C17 | C16 | H162 | 109.3° | 109.5° |
| H171 | C17 | H172 | 109.9° | 109.5° |
| N3 | C16 | H161 | 109.3° | 109.5° |
| N3 | C16 | H162 | 109.3° | 109.5° |
| C16 | N3 | C15 | 111.3° | 110.8° |
| C16 | N3 | HN3 | 108.8° | 111.0° |
| H161 | C16 | H162 | 109.6° | 109.5° |
| C15 | N3 | HN3 | 108.9° | 111.0° |
| N3 | C15 | C14 | 109.5° | 109.4° |
| N3 | C15 | H151 | 109.5° | 109.5° |
| N3 | C15 | H152 | 109.5° | 109.4° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.5° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.9° | 109.5° |
| F1 | C7 | C6 | 117.8° | 119.8° |
| C7 | C6 | C5 | 120.4° | 119.8° |
| C7 | C6 | H6 | 119.8° | 120.1° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C6 | C5 | C4 | 120.9° | 121.0° |
| C5 | C4 | O3 | 118.3° | 121.4° |
| C12 | C11 | C13 | 60.2° | 60.0° |
| C12 | C11 | H11 | 135.6° | 117.5° |
| C11 | C12 | C13 | 59.9° | 60.0° |
| C11 | C12 | H121 | 131.0° | 117.5° |
| C11 | C12 | H122 | 131.0° | 117.5° |
| C13 | C11 | H11 | 134.3° | 117.5° |
| C11 | C13 | C12 | 59.9° | 60.0° |
| C11 | C13 | H131 | 130.9° | 117.5° |
| C11 | C13 | H132 | 130.9° | 117.5° |
| C13 | C12 | H121 | 130.9° | 117.5° |
| C13 | C12 | H122 | 130.9° | 117.5° |
| C12 | C13 | H131 | 130.9° | 117.5° |
| C12 | C13 | H132 | 130.9° | 117.5° |
| H121 | C12 | H122 | 81.7° | 115.6° |
| H131 | C13 | H132 | 81.7° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | O1 | C2 | 178.9° | 180.0° |
| O2 | C3 | C2 | C1 | 1.0° | 180.0° |
| O2 | C3 | C2 | C4 | 176.8° | 0.2° |
| HO2 | O2 | C3 | O1 | 0.0° | 0.0° |
| HO2 | O2 | C3 | C2 | 178.9° | 180.0° |
| O1 | C3 | C2 | C1 | 180.0° | 0.0° |
| O1 | C3 | C2 | C4 | 2.1° | 179.8° |
| C3 | C2 | C1 | C4 | 178.0° | 179.8° |
| C3 | C2 | C1 | N1 | 178.7° | 180.0° |
| C3 | C2 | C1 | H1 | 1.3° | 0.0° |
| C3 | C2 | C4 | C5 | 176.7° | 179.8° |
| C3 | C2 | C4 | O3 | 2.7° | 0.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | C10 | 1.8° | 0.0° |
| C2 | C1 | N1 | C11 | 178.8° | 180.0° |
| C1 | C2 | C4 | C5 | 1.2° | 0.4° |
| C1 | C2 | C4 | O3 | 179.5° | 179.8° |
| C4 | C2 | C1 | N1 | 0.8° | 0.2° |
| C4 | C2 | C1 | H1 | 179.2° | 179.8° |
| C2 | C4 | C5 | C10 | 2.1° | 0.5° |
| C2 | C4 | C5 | C6 | 178.1° | 179.9° |
| C2 | C4 | C5 | O3 | 179.4° | 179.8° |
| C1 | N1 | C10 | C11 | 177.1° | 180.0° |
| C1 | N1 | C10 | C9 | 179.2° | 180.0° |
| C1 | N1 | C10 | C5 | 0.8° | 0.0° |
| C1 | N1 | C11 | C12 | 103.8° | 54.7° |
| C1 | N1 | C11 | C13 | 33.9° | 14.0° |
| C1 | N1 | C11 | H11 | 110.9° | 159.7° |
| H1 | C1 | N1 | C10 | 178.2° | 180.0° |
| H1 | C1 | N1 | C11 | 1.2° | 0.0° |
| N1 | C10 | C9 | C5 | 180.0° | 180.0° |
| N1 | C10 | C9 | C8 | 179.8° | 180.0° |
| N1 | C10 | C9 | H9 | 0.2° | 0.0° |
| N1 | C10 | C5 | C6 | 179.1° | 179.9° |
| N1 | C10 | C5 | C4 | 1.1° | 0.3° |
| C10 | N1 | C11 | C12 | 79.2° | 125.4° |
| C10 | N1 | C11 | C13 | 149.1° | 166.0° |
| C10 | N1 | C11 | H11 | 66.1° | 20.3° |
| C11 | N1 | C10 | C9 | 2.2° | 0.0° |
| C11 | N1 | C10 | C5 | 177.9° | 179.9° |
| N1 | C11 | C12 | C13 | 109.9° | 107.5° |
| N1 | C11 | C12 | H11 | 125.7° | 145.0° |
| N1 | C11 | C13 | H11 | 126.3° | 145.1° |
| N1 | C11 | C12 | H121 | 10.1° | 0.0° |
| N1 | C11 | C12 | H122 | 130.2° | 145.0° |
| N1 | C11 | C13 | H131 | 132.4° | 145.1° |
| N1 | C11 | C13 | H132 | 12.4° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | N2 | 177.2° | 180.0° |
| C10 | C9 | C8 | C7 | 1.0° | 0.0° |
| C9 | C10 | C5 | C6 | 1.0° | 0.1° |
| C9 | C10 | C5 | C4 | 178.8° | 179.7° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C5 | C10 | C9 | H9 | 179.7° | 179.9° |
| C10 | C5 | C6 | C7 | 0.3° | 0.1° |
| C10 | C5 | C6 | C4 | 179.8° | 179.6° |
| C10 | C5 | C6 | H6 | 179.7° | 180.0° |
| C10 | C5 | C4 | O3 | 178.6° | 179.7° |
| C9 | C8 | N2 | C7 | 175.9° | 180.0° |
| C9 | C8 | N2 | C17 | 6.3° | 60.0° |
| C9 | C8 | N2 | C14 | 131.5° | 63.8° |
| C9 | C8 | C7 | F1 | 176.2° | 180.0° |
| C9 | C8 | C7 | C6 | 1.7° | 0.0° |
| H9 | C9 | C8 | N2 | 2.8° | 0.0° |
| H9 | C9 | C8 | C7 | 179.0° | 180.0° |
| C8 | N2 | C17 | C14 | 140.2° | 123.8° |
| C8 | N2 | C17 | C16 | 163.3° | 176.8° |
| C8 | N2 | C17 | H171 | 43.3° | 56.9° |
| C8 | N2 | C17 | H172 | 76.7° | 63.2° |
| C8 | N2 | C14 | C15 | 162.8° | 176.8° |
| C8 | N2 | C14 | H141 | 77.2° | 63.2° |
| C8 | N2 | C14 | H142 | 42.8° | 56.8° |
| N2 | C8 | C7 | F1 | 0.0° | 0.0° |
| N2 | C8 | C7 | C6 | 177.9° | 180.0° |
| C7 | C8 | N2 | C17 | 169.6° | 120.0° |
| C7 | C8 | N2 | C14 | 52.6° | 116.2° |
| C8 | C7 | F1 | C6 | 178.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.1° | 0.1° |
| C8 | C7 | C6 | H6 | 178.9° | 180.0° |
| N2 | C17 | C16 | H171 | 120.0° | 119.9° |
| N2 | C17 | C16 | H172 | 120.0° | 119.9° |
| N2 | C17 | H171 | H172 | 119.6° | 120.0° |
| N2 | C17 | C16 | N3 | 55.6° | 58.5° |
| N2 | C17 | C16 | H161 | 64.4° | 61.6° |
| N2 | C17 | C16 | H162 | 175.7° | 178.4° |
| C17 | N2 | C14 | C15 | 57.4° | 59.3° |
| C17 | N2 | C14 | H141 | 62.6° | 60.6° |
| C17 | N2 | C14 | H142 | 177.4° | 179.3° |
| C14 | N2 | C17 | C16 | 56.4° | 59.4° |
| C14 | N2 | C17 | H171 | 176.5° | 179.3° |
| C14 | N2 | C17 | H172 | 63.5° | 60.6° |
| N2 | C14 | C15 | N3 | 57.4° | 58.4° |
| N2 | C14 | C15 | H141 | 120.0° | 120.0° |
| N2 | C14 | C15 | H142 | 120.0° | 120.0° |
| N2 | C14 | C15 | H151 | 62.6° | 61.6° |
| N2 | C14 | C15 | H152 | 177.4° | 178.3° |
| N2 | C14 | H141 | H142 | 119.5° | 120.1° |
| C16 | C17 | H171 | H172 | 119.5° | 120.1° |
| C17 | C16 | N3 | H161 | 120.0° | 120.0° |
| C17 | C16 | N3 | H162 | 120.0° | 119.9° |
| C17 | C16 | H161 | H162 | 119.8° | 120.0° |
| C17 | C16 | N3 | C15 | 57.3° | 59.4° |
| C17 | C16 | N3 | HN3 | 177.3° | 176.8° |
| H171 | C17 | C16 | N3 | 175.7° | 178.4° |
| H171 | C17 | C16 | H161 | 55.6° | 58.4° |
| H171 | C17 | C16 | H162 | 64.3° | 61.7° |
| H172 | C17 | C16 | N3 | 64.4° | 61.5° |
| H172 | C17 | C16 | H161 | 175.6° | 178.5° |
| H172 | C17 | C16 | H162 | 55.7° | 58.5° |
| N3 | C16 | H161 | H162 | 119.8° | 120.0° |
| C16 | N3 | C15 | HN3 | 120.0° | 123.9° |
| C16 | N3 | C15 | C14 | 58.0° | 59.4° |
| C16 | N3 | C15 | H151 | 62.0° | 60.6° |
| C16 | N3 | C15 | H152 | 178.0° | 179.3° |
| H161 | C16 | N3 | C15 | 62.7° | 60.6° |
| H161 | C16 | N3 | HN3 | 57.3° | 63.2° |
| H162 | C16 | N3 | C15 | 177.3° | 179.3° |
| H162 | C16 | N3 | HN3 | 62.7° | 56.9° |
| N3 | C15 | C14 | H151 | 120.0° | 120.0° |
| N3 | C15 | C14 | H152 | 120.0° | 119.9° |
| N3 | C15 | H151 | H152 | 120.0° | 120.0° |
| N3 | C15 | C14 | H141 | 62.6° | 61.5° |
| N3 | C15 | C14 | H142 | 177.4° | 178.4° |
| HN3 | N3 | C15 | C14 | 178.0° | 176.8° |
| HN3 | N3 | C15 | H151 | 58.0° | 63.2° |
| HN3 | N3 | C15 | H152 | 62.0° | 56.8° |
| C14 | C15 | H151 | H152 | 120.0° | 120.1° |
| C15 | C14 | H141 | H142 | 119.5° | 120.1° |
| H151 | C15 | C14 | H141 | 177.4° | 178.4° |
| H151 | C15 | C14 | H142 | 57.4° | 58.4° |
| H152 | C15 | C14 | H141 | 57.4° | 58.4° |
| H152 | C15 | C14 | H142 | 62.6° | 61.7° |
| F1 | C7 | C6 | C5 | 176.9° | 179.9° |
| F1 | C7 | C6 | H6 | 3.1° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.5° | 179.7° |
| C6 | C5 | C4 | O3 | 1.2° | 0.1° |
| H6 | C6 | C5 | C4 | 0.5° | 0.3° |
| C12 | C11 | C13 | H11 | 126.2° | 107.5° |
| C11 | C12 | C13 | H121 | 120.0° | 107.4° |
| C11 | C12 | C13 | H122 | 120.0° | 107.4° |
| C11 | C12 | H121 | H122 | 138.7° | 145.6° |
| C12 | C11 | C13 | H131 | 120.0° | 107.5° |
| C12 | C11 | C13 | H132 | 120.0° | 107.5° |
| C11 | C13 | H131 | H132 | 138.6° | 145.7° |
| H11 | C11 | C12 | H121 | 115.6° | 145.0° |
| H11 | C11 | C12 | H122 | 4.5° | 0.0° |
| H11 | C11 | C13 | H131 | 6.2° | 0.0° |
| H11 | C11 | C13 | H132 | 113.9° | 145.1° |
| C13 | C12 | H121 | H122 | 138.6° | 145.8° |
| C12 | C13 | H131 | H132 | 138.6° | 145.6° |
| H121 | C12 | C13 | H131 | 120.0° | 145.0° |
| H121 | C12 | C13 | H132 | 0.0° | 0.1° |
| H122 | C12 | C13 | H131 | 0.0° | 0.1° |
| H122 | C12 | C13 | H132 | 120.0° | 145.1° |
