JIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| N02 | C03 | sing | 1.38Å | 1.44Å | |
| C03 | N21 | doub | 1.33Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.54Å | Aromatic |
| C04 | C17 | doub | 1.40Å | 1.35Å | Aromatic |
| C04 | N05 | sing | 1.35Å | 1.35Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.35Å | Aromatic |
| C06 | N07 | sing | 1.36Å | 1.35Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.45Å | |
| N07 | C17 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C16 | doub | 1.38Å | 1.53Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.53Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.53Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.50Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.46Å | Aromatic |
| C19 | CL20 | sing | 1.74Å | 1.78Å | |
| C19 | N21 | sing | 1.32Å | 1.44Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| C15 | C1 | sing | 1.43Å | 48.47Å | |
| C1 | N1 | trip | 1.14Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 121.1° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| C01 | N02 | H021 | 106.5° | 120.0° |
| N02 | C03 | N21 | 120.8° | 120.8° |
| N02 | C03 | C04 | 120.0° | 120.7° |
| C03 | N02 | H021 | 106.5° | 120.1° |
| N21 | C03 | C04 | 119.3° | 118.5° |
| C03 | N21 | C19 | 120.5° | 121.2° |
| C03 | C04 | C17 | 119.9° | 118.2° |
| C03 | C04 | N05 | 132.6° | 134.7° |
| C17 | C04 | N05 | 107.5° | 107.1° |
| C04 | C17 | N07 | 108.6° | 106.0° |
| C04 | C17 | N18 | 121.0° | 119.0° |
| C04 | N05 | C06 | 108.0° | 109.5° |
| N05 | C06 | N07 | 108.1° | 109.9° |
| N05 | C06 | H061 | 126.0° | 125.1° |
| C06 | N07 | C08 | 127.2° | 126.3° |
| C06 | N07 | C17 | 107.8° | 107.4° |
| N07 | C06 | H061 | 125.9° | 125.0° |
| C08 | N07 | C17 | 125.1° | 126.3° |
| N07 | C08 | C09 | 106.7° | 109.5° |
| N07 | C08 | H082 | 110.2° | 109.4° |
| N07 | C08 | H081 | 110.2° | 109.5° |
| N07 | C17 | N18 | 130.4° | 134.9° |
| C08 | C09 | C16 | 119.7° | 119.9° |
| C08 | C09 | C10 | 119.9° | 119.9° |
| C09 | C08 | H082 | 110.2° | 109.4° |
| C09 | C08 | H081 | 110.1° | 109.5° |
| C16 | C09 | C10 | 120.4° | 120.2° |
| C09 | C16 | C15 | 119.8° | 119.9° |
| C09 | C16 | H161 | 120.1° | 120.1° |
| C09 | C10 | C11 | 119.7° | 120.3° |
| C09 | C10 | H101 | 120.1° | 119.8° |
| C10 | C11 | C14 | 119.9° | 120.1° |
| C11 | C10 | H101 | 120.1° | 119.9° |
| C10 | C11 | H1 | 120.0° | 119.9° |
| C11 | C14 | C15 | 120.4° | 119.8° |
| C14 | C11 | H1 | 120.1° | 119.9° |
| C11 | C14 | H141 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.8° | 119.7° |
| C15 | C14 | H141 | 119.8° | 120.1° |
| C14 | C15 | C1 | 123.3° | 120.1° |
| C15 | C16 | H161 | 120.1° | 120.1° |
| C16 | C15 | C1 | 11.0° | 120.2° |
| C17 | N18 | C19 | 119.2° | 120.7° |
| N18 | C19 | CL20 | 118.7° | 118.8° |
| N18 | C19 | N21 | 120.2° | 122.4° |
| CL20 | C19 | N21 | 121.1° | 118.8° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| C15 | C1 | N1 | 90.0° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 121.6° | 180.0° |
| C01 | N02 | C03 | N21 | 3.8° | 0.0° |
| C01 | N02 | C03 | C04 | 176.4° | 180.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C03 | N21 | C04 | 179.7° | 180.0° |
| N02 | C03 | C04 | C17 | 179.8° | 180.0° |
| N02 | C03 | C04 | N05 | 0.1° | 0.0° |
| N02 | C03 | N21 | C19 | 179.9° | 180.0° |
| C03 | N02 | C01 | H012 | 180.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| N21 | C03 | C04 | C17 | 0.0° | 0.0° |
| N21 | C03 | C04 | N05 | 179.8° | 180.0° |
| C03 | N21 | C19 | N18 | 0.1° | 0.0° |
| C03 | N21 | C19 | CL20 | 179.9° | 180.0° |
| N21 | C03 | N02 | H021 | 125.5° | 180.0° |
| C03 | C04 | C17 | N05 | 179.9° | 180.0° |
| C03 | C04 | N05 | C06 | 179.9° | 180.0° |
| C03 | C04 | C17 | N07 | 179.7° | 179.8° |
| C03 | C04 | C17 | N18 | 0.2° | 0.0° |
| C04 | C03 | N21 | C19 | 0.2° | 0.0° |
| C04 | C03 | N02 | H021 | 54.8° | 0.0° |
| C17 | C04 | N05 | C06 | 0.0° | 0.0° |
| C04 | C17 | N07 | C06 | 0.6° | 0.4° |
| C04 | C17 | N07 | C08 | 179.2° | 180.0° |
| C04 | C17 | N07 | N18 | 179.5° | 179.7° |
| C04 | C17 | N18 | C19 | 0.3° | 0.0° |
| C04 | N05 | C06 | N07 | 0.3° | 0.3° |
| N05 | C04 | C17 | N07 | 0.4° | 0.2° |
| N05 | C04 | C17 | N18 | 179.9° | 180.0° |
| C04 | N05 | C06 | H061 | 179.7° | 179.9° |
| N05 | C06 | N07 | H061 | 180.0° | 179.9° |
| N05 | C06 | N07 | C08 | 179.1° | 180.0° |
| N05 | C06 | N07 | C17 | 0.5° | 0.4° |
| C06 | N07 | C08 | C17 | 178.4° | 179.5° |
| C06 | N07 | C08 | C09 | 89.1° | 95.1° |
| C06 | N07 | C17 | N18 | 179.9° | 179.9° |
| C06 | N07 | C08 | H082 | 151.3° | 145.0° |
| C06 | N07 | C08 | H081 | 30.5° | 25.0° |
| N07 | C08 | C09 | H082 | 119.6° | 119.9° |
| N07 | C08 | C09 | H081 | 119.6° | 120.0° |
| N07 | C08 | C09 | C16 | 76.7° | 90.0° |
| N07 | C08 | C09 | C10 | 102.9° | 90.0° |
| C08 | N07 | C17 | N18 | 1.3° | 0.3° |
| C08 | N07 | C06 | H061 | 0.9° | 0.1° |
| N07 | C08 | H082 | H081 | 121.3° | 120.0° |
| C17 | N07 | C08 | C09 | 89.3° | 85.4° |
| N07 | C17 | N18 | C19 | 179.7° | 179.7° |
| C17 | N07 | C06 | H061 | 179.5° | 179.7° |
| C17 | N07 | C08 | H082 | 30.3° | 34.5° |
| C17 | N07 | C08 | H081 | 151.2° | 154.5° |
| C08 | C09 | C16 | C10 | 179.5° | 179.9° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C16 | C15 | 179.8° | 179.5° |
| C08 | C09 | C10 | H101 | 0.1° | 0.2° |
| C09 | C08 | H082 | H081 | 121.2° | 120.1° |
| C08 | C09 | C16 | H161 | 0.2° | 0.3° |
| C16 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C16 | C15 | C14 | 0.2° | 0.8° |
| C09 | C16 | C15 | H161 | 180.0° | 179.2° |
| C16 | C09 | C10 | H101 | 179.6° | 179.8° |
| C16 | C09 | C08 | H082 | 42.9° | 150.0° |
| C16 | C09 | C08 | H081 | 163.8° | 30.0° |
| C09 | C16 | C15 | C1 | 111.9° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C14 | 0.3° | 0.3° |
| C10 | C09 | C16 | C15 | 0.3° | 0.5° |
| C10 | C09 | C08 | H082 | 137.5° | 29.9° |
| C10 | C09 | C08 | H081 | 16.7° | 149.9° |
| C09 | C10 | C11 | H1 | 179.7° | 179.8° |
| C10 | C09 | C16 | H161 | 179.7° | 179.8° |
| C10 | C11 | C14 | H1 | 180.0° | 180.0° |
| C10 | C11 | C14 | C15 | 0.2° | 0.0° |
| C10 | C11 | C14 | H141 | 179.8° | 180.0° |
| C11 | C14 | C15 | H141 | 180.0° | 180.0° |
| C11 | C14 | C15 | C16 | 0.1° | 0.5° |
| C14 | C11 | C10 | H101 | 179.7° | 180.0° |
| C11 | C14 | C15 | C1 | 12.4° | 179.7° |
| C14 | C15 | C16 | C1 | 111.7° | 179.2° |
| C15 | C14 | C11 | H1 | 179.8° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C14 | C15 | C1 | N1 | 90.0° | 119.6° |
| C16 | C15 | C14 | H141 | 179.9° | 179.5° |
| C16 | C15 | C1 | N1 | 90.0° | 59.7° |
| C17 | N18 | C19 | CL20 | 179.9° | 180.0° |
| C17 | N18 | C19 | N21 | 0.1° | 0.0° |
| N18 | C19 | CL20 | N21 | 180.0° | 180.0° |
| H101 | C10 | C11 | H1 | 0.3° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 58.4° | 0.0° |
| H013 | C01 | N02 | H021 | 61.6° | 120.0° |
| H011 | C01 | N02 | H021 | 178.4° | 120.0° |
| H1 | C11 | C14 | H141 | 0.2° | 0.0° |
| H141 | C14 | C15 | C1 | 167.6° | 0.3° |
| H161 | C16 | C15 | C1 | 68.1° | 0.8° |
