A1JF7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | O01 | sing | 1.22Å | 1.48Å | |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| N08 | C05 | sing | 1.40Å | 1.43Å | |
| C09 | N08 | sing | 1.35Å | 1.46Å | |
| N11 | C10 | sing | 1.47Å | 1.44Å | |
| N12 | N11 | sing | 1.29Å | 1.35Å | Aromatic |
| N13 | N12 | doub | 1.29Å | 1.35Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.31Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| O16 | C09 | doub | 1.21Å | 1.24Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| BR18 | C17 | sing | 1.89Å | 1.89Å | |
| C03 | N02 | sing | 1.48Å | 1.48Å | |
| O19 | N02 | doub | 1.22Å | 1.19Å | |
| C07 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| N11 | C15 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | C03 | 125.6° | 120.0° |
| O01 | N02 | O19 | 122.8° | 120.0° |
| C04 | C05 | C06 | 122.7° | 119.9° |
| C04 | C05 | N08 | 121.3° | 120.1° |
| C05 | C04 | C03 | 117.6° | 120.0° |
| C05 | C04 | H041 | 121.2° | 120.0° |
| C07 | C06 | C05 | 119.8° | 119.9° |
| C06 | C07 | C17 | 115.1° | 120.0° |
| C07 | C06 | H061 | 120.1° | 120.0° |
| C06 | C07 | H071 | 122.5° | 119.9° |
| C06 | C05 | N08 | 116.0° | 120.0° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C05 | N08 | C09 | 116.8° | 120.0° |
| C05 | N08 | H081 | 121.6° | 120.0° |
| N08 | C09 | C10 | 113.9° | 120.0° |
| N08 | C09 | O16 | 122.4° | 120.0° |
| C09 | N08 | H081 | 121.6° | 120.0° |
| C10 | N11 | N12 | 125.2° | 125.9° |
| N11 | C10 | C09 | 109.5° | 109.5° |
| C10 | N11 | C15 | 125.5° | 125.9° |
| N11 | C10 | H102 | 109.5° | 109.5° |
| N11 | C10 | H101 | 109.5° | 109.5° |
| N11 | N12 | N13 | 107.0° | 110.2° |
| N12 | N11 | C15 | 109.1° | 108.3° |
| N12 | N13 | C14 | 107.8° | 108.9° |
| N13 | C14 | C15 | 109.1° | 106.5° |
| N13 | C14 | H141 | 125.5° | 126.8° |
| C14 | C15 | N11 | 106.8° | 106.1° |
| C14 | C15 | H151 | 126.6° | 127.0° |
| C15 | C14 | H141 | 125.5° | 126.7° |
| C10 | C09 | O16 | 123.7° | 120.0° |
| C09 | C10 | H102 | 109.4° | 109.4° |
| C09 | C10 | H101 | 109.4° | 109.5° |
| C04 | C03 | C17 | 116.8° | 120.0° |
| C04 | C03 | N02 | 128.1° | 120.0° |
| C03 | C04 | H041 | 121.2° | 120.0° |
| C03 | C17 | BR18 | 112.3° | 120.0° |
| C17 | C03 | N02 | 114.9° | 120.0° |
| C03 | C17 | C07 | 127.9° | 120.1° |
| BR18 | C17 | C07 | 119.7° | 119.9° |
| C03 | N02 | O19 | 111.3° | 120.0° |
| C17 | C07 | H071 | 122.5° | 120.0° |
| N11 | C15 | H151 | 126.6° | 126.9° |
| H102 | C10 | H101 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | C03 | C04 | 111.1° | 0.0° |
| O01 | N02 | C03 | C17 | 73.7° | 179.9° |
| O01 | N02 | C03 | O19 | 174.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.1° | 0.0° |
| C04 | C05 | C06 | N08 | 179.5° | 180.0° |
| C04 | C05 | N08 | C09 | 152.5° | 33.3° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C17 | 2.5° | 0.1° |
| C05 | C04 | C03 | N02 | 177.6° | 180.0° |
| C04 | C05 | C06 | H061 | 178.9° | 179.9° |
| C04 | C05 | N08 | H081 | 27.5° | 146.7° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | N08 | 179.4° | 180.0° |
| C06 | C07 | C17 | C03 | 2.5° | 0.0° |
| C06 | C07 | C17 | BR18 | 179.1° | 179.7° |
| C06 | C07 | C17 | H071 | 180.0° | 180.0° |
| C06 | C05 | N08 | C09 | 27.9° | 146.7° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C05 | C06 | C07 | C17 | 0.1° | 0.1° |
| C06 | C05 | C04 | H041 | 179.8° | 179.9° |
| C05 | C06 | C07 | H071 | 179.9° | 179.9° |
| C06 | C05 | N08 | H081 | 152.1° | 33.3° |
| C05 | N08 | C09 | H081 | 180.0° | 180.0° |
| C05 | N08 | C09 | C10 | 178.9° | 174.7° |
| C05 | N08 | C09 | O16 | 1.4° | 5.2° |
| N08 | C05 | C04 | C03 | 179.3° | 180.0° |
| N08 | C05 | C04 | H041 | 0.7° | 0.1° |
| N08 | C05 | C06 | H061 | 0.6° | 0.1° |
| N08 | C09 | C10 | N11 | 139.8° | 180.0° |
| N08 | C09 | C10 | O16 | 179.8° | 179.9° |
| N08 | C09 | C10 | H102 | 100.2° | 60.1° |
| N08 | C09 | C10 | H101 | 19.8° | 60.0° |
| C10 | N11 | N12 | C15 | 176.5° | 180.0° |
| C10 | N11 | N12 | N13 | 176.1° | 180.0° |
| C10 | N11 | C15 | C14 | 179.3° | 180.0° |
| N11 | C10 | C09 | H102 | 120.0° | 119.9° |
| N11 | C10 | C09 | H101 | 120.0° | 120.0° |
| N11 | C10 | C09 | O16 | 39.9° | 0.1° |
| N11 | C10 | H102 | H101 | 120.0° | 120.0° |
| C10 | N11 | C15 | H151 | 0.7° | 0.1° |
| N11 | N12 | N13 | C14 | 3.7° | 0.0° |
| N12 | N11 | C15 | C14 | 2.8° | 0.0° |
| N12 | N11 | C10 | C09 | 46.6° | 55.0° |
| N12 | N11 | C10 | H102 | 166.6° | 174.9° |
| N12 | N11 | C10 | H101 | 73.4° | 65.0° |
| N12 | N11 | C15 | H151 | 177.2° | 180.0° |
| N12 | N13 | C14 | C15 | 5.5° | 0.0° |
| N13 | N12 | N11 | C15 | 0.5° | 0.0° |
| N12 | N13 | C14 | H141 | 174.5° | 180.0° |
| N13 | C14 | C15 | H141 | 180.0° | 180.0° |
| N13 | C14 | C15 | N11 | 5.2° | 0.0° |
| N13 | C14 | C15 | H151 | 174.9° | 180.0° |
| C14 | C15 | N11 | H151 | 180.0° | 180.0° |
| C09 | C10 | N11 | C15 | 129.3° | 124.9° |
| C09 | C10 | H102 | H101 | 119.9° | 120.0° |
| C10 | C09 | N08 | H081 | 1.1° | 5.4° |
| O16 | C09 | C10 | H102 | 80.1° | 120.0° |
| O16 | C09 | C10 | H101 | 159.9° | 120.0° |
| O16 | C09 | N08 | H081 | 178.6° | 174.7° |
| C04 | C03 | C17 | N02 | 175.8° | 180.0° |
| C04 | C03 | C17 | BR18 | 177.7° | 179.7° |
| C04 | C03 | N02 | O19 | 74.9° | 180.0° |
| C04 | C03 | C17 | C07 | 3.8° | 0.0° |
| C03 | C17 | BR18 | C07 | 178.7° | 179.7° |
| C17 | C03 | N02 | O19 | 100.4° | 0.0° |
| C17 | C03 | C04 | H041 | 177.6° | 180.0° |
| C03 | C17 | C07 | H071 | 177.5° | 180.0° |
| BR18 | C17 | C03 | N02 | 1.8° | 0.3° |
| BR18 | C17 | C07 | H071 | 0.9° | 0.3° |
| N02 | C03 | C17 | C07 | 179.6° | 180.0° |
| N02 | C03 | C04 | H041 | 2.4° | 0.1° |
| C17 | C07 | C06 | H061 | 179.9° | 180.0° |
| C15 | N11 | C10 | H102 | 9.3° | 5.0° |
| C15 | N11 | C10 | H101 | 110.7° | 115.0° |
| N11 | C15 | C14 | H141 | 174.8° | 180.0° |
| H151 | C15 | C14 | H141 | 5.2° | 0.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.1° |
