JA0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.48Å | |
| N02 | C03 | sing | 1.38Å | 1.38Å | |
| C03 | N20 | doub | 1.33Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.43Å | Aromatic |
| C04 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
| C04 | N05 | sing | 1.35Å | 1.43Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.34Å | Aromatic |
| C06 | N07 | sing | 1.36Å | 1.40Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.45Å | |
| N07 | C16 | sing | 1.37Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.55Å | |
| C09 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | CL14 | sing | 1.74Å | 1.77Å | |
| C13 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.33Å | 1.37Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.36Å | |
| C18 | N20 | sing | 1.32Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | 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 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 127.4° | 119.9° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| C01 | N02 | H021 | 104.8° | 120.0° |
| N02 | C03 | N20 | 118.9° | 120.8° |
| N02 | C03 | C04 | 123.3° | 120.7° |
| C03 | N02 | H021 | 104.8° | 120.0° |
| N20 | C03 | C04 | 117.7° | 118.5° |
| C03 | N20 | C18 | 115.3° | 121.1° |
| C03 | C04 | C16 | 119.7° | 118.2° |
| C03 | C04 | N05 | 132.4° | 134.7° |
| C16 | C04 | N05 | 108.0° | 107.1° |
| C04 | C16 | N07 | 107.5° | 106.0° |
| C04 | C16 | N17 | 123.8° | 119.1° |
| C04 | N05 | C06 | 105.9° | 109.4° |
| N05 | C06 | N07 | 113.3° | 110.0° |
| N05 | C06 | H061 | 123.3° | 125.0° |
| C06 | N07 | C08 | 120.6° | 126.3° |
| C06 | N07 | C16 | 105.2° | 107.4° |
| N07 | C06 | H061 | 123.4° | 125.0° |
| C08 | N07 | C16 | 134.1° | 126.3° |
| N07 | C08 | C09 | 113.6° | 109.5° |
| N07 | C08 | H081 | 108.5° | 109.5° |
| N07 | C08 | H082 | 108.4° | 109.5° |
| N07 | C16 | N17 | 128.6° | 134.9° |
| C08 | C09 | C15 | 122.0° | 120.0° |
| C08 | C09 | C10 | 122.7° | 120.0° |
| C09 | C08 | H081 | 108.4° | 109.5° |
| C09 | C08 | H082 | 108.4° | 109.4° |
| C15 | C09 | C10 | 115.3° | 120.1° |
| C09 | C15 | C13 | 121.2° | 120.0° |
| C09 | C15 | H151 | 119.4° | 120.0° |
| C09 | C10 | C11 | 123.1° | 120.0° |
| C09 | C10 | H101 | 118.4° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C11 | C10 | H101 | 118.5° | 120.0° |
| C10 | C11 | H111 | 119.6° | 120.0° |
| C11 | C12 | C13 | 115.9° | 120.0° |
| C12 | C11 | H111 | 119.6° | 120.0° |
| C11 | C12 | H121 | 122.0° | 120.0° |
| C12 | C13 | CL14 | 117.8° | 120.0° |
| C12 | C13 | C15 | 123.6° | 120.0° |
| C13 | C12 | H121 | 122.0° | 120.0° |
| CL14 | C13 | C15 | 118.6° | 120.0° |
| C13 | C15 | H151 | 119.4° | 120.0° |
| C16 | N17 | C18 | 110.2° | 120.6° |
| N17 | C18 | F19 | 112.0° | 118.8° |
| N17 | C18 | N20 | 133.4° | 122.4° |
| F19 | C18 | N20 | 114.6° | 118.8° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 122.4° | 180.0° |
| C01 | N02 | C03 | N20 | 4.5° | 0.0° |
| C01 | N02 | C03 | C04 | 175.8° | 179.7° |
| N02 | C01 | H012 | H013 | 120.0° | 120.1° |
| N02 | C01 | H012 | H011 | 120.0° | 119.9° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C03 | N20 | C04 | 179.7° | 179.8° |
| N02 | C03 | C04 | C16 | 179.6° | 179.8° |
| N02 | C03 | C04 | N05 | 0.1° | 0.3° |
| N02 | C03 | N20 | C18 | 179.6° | 179.7° |
| C03 | N02 | C01 | H012 | 180.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.1° |
| C03 | N02 | C01 | H011 | 60.0° | 180.0° |
| N20 | C03 | C04 | C16 | 0.1° | 0.0° |
| N20 | C03 | C04 | N05 | 179.8° | 180.0° |
| C03 | N20 | C18 | N17 | 0.3° | 0.1° |
| C03 | N20 | C18 | F19 | 179.7° | 180.0° |
| N20 | C03 | N02 | H021 | 126.9° | 180.0° |
| C03 | C04 | C16 | N05 | 179.7° | 179.9° |
| C03 | C04 | N05 | C06 | 180.0° | 180.0° |
| C03 | C04 | C16 | N07 | 179.5° | 180.0° |
| C03 | C04 | C16 | N17 | 0.4° | 0.1° |
| C04 | C03 | N20 | C18 | 0.1° | 0.0° |
| C04 | C03 | N02 | H021 | 53.4° | 0.3° |
| C16 | C04 | N05 | C06 | 0.4° | 0.0° |
| C04 | C16 | N07 | C06 | 0.9° | 0.1° |
| C04 | C16 | N07 | C08 | 178.9° | 180.0° |
| C04 | C16 | N07 | N17 | 179.1° | 179.9° |
| C04 | C16 | N17 | C18 | 0.5° | 0.1° |
| C04 | N05 | C06 | N07 | 0.2° | 0.0° |
| N05 | C04 | C16 | N07 | 0.8° | 0.1° |
| N05 | C04 | C16 | N17 | 179.9° | 180.0° |
| C04 | N05 | C06 | H061 | 179.8° | 180.0° |
| N05 | C06 | N07 | H061 | 180.0° | 180.0° |
| N05 | C06 | N07 | C08 | 179.1° | 180.0° |
| N05 | C06 | N07 | C16 | 0.7° | 0.0° |
| C06 | N07 | C08 | C16 | 177.8° | 179.9° |
| C06 | N07 | C08 | C09 | 85.9° | 95.0° |
| C06 | N07 | C16 | N17 | 180.0° | 180.0° |
| C06 | N07 | C08 | H081 | 153.5° | 144.9° |
| C06 | N07 | C08 | H082 | 34.7° | 24.9° |
| N07 | C08 | C09 | H081 | 120.6° | 120.0° |
| N07 | C08 | C09 | H082 | 120.6° | 120.0° |
| N07 | C08 | C09 | C15 | 72.5° | 90.0° |
| N07 | C08 | C09 | C10 | 105.9° | 90.0° |
| C08 | N07 | C16 | N17 | 2.0° | 0.1° |
| C08 | N07 | C06 | H061 | 0.9° | 0.1° |
| N07 | C08 | H081 | H082 | 118.1° | 120.0° |
| C16 | N07 | C08 | C09 | 91.9° | 85.0° |
| N07 | C16 | N17 | C18 | 179.4° | 180.0° |
| C16 | N07 | C06 | H061 | 179.3° | 180.0° |
| C16 | N07 | C08 | H081 | 28.7° | 35.0° |
| C16 | N07 | C08 | H082 | 147.5° | 155.0° |
| C08 | C09 | C15 | C10 | 178.5° | 179.9° |
| C08 | C09 | C10 | C11 | 179.5° | 179.9° |
| C08 | C09 | C15 | C13 | 179.5° | 179.4° |
| C08 | C09 | C10 | H101 | 0.5° | 0.3° |
| C08 | C09 | C15 | H151 | 0.5° | 0.6° |
| C09 | C08 | H081 | H082 | 118.1° | 119.9° |
| C15 | C09 | C10 | C11 | 1.0° | 0.0° |
| C09 | C15 | C13 | C12 | 0.7° | 0.8° |
| C09 | C15 | C13 | CL14 | 179.5° | 180.0° |
| C09 | C15 | C13 | H151 | 180.0° | 180.0° |
| C15 | C09 | C10 | H101 | 179.0° | 179.8° |
| C15 | C09 | C08 | H081 | 48.1° | 150.0° |
| C15 | C09 | C08 | H082 | 166.9° | 30.1° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.5° | 0.2° |
| C10 | C09 | C15 | C13 | 1.1° | 0.5° |
| C10 | C09 | C15 | H151 | 178.9° | 179.5° |
| C10 | C09 | C08 | H081 | 133.5° | 30.1° |
| C10 | C09 | C08 | H082 | 14.7° | 150.0° |
| C09 | C10 | C11 | H111 | 179.5° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | CL14 | 179.9° | 179.8° |
| C11 | C12 | C13 | C15 | 0.1° | 0.6° |
| C12 | C11 | C10 | H101 | 179.5° | 180.0° |
| C12 | C13 | CL14 | C15 | 179.8° | 179.2° |
| C12 | C13 | C15 | H151 | 179.3° | 179.2° |
| C13 | C12 | C11 | H111 | 180.0° | 180.0° |
| CL14 | C13 | C15 | H151 | 0.5° | 0.0° |
| CL14 | C13 | C12 | H121 | 0.1° | 0.3° |
| C15 | C13 | C12 | H121 | 179.9° | 179.5° |
| C16 | N17 | C18 | F19 | 179.9° | 180.0° |
| C16 | N17 | C18 | N20 | 0.5° | 0.0° |
| N17 | C18 | F19 | N20 | 179.5° | 180.0° |
| H101 | C10 | C11 | H111 | 0.5° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 119.9° |
| H012 | C01 | N02 | H021 | 57.6° | 120.0° |
| H013 | C01 | N02 | H021 | 62.4° | 119.9° |
| H011 | C01 | N02 | H021 | 177.6° | 0.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.1° |
