299
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C11 | sing | 1.47Å | 1.44Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | O13 | sing | 1.35Å | 1.42Å | |
| C6 | C12 | sing | 1.47Å | 1.48Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C11 | O20 | doub | 1.21Å | 1.37Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | O22 | doub | 1.21Å | 1.23Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| O13 | P14 | sing | 1.61Å | 1.52Å | |
| P14 | O15 | sing | 1.61Å | 1.50Å | |
| P14 | O16 | sing | 1.61Å | 1.52Å | |
| P14 | O17 | doub | 1.48Å | 1.45Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.8° | 120.3° |
| C2 | C1 | H1 | 118.3° | 119.9° |
| C1 | C2 | C3 | 116.8° | 120.6° |
| C1 | C2 | C7 | 119.2° | 119.7° |
| C6 | C1 | H1 | 119.8° | 119.8° |
| C1 | C6 | C5 | 119.4° | 119.7° |
| C1 | C6 | C12 | 116.7° | 120.2° |
| C3 | C2 | C7 | 124.0° | 119.6° |
| C2 | C3 | C4 | 122.6° | 120.2° |
| C2 | C3 | H3 | 118.9° | 119.9° |
| C2 | C7 | H71 | 119.2° | 109.5° |
| C2 | C7 | H72 | 108.7° | 109.5° |
| C2 | C7 | H73 | 108.7° | 109.5° |
| C4 | C3 | H3 | 118.5° | 119.9° |
| C3 | C4 | C5 | 120.0° | 119.7° |
| C3 | C4 | C11 | 117.5° | 120.1° |
| C5 | C4 | C11 | 122.5° | 120.1° |
| C4 | C5 | C6 | 119.3° | 119.4° |
| C4 | C5 | O13 | 122.5° | 120.3° |
| C4 | C11 | O20 | 130.7° | 120.0° |
| C4 | C11 | H11 | 117.9° | 120.0° |
| C6 | C5 | O13 | 117.8° | 120.3° |
| C5 | C6 | C12 | 123.7° | 120.1° |
| C5 | O13 | P14 | 122.4° | 106.8° |
| C6 | C12 | O22 | 123.2° | 120.0° |
| C6 | C12 | H12 | 128.2° | 120.0° |
| H71 | C7 | H72 | 108.7° | 109.4° |
| H71 | C7 | H73 | 108.7° | 109.5° |
| H72 | C7 | H73 | 101.4° | 109.5° |
| O20 | C11 | H11 | 111.4° | 120.0° |
| O22 | C12 | H12 | 108.6° | 120.0° |
| O13 | P14 | O15 | 101.8° | 109.5° |
| O13 | P14 | O16 | 111.8° | 109.5° |
| O13 | P14 | O17 | 112.7° | 109.5° |
| O15 | P14 | O16 | 108.2° | 109.4° |
| O15 | P14 | O17 | 108.9° | 109.5° |
| P14 | O15 | H15 | 101.9° | 106.9° |
| O16 | P14 | O17 | 112.7° | 109.4° |
| P14 | O16 | H16 | 111.8° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | C7 | 178.4° | 179.7° |
| C1 | C2 | C3 | C4 | 4.7° | 0.2° |
| C1 | C2 | C3 | H3 | 175.3° | 179.7° |
| C2 | C1 | C6 | C5 | 2.7° | 0.4° |
| C2 | C1 | C6 | C12 | 172.8° | 179.8° |
| C1 | C2 | C7 | H71 | 180.0° | 90.2° |
| C1 | C2 | C7 | H72 | 54.8° | 29.7° |
| C1 | C2 | C7 | H73 | 54.8° | 149.7° |
| C6 | C1 | C2 | C3 | 1.2° | 0.4° |
| C6 | C1 | C2 | C7 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 3.2° | 0.2° |
| C1 | C6 | C5 | C12 | 175.1° | 179.8° |
| C1 | C6 | C5 | O13 | 176.1° | 179.8° |
| C1 | C6 | C12 | O22 | 58.4° | 0.2° |
| C1 | C6 | C12 | H12 | 121.6° | 179.8° |
| H1 | C1 | C2 | C3 | 178.8° | 180.0° |
| H1 | C1 | C2 | C7 | 0.3° | 0.3° |
| H1 | C1 | C6 | C5 | 177.3° | 180.0° |
| H1 | C1 | C6 | C12 | 7.2° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 4.2° | 0.1° |
| C2 | C3 | C4 | C11 | 178.3° | 180.0° |
| C3 | C2 | C7 | H71 | 1.6° | 90.1° |
| C3 | C2 | C7 | H72 | 126.8° | 150.0° |
| C3 | C2 | C7 | H73 | 123.6° | 30.0° |
| C7 | C2 | C3 | C4 | 176.9° | 179.9° |
| C7 | C2 | C3 | H3 | 3.1° | 0.0° |
| C2 | C7 | H71 | H72 | 125.2° | 120.0° |
| C2 | C7 | H71 | H73 | 125.2° | 120.1° |
| C2 | C7 | H72 | H73 | 114.4° | 120.0° |
| C3 | C4 | C5 | C11 | 177.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | O13 | 172.5° | 179.9° |
| C3 | C4 | C11 | O20 | 103.5° | 0.1° |
| C3 | C4 | C11 | H11 | 76.5° | 179.9° |
| H3 | C3 | C4 | C5 | 175.7° | 180.0° |
| H3 | C3 | C4 | C11 | 1.7° | 0.1° |
| C4 | C5 | C6 | O13 | 172.9° | 180.0° |
| C4 | C5 | C6 | C12 | 171.9° | 180.0° |
| C5 | C4 | C11 | O20 | 79.1° | 180.0° |
| C5 | C4 | C11 | H11 | 100.8° | 0.0° |
| C4 | C5 | O13 | P14 | 89.1° | 90.0° |
| C11 | C4 | C5 | C6 | 177.4° | 180.0° |
| C11 | C4 | C5 | O13 | 4.8° | 0.0° |
| C4 | C11 | O20 | H11 | 180.0° | 179.9° |
| C5 | C6 | C12 | O22 | 116.9° | 180.0° |
| C5 | C6 | C12 | H12 | 63.1° | 0.0° |
| C6 | C5 | O13 | P14 | 98.2° | 90.0° |
| O13 | C5 | C6 | C12 | 1.0° | 0.0° |
| C5 | O13 | P14 | O15 | 175.5° | 180.0° |
| C5 | O13 | P14 | O16 | 60.2° | 60.0° |
| C5 | O13 | P14 | O17 | 68.0° | 60.0° |
| C6 | C12 | O22 | H12 | 180.0° | 180.0° |
| H71 | C7 | H72 | H73 | 114.4° | 120.0° |
| O13 | P14 | O15 | O16 | 117.9° | 120.0° |
| O13 | P14 | O15 | O17 | 119.3° | 120.0° |
| O13 | P14 | O16 | O17 | 128.2° | 120.0° |
| O13 | P14 | O15 | H15 | 179.9° | 180.0° |
| O13 | P14 | O16 | H16 | 180.0° | 60.0° |
| O15 | P14 | O16 | O17 | 120.5° | 119.9° |
| O15 | P14 | O16 | H16 | 68.6° | 60.0° |
| O16 | P14 | O15 | H15 | 62.0° | 60.0° |
| O17 | P14 | O15 | H15 | 60.8° | 60.0° |
| O17 | P14 | O16 | H16 | 51.9° | 180.0° |
