IPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C10 | sing | 1.35Å | 1.36Å | |
| F2 | C11 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.52Å | |
| O6 | C1 | sing | 1.35Å | 1.23Å | |
| N4 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.35Å | |
| C3 | N7 | sing | 1.47Å | 1.47Å | |
| C6 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| N7 | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | N9 | sing | 1.36Å | 1.32Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | HN22 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN21 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| O6 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C10 | C11 | 119.6° | 120.0° |
| F1 | C10 | C9 | 119.7° | 120.0° |
| F2 | C11 | C10 | 119.0° | 120.0° |
| F2 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | C9 | 120.8° | 119.9° |
| C10 | C11 | C12 | 121.7° | 119.9° |
| C10 | C9 | C5 | 118.1° | 120.0° |
| C10 | C9 | H6 | 121.0° | 120.0° |
| C11 | C12 | C7 | 119.0° | 120.0° |
| C11 | C12 | H1 | 120.5° | 120.0° |
| C9 | C5 | C7 | 121.8° | 120.1° |
| C9 | C5 | H5 | 119.1° | 120.0° |
| C5 | C9 | H6 | 121.0° | 120.0° |
| C12 | C7 | C5 | 118.7° | 120.0° |
| C12 | C7 | C3 | 121.2° | 120.0° |
| C7 | C12 | H1 | 120.5° | 120.0° |
| C5 | C7 | C3 | 120.0° | 120.0° |
| C7 | C5 | H5 | 119.1° | 119.9° |
| C7 | C3 | N7 | 109.6° | 109.4° |
| C7 | C3 | H3 | 109.4° | 109.5° |
| C7 | C3 | H4 | 109.4° | 109.5° |
| O6 | C1 | N4 | 117.3° | 120.7° |
| O6 | C1 | C8 | 124.2° | 120.7° |
| C1 | O6 | H9 | 109.5° | 114.0° |
| C1 | N4 | C6 | 119.6° | 121.2° |
| N4 | C1 | C8 | 118.5° | 118.6° |
| N4 | C6 | N1 | 116.6° | 118.9° |
| N4 | C6 | N3 | 125.8° | 122.3° |
| C1 | C8 | N7 | 134.7° | 134.6° |
| C1 | C8 | C4 | 117.8° | 118.3° |
| N1 | C6 | N3 | 117.6° | 118.9° |
| C6 | N1 | HN21 | 109.5° | 120.0° |
| C6 | N1 | H2 | 109.5° | 120.0° |
| C3 | N7 | C8 | 125.7° | 125.2° |
| C3 | N7 | C2 | 126.2° | 125.3° |
| N7 | C3 | H3 | 109.4° | 109.5° |
| N7 | C3 | H4 | 109.4° | 109.5° |
| C6 | N3 | C4 | 112.3° | 120.5° |
| N7 | C8 | C4 | 107.3° | 107.1° |
| C8 | N7 | C2 | 107.3° | 109.4° |
| C8 | C4 | N3 | 126.0° | 119.1° |
| C8 | C4 | N9 | 106.0° | 106.1° |
| N7 | C2 | N9 | 109.6° | 110.0° |
| N7 | C2 | HN22 | 125.2° | 125.0° |
| N3 | C4 | N9 | 128.0° | 134.8° |
| C4 | N9 | C2 | 109.6° | 107.4° |
| C4 | N9 | HN9 | 125.2° | 126.3° |
| N9 | C2 | HN22 | 125.2° | 125.0° |
| C2 | N9 | HN9 | 125.2° | 126.3° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| HN21 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C10 | C11 | F2 | 0.1° | 0.3° |
| F1 | C10 | C11 | C9 | 179.7° | 179.8° |
| F1 | C10 | C11 | C12 | 180.0° | 179.7° |
| F1 | C10 | C9 | C5 | 179.7° | 179.8° |
| F1 | C10 | C9 | H6 | 0.3° | 0.2° |
| F2 | C11 | C10 | C12 | 179.9° | 180.0° |
| F2 | C11 | C10 | C9 | 179.8° | 180.0° |
| F2 | C11 | C12 | C7 | 179.6° | 180.0° |
| F2 | C11 | C12 | H1 | 0.4° | 0.0° |
| C11 | C10 | C9 | C5 | 0.0° | 0.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.0° |
| C10 | C11 | C12 | H1 | 179.5° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C5 | H6 | 180.0° | 180.0° |
| C10 | C9 | C5 | C7 | 0.0° | 0.1° |
| C10 | C9 | C5 | H5 | 180.0° | 180.0° |
| C11 | C12 | C7 | H1 | 180.0° | 180.0° |
| C11 | C12 | C7 | C5 | 0.5° | 0.0° |
| C11 | C12 | C7 | C3 | 178.4° | 180.0° |
| C9 | C5 | C7 | C12 | 0.3° | 0.1° |
| C9 | C5 | C7 | H5 | 180.0° | 179.9° |
| C9 | C5 | C7 | C3 | 178.1° | 179.9° |
| C12 | C7 | C5 | C3 | 177.8° | 180.0° |
| C12 | C7 | C3 | N7 | 85.4° | 90.0° |
| C12 | C7 | C3 | H3 | 154.6° | 150.0° |
| C12 | C7 | C3 | H4 | 34.6° | 30.0° |
| C12 | C7 | C5 | H5 | 179.7° | 180.0° |
| C5 | C7 | C3 | N7 | 92.4° | 90.0° |
| C5 | C7 | C12 | H1 | 179.5° | 180.0° |
| C5 | C7 | C3 | H3 | 27.6° | 30.0° |
| C5 | C7 | C3 | H4 | 147.6° | 150.0° |
| C7 | C5 | C9 | H6 | 180.0° | 180.0° |
| C7 | C3 | N7 | H3 | 120.0° | 120.0° |
| C7 | C3 | N7 | H4 | 120.0° | 120.0° |
| C7 | C3 | N7 | C8 | 78.3° | 85.0° |
| C7 | C3 | N7 | C2 | 89.5° | 95.0° |
| C3 | C7 | C12 | H1 | 1.7° | 0.0° |
| C7 | C3 | H3 | H4 | 120.0° | 120.0° |
| C3 | C7 | C5 | H5 | 1.9° | 0.0° |
| O6 | C1 | N4 | C8 | 179.3° | 179.8° |
| O6 | C1 | N4 | C6 | 178.8° | 179.8° |
| O6 | C1 | C8 | N7 | 6.1° | 0.2° |
| O6 | C1 | C8 | C4 | 179.1° | 180.0° |
| C1 | N4 | C6 | N1 | 178.2° | 179.7° |
| C1 | N4 | C6 | N3 | 0.8° | 0.1° |
| N4 | C1 | C8 | N7 | 174.7° | 179.9° |
| N4 | C1 | C8 | C4 | 0.1° | 0.2° |
| N4 | C1 | O6 | H9 | 0.0° | 90.3° |
| C6 | N4 | C1 | C8 | 0.5° | 0.0° |
| N4 | C6 | N1 | N3 | 177.6° | 179.7° |
| N4 | C6 | N3 | C4 | 0.7° | 0.3° |
| N4 | C6 | N1 | HN21 | 0.0° | 179.7° |
| N4 | C6 | N1 | H2 | 120.0° | 0.3° |
| C1 | C8 | N7 | C3 | 10.0° | 0.1° |
| C1 | C8 | N7 | C4 | 175.2° | 179.9° |
| C1 | C8 | N7 | C2 | 179.7° | 179.9° |
| C1 | C8 | C4 | N3 | 0.0° | 0.5° |
| C1 | C8 | C4 | N9 | 179.8° | 180.0° |
| C8 | C1 | O6 | H9 | 179.2° | 90.0° |
| N1 | C6 | N3 | C4 | 178.0° | 180.0° |
| C6 | N1 | HN21 | H2 | 120.0° | 180.0° |
| C3 | N7 | C8 | C2 | 169.7° | 180.0° |
| C3 | N7 | C8 | C4 | 165.2° | 179.8° |
| C3 | N7 | C2 | N9 | 166.1° | 179.8° |
| C3 | N7 | C2 | HN22 | 13.9° | 0.1° |
| N7 | C3 | H3 | H4 | 119.9° | 120.0° |
| C6 | N3 | C4 | C8 | 0.2° | 0.5° |
| C6 | N3 | C4 | N9 | 179.9° | 179.9° |
| N3 | C6 | N1 | HN21 | 177.6° | 0.1° |
| N3 | C6 | N1 | H2 | 57.6° | 180.0° |
| N7 | C8 | C4 | N3 | 176.2° | 179.7° |
| N7 | C8 | C4 | N9 | 3.7° | 0.1° |
| C8 | N7 | C2 | N9 | 3.5° | 0.2° |
| C8 | N7 | C2 | HN22 | 176.5° | 179.9° |
| C8 | N7 | C3 | H3 | 161.7° | 34.9° |
| C8 | N7 | C3 | H4 | 41.7° | 155.0° |
| C4 | C8 | N7 | C2 | 4.5° | 0.2° |
| C8 | C4 | N3 | N9 | 179.8° | 179.3° |
| C8 | C4 | N9 | C2 | 1.6° | 0.0° |
| C8 | C4 | N9 | HN9 | 178.3° | 180.0° |
| N7 | C2 | N9 | C4 | 1.2° | 0.1° |
| N7 | C2 | N9 | HN22 | 180.0° | 179.9° |
| C2 | N7 | C3 | H3 | 30.5° | 145.1° |
| C2 | N7 | C3 | H4 | 150.5° | 25.0° |
| N7 | C2 | N9 | HN9 | 178.8° | 179.8° |
| N3 | C4 | N9 | C2 | 178.2° | 179.4° |
| N3 | C4 | N9 | HN9 | 1.8° | 0.6° |
| C4 | N9 | C2 | HN9 | 180.0° | 180.0° |
| C4 | N9 | C2 | HN22 | 178.8° | 180.0° |
| HN22 | C2 | N9 | HN9 | 1.2° | 0.0° |
| H5 | C5 | C9 | H6 | 0.0° | 0.1° |
