IFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | N08 | sing | 1.29Å | 1.34Å | Aromatic |
| N09 | C04 | doub | 1.31Å | 1.35Å | Aromatic |
| N08 | C06 | sing | 1.35Å | 1.32Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| N02 | C03 | sing | 1.38Å | 1.45Å | |
| C06 | BR07 | sing | 1.89Å | 1.93Å | |
| C06 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.46Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.39Å | Aromatic |
| C03 | N12 | doub | 1.33Å | 1.33Å | Aromatic |
| C05 | N10 | sing | 1.34Å | 1.36Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| N02 | H5 | sing | 0.97Å | 1.00Å | |
| N08 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | N09 | C04 | 110.2° | 110.8° |
| N09 | N08 | C06 | 107.8° | 111.9° |
| N09 | N08 | H6 | 126.1° | 124.0° |
| N09 | C04 | C03 | 133.9° | 137.0° |
| N09 | C04 | C05 | 108.1° | 106.1° |
| N08 | C06 | BR07 | 125.9° | 126.6° |
| N08 | C06 | C05 | 110.0° | 106.9° |
| C06 | N08 | H6 | 126.1° | 124.0° |
| C01 | N02 | C03 | 121.3° | 120.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H5 | 106.4° | 120.0° |
| N02 | C03 | C04 | 117.5° | 121.3° |
| N02 | C03 | N12 | 123.9° | 121.2° |
| C03 | N02 | H5 | 106.4° | 120.0° |
| BR07 | C06 | C05 | 124.1° | 126.5° |
| C06 | C05 | C04 | 103.9° | 104.3° |
| C06 | C05 | N10 | 135.7° | 137.6° |
| C03 | C04 | C05 | 118.0° | 116.9° |
| C04 | C03 | N12 | 118.6° | 117.5° |
| C04 | C05 | N10 | 120.4° | 118.1° |
| C03 | N12 | C11 | 121.9° | 122.3° |
| C05 | N10 | C11 | 119.6° | 120.8° |
| N12 | C11 | N10 | 121.4° | 124.4° |
| N12 | C11 | H4 | 119.3° | 117.8° |
| N10 | C11 | H4 | 119.3° | 117.8° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | N08 | C06 | H6 | 180.0° | 179.9° |
| N09 | N08 | C06 | BR07 | 179.7° | 180.0° |
| N09 | N08 | C06 | C05 | 1.9° | 0.0° |
| N08 | N09 | C04 | C03 | 178.5° | 180.0° |
| N08 | N09 | C04 | C05 | 1.4° | 0.0° |
| C04 | N09 | N08 | C06 | 2.1° | 0.0° |
| N09 | C04 | C03 | N02 | 0.3° | 0.0° |
| N09 | C04 | C05 | C06 | 0.2° | 0.0° |
| N09 | C04 | C03 | C05 | 179.9° | 180.0° |
| N09 | C04 | C03 | N12 | 179.0° | 180.0° |
| N09 | C04 | C05 | N10 | 179.1° | 180.0° |
| C04 | N09 | N08 | H6 | 177.9° | 179.9° |
| N08 | C06 | BR07 | C05 | 178.2° | 180.0° |
| N08 | C06 | C05 | C04 | 1.1° | 0.0° |
| N08 | C06 | C05 | N10 | 177.5° | 180.0° |
| C01 | N02 | C03 | H5 | 121.6° | 180.0° |
| C01 | N02 | C03 | C04 | 178.3° | 180.0° |
| C01 | N02 | C03 | N12 | 3.0° | 0.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.1° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C03 | C04 | N12 | 178.7° | 180.0° |
| N02 | C03 | C04 | C05 | 179.8° | 180.0° |
| N02 | C03 | N12 | C11 | 179.6° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 60.0° |
| C03 | N02 | C01 | H2 | 60.0° | 179.9° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| BR07 | C06 | C05 | C04 | 179.5° | 180.0° |
| BR07 | C06 | C05 | N10 | 0.9° | 0.0° |
| BR07 | C06 | N08 | H6 | 0.3° | 0.1° |
| C06 | C05 | C04 | C03 | 179.7° | 180.0° |
| C06 | C05 | C04 | N10 | 178.9° | 180.0° |
| C06 | C05 | N10 | C11 | 179.5° | 180.0° |
| C05 | C06 | N08 | H6 | 178.1° | 179.9° |
| C03 | C04 | C05 | N10 | 0.8° | 0.0° |
| C04 | C03 | N12 | C11 | 1.7° | 0.0° |
| C04 | C03 | N02 | H5 | 60.1° | 0.0° |
| C05 | C04 | C03 | N12 | 1.0° | 0.0° |
| C04 | C05 | N10 | C11 | 2.1° | 0.0° |
| C03 | N12 | C11 | N10 | 0.5° | 0.0° |
| C03 | N12 | C11 | H4 | 179.5° | 179.9° |
| N12 | C03 | N02 | H5 | 118.6° | 180.0° |
| C05 | N10 | C11 | N12 | 1.4° | 0.0° |
| C05 | N10 | C11 | H4 | 178.5° | 179.9° |
| N12 | C11 | N10 | H4 | 180.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | N02 | H5 | 58.4° | 120.0° |
| H2 | C01 | N02 | H5 | 61.6° | 0.1° |
| H3 | C01 | N02 | H5 | 178.4° | 120.0° |
