J33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C7 | sing | 1.74Å | 1.74Å | |
| CL2 | C9 | sing | 1.74Å | 1.73Å | |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C6 | sing | 1.51Å | 1.53Å | |
| N1 | C3 | sing | 1.37Å | 1.37Å | |
| C10 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.36Å | 1.42Å | |
| C3 | N3 | doub | 1.31Å | 1.29Å | |
| C3 | N2 | sing | 1.38Å | 1.36Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | N2 | sing | 1.34Å | 1.38Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C7 | C9 | 119.5° | 120.2° |
| CL1 | C7 | C4 | 120.1° | 120.2° |
| CL2 | C9 | C7 | 122.7° | 119.9° |
| CL2 | C9 | C10 | 117.2° | 120.0° |
| C9 | C7 | C4 | 120.4° | 119.6° |
| C7 | C9 | C10 | 120.0° | 120.1° |
| C7 | C4 | C1 | 119.2° | 121.6° |
| C7 | C4 | C5 | 119.7° | 121.0° |
| C9 | C10 | C8 | 120.2° | 120.5° |
| C9 | C10 | H7 | 119.9° | 119.7° |
| C4 | C1 | N1 | 109.9° | 116.0° |
| C1 | C4 | C5 | 121.1° | 117.5° |
| C4 | C1 | H2 | 109.4° | 108.2° |
| C4 | C1 | H1 | 109.4° | 108.2° |
| C1 | N1 | C2 | 124.3° | 132.4° |
| C1 | N1 | C3 | 123.5° | 119.9° |
| N1 | C1 | H2 | 109.4° | 108.1° |
| N1 | C1 | H1 | 109.4° | 108.1° |
| C4 | C5 | C8 | 119.1° | 118.9° |
| C4 | C5 | N3 | 122.5° | 120.4° |
| N1 | C2 | C6 | 100.7° | 104.1° |
| C2 | N1 | C3 | 112.2° | 107.7° |
| N1 | C2 | H3 | 111.6° | 110.5° |
| N1 | C2 | H4 | 111.6° | 110.5° |
| C2 | C6 | O1 | 125.0° | 126.8° |
| C2 | C6 | N2 | 107.6° | 106.4° |
| C6 | C2 | H3 | 111.6° | 110.5° |
| C6 | C2 | H4 | 111.6° | 110.5° |
| N1 | C3 | N3 | 127.8° | 121.3° |
| N1 | C3 | N2 | 108.7° | 110.0° |
| C10 | C8 | C5 | 120.6° | 119.9° |
| C10 | C8 | H6 | 119.7° | 120.0° |
| C8 | C10 | H7 | 119.9° | 119.7° |
| C8 | C5 | N3 | 118.4° | 120.6° |
| C5 | C8 | H6 | 119.7° | 120.1° |
| C5 | N3 | C3 | 115.1° | 124.9° |
| N3 | C3 | N2 | 123.4° | 128.7° |
| C3 | N2 | C6 | 110.7° | 111.8° |
| C3 | N2 | H5 | 124.6° | 124.1° |
| O1 | C6 | N2 | 127.4° | 126.8° |
| C6 | N2 | H5 | 124.7° | 124.1° |
| H2 | C1 | H1 | 109.4° | 107.9° |
| H3 | C2 | H4 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C7 | C9 | CL2 | 0.0° | 0.0° |
| CL1 | C7 | C9 | C4 | 180.0° | 180.0° |
| CL1 | C7 | C9 | C10 | 180.0° | 180.0° |
| CL1 | C7 | C4 | C1 | 0.0° | 0.0° |
| CL1 | C7 | C4 | C5 | 179.9° | 180.0° |
| CL2 | C9 | C7 | C10 | 180.0° | 180.0° |
| CL2 | C9 | C7 | C4 | 180.0° | 180.0° |
| CL2 | C9 | C10 | C8 | 180.0° | 180.0° |
| CL2 | C9 | C10 | H7 | 0.0° | 0.1° |
| C9 | C7 | C4 | C1 | 180.0° | 180.0° |
| C9 | C7 | C4 | C5 | 0.1° | 0.0° |
| C7 | C9 | C10 | C8 | 0.0° | 0.0° |
| C7 | C9 | C10 | H7 | 180.0° | 179.9° |
| C4 | C7 | C9 | C10 | 0.1° | 0.0° |
| C7 | C4 | C1 | C5 | 179.9° | 180.0° |
| C7 | C4 | C1 | N1 | 179.9° | 180.0° |
| C7 | C4 | C5 | C8 | 0.2° | 0.0° |
| C7 | C4 | C5 | N3 | 180.0° | 180.0° |
| C7 | C4 | C1 | H2 | 59.8° | 58.3° |
| C7 | C4 | C1 | H1 | 60.0° | 58.3° |
| C9 | C10 | C8 | H7 | 180.0° | 179.9° |
| C9 | C10 | C8 | C5 | 0.1° | 0.0° |
| C9 | C10 | C8 | H6 | 179.9° | 179.9° |
| C4 | C1 | N1 | H2 | 120.1° | 121.7° |
| C4 | C1 | N1 | H1 | 120.1° | 121.7° |
| C4 | C1 | N1 | C2 | 180.0° | 180.0° |
| C4 | C1 | N1 | C3 | 0.1° | 0.0° |
| C1 | C4 | C5 | C8 | 179.9° | 180.0° |
| C1 | C4 | C5 | N3 | 0.1° | 0.1° |
| C4 | C1 | H2 | H1 | 119.8° | 116.8° |
| N1 | C1 | C4 | C5 | 0.0° | 0.0° |
| C1 | N1 | C2 | C3 | 179.9° | 180.0° |
| C1 | N1 | C2 | C6 | 180.0° | 180.0° |
| C1 | N1 | C3 | N3 | 0.1° | 0.0° |
| C1 | N1 | C3 | N2 | 180.0° | 180.0° |
| N1 | C1 | H2 | H1 | 119.8° | 116.8° |
| C1 | N1 | C2 | H3 | 61.4° | 61.3° |
| C1 | N1 | C2 | H4 | 61.4° | 61.3° |
| C4 | C5 | C8 | C10 | 0.2° | 0.0° |
| C4 | C5 | C8 | N3 | 179.9° | 179.9° |
| C4 | C5 | N3 | C3 | 0.0° | 0.1° |
| C5 | C4 | C1 | H2 | 120.1° | 121.7° |
| C5 | C4 | C1 | H1 | 120.1° | 121.6° |
| C4 | C5 | C8 | H6 | 179.9° | 179.9° |
| N1 | C2 | C6 | H3 | 118.6° | 118.7° |
| N1 | C2 | C6 | H4 | 118.5° | 118.6° |
| C2 | N1 | C3 | N3 | 180.0° | 180.0° |
| C2 | N1 | C3 | N2 | 0.1° | 0.0° |
| N1 | C2 | C6 | O1 | 179.9° | 180.0° |
| N1 | C2 | C6 | N2 | 0.1° | 0.1° |
| C2 | N1 | C1 | H2 | 59.9° | 58.3° |
| C2 | N1 | C1 | H1 | 59.9° | 58.3° |
| N1 | C2 | H3 | H4 | 124.0° | 122.6° |
| C6 | C2 | N1 | C3 | 0.1° | 0.0° |
| C2 | C6 | N2 | C3 | 0.0° | 0.1° |
| C2 | C6 | O1 | N2 | 180.0° | 179.9° |
| C6 | C2 | H3 | H4 | 124.1° | 122.7° |
| C2 | C6 | N2 | H5 | 180.0° | 180.0° |
| N1 | C3 | N3 | C5 | 0.0° | 0.1° |
| N1 | C3 | N3 | N2 | 179.9° | 180.0° |
| N1 | C3 | N2 | C6 | 0.0° | 0.0° |
| C3 | N1 | C1 | H2 | 120.2° | 121.7° |
| C3 | N1 | C1 | H1 | 120.0° | 121.7° |
| C3 | N1 | C2 | H3 | 118.7° | 118.7° |
| C3 | N1 | C2 | H4 | 118.5° | 118.7° |
| N1 | C3 | N2 | H5 | 180.0° | 179.9° |
| C10 | C8 | C5 | H6 | 180.0° | 179.9° |
| C10 | C8 | C5 | N3 | 180.0° | 180.0° |
| C8 | C5 | N3 | C3 | 179.9° | 180.0° |
| C5 | C8 | C10 | H7 | 179.9° | 179.9° |
| C5 | N3 | C3 | N2 | 179.9° | 179.9° |
| N3 | C5 | C8 | H6 | 0.0° | 0.0° |
| N3 | C3 | N2 | C6 | 179.9° | 180.0° |
| N3 | C3 | N2 | H5 | 0.1° | 0.1° |
| C3 | N2 | C6 | O1 | 179.9° | 180.0° |
| C3 | N2 | C6 | H5 | 180.0° | 179.9° |
| O1 | C6 | C2 | H3 | 61.3° | 61.3° |
| O1 | C6 | C2 | H4 | 61.5° | 61.4° |
| O1 | C6 | N2 | H5 | 0.1° | 0.1° |
| N2 | C6 | C2 | H3 | 118.6° | 118.6° |
| N2 | C6 | C2 | H4 | 118.5° | 118.7° |
| H6 | C8 | C10 | H7 | 0.1° | 0.0° |
