PIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | sing | 1.38Å | 1.41Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.02Å | |
| C2 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C7A | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | CM | sing | 1.46Å | 1.46Å | |
| C7A | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7A | C3A | sing | 1.41Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | C1' | sing | 1.48Å | 1.53Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C1' | C2' | sing | 1.39Å | 1.42Å | Aromatic |
| C1' | C6' | doub | 1.39Å | 1.42Å | Aromatic |
| C2' | C3' | doub | 1.38Å | 1.41Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.09Å | |
| C3' | C4' | sing | 1.38Å | 1.40Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.09Å | |
| C4' | C5' | doub | 1.38Å | 1.40Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.09Å | |
| C5' | C6' | sing | 1.38Å | 1.41Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.09Å | |
| C6' | H6' | sing | 1.08Å | 1.09Å | |
| N3 | C3A | sing | 1.36Å | 1.39Å | Aromatic |
| CM | HM1 | sing | 1.09Å | 1.09Å | |
| CM | HM2 | sing | 1.09Å | 1.09Å | |
| CM | HM3 | sing | 1.09Å | 1.09Å | |
| C3A | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.31Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.07Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | HN1 | 119.5° | 120.1° |
| C2 | N | HN2 | 107.5° | 120.0° |
| N | C2 | N1 | 122.7° | 125.1° |
| N | C2 | N3 | 124.6° | 125.1° |
| HN1 | N | HN2 | 82.7° | 119.9° |
| N1 | C2 | N3 | 112.7° | 109.9° |
| C2 | N1 | C7A | 105.9° | 107.1° |
| C2 | N1 | CM | 126.4° | 126.4° |
| C2 | N3 | C3A | 105.1° | 109.8° |
| C7A | N1 | CM | 127.7° | 126.5° |
| N1 | C7A | C7 | 132.4° | 134.1° |
| N1 | C7A | C3A | 107.3° | 106.3° |
| N1 | CM | HM1 | 109.5° | 109.6° |
| N1 | CM | HM2 | 109.5° | 109.4° |
| N1 | CM | HM3 | 109.5° | 109.5° |
| C7 | C7A | C3A | 120.3° | 119.6° |
| C7A | C7 | C6 | 117.5° | 118.2° |
| C7A | C7 | H7 | 118.9° | 120.9° |
| C7A | C3A | N3 | 109.0° | 106.9° |
| C7A | C3A | N4 | 124.7° | 120.1° |
| C6 | C7 | H7 | 123.7° | 120.9° |
| C7 | C6 | C1' | 121.3° | 120.4° |
| C7 | C6 | C5 | 116.6° | 119.2° |
| C1' | C6 | C5 | 122.1° | 120.4° |
| C6 | C1' | C2' | 121.3° | 120.1° |
| C6 | C1' | C6' | 122.0° | 120.1° |
| C6 | C5 | N4 | 125.1° | 121.2° |
| C6 | C5 | H5 | 119.0° | 119.4° |
| C2' | C1' | C6' | 116.7° | 119.8° |
| C1' | C2' | C3' | 121.8° | 119.9° |
| C1' | C2' | H2' | 119.1° | 120.1° |
| C1' | C6' | C5' | 121.7° | 119.9° |
| C1' | C6' | H6' | 119.1° | 120.1° |
| C3' | C2' | H2' | 119.1° | 120.1° |
| C2' | C3' | C4' | 120.2° | 120.2° |
| C2' | C3' | H3' | 119.9° | 119.9° |
| C4' | C3' | H3' | 119.9° | 119.9° |
| C3' | C4' | C5' | 119.3° | 120.2° |
| C3' | C4' | H4' | 120.4° | 119.9° |
| C5' | C4' | H4' | 120.4° | 119.8° |
| C4' | C5' | C6' | 120.3° | 120.1° |
| C4' | C5' | H5' | 119.8° | 119.9° |
| C6' | C5' | H5' | 119.9° | 120.0° |
| C5' | C6' | H6' | 119.2° | 120.0° |
| N3 | C3A | N4 | 126.3° | 133.0° |
| HM1 | CM | HM2 | 109.5° | 109.4° |
| HM1 | CM | HM3 | 109.4° | 109.5° |
| HM2 | CM | HM3 | 109.4° | 109.5° |
| C3A | N4 | C5 | 115.9° | 121.7° |
| N4 | C5 | H5 | 115.9° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | HN1 | HN2 | 106.0° | 179.9° |
| N | C2 | N1 | N3 | 180.0° | 180.0° |
| N | C2 | N1 | C7A | 180.0° | 179.8° |
| N | C2 | N1 | CM | 0.0° | 0.0° |
| N | C2 | N3 | C3A | 179.9° | 180.0° |
| HN1 | N | C2 | N1 | 36.8° | 179.9° |
| HN1 | N | C2 | N3 | 143.2° | 0.0° |
| HN2 | N | C2 | N1 | 54.8° | 0.1° |
| HN2 | N | C2 | N3 | 125.3° | 179.9° |
| C2 | N1 | C7A | CM | 180.0° | 179.8° |
| C2 | N1 | C7A | C7 | 179.9° | 179.6° |
| C2 | N1 | C7A | C3A | 0.0° | 0.3° |
| N1 | C2 | N3 | C3A | 0.0° | 0.0° |
| C2 | N1 | CM | HM1 | 175.6° | 90.0° |
| C2 | N1 | CM | HM2 | 55.5° | 150.0° |
| C2 | N1 | CM | HM3 | 64.5° | 30.0° |
| N3 | C2 | N1 | C7A | 0.0° | 0.2° |
| N3 | C2 | N1 | CM | 180.0° | 180.0° |
| C2 | N3 | C3A | C7A | 0.1° | 0.2° |
| C2 | N3 | C3A | N4 | 179.9° | 180.0° |
| N1 | C7A | C7 | C3A | 179.9° | 179.2° |
| N1 | C7A | C7 | C6 | 180.0° | 179.7° |
| N1 | C7A | C7 | H7 | 0.1° | 0.6° |
| N1 | C7A | C3A | N3 | 0.1° | 0.3° |
| C7A | N1 | CM | HM1 | 4.4° | 90.2° |
| C7A | N1 | CM | HM2 | 124.4° | 29.8° |
| C7A | N1 | CM | HM3 | 115.6° | 149.7° |
| N1 | C7A | C3A | N4 | 179.9° | 179.9° |
| CM | N1 | C7A | C7 | 0.1° | 0.6° |
| CM | N1 | C7A | C3A | 180.0° | 179.9° |
| N1 | CM | HM1 | HM2 | 120.1° | 120.0° |
| N1 | CM | HM1 | HM3 | 120.0° | 120.1° |
| N1 | CM | HM2 | HM3 | 120.1° | 120.0° |
| C7A | C7 | C6 | H7 | 179.9° | 179.7° |
| C7A | C7 | C6 | C1' | 180.0° | 179.8° |
| C7A | C7 | C6 | C5 | 0.0° | 0.3° |
| C7 | C7A | C3A | N3 | 180.0° | 179.7° |
| C7 | C7A | C3A | N4 | 0.1° | 0.5° |
| C3A | C7A | C7 | C6 | 0.1° | 0.5° |
| C3A | C7A | C7 | H7 | 180.0° | 179.8° |
| C7A | C3A | N3 | N4 | 179.9° | 179.8° |
| C7A | C3A | N4 | C5 | 0.1° | 0.2° |
| C7 | C6 | C1' | C5 | 180.0° | 179.9° |
| C7 | C6 | C1' | C2' | 26.2° | 140.1° |
| C7 | C6 | C1' | C6' | 153.7° | 39.7° |
| C7 | C6 | C5 | N4 | 0.0° | 0.1° |
| C7 | C6 | C5 | H5 | 179.9° | 179.9° |
| H7 | C7 | C6 | C1' | 0.0° | 0.1° |
| H7 | C7 | C6 | C5 | 179.9° | 180.0° |
| C6 | C1' | C2' | C6' | 180.0° | 179.8° |
| C6 | C1' | C2' | C3' | 180.0° | 179.9° |
| C6 | C1' | C2' | H2' | 0.0° | 0.0° |
| C6 | C1' | C6' | C5' | 180.0° | 179.7° |
| C6 | C1' | C6' | H6' | 0.1° | 0.2° |
| C1' | C6 | C5 | N4 | 180.0° | 180.0° |
| C1' | C6 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | C1' | C2' | 153.8° | 40.0° |
| C5 | C6 | C1' | C6' | 26.2° | 140.2° |
| C6 | C5 | N4 | C3A | 0.0° | 0.0° |
| C6 | C5 | N4 | H5 | 180.0° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.0° | 0.0° |
| C1' | C2' | C3' | H3' | 180.0° | 180.0° |
| C2' | C1' | C6' | C5' | 0.0° | 0.5° |
| C2' | C1' | C6' | H6' | 180.0° | 179.9° |
| C6' | C1' | C2' | C3' | 0.0° | 0.2° |
| C6' | C1' | C2' | H2' | 180.0° | 179.8° |
| C1' | C6' | C5' | C4' | 0.1° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.4° |
| C1' | C6' | C5' | H5' | 179.9° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.0° | 0.0° |
| C2' | C3' | C4' | H4' | 179.9° | 179.9° |
| H2' | C2' | C3' | C4' | 180.0° | 179.9° |
| H2' | C2' | C3' | H3' | 0.0° | 0.1° |
| C3' | C4' | C5' | H4' | 179.9° | 179.9° |
| C3' | C4' | C5' | C6' | 0.1° | 0.2° |
| C3' | C4' | C5' | H5' | 179.9° | 180.0° |
| H3' | C3' | C4' | C5' | 179.9° | 180.0° |
| H3' | C3' | C4' | H4' | 0.1° | 0.1° |
| C4' | C5' | C6' | H5' | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 179.9° | 179.9° |
| H4' | C4' | C5' | C6' | 179.8° | 179.7° |
| H4' | C4' | C5' | H5' | 0.2° | 0.1° |
| H5' | C5' | C6' | H6' | 0.1° | 0.3° |
| N3 | C3A | N4 | C5 | 179.9° | 180.0° |
| HM1 | CM | HM2 | HM3 | 119.9° | 120.0° |
| C3A | N4 | C5 | H5 | 180.0° | 180.0° |
