PVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | C5 | sing | 1.41Å | 1.44Å | |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C6 | C5 | sing | 1.51Å | 1.48Å | |
| C6 | N3 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| N3 | C3 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | N2 | sing | 1.37Å | 1.38Å | |
| C2 | N2 | sing | 1.35Å | 1.39Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| N2 | C7 | sing | 1.47Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| N4 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | O3 | doub | 1.21Å | 1.25Å | |
| C9 | O4 | sing | 1.34Å | 1.26Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 1.01Å | 1.00Å | |
| N4 | H8 | sing | 1.01Å | 1.00Å | |
| N4 | H9 | sing | 1.01Å | 1.00Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C5 | 126.2° | 120.3° |
| O1 | C1 | N1 | 119.1° | 120.3° |
| C5 | C1 | N1 | 114.7° | 119.3° |
| C1 | C5 | C6 | 125.9° | 131.9° |
| C1 | C5 | C4 | 121.0° | 119.2° |
| C1 | N1 | C2 | 124.6° | 120.2° |
| C1 | N1 | H6 | 117.7° | 119.9° |
| C5 | C6 | N3 | 102.6° | 105.6° |
| C6 | C5 | C4 | 113.0° | 108.9° |
| C5 | C6 | H2 | 111.2° | 110.3° |
| C5 | C6 | H13 | 111.2° | 110.2° |
| C6 | N3 | C3 | 110.7° | 103.4° |
| N3 | C6 | H2 | 111.1° | 110.3° |
| C6 | N3 | H7 | 109.2° | 111.0° |
| N3 | C6 | H13 | 111.1° | 110.2° |
| C5 | C4 | C3 | 110.7° | 108.8° |
| C5 | C4 | N2 | 123.3° | 119.6° |
| N1 | C2 | N2 | 118.6° | 121.0° |
| N1 | C2 | O2 | 121.0° | 119.5° |
| C2 | N1 | H6 | 117.7° | 119.9° |
| N3 | C3 | C4 | 102.9° | 105.5° |
| N3 | C3 | H1 | 111.1° | 110.2° |
| C3 | N3 | H7 | 109.2° | 110.9° |
| N3 | C3 | H12 | 111.1° | 110.3° |
| C3 | C4 | N2 | 125.9° | 131.7° |
| C4 | C3 | H1 | 111.1° | 110.2° |
| C4 | C3 | H12 | 111.1° | 110.3° |
| C4 | N2 | C2 | 117.7° | 120.6° |
| C4 | N2 | C7 | 125.2° | 119.7° |
| N2 | C2 | O2 | 120.4° | 119.5° |
| C2 | N2 | C7 | 117.0° | 119.6° |
| N2 | C7 | C8 | 110.6° | 109.5° |
| N2 | C7 | H3 | 109.2° | 109.5° |
| N2 | C7 | H4 | 109.2° | 109.4° |
| C7 | C8 | N4 | 112.1° | 109.5° |
| C7 | C8 | C9 | 111.4° | 109.5° |
| C8 | C7 | H3 | 109.2° | 109.5° |
| C8 | C7 | H4 | 109.2° | 109.5° |
| C7 | C8 | H5 | 107.5° | 109.5° |
| N4 | C8 | C9 | 109.5° | 109.4° |
| N4 | C8 | H5 | 108.3° | 109.4° |
| C8 | N4 | H8 | 109.5° | 111.0° |
| C8 | N4 | H9 | 109.5° | 111.0° |
| C8 | C9 | O3 | 116.5° | 120.0° |
| C8 | C9 | O4 | 118.3° | 120.0° |
| C9 | C8 | H5 | 107.8° | 109.5° |
| O3 | C9 | O4 | 125.2° | 120.0° |
| C9 | O4 | H11 | 109.5° | 117.0° |
| H1 | C3 | H12 | 109.5° | 110.2° |
| H2 | C6 | H13 | 109.5° | 110.3° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H8 | N4 | H9 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C5 | N1 | 179.7° | 179.8° |
| O1 | C1 | C5 | C6 | 2.2° | 0.2° |
| O1 | C1 | C5 | C4 | 179.3° | 179.7° |
| O1 | C1 | N1 | C2 | 177.7° | 179.8° |
| O1 | C1 | N1 | H6 | 2.3° | 0.2° |
| C1 | C5 | C6 | C4 | 177.4° | 180.0° |
| C1 | C5 | C6 | N3 | 176.1° | 162.8° |
| C5 | C1 | N1 | C2 | 2.5° | 0.0° |
| C1 | C5 | C4 | C3 | 176.4° | 179.9° |
| C1 | C5 | C4 | N2 | 1.1° | 0.0° |
| C1 | C5 | C6 | H2 | 65.0° | 43.8° |
| C5 | C1 | N1 | H6 | 177.5° | 180.0° |
| C1 | C5 | C6 | H13 | 57.2° | 78.2° |
| N1 | C1 | C5 | C6 | 177.6° | 180.0° |
| N1 | C1 | C5 | C4 | 0.4° | 0.1° |
| C1 | N1 | C2 | H6 | 180.0° | 180.0° |
| C1 | N1 | C2 | N2 | 4.7° | 0.0° |
| C1 | N1 | C2 | O2 | 176.4° | 180.0° |
| C5 | C6 | N3 | H2 | 118.9° | 119.1° |
| C5 | C6 | N3 | H13 | 118.9° | 119.0° |
| C5 | C6 | N3 | C3 | 0.9° | 26.9° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C6 | C5 | C4 | N2 | 178.6° | 180.0° |
| C5 | C6 | H2 | H13 | 123.2° | 122.0° |
| C5 | C6 | N3 | H7 | 121.1° | 92.1° |
| N3 | C6 | C5 | C4 | 1.2° | 17.2° |
| C6 | N3 | C3 | H7 | 120.2° | 119.0° |
| C6 | N3 | C3 | C4 | 0.3° | 26.9° |
| C6 | N3 | C3 | H1 | 118.7° | 92.1° |
| N3 | C6 | H2 | H13 | 123.1° | 121.9° |
| C6 | N3 | C3 | H12 | 119.3° | 146.0° |
| C5 | C4 | C3 | N3 | 0.5° | 17.2° |
| C5 | C4 | C3 | N2 | 177.4° | 180.0° |
| C5 | C4 | N2 | C2 | 1.0° | 0.0° |
| C5 | C4 | N2 | C7 | 179.2° | 180.0° |
| C5 | C4 | C3 | H1 | 119.4° | 101.7° |
| C4 | C5 | C6 | H2 | 117.6° | 136.3° |
| C5 | C4 | C3 | H12 | 118.5° | 136.4° |
| C4 | C5 | C6 | H13 | 120.1° | 101.7° |
| N1 | C2 | N2 | C4 | 3.7° | 0.1° |
| N1 | C2 | N2 | O2 | 178.9° | 180.0° |
| N1 | C2 | N2 | C7 | 178.0° | 179.9° |
| N3 | C3 | C4 | H1 | 118.9° | 119.0° |
| N3 | C3 | C4 | H12 | 118.9° | 119.1° |
| N3 | C3 | C4 | N2 | 177.9° | 162.8° |
| N3 | C3 | H1 | H12 | 123.0° | 122.0° |
| C3 | N3 | C6 | H2 | 118.0° | 145.9° |
| C3 | N3 | C6 | H13 | 119.8° | 92.1° |
| C3 | C4 | N2 | C2 | 178.1° | 180.0° |
| C3 | C4 | N2 | C7 | 3.8° | 0.0° |
| C4 | C3 | H1 | H12 | 123.1° | 122.0° |
| C4 | C3 | N3 | H7 | 120.5° | 92.1° |
| C4 | N2 | C2 | C7 | 178.3° | 180.0° |
| C4 | N2 | C2 | O2 | 177.3° | 180.0° |
| C4 | N2 | C7 | C8 | 109.5° | 90.0° |
| N2 | C4 | C3 | H1 | 63.2° | 78.2° |
| C4 | N2 | C7 | H3 | 130.3° | 150.0° |
| C4 | N2 | C7 | H4 | 10.6° | 30.0° |
| N2 | C4 | C3 | H12 | 58.9° | 43.7° |
| C2 | N2 | C7 | C8 | 72.3° | 90.0° |
| C2 | N2 | C7 | H3 | 47.8° | 30.0° |
| C2 | N2 | C7 | H4 | 167.5° | 150.0° |
| N2 | C2 | N1 | H6 | 175.3° | 180.0° |
| O2 | C2 | N2 | C7 | 1.0° | 0.0° |
| O2 | C2 | N1 | H6 | 3.6° | 0.0° |
| N2 | C7 | C8 | H3 | 120.2° | 120.1° |
| N2 | C7 | C8 | H4 | 120.1° | 120.0° |
| N2 | C7 | C8 | N4 | 72.8° | 55.0° |
| N2 | C7 | C8 | C9 | 164.1° | 175.0° |
| N2 | C7 | H3 | H4 | 119.5° | 119.9° |
| N2 | C7 | C8 | H5 | 46.1° | 64.9° |
| C7 | C8 | N4 | C9 | 124.2° | 120.0° |
| C7 | C8 | N4 | H5 | 118.5° | 120.0° |
| C7 | C8 | C9 | H5 | 117.8° | 120.1° |
| C7 | C8 | C9 | O3 | 57.6° | 100.0° |
| C7 | C8 | C9 | O4 | 123.3° | 80.0° |
| C8 | C7 | H3 | H4 | 119.5° | 120.0° |
| C7 | C8 | N4 | H8 | 180.0° | 60.0° |
| C7 | C8 | N4 | H9 | 60.0° | 63.9° |
| N4 | C8 | C9 | H5 | 117.7° | 119.9° |
| N4 | C8 | C9 | O3 | 177.9° | 20.0° |
| N4 | C8 | C9 | O4 | 1.2° | 160.0° |
| N4 | C8 | C7 | H3 | 167.0° | 65.0° |
| N4 | C8 | C7 | H4 | 47.3° | 175.0° |
| C8 | N4 | H8 | H9 | 120.0° | 124.0° |
| C8 | C9 | O3 | O4 | 179.0° | 180.0° |
| C9 | C8 | C7 | H3 | 43.9° | 55.0° |
| C9 | C8 | C7 | H4 | 75.8° | 65.0° |
| C9 | C8 | N4 | H8 | 55.8° | 60.0° |
| C9 | C8 | N4 | H9 | 64.2° | 176.0° |
| C8 | C9 | O4 | H11 | 179.0° | 180.0° |
| O3 | C9 | C8 | H5 | 60.2° | 140.0° |
| O3 | C9 | O4 | H11 | 0.0° | 0.1° |
| O4 | C9 | C8 | H5 | 118.9° | 40.1° |
| H1 | C3 | N3 | H7 | 1.6° | 148.9° |
| H2 | C6 | N3 | H7 | 2.2° | 26.9° |
| H3 | C7 | C8 | H5 | 74.0° | 175.0° |
| H4 | C7 | C8 | H5 | 166.3° | 55.0° |
| H5 | C8 | N4 | H8 | 61.5° | 180.0° |
| H5 | C8 | N4 | H9 | 178.5° | 56.1° |
| H7 | N3 | C3 | H12 | 120.5° | 27.0° |
| H7 | N3 | C6 | H13 | 120.0° | 148.9° |
