VRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.40Å | Aromatic |
| C8 | N | sing | 1.34Å | 1.40Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C | O | sing | 1.43Å | 1.40Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| N | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N | C7 | sing | 1.46Å | 1.48Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.72Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C9 | 104.3° | 109.9° |
| N1 | C8 | N | 108.5° | 108.1° |
| N1 | C8 | H3 | 125.8° | 126.0° |
| N1 | C9 | N2 | 112.8° | 108.9° |
| N1 | C9 | H4 | 123.6° | 125.5° |
| C8 | N | N2 | 110.3° | 106.4° |
| C8 | N | C7 | 128.6° | 126.8° |
| N | C8 | H3 | 125.8° | 126.0° |
| C9 | N2 | N | 104.0° | 106.8° |
| N2 | C9 | H4 | 123.6° | 125.5° |
| C | O | C1 | 117.7° | 117.0° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| O | C1 | C6 | 123.1° | 120.0° |
| O | C1 | C2 | 116.0° | 120.1° |
| C6 | C1 | C2 | 120.9° | 119.9° |
| C1 | C6 | C5 | 117.2° | 119.9° |
| C1 | C6 | H5 | 121.4° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H7 | 120.0° | 120.0° |
| N2 | N | C7 | 121.1° | 126.8° |
| N | C7 | C4 | 111.3° | 109.5° |
| N | C7 | H1 | 109.0° | 109.5° |
| N | C7 | H2 | 109.0° | 109.5° |
| C6 | C5 | CL | 115.9° | 120.0° |
| C6 | C5 | C4 | 124.3° | 120.0° |
| C5 | C6 | H5 | 121.4° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H6 | 120.0° | 120.0° |
| C3 | C2 | H7 | 120.0° | 120.0° |
| CL | C5 | C4 | 119.6° | 120.0° |
| C5 | C4 | C3 | 117.5° | 120.1° |
| C5 | C4 | C7 | 121.7° | 119.9° |
| C3 | C4 | C7 | 120.6° | 120.0° |
| C4 | C3 | H6 | 120.0° | 120.0° |
| C4 | C7 | H1 | 109.0° | 109.4° |
| C4 | C7 | H2 | 109.0° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.4° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | N | H3 | 180.0° | 179.9° |
| C8 | N1 | C9 | N2 | 0.0° | 0.0° |
| N1 | C8 | N | N2 | 0.0° | 0.1° |
| N1 | C8 | N | C7 | 179.9° | 180.0° |
| C8 | N1 | C9 | H4 | 180.0° | 180.0° |
| C9 | N1 | C8 | N | 0.0° | 0.0° |
| N1 | C9 | N2 | H4 | 180.0° | 180.0° |
| N1 | C9 | N2 | N | 0.0° | 0.0° |
| C9 | N1 | C8 | H3 | 179.9° | 180.0° |
| C8 | N | N2 | C9 | 0.0° | 0.1° |
| C8 | N | N2 | C7 | 179.9° | 179.9° |
| C8 | N | C7 | C4 | 6.3° | 125.0° |
| C8 | N | C7 | H1 | 126.6° | 5.1° |
| C8 | N | C7 | H2 | 113.9° | 115.0° |
| C9 | N2 | N | C7 | 179.9° | 180.0° |
| C | O | C1 | C6 | 173.1° | 180.0° |
| C | O | C1 | C2 | 7.9° | 0.2° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| O | C1 | C6 | C2 | 179.0° | 179.7° |
| O | C1 | C6 | C5 | 178.6° | 179.7° |
| O | C1 | C2 | C3 | 177.2° | 179.8° |
| O | C1 | C6 | H5 | 1.5° | 0.3° |
| O | C1 | C2 | H7 | 2.7° | 0.3° |
| C1 | O | C | H8 | 180.0° | 180.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.1° |
| C1 | C6 | C5 | CL | 173.6° | 180.0° |
| C1 | C6 | C5 | C4 | 2.2° | 0.0° |
| C6 | C1 | C2 | H7 | 178.2° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C1 | C6 | H5 | 179.6° | 180.0° |
| C1 | C2 | C3 | H6 | 179.4° | 180.0° |
| N2 | N | C7 | C4 | 173.6° | 55.1° |
| N2 | N | C7 | H1 | 53.3° | 175.1° |
| N2 | N | C7 | H2 | 66.2° | 64.9° |
| N2 | N | C8 | H3 | 180.0° | 180.0° |
| N | N2 | C9 | H4 | 180.0° | 180.0° |
| N | C7 | C4 | C5 | 73.3° | 85.0° |
| N | C7 | C4 | C3 | 111.1° | 95.0° |
| N | C7 | C4 | H1 | 120.3° | 120.0° |
| N | C7 | C4 | H2 | 120.3° | 120.1° |
| N | C7 | H1 | H2 | 119.2° | 120.1° |
| C7 | N | C8 | H3 | 0.1° | 0.1° |
| C6 | C5 | CL | C4 | 176.0° | 180.0° |
| C6 | C5 | C4 | C3 | 3.3° | 0.0° |
| C6 | C5 | C4 | C7 | 172.4° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.1° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 174.0° | 179.9° |
| CL | C5 | C4 | C3 | 172.4° | 180.0° |
| CL | C5 | C4 | C7 | 11.9° | 0.0° |
| CL | C5 | C6 | H5 | 6.3° | 0.0° |
| C5 | C4 | C3 | C7 | 175.7° | 180.0° |
| C5 | C4 | C7 | H1 | 166.4° | 155.0° |
| C5 | C4 | C7 | H2 | 46.9° | 35.0° |
| C4 | C5 | C6 | H5 | 177.8° | 179.9° |
| C5 | C4 | C3 | H6 | 178.2° | 179.9° |
| C3 | C4 | C7 | H1 | 9.2° | 25.0° |
| C3 | C4 | C7 | H2 | 128.6° | 145.0° |
| C4 | C3 | C2 | H7 | 179.4° | 180.0° |
| C4 | C7 | H1 | H2 | 119.1° | 120.0° |
| C7 | C4 | C3 | H6 | 6.0° | 0.1° |
| H6 | C3 | C2 | H7 | 0.6° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
