LQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | C5 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.46Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.35Å | |
| C6 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| N4 | C7 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | O | sing | 1.34Å | 1.40Å | Aromatic |
| C8 | O | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.43Å | 1.39Å | |
| C | N | trip | 1.14Å | 1.15Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C5 | 110.2° | 110.3° |
| N2 | N1 | C4 | 107.9° | 109.6° |
| N2 | C5 | N3 | 108.9° | 107.4° |
| N2 | C5 | H4 | 125.5° | 126.3° |
| N1 | C4 | N3 | 108.1° | 106.8° |
| N1 | C4 | C3 | 131.6° | 133.0° |
| C5 | N3 | C4 | 104.8° | 105.8° |
| C5 | N3 | C6 | 130.2° | 133.5° |
| N3 | C5 | H4 | 125.6° | 126.3° |
| N3 | C4 | C3 | 120.2° | 120.1° |
| C4 | N3 | C6 | 125.0° | 120.7° |
| C4 | C3 | C2 | 116.0° | 119.8° |
| C4 | C3 | H2 | 122.0° | 120.1° |
| N3 | C6 | N4 | 111.8° | 120.0° |
| N3 | C6 | C1 | 111.5° | 120.0° |
| C3 | C2 | C1 | 124.4° | 119.7° |
| C3 | C2 | H1 | 117.8° | 120.1° |
| C2 | C3 | H2 | 122.0° | 120.1° |
| C9 | C10 | C11 | 106.2° | 106.9° |
| C10 | C9 | C8 | 107.5° | 106.8° |
| C9 | C10 | H8 | 126.9° | 126.5° |
| C10 | C9 | H9 | 126.2° | 126.6° |
| C10 | C11 | O | 110.0° | 108.4° |
| C10 | C11 | H3 | 125.0° | 125.8° |
| C11 | C10 | H8 | 126.9° | 126.6° |
| C9 | C8 | O | 109.5° | 108.4° |
| C9 | C8 | C7 | 135.1° | 125.8° |
| C8 | C9 | H9 | 126.3° | 126.6° |
| N4 | C6 | C1 | 136.7° | 120.0° |
| C6 | N4 | C7 | 125.2° | 120.0° |
| C6 | N4 | H5 | 105.4° | 120.1° |
| C6 | C1 | C2 | 122.8° | 119.7° |
| C6 | C1 | C | 122.2° | 120.2° |
| N4 | C7 | C8 | 105.7° | 109.5° |
| C7 | N4 | H5 | 105.4° | 120.0° |
| N4 | C7 | H6 | 110.4° | 109.5° |
| N4 | C7 | H7 | 110.4° | 109.5° |
| C2 | C1 | C | 114.8° | 120.1° |
| C1 | C2 | H1 | 117.8° | 120.1° |
| C11 | O | C8 | 106.8° | 109.5° |
| O | C11 | H3 | 125.0° | 125.7° |
| O | C8 | C7 | 115.4° | 125.8° |
| C8 | C7 | H6 | 110.4° | 109.5° |
| C8 | C7 | H7 | 110.4° | 109.5° |
| C1 | C | N | 176.2° | 180.0° |
| H6 | C7 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C5 | N3 | 0.6° | 0.0° |
| N2 | N1 | C4 | N3 | 0.2° | 0.0° |
| N2 | N1 | C4 | C3 | 179.2° | 179.6° |
| N1 | N2 | C5 | H4 | 179.3° | 180.0° |
| C5 | N2 | N1 | C4 | 0.2° | 0.0° |
| N2 | C5 | N3 | H4 | 180.0° | 179.9° |
| N2 | C5 | N3 | C4 | 0.8° | 0.0° |
| N2 | C5 | N3 | C6 | 177.2° | 180.0° |
| N1 | C4 | N3 | C5 | 0.6° | 0.0° |
| N1 | C4 | N3 | C3 | 179.1° | 179.7° |
| N1 | C4 | N3 | C6 | 177.5° | 180.0° |
| N1 | C4 | C3 | C2 | 177.4° | 179.9° |
| N1 | C4 | C3 | H2 | 2.6° | 0.1° |
| C5 | N3 | C4 | C6 | 178.1° | 180.0° |
| C5 | N3 | C4 | C3 | 179.7° | 179.7° |
| C5 | N3 | C6 | N4 | 1.6° | 0.1° |
| C5 | N3 | C6 | C1 | 177.7° | 180.0° |
| N3 | C4 | C3 | C2 | 1.5° | 0.3° |
| C4 | N3 | C6 | N4 | 179.2° | 180.0° |
| C4 | N3 | C6 | C1 | 0.0° | 0.0° |
| N3 | C4 | C3 | H2 | 178.6° | 179.7° |
| C4 | N3 | C5 | H4 | 179.2° | 180.0° |
| C3 | C4 | N3 | C6 | 1.6° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| N3 | C6 | N4 | C1 | 179.0° | 180.0° |
| N3 | C6 | N4 | C7 | 178.3° | 180.0° |
| N3 | C6 | C1 | C2 | 1.6° | 0.3° |
| N3 | C6 | C1 | C | 175.1° | 179.9° |
| C6 | N3 | C5 | H4 | 2.8° | 0.1° |
| N3 | C6 | N4 | H5 | 56.2° | 0.1° |
| C3 | C2 | C1 | C6 | 1.8° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 175.1° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C9 | C10 | C11 | O | 0.0° | 0.0° |
| C10 | C9 | C8 | O | 0.5° | 0.4° |
| C10 | C9 | C8 | C7 | 177.1° | 180.0° |
| C9 | C10 | C11 | H3 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.3° | 0.3° |
| C10 | C11 | O | H3 | 180.0° | 179.8° |
| C10 | C11 | O | C8 | 0.3° | 0.2° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C9 | C8 | C7 | N4 | 65.4° | 90.5° |
| C9 | C8 | O | C11 | 0.5° | 0.4° |
| C9 | C8 | O | C7 | 178.2° | 179.6° |
| C9 | C8 | C7 | H6 | 54.0° | 29.5° |
| C9 | C8 | C7 | H7 | 175.2° | 149.5° |
| C8 | C9 | C10 | H8 | 179.7° | 179.9° |
| C6 | N4 | C7 | H5 | 122.1° | 179.9° |
| N4 | C6 | C1 | C2 | 179.4° | 179.7° |
| C6 | N4 | C7 | C8 | 103.6° | 180.0° |
| N4 | C6 | C1 | C | 3.9° | 0.0° |
| C6 | N4 | C7 | H6 | 137.0° | 60.0° |
| C6 | N4 | C7 | H7 | 15.8° | 60.0° |
| C1 | C6 | N4 | C7 | 0.6° | 0.0° |
| C6 | C1 | C2 | C | 176.9° | 179.7° |
| C6 | C1 | C | N | 162.7° | 43.3° |
| C6 | C1 | C2 | H1 | 178.2° | 179.8° |
| C1 | C6 | N4 | H5 | 122.8° | 180.0° |
| N4 | C7 | C8 | O | 117.0° | 90.0° |
| N4 | C7 | C8 | H6 | 119.4° | 120.0° |
| N4 | C7 | C8 | H7 | 119.4° | 120.0° |
| N4 | C7 | H6 | H7 | 121.7° | 120.0° |
| C2 | C1 | C | N | 14.2° | 137.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C11 | O | C8 | C7 | 177.6° | 180.0° |
| O | C11 | C10 | H8 | 180.0° | 179.7° |
| C8 | O | C11 | H3 | 179.7° | 180.0° |
| O | C8 | C7 | H6 | 123.6° | 150.0° |
| O | C8 | C7 | H7 | 2.4° | 30.0° |
| O | C8 | C9 | H9 | 179.5° | 179.8° |
| C8 | C7 | N4 | H5 | 18.5° | 0.0° |
| C8 | C7 | H6 | H7 | 121.8° | 120.0° |
| C7 | C8 | C9 | H9 | 2.9° | 0.2° |
| C | C1 | C2 | H1 | 4.9° | 0.1° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H3 | C11 | C10 | H8 | 0.0° | 0.1° |
| H5 | N4 | C7 | H6 | 100.9° | 120.0° |
| H5 | N4 | C7 | H7 | 137.9° | 120.1° |
| H8 | C10 | C9 | H9 | 0.3° | 0.3° |
