PIC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.46Å | |
C1 | F1 | sing | 1.40Å | 1.36Å | |
C1 | F2 | sing | 1.40Å | 1.35Å | |
C1 | P | sing | 1.82Å | 1.81Å | |
C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
C2 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
C3 | HC3 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
C7 | C12 | sing | 1.48Å | 1.53Å | |
C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
C8 | HC8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
C9 | HC9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C5 | doub | 1.42Å | 1.44Å | Aromatic |
C11 | HC11 | sing | 1.08Å | 1.10Å | |
C12 | O1 | sing | 1.35Å | 1.27Å | |
C12 | O2 | doub | 1.22Å | 1.25Å | |
C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
C4 | HC4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C6 | HC6 | sing | 1.08Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
P | OP1 | sing | 1.61Å | 1.49Å | |
P | OP2 | sing | 1.61Å | 1.49Å | |
P | OP3 | doub | 1.48Å | 1.66Å | |
OP1 | HOP1 | sing | 0.97Å | 0.95Å | |
OP2 | HOP2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | F1 | 110.5° | 109.5° |
C2 | C1 | F2 | 108.9° | 109.5° |
C2 | C1 | P | 111.9° | 109.5° |
C1 | C2 | C3 | 120.5° | 119.5° |
C1 | C2 | C11 | 119.9° | 119.5° |
F1 | C1 | F2 | 106.7° | 109.5° |
F1 | C1 | P | 106.8° | 109.4° |
F2 | C1 | P | 112.0° | 109.5° |
C1 | P | OP1 | 109.8° | 109.4° |
C1 | P | OP2 | 113.6° | 109.5° |
C1 | P | OP3 | 117.5° | 109.5° |
C3 | C2 | C11 | 119.6° | 121.0° |
C2 | C3 | C4 | 122.0° | 121.0° |
C2 | C3 | HC3 | 119.9° | 119.5° |
C2 | C11 | C10 | 119.6° | 119.8° |
C2 | C11 | HC11 | 120.6° | 120.1° |
C4 | C3 | HC3 | 118.1° | 119.5° |
C3 | C4 | C5 | 119.0° | 119.6° |
C3 | C4 | HC4 | 119.9° | 120.1° |
C8 | C7 | C12 | 120.8° | 119.7° |
C8 | C7 | C6 | 119.1° | 120.5° |
C7 | C8 | C9 | 122.6° | 120.8° |
C7 | C8 | HC8 | 119.3° | 119.6° |
C12 | C7 | C6 | 120.1° | 119.8° |
C7 | C12 | O1 | 120.9° | 120.0° |
C7 | C12 | O2 | 117.8° | 120.0° |
C7 | C6 | C5 | 120.0° | 119.4° |
C7 | C6 | HC6 | 119.1° | 120.3° |
C9 | C8 | HC8 | 118.1° | 119.6° |
C8 | C9 | C10 | 118.9° | 120.1° |
C8 | C9 | HC9 | 120.7° | 120.0° |
C10 | C9 | HC9 | 120.4° | 120.0° |
C9 | C10 | C11 | 120.5° | 121.1° |
C9 | C10 | C5 | 119.5° | 119.7° |
C11 | C10 | C5 | 120.0° | 119.2° |
C10 | C11 | HC11 | 119.8° | 120.1° |
C10 | C5 | C4 | 119.8° | 119.4° |
C10 | C5 | C6 | 120.0° | 119.5° |
O1 | C12 | O2 | 121.3° | 120.0° |
C12 | O1 | HO1 | 120.9° | 120.0° |
C5 | C4 | HC4 | 121.1° | 120.2° |
C4 | C5 | C6 | 120.2° | 121.0° |
C5 | C6 | HC6 | 121.0° | 120.3° |
OP1 | P | OP2 | 100.6° | 109.4° |
OP1 | P | OP3 | 107.9° | 109.5° |
P | OP1 | HOP1 | 109.8° | 106.8° |
OP2 | P | OP3 | 106.0° | 109.5° |
P | OP2 | HOP2 | 113.7° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | F1 | F2 | 118.2° | 120.0° |
C2 | C1 | F1 | P | 121.9° | 120.0° |
C2 | C1 | F2 | P | 124.2° | 120.0° |
C1 | C2 | C3 | C11 | 178.5° | 180.0° |
C1 | C2 | C3 | C4 | 179.4° | 180.0° |
C1 | C2 | C3 | HC3 | 0.6° | 0.0° |
C1 | C2 | C11 | C10 | 179.3° | 180.0° |
C1 | C2 | C11 | HC11 | 0.7° | 0.1° |
C2 | C1 | P | OP1 | 179.6° | 55.9° |
C2 | C1 | P | OP2 | 68.6° | 64.0° |
C2 | C1 | P | OP3 | 55.8° | 175.9° |
F1 | C1 | F2 | P | 116.5° | 119.9° |
F1 | C1 | C2 | C3 | 44.3° | 30.2° |
F1 | C1 | C2 | C11 | 134.2° | 149.8° |
F1 | C1 | P | OP1 | 58.6° | 175.9° |
F1 | C1 | P | OP2 | 170.3° | 56.0° |
F1 | C1 | P | OP3 | 65.3° | 64.1° |
F2 | C1 | C2 | C3 | 161.1° | 150.2° |
F2 | C1 | C2 | C11 | 17.4° | 29.8° |
F2 | C1 | P | OP1 | 57.9° | 64.1° |
F2 | C1 | P | OP2 | 53.9° | 175.9° |
F2 | C1 | P | OP3 | 178.3° | 55.9° |
P | C1 | C2 | C3 | 74.6° | 89.7° |
P | C1 | C2 | C11 | 106.9° | 90.2° |
C1 | P | OP1 | OP2 | 120.0° | 120.0° |
C1 | P | OP1 | OP3 | 129.2° | 120.0° |
C1 | P | OP2 | OP3 | 130.4° | 120.1° |
C1 | P | OP1 | HOP1 | 180.0° | 180.0° |
C1 | P | OP2 | HOP2 | 180.0° | 60.1° |
C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
C3 | C2 | C11 | C10 | 0.8° | 0.0° |
C3 | C2 | C11 | HC11 | 179.2° | 179.9° |
C2 | C3 | C4 | C5 | 0.7° | 0.1° |
C2 | C3 | C4 | HC4 | 179.3° | 179.9° |
C11 | C2 | C3 | C4 | 0.9° | 0.1° |
C11 | C2 | C3 | HC3 | 179.1° | 180.0° |
C2 | C11 | C10 | C9 | 179.2° | 180.0° |
C2 | C11 | C10 | HC11 | 180.0° | 179.9° |
C2 | C11 | C10 | C5 | 0.5° | 0.1° |
C3 | C4 | C5 | C10 | 0.3° | 0.1° |
C3 | C4 | C5 | HC4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 179.6° | 179.7° |
HC3 | C3 | C4 | C5 | 179.3° | 180.0° |
HC3 | C3 | C4 | HC4 | 0.7° | 0.0° |
C8 | C7 | C12 | C6 | 179.2° | 179.7° |
C7 | C8 | C9 | HC8 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 1.0° | 0.0° |
C7 | C8 | C9 | HC9 | 179.0° | 179.9° |
C8 | C7 | C12 | O1 | 179.6° | 0.0° |
C8 | C7 | C12 | O2 | 1.1° | 180.0° |
C8 | C7 | C6 | C5 | 0.4° | 0.5° |
C8 | C7 | C6 | HC6 | 179.5° | 179.8° |
C12 | C7 | C8 | C9 | 179.7° | 180.0° |
C12 | C7 | C8 | HC8 | 0.4° | 0.0° |
C7 | C12 | O1 | O2 | 178.5° | 180.0° |
C12 | C7 | C6 | C5 | 178.7° | 179.8° |
C12 | C7 | C6 | HC6 | 1.3° | 0.0° |
C7 | C12 | O1 | HO1 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 0.5° | 0.3° |
C6 | C7 | C8 | HC8 | 179.6° | 179.7° |
C7 | C6 | C5 | C10 | 0.8° | 0.5° |
C6 | C7 | C12 | O1 | 1.2° | 179.7° |
C6 | C7 | C12 | O2 | 179.8° | 0.3° |
C7 | C6 | C5 | C4 | 180.0° | 179.7° |
C7 | C6 | C5 | HC6 | 179.9° | 179.7° |
C8 | C9 | C10 | HC9 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 179.7° | 180.0° |
C8 | C9 | C10 | C5 | 0.6° | 0.0° |
HC8 | C8 | C9 | C10 | 179.0° | 180.0° |
HC8 | C8 | C9 | HC9 | 1.0° | 0.1° |
C9 | C10 | C11 | C5 | 179.7° | 179.9° |
C9 | C10 | C11 | HC11 | 0.8° | 0.1° |
C9 | C10 | C5 | C4 | 179.4° | 180.0° |
C9 | C10 | C5 | C6 | 0.2° | 0.2° |
HC9 | C9 | C10 | C11 | 0.4° | 0.1° |
HC9 | C9 | C10 | C5 | 179.3° | 180.0° |
C11 | C10 | C5 | C4 | 0.2° | 0.1° |
C11 | C10 | C5 | C6 | 179.4° | 179.8° |
C5 | C10 | C11 | HC11 | 179.5° | 180.0° |
C10 | C5 | C4 | C6 | 179.2° | 179.8° |
C10 | C5 | C4 | HC4 | 179.6° | 179.9° |
C10 | C5 | C6 | HC6 | 179.1° | 179.8° |
O2 | C12 | O1 | HO1 | 1.5° | 0.0° |
C4 | C5 | C6 | HC6 | 0.1° | 0.0° |
HC4 | C4 | C5 | C6 | 0.4° | 0.3° |
OP1 | P | OP2 | OP3 | 112.3° | 120.0° |
OP1 | P | OP2 | HOP2 | 62.8° | 59.9° |
OP2 | P | OP1 | HOP1 | 59.9° | 60.0° |
OP3 | P | OP1 | HOP1 | 50.8° | 60.0° |
OP3 | P | OP2 | HOP2 | 49.5° | 179.9° |