4OJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | O12 | sing | 1.36Å | 1.38Å | |
C6 | C7 | sing | 1.51Å | 1.52Å | |
O12 | P13 | sing | 1.61Å | 1.58Å | |
P13 | O1P | doub | 1.48Å | 1.47Å | |
P13 | O2P | sing | 1.61Å | 1.49Å | |
P13 | O3P | sing | 1.61Å | 47.60Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H71C | sing | 1.09Å | 1.10Å | |
C7 | H72C | sing | 1.09Å | 1.10Å | |
C7 | H73C | sing | 1.09Å | 1.10Å | |
O2P | HO2P | sing | 0.97Å | 0.95Å | |
O3P | HO3P | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.3° | 120.0° |
C1 | C2 | C3 | 121.0° | 120.1° |
C2 | C1 | H1 | 120.4° | 120.0° |
C1 | C2 | H2 | 119.5° | 119.9° |
C1 | C6 | C5 | 119.9° | 119.9° |
C1 | C6 | C7 | 121.5° | 120.0° |
C6 | C1 | H1 | 120.4° | 120.0° |
C2 | C3 | C4 | 119.3° | 120.1° |
C3 | C2 | H2 | 119.5° | 119.9° |
C2 | C3 | H3 | 120.3° | 120.0° |
C3 | C4 | C5 | 119.8° | 119.9° |
C4 | C3 | H3 | 120.3° | 120.0° |
C3 | C4 | H4 | 120.1° | 120.0° |
C4 | C5 | C6 | 120.8° | 119.9° |
C4 | C5 | O12 | 122.2° | 120.0° |
C5 | C4 | H4 | 120.1° | 120.1° |
C6 | C5 | O12 | 117.0° | 120.1° |
C5 | C6 | C7 | 118.7° | 120.1° |
C5 | O12 | P13 | 128.6° | 114.1° |
C6 | C7 | H71C | 109.5° | 109.5° |
C6 | C7 | H72C | 109.5° | 109.4° |
C6 | C7 | H73C | 109.4° | 109.5° |
O12 | P13 | O1P | 112.2° | 109.5° |
O12 | P13 | O2P | 107.1° | 109.5° |
O12 | P13 | O3P | 98.1° | 109.5° |
O1P | P13 | O2P | 111.7° | 109.5° |
O1P | P13 | O3P | 114.1° | 109.4° |
O2P | P13 | O3P | 112.7° | 109.5° |
P13 | O2P | HO2P | 109.5° | 114.0° |
P13 | O3P | HO3P | 90.0° | 114.0° |
H71C | C7 | H72C | 109.4° | 109.4° |
H71C | C7 | H73C | 109.5° | 109.5° |
H72C | C7 | H73C | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.2° | 0.0° |
C2 | C1 | C6 | C5 | 0.2° | 0.1° |
C2 | C1 | C6 | C7 | 179.9° | 180.0° |
C1 | C2 | C3 | H3 | 179.8° | 180.0° |
C6 | C1 | C2 | C3 | 0.0° | 0.0° |
C1 | C6 | C5 | C4 | 0.2° | 0.1° |
C1 | C6 | C5 | C7 | 179.7° | 179.9° |
C1 | C6 | C5 | O12 | 179.3° | 179.9° |
C6 | C1 | C2 | H2 | 180.0° | 180.0° |
C1 | C6 | C7 | H71C | 90.2° | 90.0° |
C1 | C6 | C7 | H72C | 149.8° | 150.0° |
C1 | C6 | C7 | H73C | 29.8° | 30.1° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C3 | C2 | C1 | H1 | 180.0° | 179.7° |
C2 | C3 | C4 | H4 | 179.8° | 179.9° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.0° |
C3 | C4 | C5 | O12 | 179.4° | 180.0° |
C4 | C3 | C2 | H2 | 179.8° | 180.0° |
C4 | C5 | C6 | O12 | 179.4° | 180.0° |
C4 | C5 | C6 | C7 | 179.8° | 180.0° |
C4 | C5 | O12 | P13 | 87.3° | 75.0° |
C5 | C4 | C3 | H3 | 179.7° | 180.0° |
C6 | C5 | O12 | P13 | 93.3° | 105.0° |
C5 | C6 | C1 | H1 | 179.9° | 179.8° |
C6 | C5 | C4 | H4 | 179.9° | 180.0° |
C5 | C6 | C7 | H71C | 90.1° | 89.9° |
C5 | C6 | C7 | H72C | 29.8° | 30.0° |
C5 | C6 | C7 | H73C | 149.8° | 150.0° |
O12 | C5 | C6 | C7 | 0.4° | 0.0° |
C5 | O12 | P13 | O1P | 8.8° | 54.9° |
C5 | O12 | P13 | O2P | 131.7° | 175.0° |
C5 | O12 | P13 | O3P | 111.4° | 65.0° |
O12 | C5 | C4 | H4 | 0.6° | 0.0° |
C7 | C6 | C1 | H1 | 0.2° | 0.3° |
C6 | C7 | H71C | H72C | 120.0° | 120.0° |
C6 | C7 | H71C | H73C | 120.0° | 120.0° |
C6 | C7 | H72C | H73C | 120.0° | 120.0° |
O12 | P13 | O1P | O2P | 120.3° | 120.0° |
O12 | P13 | O1P | O3P | 110.4° | 120.0° |
O12 | P13 | O2P | O3P | 106.8° | 120.0° |
O12 | P13 | O2P | HO2P | 123.3° | 180.0° |
O12 | P13 | O3P | HO3P | 90.0° | 60.0° |
O1P | P13 | O2P | O3P | 130.0° | 120.0° |
O1P | P13 | O2P | HO2P | 0.0° | 60.0° |
O1P | P13 | O3P | HO3P | 90.0° | 180.0° |
O2P | P13 | O3P | HO3P | 90.0° | 60.0° |
O3P | P13 | O2P | HO2P | 129.9° | 59.9° |
H1 | C1 | C2 | H2 | 0.1° | 0.3° |
H2 | C2 | C3 | H3 | 0.3° | 0.1° |
H3 | C3 | C4 | H4 | 0.3° | 0.0° |
H71C | C7 | H72C | H73C | 120.0° | 120.1° |