JR7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| CL | C8 | sing | 1.74Å | 1.72Å | |
| C6 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C3 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.43Å | Aromatic |
| N | C3 | sing | 1.39Å | 1.40Å | |
| N | C2 | sing | 1.35Å | 1.42Å | |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.78Å | Aromatic |
| C2 | O | doub | 1.21Å | 1.21Å | |
| C4 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 118.4° | 120.1° |
| C7 | C6 | C5 | 121.2° | 119.8° |
| C6 | C7 | H7 | 120.8° | 120.0° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| C7 | C8 | CL | 117.6° | 119.9° |
| C7 | C8 | C9 | 122.4° | 120.3° |
| C8 | C7 | H7 | 120.8° | 119.9° |
| CL | C8 | C9 | 120.0° | 119.9° |
| C6 | C5 | C4 | 119.2° | 120.1° |
| C6 | C5 | C10 | 118.9° | 119.8° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C8 | C9 | C10 | 119.3° | 120.1° |
| C8 | C9 | H8 | 120.3° | 120.0° |
| C | C1 | C2 | 110.3° | 109.5° |
| C | C1 | H3 | 109.3° | 109.5° |
| C | C1 | H4 | 109.3° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C2 | N | 114.0° | 120.0° |
| C1 | C2 | O | 121.6° | 120.0° |
| C2 | C1 | H3 | 109.2° | 109.5° |
| C2 | C1 | H4 | 109.3° | 109.5° |
| C3 | N1 | C4 | 110.7° | 117.0° |
| N1 | C3 | N | 123.6° | 125.3° |
| N1 | C3 | S | 113.7° | 109.4° |
| N1 | C4 | C5 | 117.1° | 122.3° |
| N1 | C4 | C11 | 114.6° | 115.4° |
| C3 | N | C2 | 127.5° | 120.0° |
| N | C3 | S | 122.1° | 125.3° |
| C3 | N | H5 | 116.2° | 120.0° |
| N | C2 | O | 124.4° | 120.0° |
| C2 | N | H5 | 116.2° | 120.0° |
| C4 | C5 | C10 | 121.9° | 120.1° |
| C5 | C4 | C11 | 128.1° | 122.3° |
| C5 | C10 | C9 | 119.9° | 119.9° |
| C5 | C10 | H9 | 120.1° | 120.0° |
| C9 | C10 | H9 | 120.0° | 120.1° |
| C10 | C9 | H8 | 120.4° | 119.9° |
| C3 | S | C11 | 89.3° | 90.0° |
| C4 | C11 | S | 111.7° | 108.2° |
| C4 | C11 | H10 | 124.1° | 125.9° |
| S | C11 | H10 | 124.2° | 125.9° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H | C | H2 | 109.4° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H7 | 180.0° | 179.5° |
| C6 | C7 | C8 | CL | 179.9° | 179.7° |
| C7 | C6 | C5 | H6 | 180.0° | 179.4° |
| C6 | C7 | C8 | C9 | 0.4° | 0.2° |
| C7 | C6 | C5 | C4 | 177.3° | 179.7° |
| C7 | C6 | C5 | C10 | 1.1° | 0.6° |
| C7 | C8 | CL | C9 | 179.5° | 179.9° |
| C8 | C7 | C6 | C5 | 0.9° | 0.6° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.1° | 179.9° |
| CL | C8 | C9 | C10 | 179.4° | 180.0° |
| CL | C8 | C9 | H8 | 0.6° | 0.1° |
| CL | C8 | C7 | H7 | 0.2° | 0.2° |
| C6 | C5 | C4 | N1 | 19.4° | 179.1° |
| C6 | C5 | C4 | C10 | 176.1° | 179.7° |
| C6 | C5 | C10 | C9 | 0.7° | 0.3° |
| C6 | C5 | C4 | C11 | 164.6° | 0.3° |
| C6 | C5 | C10 | H9 | 179.3° | 179.7° |
| C5 | C6 | C7 | H7 | 179.1° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 179.8° | 179.9° |
| C9 | C8 | C7 | H7 | 179.6° | 179.7° |
| C | C1 | C2 | H3 | 120.1° | 120.0° |
| C | C1 | C2 | H4 | 120.1° | 120.0° |
| C | C1 | C2 | N | 123.6° | 180.0° |
| C | C1 | C2 | O | 54.5° | 0.0° |
| C | C1 | H3 | H4 | 119.6° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | N | C3 | 177.3° | 180.0° |
| C1 | C2 | N | O | 178.1° | 179.9° |
| C2 | C1 | H3 | H4 | 119.6° | 120.0° |
| C2 | C1 | C | H | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C1 | C2 | N | H5 | 2.8° | 0.1° |
| N1 | C3 | N | S | 170.7° | 179.8° |
| N1 | C3 | N | C2 | 167.1° | 179.8° |
| C3 | N1 | C4 | C5 | 178.1° | 179.9° |
| C3 | N1 | C4 | C11 | 1.6° | 0.4° |
| N1 | C3 | S | C11 | 0.3° | 0.1° |
| N1 | C3 | N | H5 | 12.9° | 0.3° |
| C4 | N1 | C3 | N | 170.3° | 179.7° |
| N1 | C4 | C5 | C11 | 176.0° | 179.4° |
| N1 | C4 | C5 | C10 | 164.5° | 0.5° |
| C4 | N1 | C3 | S | 1.1° | 0.1° |
| N1 | C4 | C11 | S | 1.4° | 0.5° |
| N1 | C4 | C11 | H10 | 178.6° | 179.9° |
| C3 | N | C2 | H5 | 180.0° | 179.9° |
| C3 | N | C2 | O | 0.8° | 0.1° |
| N | C3 | S | C11 | 171.3° | 179.9° |
| C2 | N | C3 | S | 3.6° | 0.0° |
| N | C2 | C1 | H3 | 3.5° | 60.0° |
| N | C2 | C1 | H4 | 116.2° | 60.0° |
| C4 | C5 | C10 | C9 | 176.8° | 180.0° |
| C5 | C4 | C11 | S | 177.5° | 179.9° |
| C5 | C4 | C11 | H10 | 2.5° | 0.4° |
| C4 | C5 | C10 | H9 | 3.2° | 0.1° |
| C4 | C5 | C6 | H6 | 2.7° | 0.4° |
| C5 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C5 | C4 | C11 | 11.5° | 180.0° |
| C5 | C10 | C9 | H8 | 179.9° | 180.0° |
| C10 | C5 | C6 | H6 | 178.9° | 180.0° |
| C3 | S | C11 | C4 | 0.7° | 0.3° |
| C3 | S | C11 | H10 | 179.3° | 180.0° |
| S | C3 | N | H5 | 176.4° | 180.0° |
| O | C2 | C1 | H3 | 174.6° | 120.0° |
| O | C2 | C1 | H4 | 65.6° | 120.0° |
| O | C2 | N | H5 | 179.1° | 180.0° |
| C4 | C11 | S | H10 | 180.0° | 179.6° |
| H3 | C1 | C | H | 59.9° | 60.0° |
| H3 | C1 | C | H2 | 60.1° | 60.0° |
| H3 | C1 | C | H1 | 179.9° | 180.0° |
| H4 | C1 | C | H | 59.9° | 180.0° |
| H4 | C1 | C | H2 | 179.9° | 60.0° |
| H4 | C1 | C | H1 | 60.2° | 60.0° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H9 | C10 | C9 | H8 | 0.1° | 0.0° |
| H7 | C7 | C6 | H6 | 0.9° | 0.6° |
