LRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAM | doub | 1.33Å | 1.33Å | Aromatic |
| CAN | SAO | sing | 1.76Å | 1.71Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.37Å | Aromatic |
| CL6 | C6 | sing | 1.74Å | 1.78Å | |
| CAL | CAK | doub | 1.33Å | 1.33Å | Aromatic |
| SAO | CAK | sing | 1.76Å | 1.68Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| CAK | CAJ | sing | 1.51Å | 1.57Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| CAP | CAR | sing | 1.53Å | 1.46Å | |
| CAP | NAI | sing | 1.46Å | 1.45Å | |
| CAP | CAQ | sing | 1.53Å | 1.56Å | |
| C2 | NAA | sing | 1.38Å | 1.31Å | |
| C2 | N3 | sing | 1.32Å | 1.30Å | Aromatic |
| C4 | NAI | sing | 1.38Å | 1.31Å | |
| C4 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| CAR | CAQ | sing | 1.53Å | 1.54Å | |
| NAI | CAJ | sing | 1.47Å | 1.44Å | |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| CAM | H2 | sing | 1.08Å | 1.08Å | |
| CAN | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAR | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| NAA | H12 | sing | 0.97Å | 1.00Å | |
| NAA | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAN | SAO | 106.9° | 109.6° |
| CAN | CAM | CAL | 118.7° | 114.9° |
| CAN | CAM | H2 | 120.7° | 122.6° |
| CAM | CAN | H3 | 126.5° | 125.2° |
| CAN | SAO | CAK | 92.2° | 91.0° |
| SAO | CAN | H3 | 126.6° | 125.2° |
| CAM | CAL | CAK | 108.5° | 114.9° |
| CAM | CAL | H1 | 125.7° | 122.6° |
| CAL | CAM | H2 | 120.6° | 122.5° |
| CL6 | C6 | C5 | 128.2° | 120.4° |
| CL6 | C6 | N1 | 113.9° | 120.4° |
| CAL | CAK | SAO | 113.4° | 109.6° |
| CAL | CAK | CAJ | 124.7° | 125.2° |
| CAK | CAL | H1 | 125.8° | 122.5° |
| SAO | CAK | CAJ | 121.7° | 125.2° |
| C5 | C6 | N1 | 117.8° | 119.3° |
| C6 | C5 | C4 | 121.3° | 118.5° |
| C6 | C5 | H11 | 119.3° | 120.8° |
| C6 | N1 | C2 | 119.4° | 120.9° |
| CAK | CAJ | NAI | 111.6° | 109.5° |
| CAK | CAJ | H4 | 109.0° | 109.5° |
| CAK | CAJ | H5 | 108.9° | 109.4° |
| C5 | C4 | NAI | 124.1° | 120.5° |
| C5 | C4 | N3 | 117.0° | 119.0° |
| C4 | C5 | H11 | 119.3° | 120.7° |
| N1 | C2 | NAA | 119.1° | 119.2° |
| N1 | C2 | N3 | 124.1° | 121.6° |
| CAR | CAP | NAI | 117.8° | 117.5° |
| CAR | CAP | CAQ | 61.3° | 60.0° |
| CAP | CAR | CAQ | 62.3° | 60.0° |
| CAR | CAP | H6 | 117.2° | 117.5° |
| CAP | CAR | H9 | 119.6° | 117.5° |
| CAP | CAR | H10 | 119.6° | 117.5° |
| NAI | CAP | CAQ | 115.6° | 117.5° |
| CAP | NAI | C4 | 120.8° | 120.0° |
| CAP | NAI | CAJ | 113.5° | 120.0° |
| NAI | CAP | H6 | 117.4° | 115.6° |
| CAP | CAQ | CAR | 56.4° | 60.0° |
| CAQ | CAP | H6 | 115.4° | 117.5° |
| CAP | CAQ | H7 | 120.6° | 117.5° |
| CAP | CAQ | H8 | 120.6° | 117.5° |
| NAA | C2 | N3 | 116.9° | 119.2° |
| C2 | NAA | H12 | 109.5° | 120.0° |
| C2 | NAA | H13 | 109.4° | 120.0° |
| C2 | N3 | C4 | 120.1° | 120.7° |
| NAI | C4 | N3 | 118.8° | 120.5° |
| C4 | NAI | CAJ | 119.8° | 120.0° |
| CAR | CAQ | H7 | 120.6° | 117.5° |
| CAR | CAQ | H8 | 120.6° | 117.5° |
| CAQ | CAR | H9 | 119.6° | 117.5° |
| CAQ | CAR | H10 | 119.6° | 117.5° |
| NAI | CAJ | H4 | 108.9° | 109.5° |
| NAI | CAJ | H5 | 109.0° | 109.4° |
| H4 | CAJ | H5 | 109.5° | 109.5° |
| H7 | CAQ | H8 | 109.5° | 115.5° |
| H9 | CAR | H10 | 109.5° | 115.6° |
| H12 | NAA | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAN | SAO | H3 | 180.0° | 180.0° |
| CAN | CAM | CAL | H2 | 180.0° | 179.9° |
| CAN | CAM | CAL | CAK | 5.5° | 0.0° |
| CAM | CAN | SAO | CAK | 1.3° | 0.0° |
| CAN | CAM | CAL | H1 | 174.5° | 179.7° |
| SAO | CAN | CAM | CAL | 4.1° | 0.0° |
| CAN | SAO | CAK | CAL | 1.8° | 0.1° |
| CAN | SAO | CAK | CAJ | 177.8° | 179.8° |
| SAO | CAN | CAM | H2 | 175.9° | 180.0° |
| CAM | CAL | CAK | H1 | 180.0° | 179.7° |
| CAM | CAL | CAK | SAO | 4.1° | 0.1° |
| CAM | CAL | CAK | CAJ | 180.0° | 179.8° |
| CAL | CAM | CAN | H3 | 175.9° | 180.0° |
| CL6 | C6 | C5 | N1 | 177.2° | 179.9° |
| CL6 | C6 | C5 | C4 | 176.3° | 180.0° |
| CL6 | C6 | N1 | C2 | 178.4° | 179.7° |
| CL6 | C6 | C5 | H11 | 3.7° | 0.0° |
| CAL | CAK | SAO | CAJ | 176.0° | 179.9° |
| CAL | CAK | CAJ | NAI | 90.2° | 89.9° |
| CAK | CAL | CAM | H2 | 174.5° | 179.9° |
| CAL | CAK | CAJ | H4 | 149.5° | 150.0° |
| CAL | CAK | CAJ | H5 | 30.2° | 30.1° |
| SAO | CAK | CAJ | NAI | 85.4° | 90.3° |
| SAO | CAK | CAL | H1 | 175.9° | 179.7° |
| CAK | SAO | CAN | H3 | 178.7° | 180.0° |
| SAO | CAK | CAJ | H4 | 34.9° | 29.8° |
| SAO | CAK | CAJ | H5 | 154.3° | 149.8° |
| C6 | C5 | C4 | H11 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.9° | 0.2° |
| C6 | C5 | C4 | NAI | 174.6° | 180.0° |
| C6 | C5 | C4 | N3 | 1.0° | 0.3° |
| N1 | C6 | C5 | C4 | 0.9° | 0.1° |
| C6 | N1 | C2 | NAA | 175.2° | 180.0° |
| C6 | N1 | C2 | N3 | 4.8° | 0.3° |
| N1 | C6 | C5 | H11 | 179.1° | 180.0° |
| CAK | CAJ | NAI | CAP | 75.3° | 90.0° |
| CAK | CAJ | NAI | C4 | 77.9° | 90.0° |
| CAK | CAJ | NAI | H4 | 120.3° | 120.0° |
| CAK | CAJ | NAI | H5 | 120.3° | 120.0° |
| CAJ | CAK | CAL | H1 | 0.0° | 0.1° |
| CAK | CAJ | H4 | H5 | 119.0° | 120.0° |
| C5 | C4 | NAI | CAP | 12.4° | 175.8° |
| C5 | C4 | N3 | C2 | 4.7° | 0.3° |
| C5 | C4 | NAI | N3 | 175.5° | 179.7° |
| C5 | C4 | NAI | CAJ | 163.5° | 4.2° |
| N1 | C2 | NAA | N3 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 6.9° | 0.0° |
| N1 | C2 | NAA | H12 | 0.0° | 0.1° |
| N1 | C2 | NAA | H13 | 120.0° | 180.0° |
| CAR | CAP | NAI | CAQ | 69.6° | 68.6° |
| CAR | CAP | NAI | H6 | 148.7° | 145.6° |
| CAR | CAP | CAQ | H6 | 108.4° | 107.5° |
| CAR | CAP | NAI | C4 | 155.5° | 114.7° |
| CAP | CAR | CAQ | H9 | 110.1° | 107.5° |
| CAP | CAR | CAQ | H10 | 110.1° | 107.5° |
| CAR | CAP | NAI | CAJ | 51.7° | 65.4° |
| CAR | CAP | CAQ | H7 | 108.5° | 107.5° |
| CAR | CAP | CAQ | H8 | 108.5° | 107.5° |
| CAP | CAR | H9 | H10 | 143.5° | 145.7° |
| NAI | CAP | CAQ | H6 | 142.5° | 145.0° |
| CAP | NAI | C4 | CAJ | 151.1° | 180.0° |
| CAP | NAI | C4 | N3 | 163.1° | 3.9° |
| CAP | NAI | CAJ | H4 | 164.4° | 30.0° |
| CAP | NAI | CAJ | H5 | 45.1° | 150.0° |
| NAI | CAP | CAQ | H7 | 142.4° | 145.0° |
| NAI | CAP | CAQ | H8 | 0.6° | 0.0° |
| NAI | CAP | CAR | H9 | 4.5° | 0.0° |
| NAI | CAP | CAR | H10 | 144.3° | 145.0° |
| CAQ | CAP | NAI | C4 | 85.9° | 176.7° |
| CAQ | CAP | NAI | CAJ | 121.3° | 3.3° |
| CAP | CAQ | H7 | H8 | 146.7° | 145.6° |
| NAA | C2 | N3 | C4 | 173.2° | 179.7° |
| C2 | NAA | H12 | H13 | 120.0° | 179.9° |
| C2 | N3 | C4 | NAI | 171.2° | 180.0° |
| N3 | C2 | NAA | H12 | 180.0° | 179.8° |
| N3 | C2 | NAA | H13 | 60.0° | 0.3° |
| C4 | NAI | CAJ | H4 | 42.4° | 150.0° |
| C4 | NAI | CAJ | H5 | 161.8° | 30.0° |
| C4 | NAI | CAP | H6 | 55.8° | 31.0° |
| NAI | C4 | C5 | H11 | 5.4° | 0.0° |
| N3 | C4 | NAI | CAJ | 12.0° | 176.1° |
| N3 | C4 | C5 | H11 | 179.0° | 179.7° |
| CAR | CAQ | H7 | H8 | 146.7° | 145.7° |
| CAQ | CAR | H9 | H10 | 143.5° | 145.7° |
| NAI | CAJ | H4 | H5 | 119.0° | 120.0° |
| CAJ | NAI | CAP | H6 | 97.0° | 149.0° |
| H1 | CAL | CAM | H2 | 5.5° | 0.3° |
| H2 | CAM | CAN | H3 | 4.1° | 0.0° |
| H6 | CAP | CAQ | H7 | 0.0° | 0.1° |
| H6 | CAP | CAQ | H8 | 143.1° | 145.0° |
| H6 | CAP | CAR | H9 | 144.3° | 145.0° |
| H6 | CAP | CAR | H10 | 4.5° | 0.0° |
| H7 | CAQ | CAR | H9 | 141.4° | 145.1° |
| H7 | CAQ | CAR | H10 | 1.6° | 0.0° |
| H8 | CAQ | CAR | H9 | 1.6° | 0.0° |
| H8 | CAQ | CAR | H10 | 141.5° | 145.0° |
