22J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA1 | CA1 | doub | 1.21Å | 1.25Å | |
| CA1 | OA2 | sing | 1.35Å | 1.25Å | |
| CA1 | CA2 | sing | 1.49Å | 1.45Å | |
| FA5 | CA5 | sing | 1.40Å | 1.39Å | |
| CA3 | CA2 | sing | 1.47Å | 1.49Å | |
| CA3 | CA4 | doub | 1.34Å | 1.33Å | |
| CA2 | OA3 | doub | 1.21Å | 1.23Å | |
| CB6 | CB3 | doub | 1.38Å | 1.42Å | Aromatic |
| CB6 | CB1 | sing | 1.40Å | 1.40Å | Aromatic |
| CB3 | CB4 | sing | 1.38Å | 1.38Å | Aromatic |
| CA5 | CA6 | sing | 1.51Å | 1.47Å | |
| CA5 | CA4 | sing | 1.51Å | 1.47Å | |
| CA6 | CB1 | sing | 1.47Å | 1.50Å | |
| CA6 | OA4 | doub | 1.21Å | 1.23Å | |
| CB1 | CB2 | doub | 1.40Å | 1.37Å | Aromatic |
| CB4 | CB5 | doub | 1.38Å | 1.38Å | Aromatic |
| CB2 | CB5 | sing | 1.38Å | 1.40Å | Aromatic |
| CB2 | FB2 | sing | 1.35Å | 1.35Å | |
| OA2 | H1 | sing | 0.97Å | 0.95Å | |
| CA3 | H3 | sing | 1.08Å | 1.08Å | |
| CA4 | H5 | sing | 1.08Å | 1.08Å | |
| CA5 | H6 | sing | 1.09Å | 1.10Å | |
| CB6 | H7 | sing | 1.08Å | 1.08Å | |
| CB3 | H8 | sing | 1.08Å | 1.08Å | |
| CB4 | H9 | sing | 1.08Å | 1.08Å | |
| CB5 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA1 | CA1 | OA2 | 124.7° | 120.0° |
| OA1 | CA1 | CA2 | 116.5° | 120.0° |
| OA2 | CA1 | CA2 | 118.8° | 120.0° |
| CA1 | OA2 | H1 | 109.5° | 117.0° |
| CA1 | CA2 | CA3 | 117.6° | 120.0° |
| CA1 | CA2 | OA3 | 120.2° | 120.0° |
| FA5 | CA5 | CA6 | 112.8° | 109.5° |
| FA5 | CA5 | CA4 | 119.4° | 109.5° |
| FA5 | CA5 | H6 | 95.4° | 109.5° |
| CA2 | CA3 | CA4 | 120.7° | 120.0° |
| CA3 | CA2 | OA3 | 122.0° | 120.0° |
| CA2 | CA3 | H3 | 119.7° | 120.0° |
| CA3 | CA4 | CA5 | 119.5° | 120.0° |
| CA4 | CA3 | H3 | 119.7° | 120.0° |
| CA3 | CA4 | H5 | 120.2° | 120.0° |
| CB3 | CB6 | CB1 | 120.2° | 119.9° |
| CB6 | CB3 | CB4 | 122.0° | 120.2° |
| CB3 | CB6 | H7 | 119.9° | 120.1° |
| CB6 | CB3 | H8 | 119.0° | 119.9° |
| CB6 | CB1 | CA6 | 126.3° | 120.3° |
| CB6 | CB1 | CB2 | 115.5° | 119.6° |
| CB1 | CB6 | H7 | 119.9° | 120.0° |
| CB3 | CB4 | CB5 | 118.5° | 120.4° |
| CB4 | CB3 | H8 | 119.0° | 119.9° |
| CB3 | CB4 | H9 | 120.7° | 119.8° |
| CA6 | CA5 | CA4 | 125.4° | 109.5° |
| CA5 | CA6 | CB1 | 113.4° | 120.0° |
| CA5 | CA6 | OA4 | 118.1° | 120.0° |
| CA6 | CA5 | H6 | 95.1° | 109.5° |
| CA5 | CA4 | H5 | 120.2° | 120.0° |
| CA4 | CA5 | H6 | 95.0° | 109.4° |
| CB1 | CA6 | OA4 | 117.7° | 120.0° |
| CA6 | CB1 | CB2 | 118.2° | 120.2° |
| CB1 | CB2 | CB5 | 125.5° | 119.7° |
| CB1 | CB2 | FB2 | 144.0° | 120.1° |
| CB4 | CB5 | CB2 | 118.2° | 120.2° |
| CB5 | CB4 | H9 | 120.7° | 119.8° |
| CB4 | CB5 | H10 | 120.9° | 119.9° |
| CB5 | CB2 | FB2 | 90.4° | 120.2° |
| CB2 | CB5 | H10 | 120.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA1 | CA1 | OA2 | CA2 | 179.5° | 179.7° |
| OA1 | CA1 | CA2 | CA3 | 15.4° | 0.0° |
| OA1 | CA1 | CA2 | OA3 | 169.8° | 180.0° |
| OA1 | CA1 | OA2 | H1 | 0.0° | 0.1° |
| OA2 | CA1 | CA2 | CA3 | 164.1° | 179.7° |
| OA2 | CA1 | CA2 | OA3 | 10.7° | 0.3° |
| CA1 | CA2 | CA3 | OA3 | 174.7° | 180.0° |
| CA1 | CA2 | CA3 | CA4 | 155.1° | 180.0° |
| CA2 | CA1 | OA2 | H1 | 179.5° | 179.8° |
| CA1 | CA2 | CA3 | H3 | 25.0° | 0.0° |
| FA5 | CA5 | CA4 | CA3 | 42.7° | 5.0° |
| FA5 | CA5 | CA6 | CA4 | 162.1° | 120.0° |
| FA5 | CA5 | CA6 | H6 | 98.0° | 120.0° |
| FA5 | CA5 | CA4 | H6 | 99.1° | 120.0° |
| FA5 | CA5 | CA6 | CB1 | 39.7° | 35.0° |
| FA5 | CA5 | CA6 | OA4 | 176.5° | 145.0° |
| FA5 | CA5 | CA4 | H5 | 137.3° | 175.0° |
| CA2 | CA3 | CA4 | H3 | 180.0° | 179.9° |
| CA2 | CA3 | CA4 | CA5 | 152.1° | 180.0° |
| CA2 | CA3 | CA4 | H5 | 27.9° | 0.0° |
| CA4 | CA3 | CA2 | OA3 | 30.2° | 0.1° |
| CA3 | CA4 | CA5 | CA6 | 118.4° | 125.0° |
| CA3 | CA4 | CA5 | H5 | 180.0° | 180.0° |
| CA3 | CA4 | CA5 | H6 | 141.8° | 115.0° |
| OA3 | CA2 | CA3 | H3 | 149.8° | 180.0° |
| CB3 | CB6 | CB1 | H7 | 180.0° | 180.0° |
| CB6 | CB3 | CB4 | H8 | 180.0° | 180.0° |
| CB3 | CB6 | CB1 | CA6 | 179.7° | 179.9° |
| CB3 | CB6 | CB1 | CB2 | 0.3° | 0.3° |
| CB6 | CB3 | CB4 | CB5 | 0.2° | 0.0° |
| CB6 | CB3 | CB4 | H9 | 179.8° | 179.9° |
| CB1 | CB6 | CB3 | CB4 | 0.1° | 0.0° |
| CB6 | CB1 | CA6 | CA5 | 122.5° | 0.3° |
| CB6 | CB1 | CA6 | CB2 | 179.4° | 179.7° |
| CB6 | CB1 | CA6 | OA4 | 93.5° | 179.7° |
| CB6 | CB1 | CB2 | CB5 | 0.7° | 0.6° |
| CB6 | CB1 | CB2 | FB2 | 179.6° | 179.7° |
| CB1 | CB6 | CB3 | H8 | 179.9° | 180.0° |
| CB3 | CB4 | CB5 | H9 | 180.0° | 180.0° |
| CB3 | CB4 | CB5 | CB2 | 0.5° | 0.3° |
| CB4 | CB3 | CB6 | H7 | 179.9° | 180.0° |
| CB3 | CB4 | CB5 | H10 | 179.5° | 179.9° |
| CA6 | CA5 | CA4 | H6 | 99.9° | 120.0° |
| CA5 | CA6 | CB1 | OA4 | 144.0° | 179.9° |
| CA5 | CA6 | CB1 | CB2 | 56.9° | 180.0° |
| CA6 | CA5 | CA4 | H5 | 61.6° | 55.0° |
| CA4 | CA5 | CA6 | CB1 | 158.2° | 85.0° |
| CA4 | CA5 | CA6 | OA4 | 14.4° | 95.0° |
| CA5 | CA4 | CA3 | H3 | 27.9° | 0.0° |
| CA6 | CB1 | CB2 | CB5 | 179.8° | 179.7° |
| CA6 | CB1 | CB2 | FB2 | 1.0° | 0.0° |
| CB1 | CA6 | CA5 | H6 | 58.4° | 155.0° |
| CA6 | CB1 | CB6 | H7 | 0.3° | 0.0° |
| OA4 | CA6 | CB1 | CB2 | 87.0° | 0.1° |
| OA4 | CA6 | CA5 | H6 | 85.4° | 25.0° |
| CB1 | CB2 | CB5 | CB4 | 0.8° | 0.6° |
| CB1 | CB2 | CB5 | FB2 | 179.3° | 179.7° |
| CB2 | CB1 | CB6 | H7 | 179.7° | 179.7° |
| CB1 | CB2 | CB5 | H10 | 179.2° | 179.6° |
| CB4 | CB5 | CB2 | H10 | 180.0° | 179.8° |
| CB4 | CB5 | CB2 | FB2 | 179.9° | 179.7° |
| CB5 | CB4 | CB3 | H8 | 179.8° | 180.0° |
| CB2 | CB5 | CB4 | H9 | 179.5° | 179.7° |
| FB2 | CB2 | CB5 | H10 | 0.1° | 0.1° |
| H3 | CA3 | CA4 | H5 | 152.0° | 180.0° |
| H5 | CA4 | CA5 | H6 | 38.2° | 65.0° |
| H7 | CB6 | CB3 | H8 | 0.1° | 0.0° |
| H8 | CB3 | CB4 | H9 | 0.2° | 0.0° |
| H9 | CB4 | CB5 | H10 | 0.5° | 0.0° |
