09R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | BR1 | sing | 1.89Å | 1.73Å | |
| N2 | C2 | sing | 1.40Å | 1.37Å | |
| N2 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.46Å | 1.53Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | C7 | sing | 1.48Å | 1.47Å | |
| N3 | H8 | sing | 1.01Å | 1.00Å | |
| C8 | N3 | sing | 1.44Å | 1.49Å | |
| C9 | C8 | sing | 1.54Å | 1.55Å | |
| C9 | C10 | sing | 1.54Å | 1.56Å | |
| C10 | N2 | sing | 1.44Å | 1.48Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H121 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H1 | 117.5° | 119.7° |
| N1 | C1 | C2 | 125.1° | 120.6° |
| C1 | N1 | C5 | 119.3° | 121.8° |
| H1 | C1 | C2 | 117.5° | 119.7° |
| C1 | C2 | C3 | 115.4° | 119.0° |
| C1 | C2 | N2 | 117.6° | 120.5° |
| C4 | C3 | C2 | 119.6° | 118.4° |
| C4 | C3 | H2 | 120.2° | 120.9° |
| C3 | C4 | C5 | 118.8° | 119.2° |
| C3 | C4 | H3 | 120.6° | 120.4° |
| C2 | C3 | H2 | 120.2° | 120.8° |
| C3 | C2 | N2 | 126.9° | 120.4° |
| C5 | C4 | H3 | 120.6° | 120.4° |
| C4 | C5 | N1 | 121.7° | 120.9° |
| C4 | C5 | BR1 | 124.8° | 119.5° |
| N1 | C5 | BR1 | 113.4° | 119.6° |
| C2 | N2 | C6 | 119.8° | 111.0° |
| C2 | N2 | C10 | 122.6° | 111.0° |
| N2 | C6 | H4 | 109.0° | 109.0° |
| N2 | C6 | H5 | 109.0° | 108.9° |
| N2 | C6 | C7 | 110.8° | 112.2° |
| C6 | N2 | C10 | 116.0° | 109.9° |
| H4 | C6 | H5 | 109.9° | 108.9° |
| H4 | C6 | C7 | 109.1° | 109.0° |
| H5 | C6 | C7 | 109.1° | 108.9° |
| C6 | C7 | H6 | 109.1° | 109.0° |
| C6 | C7 | H7 | 109.1° | 109.0° |
| C6 | C7 | N3 | 110.7° | 112.2° |
| H6 | C7 | H7 | 109.9° | 108.9° |
| H6 | C7 | N3 | 109.1° | 108.9° |
| H7 | C7 | N3 | 109.1° | 108.9° |
| C7 | N3 | H8 | 106.8° | 111.0° |
| C7 | N3 | C8 | 117.6° | 109.9° |
| H8 | N3 | C8 | 106.8° | 111.0° |
| N3 | C8 | C9 | 120.0° | 112.6° |
| N3 | C8 | H9 | 106.1° | 108.8° |
| N3 | C8 | H121 | 106.1° | 108.8° |
| C8 | C9 | C10 | 118.5° | 111.8° |
| C9 | C8 | H9 | 106.1° | 108.9° |
| C9 | C8 | H121 | 106.1° | 108.8° |
| C8 | C9 | H10 | 106.6° | 109.0° |
| C8 | C9 | H14 | 106.6° | 109.0° |
| C9 | C10 | N2 | 121.7° | 112.6° |
| C9 | C10 | H11 | 105.6° | 108.9° |
| C9 | C10 | H12 | 105.6° | 108.9° |
| C10 | C9 | H10 | 106.6° | 109.0° |
| C10 | C9 | H14 | 106.6° | 109.1° |
| N2 | C10 | H11 | 105.6° | 108.9° |
| N2 | C10 | H12 | 105.6° | 108.8° |
| H11 | C10 | H12 | 113.0° | 108.8° |
| H9 | C8 | H121 | 112.6° | 108.8° |
| H10 | C9 | H14 | 112.2° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H1 | C2 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | N1 | C5 | C4 | 0.4° | 0.0° |
| C1 | N1 | C5 | BR1 | 177.8° | 180.0° |
| N1 | C1 | C2 | N2 | 179.7° | 180.0° |
| H1 | C1 | C2 | C3 | 179.5° | 179.7° |
| H1 | C1 | N1 | C5 | 179.7° | 179.7° |
| H1 | C1 | C2 | N2 | 0.3° | 0.3° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | N2 | 179.7° | 180.0° |
| C1 | C2 | C3 | H2 | 178.7° | 180.0° |
| C2 | C1 | N1 | C5 | 0.3° | 0.0° |
| C1 | C2 | N2 | C6 | 24.1° | 171.8° |
| C1 | C2 | N2 | C10 | 170.8° | 65.6° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 0.4° | 0.0° |
| C3 | C4 | C5 | BR1 | 178.3° | 180.0° |
| C4 | C3 | C2 | N2 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | H3 | 178.8° | 180.0° |
| C3 | C2 | N2 | C6 | 155.6° | 8.2° |
| C3 | C2 | N2 | C10 | 9.5° | 114.4° |
| H2 | C3 | C4 | C5 | 178.8° | 180.0° |
| H2 | C3 | C4 | H3 | 1.2° | 0.0° |
| H2 | C3 | C2 | N2 | 1.0° | 0.0° |
| C4 | C5 | N1 | BR1 | 178.2° | 180.0° |
| H3 | C4 | C5 | N1 | 179.6° | 180.0° |
| H3 | C4 | C5 | BR1 | 1.7° | 0.0° |
| C2 | N2 | C6 | C10 | 166.1° | 123.2° |
| C2 | N2 | C6 | H4 | 29.2° | 82.8° |
| C2 | N2 | C6 | H5 | 90.8° | 35.9° |
| C2 | N2 | C6 | C7 | 149.2° | 156.4° |
| C2 | N2 | C10 | C9 | 87.6° | 142.4° |
| C2 | N2 | C10 | H11 | 32.4° | 21.6° |
| C2 | N2 | C10 | H12 | 152.4° | 96.8° |
| N2 | C6 | H4 | H5 | 119.4° | 118.7° |
| N2 | C6 | H4 | C7 | 121.1° | 122.7° |
| N2 | C6 | H5 | C7 | 121.1° | 122.6° |
| N2 | C6 | C7 | H6 | 170.3° | 178.6° |
| N2 | C6 | C7 | H7 | 50.3° | 59.9° |
| N2 | C6 | C7 | N3 | 69.7° | 60.7° |
| C6 | N2 | C10 | C9 | 78.1° | 94.3° |
| C6 | N2 | C10 | H11 | 161.9° | 144.8° |
| C6 | N2 | C10 | H12 | 41.9° | 26.4° |
| H4 | C6 | H5 | C7 | 119.5° | 118.7° |
| H4 | C6 | C7 | H6 | 69.7° | 60.6° |
| H4 | C6 | C7 | H7 | 170.2° | 179.4° |
| H4 | C6 | C7 | N3 | 50.2° | 60.0° |
| H4 | C6 | N2 | C10 | 136.9° | 40.4° |
| H5 | C6 | C7 | H6 | 50.3° | 58.0° |
| H5 | C6 | C7 | H7 | 69.7° | 60.7° |
| H5 | C6 | C7 | N3 | 170.3° | 178.7° |
| H5 | C6 | N2 | C10 | 103.1° | 159.1° |
| C6 | C7 | H6 | H7 | 119.5° | 118.8° |
| C6 | C7 | H6 | N3 | 121.0° | 122.7° |
| C6 | C7 | H7 | N3 | 121.0° | 122.6° |
| C6 | C7 | N3 | H8 | 28.0° | 42.8° |
| C6 | C7 | N3 | C8 | 92.0° | 80.3° |
| C7 | C6 | N2 | C10 | 16.9° | 80.4° |
| H6 | C7 | H7 | N3 | 119.5° | 118.6° |
| H6 | C7 | N3 | H8 | 92.0° | 77.9° |
| H6 | C7 | N3 | C8 | 148.0° | 158.9° |
| H7 | C7 | N3 | H8 | 148.0° | 163.4° |
| H7 | C7 | N3 | C8 | 28.0° | 40.3° |
| C7 | N3 | H8 | C8 | 126.6° | 122.5° |
| C7 | N3 | C8 | C9 | 29.7° | 94.3° |
| C7 | N3 | C8 | H9 | 149.7° | 144.9° |
| C7 | N3 | C8 | H121 | 90.3° | 26.4° |
| H8 | N3 | C8 | C9 | 90.3° | 28.8° |
| H8 | N3 | C8 | H9 | 29.7° | 92.0° |
| H8 | N3 | C8 | H121 | 149.7° | 149.6° |
| N3 | C8 | C9 | H9 | 120.0° | 120.8° |
| N3 | C8 | C9 | H121 | 120.0° | 120.8° |
| N3 | C8 | C9 | C10 | 2.2° | 41.1° |
| N3 | C8 | H9 | H121 | 115.6° | 118.5° |
| N3 | C8 | C9 | H10 | 117.8° | 79.5° |
| N3 | C8 | C9 | H14 | 122.2° | 161.7° |
| C8 | C9 | C10 | H10 | 120.0° | 120.6° |
| C8 | C9 | C10 | H14 | 120.0° | 120.6° |
| C8 | C9 | C10 | N2 | 45.9° | 41.1° |
| C8 | C9 | C10 | H11 | 165.9° | 161.9° |
| C8 | C9 | C10 | H12 | 74.1° | 79.7° |
| C9 | C8 | H9 | H121 | 115.7° | 118.5° |
| C8 | C9 | H10 | H14 | 116.3° | 118.8° |
| C9 | C10 | N2 | H11 | 120.0° | 120.8° |
| C9 | C10 | N2 | H12 | 120.0° | 120.8° |
| C9 | C10 | H11 | H12 | 114.9° | 118.5° |
| C10 | C9 | C8 | H9 | 122.2° | 161.9° |
| C10 | C9 | C8 | H121 | 117.8° | 79.7° |
| C10 | C9 | H10 | H14 | 116.3° | 118.9° |
| N2 | C10 | H11 | H12 | 114.9° | 118.4° |
| N2 | C10 | C9 | H10 | 74.1° | 161.6° |
| N2 | C10 | C9 | H14 | 165.9° | 79.5° |
| H11 | C10 | C9 | H10 | 45.9° | 77.6° |
| H11 | C10 | C9 | H14 | 74.1° | 41.3° |
| H12 | C10 | C9 | H10 | 165.9° | 40.9° |
| H12 | C10 | C9 | H14 | 45.9° | 159.7° |
| H9 | C8 | C9 | H10 | 2.2° | 41.3° |
| H9 | C8 | C9 | H14 | 117.8° | 77.5° |
| H121 | C8 | C9 | H10 | 122.2° | 159.7° |
| H121 | C8 | C9 | H14 | 2.2° | 40.9° |
