Z21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C | sing | 1.89Å | 1.90Å | |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C | N | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C6 | sing | 1.46Å | 1.48Å | |
| N2 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.45Å | |
| N1 | C3 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.44Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.31Å | Aromatic |
| C9 | N5 | sing | 1.39Å | 1.34Å | |
| C9 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
| N4 | O | sing | 1.21Å | 1.38Å | Aromatic |
| O | N3 | sing | 1.21Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | H51N | sing | 0.97Å | 1.00Å | |
| N5 | H52N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C | C1 | 118.6° | 119.4° |
| BR | C | N | 112.8° | 119.4° |
| C1 | C | N | 128.6° | 121.3° |
| C | C1 | C2 | 112.2° | 118.8° |
| C | C1 | H1 | 123.9° | 120.6° |
| C | N | C4 | 117.6° | 122.4° |
| C1 | C2 | N2 | 131.5° | 135.1° |
| C1 | C2 | C3 | 122.8° | 118.6° |
| C2 | C1 | H1 | 123.9° | 120.6° |
| N2 | C2 | C3 | 105.7° | 106.3° |
| C2 | N2 | C6 | 124.1° | 126.4° |
| C2 | N2 | C5 | 105.6° | 107.2° |
| C2 | C3 | N1 | 110.4° | 107.1° |
| C2 | C3 | C4 | 118.9° | 118.7° |
| C6 | N2 | C5 | 130.3° | 126.4° |
| N2 | C6 | C7 | 111.6° | 109.5° |
| N2 | C6 | H61C | 109.0° | 109.5° |
| N2 | C6 | H62C | 109.0° | 109.4° |
| N2 | C5 | N1 | 114.1° | 109.8° |
| N2 | C5 | C8 | 124.3° | 125.1° |
| C7 | C6 | H61C | 108.9° | 109.5° |
| C7 | C6 | H62C | 108.9° | 109.4° |
| C6 | C7 | H71C | 109.5° | 109.4° |
| C6 | C7 | H72C | 109.5° | 109.5° |
| C6 | C7 | H73C | 109.5° | 109.5° |
| N1 | C5 | C8 | 121.4° | 125.1° |
| C5 | N1 | C3 | 104.2° | 109.6° |
| C5 | C8 | C9 | 125.1° | 128.8° |
| C5 | C8 | N3 | 126.2° | 128.8° |
| N1 | C3 | C4 | 130.7° | 134.3° |
| C3 | C4 | N | 119.8° | 120.3° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| N | C4 | H4 | 120.1° | 119.9° |
| C9 | C8 | N3 | 108.7° | 102.5° |
| C8 | C9 | N5 | 126.9° | 128.7° |
| C8 | C9 | N4 | 109.5° | 102.6° |
| C8 | N3 | O | 104.7° | 109.3° |
| N5 | C9 | N4 | 123.6° | 128.7° |
| C9 | N5 | H51N | 109.5° | 120.0° |
| C9 | N5 | H52N | 109.5° | 120.0° |
| C9 | N4 | O | 105.4° | 109.5° |
| N4 | O | N3 | 111.7° | 116.1° |
| H61C | C6 | H62C | 109.4° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H71C | C7 | H73C | 109.4° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
| H51N | N5 | H52N | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C | C1 | N | 179.6° | 179.7° |
| BR | C | C1 | C2 | 178.7° | 180.0° |
| BR | C | N | C4 | 178.9° | 179.7° |
| BR | C | C1 | H1 | 1.3° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | N2 | 179.3° | 179.9° |
| C | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C | N | C4 | 0.7° | 0.5° |
| N | C | C1 | C2 | 0.9° | 0.2° |
| C | N | C4 | C3 | 0.3° | 0.5° |
| N | C | C1 | H1 | 179.0° | 179.7° |
| C | N | C4 | H4 | 179.7° | 179.7° |
| C1 | C2 | N2 | C3 | 179.9° | 179.9° |
| C1 | C2 | N2 | C6 | 1.6° | 0.1° |
| C1 | C2 | N2 | C5 | 179.6° | 179.9° |
| C1 | C2 | C3 | N1 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | N2 | C6 | C5 | 178.4° | 179.9° |
| C2 | N2 | C6 | C7 | 87.2° | 89.9° |
| C2 | N2 | C5 | N1 | 1.4° | 0.1° |
| C2 | N2 | C5 | C8 | 173.6° | 180.0° |
| N2 | C2 | C3 | N1 | 0.5° | 0.0° |
| N2 | C2 | C3 | C4 | 179.5° | 180.0° |
| N2 | C2 | C1 | H1 | 0.8° | 0.1° |
| C2 | N2 | C6 | H61C | 152.5° | 150.0° |
| C2 | N2 | C6 | H62C | 33.1° | 30.0° |
| C3 | C2 | N2 | C6 | 178.3° | 180.0° |
| C3 | C2 | N2 | C5 | 0.5° | 0.1° |
| C2 | C3 | N1 | C5 | 1.3° | 0.0° |
| C2 | C3 | N1 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | N | 0.2° | 0.2° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| N2 | C6 | C7 | H61C | 120.4° | 120.1° |
| N2 | C6 | C7 | H62C | 120.3° | 120.0° |
| C6 | N2 | C5 | N1 | 177.3° | 180.0° |
| C6 | N2 | C5 | C8 | 7.7° | 0.1° |
| N2 | C6 | H61C | H62C | 119.1° | 120.0° |
| N2 | C6 | C7 | H71C | 180.0° | 60.0° |
| N2 | C6 | C7 | H72C | 60.0° | 180.0° |
| N2 | C6 | C7 | H73C | 60.0° | 60.0° |
| C5 | N2 | C6 | C7 | 94.4° | 90.0° |
| N2 | C5 | N1 | C8 | 175.2° | 179.9° |
| N2 | C5 | N1 | C3 | 1.7° | 0.0° |
| N2 | C5 | C8 | C9 | 167.3° | 180.0° |
| N2 | C5 | C8 | N3 | 13.0° | 0.3° |
| C5 | N2 | C6 | H61C | 26.0° | 30.1° |
| C5 | N2 | C6 | H62C | 145.3° | 150.1° |
| C7 | C6 | H61C | H62C | 119.0° | 120.0° |
| C6 | C7 | H71C | H72C | 120.0° | 120.0° |
| C6 | C7 | H71C | H73C | 120.0° | 120.0° |
| C6 | C7 | H72C | H73C | 120.0° | 120.0° |
| C5 | N1 | C3 | C4 | 178.7° | 180.0° |
| N1 | C5 | C8 | C9 | 18.1° | 0.1° |
| N1 | C5 | C8 | N3 | 161.7° | 179.6° |
| C8 | C5 | N1 | C3 | 173.5° | 180.0° |
| C5 | C8 | C9 | N3 | 179.8° | 179.8° |
| C5 | C8 | C9 | N5 | 0.6° | 0.0° |
| C5 | C8 | C9 | N4 | 179.7° | 180.0° |
| C5 | C8 | N3 | O | 179.9° | 179.8° |
| N1 | C3 | C4 | N | 179.7° | 179.8° |
| N1 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C4 | N | H4 | 180.0° | 179.7° |
| C8 | C9 | N5 | N4 | 179.6° | 179.9° |
| C8 | C9 | N4 | O | 0.6° | 0.0° |
| C9 | C8 | N3 | O | 0.2° | 0.4° |
| C8 | C9 | N5 | H51N | 179.6° | 0.1° |
| C8 | C9 | N5 | H52N | 59.6° | 180.0° |
| N3 | C8 | C9 | N5 | 179.2° | 179.7° |
| N3 | C8 | C9 | N4 | 0.5° | 0.2° |
| C8 | N3 | O | N4 | 0.2° | 0.5° |
| N5 | C9 | N4 | O | 179.1° | 180.0° |
| C9 | N5 | H51N | H52N | 120.0° | 179.9° |
| C9 | N4 | O | N3 | 0.5° | 0.3° |
| N4 | C9 | N5 | H51N | 0.0° | 179.9° |
| N4 | C9 | N5 | H52N | 120.0° | 0.0° |
| H61C | C6 | C7 | H71C | 59.6° | 60.0° |
| H61C | C6 | C7 | H72C | 179.6° | 59.9° |
| H61C | C6 | C7 | H73C | 60.4° | 179.9° |
| H62C | C6 | C7 | H71C | 59.7° | 180.0° |
| H62C | C6 | C7 | H72C | 60.3° | 60.1° |
| H62C | C6 | C7 | H73C | 179.7° | 60.0° |
| H71C | C7 | H72C | H73C | 119.9° | 120.0° |
