TPF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C1 | sing | 1.43Å | 1.44Å | |
O | HO | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.53Å | 1.56Å | |
C1 | C5 | sing | 1.53Å | 1.54Å | |
C1 | C8 | sing | 1.51Å | 1.58Å | |
C2 | N1 | sing | 1.46Å | 1.48Å | |
C2 | HC21 | sing | 1.09Å | 1.12Å | |
C2 | HC22 | sing | 1.09Å | 1.11Å | |
C5 | N4 | sing | 1.46Å | 1.45Å | |
C5 | HC51 | sing | 1.09Å | 1.12Å | |
C5 | HC52 | sing | 1.09Å | 1.11Å | |
C8 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
C8 | C13 | sing | 1.38Å | 1.45Å | Aromatic |
N1 | C3 | sing | 1.34Å | 1.35Å | Aromatic |
N1 | N3 | sing | 1.40Å | 1.42Å | Aromatic |
C3 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
C3 | HC3 | sing | 1.08Å | 1.10Å | |
N3 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
N2 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
C4 | HC4 | sing | 1.08Å | 1.10Å | |
N4 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
N4 | N6 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | N5 | doub | 1.31Å | 1.30Å | Aromatic |
C6 | HC6 | sing | 1.08Å | 1.10Å | |
N6 | C7 | doub | 1.31Å | 1.30Å | Aromatic |
N5 | C7 | sing | 1.33Å | 1.33Å | Aromatic |
C7 | HC7 | sing | 1.08Å | 1.10Å | |
C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
C9 | HC9 | sing | 1.08Å | 1.10Å | |
C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
C13 | F2 | sing | 1.35Å | 1.34Å | |
C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | F1 | sing | 1.35Å | 1.36Å | |
C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O | HO | 107.4° | 106.9° |
O | C1 | C2 | 107.5° | 109.5° |
O | C1 | C5 | 108.5° | 109.5° |
O | C1 | C8 | 108.2° | 109.4° |
C2 | C1 | C5 | 110.1° | 109.5° |
C2 | C1 | C8 | 110.2° | 109.5° |
C1 | C2 | N1 | 111.6° | 109.5° |
C1 | C2 | HC21 | 111.4° | 109.5° |
C1 | C2 | HC22 | 111.4° | 109.5° |
C5 | C1 | C8 | 112.2° | 109.5° |
C1 | C5 | N4 | 111.5° | 109.5° |
C1 | C5 | HC51 | 111.5° | 109.5° |
C1 | C5 | HC52 | 111.5° | 109.5° |
C1 | C8 | C9 | 119.6° | 120.0° |
C1 | C8 | C13 | 122.3° | 120.0° |
N1 | C2 | HC21 | 111.4° | 109.5° |
N1 | C2 | HC22 | 111.4° | 109.4° |
C2 | N1 | C3 | 127.6° | 126.9° |
C2 | N1 | N3 | 126.6° | 126.8° |
HC21 | C2 | HC22 | 99.0° | 109.5° |
N4 | C5 | HC51 | 111.5° | 109.5° |
N4 | C5 | HC52 | 111.4° | 109.5° |
C5 | N4 | C6 | 128.1° | 126.8° |
C5 | N4 | N6 | 125.5° | 126.9° |
HC51 | C5 | HC52 | 98.9° | 109.5° |
C9 | C8 | C13 | 118.0° | 120.0° |
C8 | C9 | C10 | 120.8° | 120.0° |
C8 | C9 | HC9 | 119.9° | 119.9° |
C8 | C13 | C12 | 120.3° | 120.0° |
C8 | C13 | F2 | 121.2° | 120.0° |
C3 | N1 | N3 | 105.8° | 106.3° |
N1 | C3 | N2 | 108.3° | 108.2° |
N1 | C3 | HC3 | 126.6° | 125.9° |
N1 | N3 | C4 | 107.2° | 106.8° |
N2 | C3 | HC3 | 125.0° | 125.9° |
C3 | N2 | C4 | 109.9° | 109.8° |
N3 | C4 | N2 | 108.8° | 109.0° |
N3 | C4 | HC4 | 125.0° | 125.5° |
N2 | C4 | HC4 | 126.2° | 125.5° |
C6 | N4 | N6 | 106.5° | 106.4° |
N4 | C6 | N5 | 107.9° | 108.1° |
N4 | C6 | HC6 | 127.3° | 126.0° |
N4 | N6 | C7 | 106.7° | 106.8° |
N5 | C6 | HC6 | 124.9° | 125.9° |
C6 | N5 | C7 | 110.0° | 109.8° |
N6 | C7 | N5 | 108.9° | 108.9° |
N6 | C7 | HC7 | 124.5° | 125.6° |
N5 | C7 | HC7 | 126.6° | 125.5° |
C10 | C9 | HC9 | 119.3° | 120.0° |
C9 | C10 | C11 | 120.6° | 120.1° |
C9 | C10 | H10 | 119.6° | 119.9° |
C12 | C13 | F2 | 118.4° | 120.0° |
C13 | C12 | C11 | 120.4° | 120.0° |
C13 | C12 | H12 | 120.0° | 120.0° |
C11 | C10 | H10 | 119.8° | 120.0° |
C10 | C11 | F1 | 120.1° | 120.0° |
C10 | C11 | C12 | 119.8° | 119.9° |
F1 | C11 | C12 | 120.1° | 120.0° |
C11 | C12 | H12 | 119.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C1 | C2 | C5 | 118.0° | 120.0° |
O | C1 | C2 | C8 | 117.7° | 119.9° |
O | C1 | C5 | C8 | 119.5° | 119.9° |
O | C1 | C2 | N1 | 64.0° | 60.0° |
O | C1 | C2 | HC21 | 170.8° | 179.9° |
O | C1 | C2 | HC22 | 61.3° | 59.9° |
O | C1 | C5 | N4 | 63.8° | 59.9° |
O | C1 | C5 | HC51 | 171.0° | 180.0° |
O | C1 | C5 | HC52 | 61.5° | 60.1° |
O | C1 | C8 | C9 | 0.1° | 0.1° |
O | C1 | C8 | C13 | 179.9° | 179.7° |
HO | O | C1 | C2 | 180.0° | 60.0° |
HO | O | C1 | C5 | 60.9° | 180.0° |
HO | O | C1 | C8 | 61.1° | 60.0° |
C2 | C1 | C5 | C8 | 123.2° | 120.0° |
C1 | C2 | N1 | HC21 | 125.2° | 120.1° |
C1 | C2 | N1 | HC22 | 125.3° | 120.0° |
C1 | C2 | HC21 | HC22 | 117.3° | 120.0° |
C2 | C1 | C5 | N4 | 178.9° | 180.0° |
C2 | C1 | C5 | HC51 | 53.6° | 60.0° |
C2 | C1 | C5 | HC52 | 55.8° | 60.0° |
C2 | C1 | C8 | C9 | 117.1° | 120.0° |
C2 | C1 | C8 | C13 | 62.9° | 59.8° |
C1 | C2 | N1 | C3 | 101.4° | 120.1° |
C1 | C2 | N1 | N3 | 78.7° | 60.3° |
C5 | C1 | C2 | N1 | 54.0° | 60.0° |
C5 | C1 | C2 | HC21 | 71.2° | 60.0° |
C5 | C1 | C2 | HC22 | 179.2° | 180.0° |
C1 | C5 | N4 | HC51 | 125.3° | 120.0° |
C1 | C5 | N4 | HC52 | 125.3° | 120.0° |
C1 | C5 | HC51 | HC52 | 117.4° | 120.0° |
C5 | C1 | C8 | C9 | 119.8° | 119.9° |
C5 | C1 | C8 | C13 | 60.2° | 60.3° |
C1 | C5 | N4 | C6 | 69.5° | 120.0° |
C1 | C5 | N4 | N6 | 110.6° | 60.3° |
C8 | C1 | C2 | N1 | 178.3° | 180.0° |
C8 | C1 | C2 | HC21 | 53.1° | 60.0° |
C8 | C1 | C2 | HC22 | 56.4° | 60.0° |
C8 | C1 | C5 | N4 | 55.7° | 60.0° |
C8 | C1 | C5 | HC51 | 69.6° | 60.0° |
C8 | C1 | C5 | HC52 | 179.0° | 180.0° |
C1 | C8 | C9 | C13 | 180.0° | 179.8° |
C1 | C8 | C9 | C10 | 179.9° | 180.0° |
C1 | C8 | C9 | HC9 | 0.1° | 0.1° |
C1 | C8 | C13 | C12 | 179.9° | 179.7° |
C1 | C8 | C13 | F2 | 0.0° | 0.2° |
N1 | C2 | HC21 | HC22 | 117.3° | 120.0° |
C2 | N1 | C3 | N3 | 179.9° | 179.7° |
C2 | N1 | C3 | N2 | 179.9° | 179.9° |
C2 | N1 | C3 | HC3 | 0.1° | 0.2° |
C2 | N1 | N3 | C4 | 179.9° | 179.9° |
HC21 | C2 | N1 | C3 | 133.4° | 0.0° |
HC21 | C2 | N1 | N3 | 46.5° | 179.6° |
HC22 | C2 | N1 | C3 | 23.8° | 120.0° |
HC22 | C2 | N1 | N3 | 156.1° | 59.6° |
N4 | C5 | HC51 | HC52 | 117.3° | 120.0° |
C5 | N4 | C6 | N6 | 179.9° | 179.7° |
C5 | N4 | C6 | N5 | 180.0° | 180.0° |
C5 | N4 | C6 | HC6 | 0.1° | 0.0° |
C5 | N4 | N6 | C7 | 180.0° | 179.9° |
HC51 | C5 | N4 | C6 | 165.3° | 0.0° |
HC51 | C5 | N4 | N6 | 14.7° | 179.6° |
HC52 | C5 | N4 | C6 | 55.9° | 120.0° |
HC52 | C5 | N4 | N6 | 124.1° | 59.7° |
C8 | C9 | C10 | HC9 | 180.0° | 179.9° |
C9 | C8 | C13 | C12 | 0.1° | 0.5° |
C9 | C8 | C13 | F2 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.0° | 0.0° |
C8 | C9 | C10 | H10 | 180.0° | 180.0° |
C13 | C8 | C9 | C10 | 0.1° | 0.3° |
C13 | C8 | C9 | HC9 | 179.9° | 179.7° |
C8 | C13 | C12 | F2 | 179.9° | 179.5° |
C8 | C13 | C12 | C11 | 0.0° | 0.5° |
C8 | C13 | C12 | H12 | 180.0° | 179.7° |
N1 | C3 | N2 | HC3 | 180.0° | 179.9° |
C3 | N1 | N3 | C4 | 0.0° | 0.4° |
N1 | C3 | N2 | C4 | 0.0° | 0.0° |
N3 | N1 | C3 | N2 | 0.0° | 0.3° |
N3 | N1 | C3 | HC3 | 180.0° | 179.8° |
N1 | N3 | C4 | N2 | 0.0° | 0.4° |
N1 | N3 | C4 | HC4 | 180.0° | 179.9° |
C3 | N2 | C4 | N3 | 0.0° | 0.2° |
C3 | N2 | C4 | HC4 | 180.0° | 179.9° |
HC3 | C3 | N2 | C4 | 180.0° | 179.9° |
N3 | C4 | N2 | HC4 | 180.0° | 179.7° |
N4 | C6 | N5 | HC6 | 180.0° | 180.0° |
C6 | N4 | N6 | C7 | 0.0° | 0.4° |
N4 | C6 | N5 | C7 | 0.1° | 0.0° |
N6 | N4 | C6 | N5 | 0.1° | 0.3° |
N6 | N4 | C6 | HC6 | 179.9° | 179.7° |
N4 | N6 | C7 | N5 | 0.0° | 0.4° |
N4 | N6 | C7 | HC7 | 179.9° | 179.9° |
C6 | N5 | C7 | N6 | 0.1° | 0.2° |
C6 | N5 | C7 | HC7 | 179.9° | 180.0° |
HC6 | C6 | N5 | C7 | 179.8° | 180.0° |
N6 | C7 | N5 | HC7 | 180.0° | 179.8° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | F1 | 179.9° | 180.0° |
C9 | C10 | C11 | C12 | 0.1° | 0.1° |
HC9 | C9 | C10 | C11 | 180.0° | 180.0° |
HC9 | C9 | C10 | H10 | 0.0° | 0.0° |
C13 | C12 | C11 | C10 | 0.1° | 0.2° |
C13 | C12 | C11 | F1 | 179.9° | 179.7° |
C13 | C12 | C11 | H12 | 180.0° | 179.9° |
F2 | C13 | C12 | C11 | 179.9° | 179.9° |
F2 | C13 | C12 | H12 | 0.1° | 0.2° |
C10 | C11 | F1 | C12 | 180.0° | 179.9° |
C10 | C11 | C12 | H12 | 179.9° | 180.0° |
H10 | C10 | C11 | F1 | 0.1° | 0.0° |
H10 | C10 | C11 | C12 | 179.9° | 179.9° |
F1 | C11 | C12 | H12 | 0.1° | 0.1° |