JMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C6B | sing | 1.74Å | 1.65Å | |
| C5B | C4B | doub | 1.38Å | 1.34Å | Aromatic |
| C5B | C6B | sing | 1.38Å | 1.39Å | Aromatic |
| C4B | C3B | sing | 1.38Å | 1.37Å | Aromatic |
| C6B | C1B | doub | 1.39Å | 1.38Å | Aromatic |
| C3B | C7B | sing | 1.51Å | 1.51Å | |
| C3B | C2B | doub | 1.38Å | 1.43Å | Aromatic |
| C1B | N | sing | 1.40Å | 1.40Å | |
| C1B | C2B | sing | 1.39Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.39Å | 1.37Å | |
| C2B | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| OH | C7 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.51Å | |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | OXT | sing | 1.35Å | 1.25Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| OXT | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C7B | H7 | sing | 1.09Å | 1.10Å | |
| C7B | H8 | sing | 1.09Å | 1.10Å | |
| C7B | H9 | sing | 1.09Å | 1.10Å | |
| C4B | H10 | sing | 1.08Å | 1.08Å | |
| C5B | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C6B | C5B | 112.8° | 120.0° |
| CL2 | C6B | C1B | 118.5° | 120.0° |
| C4B | C5B | C6B | 116.6° | 120.1° |
| C5B | C4B | C3B | 119.3° | 120.2° |
| C5B | C4B | H10 | 120.3° | 119.9° |
| C4B | C5B | H11 | 121.7° | 120.0° |
| C5B | C6B | C1B | 128.5° | 119.9° |
| C6B | C5B | H11 | 121.7° | 120.0° |
| C4B | C3B | C7B | 107.3° | 119.9° |
| C4B | C3B | C2B | 123.4° | 120.1° |
| C3B | C4B | H10 | 120.3° | 119.9° |
| C6B | C1B | N | 119.2° | 120.1° |
| C6B | C1B | C2B | 113.4° | 119.8° |
| C7B | C3B | C2B | 129.4° | 120.0° |
| C3B | C7B | H7 | 109.5° | 109.5° |
| C3B | C7B | H8 | 109.4° | 109.5° |
| C3B | C7B | H9 | 109.5° | 109.5° |
| C3B | C2B | C1B | 118.7° | 119.9° |
| C3B | C2B | CL1 | 126.6° | 120.0° |
| N | C1B | C2B | 127.3° | 120.1° |
| C1B | N | C2 | 127.2° | 120.1° |
| C1B | N | H6 | 116.4° | 120.0° |
| C1B | C2B | CL1 | 114.7° | 120.0° |
| N | C2 | C3 | 119.9° | 120.2° |
| N | C2 | C1 | 122.3° | 120.2° |
| C2 | N | H6 | 116.4° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | C1 | 117.6° | 119.7° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.4° |
| C3 | C4 | H4 | 119.5° | 119.8° |
| C4 | C3 | H5 | 119.6° | 119.9° |
| OH | C7 | C1 | 121.4° | 120.0° |
| OH | C7 | OXT | 122.1° | 120.0° |
| C2 | C1 | C7 | 122.4° | 120.2° |
| C2 | C1 | C6 | 121.8° | 119.6° |
| C4 | C5 | C6 | 118.1° | 120.4° |
| C4 | C5 | H3 | 121.0° | 119.8° |
| C5 | C4 | H4 | 119.5° | 119.8° |
| C7 | C1 | C6 | 115.8° | 120.2° |
| C1 | C7 | OXT | 116.3° | 120.0° |
| C1 | C6 | C5 | 120.6° | 119.9° |
| C1 | C6 | H2 | 119.7° | 120.1° |
| C7 | OXT | H1 | 109.5° | 117.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C6 | C5 | H3 | 121.0° | 119.8° |
| H7 | C7B | H8 | 109.5° | 109.5° |
| H7 | C7B | H9 | 109.5° | 109.4° |
| H8 | C7B | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C6B | C5B | C4B | 180.0° | 180.0° |
| CL2 | C6B | C5B | C1B | 174.5° | 179.5° |
| CL2 | C6B | C1B | N | 4.9° | 0.3° |
| CL2 | C6B | C1B | C2B | 178.9° | 180.0° |
| CL2 | C6B | C5B | H11 | 0.0° | 0.2° |
| C4B | C5B | C6B | H11 | 180.0° | 179.8° |
| C5B | C4B | C3B | H10 | 180.0° | 179.9° |
| C4B | C5B | C6B | C1B | 5.6° | 0.5° |
| C5B | C4B | C3B | C7B | 178.1° | 180.0° |
| C5B | C4B | C3B | C2B | 1.6° | 0.1° |
| C6B | C5B | C4B | C3B | 3.6° | 0.3° |
| C5B | C6B | C1B | N | 179.1° | 179.7° |
| C5B | C6B | C1B | C2B | 4.7° | 0.6° |
| C6B | C5B | C4B | H10 | 176.4° | 179.8° |
| C4B | C3B | C7B | C2B | 179.7° | 179.9° |
| C4B | C3B | C2B | C1B | 0.8° | 0.1° |
| C4B | C3B | C2B | CL1 | 178.8° | 179.9° |
| C4B | C3B | C7B | H7 | 90.1° | 89.9° |
| C4B | C3B | C7B | H8 | 149.9° | 30.1° |
| C4B | C3B | C7B | H9 | 29.9° | 150.1° |
| C3B | C4B | C5B | H11 | 176.4° | 179.9° |
| C6B | C1B | C2B | C3B | 2.0° | 0.4° |
| C6B | C1B | N | C2B | 175.6° | 179.7° |
| C6B | C1B | N | C2 | 105.8° | 23.7° |
| C6B | C1B | C2B | CL1 | 179.7° | 179.7° |
| C6B | C1B | N | H6 | 74.2° | 156.3° |
| C1B | C6B | C5B | H11 | 174.4° | 179.7° |
| C7B | C3B | C2B | C1B | 178.9° | 180.0° |
| C7B | C3B | C2B | CL1 | 0.9° | 0.1° |
| C3B | C7B | H7 | H8 | 120.0° | 120.0° |
| C3B | C7B | H7 | H9 | 120.0° | 120.0° |
| C3B | C7B | H8 | H9 | 120.0° | 120.0° |
| C7B | C3B | C4B | H10 | 1.9° | 0.1° |
| C3B | C2B | C1B | N | 177.8° | 179.9° |
| C3B | C2B | C1B | CL1 | 178.2° | 179.9° |
| C2B | C3B | C7B | H7 | 90.2° | 89.9° |
| C2B | C3B | C7B | H8 | 29.8° | 150.0° |
| C2B | C3B | C7B | H9 | 149.8° | 30.0° |
| C2B | C3B | C4B | H10 | 178.4° | 180.0° |
| C1B | N | C2 | H6 | 180.0° | 180.0° |
| N | C1B | C2B | CL1 | 3.9° | 0.0° |
| C1B | N | C2 | C3 | 2.3° | 108.4° |
| C1B | N | C2 | C1 | 173.2° | 72.1° |
| C2B | C1B | N | C2 | 78.6° | 156.6° |
| C2B | C1B | N | H6 | 101.4° | 23.4° |
| N | C2 | C3 | C1 | 175.8° | 179.5° |
| N | C2 | C3 | C4 | 178.7° | 180.0° |
| N | C2 | C1 | C7 | 0.7° | 0.2° |
| N | C2 | C1 | C6 | 177.2° | 180.0° |
| N | C2 | C3 | H5 | 1.4° | 0.6° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 2.9° | 0.3° |
| C3 | C2 | C1 | C7 | 176.4° | 179.7° |
| C3 | C2 | C1 | C6 | 1.5° | 0.5° |
| C2 | C3 | C4 | H4 | 177.0° | 179.7° |
| C3 | C2 | N | H6 | 177.7° | 71.6° |
| C4 | C3 | C2 | C1 | 2.9° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | H3 | 178.5° | 180.0° |
| OH | C7 | C1 | C2 | 41.3° | 6.0° |
| OH | C7 | C1 | OXT | 174.0° | 179.9° |
| OH | C7 | C1 | C6 | 140.7° | 174.2° |
| OH | C7 | OXT | H1 | 0.0° | 0.1° |
| C2 | C1 | C7 | C6 | 178.0° | 179.8° |
| C2 | C1 | C7 | OXT | 144.7° | 174.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H2 | 179.9° | 179.8° |
| C1 | C2 | C3 | H5 | 177.1° | 179.9° |
| C1 | C2 | N | H6 | 6.8° | 107.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 179.9° | 179.9° |
| C5 | C4 | C3 | H5 | 177.1° | 179.7° |
| C7 | C1 | C6 | C5 | 177.9° | 180.0° |
| C1 | C7 | OXT | H1 | 174.0° | 180.0° |
| C7 | C1 | C6 | H2 | 2.1° | 0.0° |
| C6 | C1 | C7 | OXT | 33.3° | 5.8° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | H4 | 178.5° | 180.0° |
| H2 | C6 | C5 | H3 | 0.1° | 0.0° |
| H3 | C5 | C4 | H4 | 1.5° | 0.1° |
| H4 | C4 | C3 | H5 | 2.9° | 0.3° |
| H7 | C7B | H8 | H9 | 120.0° | 120.0° |
| H10 | C4B | C5B | H11 | 3.6° | 0.0° |
