PCX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.44Å | |
| N1 | C8 | sing | 1.34Å | 1.36Å | |
| N1 | C7 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | C3 | sing | 1.52Å | 1.52Å | |
| C1 | H1 | sing | 1.10Å | 1.11Å | |
| C2 | C4 | sing | 1.54Å | 1.56Å | |
| C2 | H2C1 | sing | 1.10Å | 1.12Å | |
| C2 | H2C2 | sing | 1.10Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | H4C1 | sing | 1.10Å | 1.11Å | |
| C4 | H4C2 | sing | 1.10Å | 1.12Å | |
| C5 | N2 | sing | 1.44Å | 1.48Å | |
| C5 | H5C1 | sing | 1.09Å | 1.11Å | |
| C5 | H5C2 | sing | 1.09Å | 1.12Å | |
| N2 | C6 | sing | 1.38Å | 1.36Å | |
| N2 | H2 | sing | 1.02Å | 1.02Å | |
| C6 | N3 | sing | 1.37Å | 1.34Å | |
| C6 | N4 | doub | 1.31Å | 1.30Å | |
| N3 | H3N1 | sing | 1.01Å | 1.02Å | |
| N3 | H3N2 | sing | 1.01Å | 1.02Å | |
| C3 | O1 | doub | 1.22Å | 1.24Å | |
| C3 | O2 | sing | 1.36Å | 1.33Å | |
| O2 | HA | sing | 0.98Å | 0.95Å | |
| C8 | C9 | sing | 1.54Å | 1.49Å | |
| C8 | O4 | doub | 1.21Å | 1.20Å | |
| C9 | C7 | sing | 1.54Å | 1.49Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| HN1 | N4 | sing | 1.03Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C8 | 139.2° | 132.0° |
| C1 | N1 | C7 | 126.7° | 129.9° |
| N1 | C1 | C2 | 117.5° | 111.6° |
| N1 | C1 | C3 | 102.1° | 108.1° |
| N1 | C1 | H1 | 109.5° | 107.5° |
| C8 | N1 | C7 | 94.1° | 98.1° |
| N1 | C8 | C9 | 91.0° | 89.9° |
| N1 | C8 | O4 | 131.9° | 133.9° |
| N1 | C7 | C9 | 88.4° | 86.4° |
| N1 | C7 | H7C1 | 120.7° | 113.7° |
| N1 | C7 | H7C2 | 120.7° | 113.7° |
| C2 | C1 | C3 | 108.5° | 112.0° |
| C2 | C1 | H1 | 109.5° | 109.6° |
| C1 | C2 | C4 | 112.7° | 114.6° |
| C1 | C2 | H2C1 | 111.0° | 108.9° |
| C1 | C2 | H2C2 | 111.0° | 108.8° |
| C3 | C1 | H1 | 109.5° | 107.9° |
| C1 | C3 | O1 | 122.7° | 125.5° |
| C1 | C3 | O2 | 115.2° | 111.9° |
| C4 | C2 | H2C1 | 111.0° | 109.1° |
| C4 | C2 | H2C2 | 111.1° | 108.9° |
| C2 | C4 | C5 | 111.6° | 112.4° |
| C2 | C4 | H4C1 | 111.4° | 109.5° |
| C2 | C4 | H4C2 | 111.4° | 110.1° |
| H2C1 | C2 | H2C2 | 99.3° | 106.2° |
| C5 | C4 | H4C1 | 111.4° | 108.0° |
| C5 | C4 | H4C2 | 111.4° | 109.5° |
| C4 | C5 | N2 | 109.2° | 111.0° |
| C4 | C5 | H5C1 | 112.3° | 109.5° |
| C4 | C5 | H5C2 | 112.3° | 110.5° |
| H4C1 | C4 | H4C2 | 99.0° | 107.1° |
| N2 | C5 | H5C1 | 112.3° | 108.6° |
| N2 | C5 | H5C2 | 112.3° | 109.6° |
| C5 | N2 | C6 | 124.4° | 127.0° |
| C5 | N2 | H2 | 117.8° | 115.7° |
| H5C1 | C5 | H5C2 | 98.1° | 107.5° |
| C6 | N2 | H2 | 117.8° | 117.3° |
| N2 | C6 | N3 | 121.3° | 117.0° |
| N2 | C6 | N4 | 117.8° | 121.2° |
| N3 | C6 | N4 | 120.9° | 121.8° |
| C6 | N3 | H3N1 | 121.3° | 122.4° |
| C6 | N3 | H3N2 | 120.9° | 121.0° |
| C6 | N4 | HN1 | 110.3° | 108.5° |
| H3N1 | N3 | H3N2 | 117.9° | 116.7° |
| O1 | C3 | O2 | 122.2° | 122.6° |
| C3 | O2 | HA | 115.1° | 115.2° |
| C9 | C8 | O4 | 137.1° | 136.2° |
| C8 | C9 | C7 | 86.5° | 85.6° |
| C8 | C9 | H9C1 | 121.5° | 114.0° |
| C8 | C9 | H9C2 | 121.5° | 113.9° |
| C7 | C9 | H9C1 | 121.5° | 115.4° |
| C7 | C9 | H9C2 | 121.5° | 115.5° |
| C9 | C7 | H7C1 | 120.7° | 115.4° |
| C9 | C7 | H7C2 | 120.7° | 115.3° |
| H9C1 | C9 | H9C2 | 88.2° | 110.6° |
| H7C1 | C7 | H7C2 | 89.2° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C8 | C7 | 179.7° | 179.9° |
| N1 | C1 | C2 | C3 | 115.0° | 121.3° |
| N1 | C1 | C2 | H1 | 125.6° | 119.0° |
| N1 | C1 | C3 | H1 | 116.0° | 116.0° |
| N1 | C1 | C2 | C4 | 66.3° | 63.8° |
| N1 | C1 | C2 | H2C1 | 168.4° | 58.7° |
| N1 | C1 | C2 | H2C2 | 58.9° | 174.1° |
| N1 | C1 | C3 | O1 | 34.4° | 34.0° |
| N1 | C1 | C3 | O2 | 146.3° | 146.0° |
| C1 | N1 | C8 | C9 | 179.4° | 180.0° |
| C1 | N1 | C8 | O4 | 0.2° | 0.1° |
| C1 | N1 | C7 | C9 | 179.4° | 180.0° |
| C1 | N1 | C7 | H7C1 | 55.3° | 63.8° |
| C1 | N1 | C7 | H7C2 | 54.2° | 63.9° |
| C8 | N1 | C1 | C2 | 166.1° | 60.2° |
| C8 | N1 | C1 | C3 | 75.4° | 176.3° |
| C8 | N1 | C1 | H1 | 40.5° | 60.0° |
| N1 | C8 | C9 | O4 | 179.6° | 180.0° |
| C8 | N1 | C7 | C9 | 0.3° | 0.1° |
| N1 | C8 | C9 | H9C1 | 125.0° | 115.9° |
| N1 | C8 | C9 | H9C2 | 125.5° | 115.9° |
| C8 | N1 | C7 | H7C1 | 124.9° | 116.1° |
| C8 | N1 | C7 | H7C2 | 125.5° | 116.1° |
| C7 | N1 | C1 | C2 | 14.3° | 119.7° |
| C7 | N1 | C1 | C3 | 104.2° | 3.8° |
| C7 | N1 | C1 | H1 | 139.9° | 120.1° |
| C7 | N1 | C8 | O4 | 179.9° | 180.0° |
| N1 | C7 | C9 | H7C1 | 125.2° | 114.5° |
| N1 | C7 | C9 | H7C2 | 125.3° | 114.6° |
| N1 | C7 | C9 | H9C1 | 125.0° | 114.5° |
| N1 | C7 | C9 | H9C2 | 125.5° | 114.3° |
| N1 | C7 | H7C1 | H7C2 | 125.9° | 129.3° |
| C2 | C1 | C3 | H1 | 119.4° | 120.7° |
| C1 | C2 | C4 | H2C1 | 125.3° | 122.4° |
| C1 | C2 | C4 | H2C2 | 125.3° | 122.1° |
| C1 | C2 | H2C1 | H2C2 | 116.9° | 117.1° |
| C1 | C2 | C4 | C5 | 69.0° | 177.6° |
| C1 | C2 | C4 | H4C1 | 165.7° | 57.5° |
| C1 | C2 | C4 | H4C2 | 56.2° | 60.0° |
| C2 | C1 | C3 | O1 | 90.3° | 89.3° |
| C2 | C1 | C3 | O2 | 89.1° | 90.8° |
| C3 | C1 | C2 | C4 | 178.7° | 57.5° |
| C3 | C1 | C2 | H2C1 | 53.4° | 180.0° |
| C3 | C1 | C2 | H2C2 | 56.0° | 64.6° |
| C1 | C3 | O1 | O2 | 179.3° | 180.0° |
| C1 | C3 | O2 | HA | 180.0° | 179.9° |
| H1 | C1 | C2 | C4 | 59.3° | 177.2° |
| H1 | C1 | C2 | H2C1 | 66.0° | 60.3° |
| H1 | C1 | C2 | H2C2 | 175.5° | 55.1° |
| H1 | C1 | C3 | O1 | 150.3° | 150.0° |
| H1 | C1 | C3 | O2 | 30.3° | 29.9° |
| C4 | C2 | H2C1 | H2C2 | 116.9° | 117.2° |
| C2 | C4 | C5 | H4C1 | 125.2° | 121.0° |
| C2 | C4 | C5 | H4C2 | 125.3° | 122.7° |
| C2 | C4 | H4C1 | H4C2 | 117.3° | 119.3° |
| C2 | C4 | C5 | N2 | 157.0° | 179.8° |
| C2 | C4 | C5 | H5C1 | 77.7° | 59.9° |
| C2 | C4 | C5 | H5C2 | 31.8° | 58.3° |
| H2C1 | C2 | C4 | C5 | 56.3° | 60.0° |
| H2C1 | C2 | C4 | H4C1 | 69.0° | 179.9° |
| H2C1 | C2 | C4 | H4C2 | 178.5° | 62.4° |
| H2C2 | C2 | C4 | C5 | 165.7° | 55.5° |
| H2C2 | C2 | C4 | H4C1 | 40.5° | 64.6° |
| H2C2 | C2 | C4 | H4C2 | 69.0° | 177.9° |
| C5 | C4 | H4C1 | H4C2 | 117.3° | 117.9° |
| C4 | C5 | N2 | H5C1 | 125.3° | 120.4° |
| C4 | C5 | N2 | H5C2 | 125.3° | 122.4° |
| C4 | C5 | H5C1 | H5C2 | 118.2° | 120.1° |
| C4 | C5 | N2 | C6 | 89.5° | 179.6° |
| C4 | C5 | N2 | H2 | 90.5° | 0.5° |
| H4C1 | C4 | C5 | N2 | 31.8° | 58.9° |
| H4C1 | C4 | C5 | H5C1 | 157.1° | 61.1° |
| H4C1 | C4 | C5 | H5C2 | 93.4° | 179.3° |
| H4C2 | C4 | C5 | N2 | 77.7° | 57.5° |
| H4C2 | C4 | C5 | H5C1 | 47.6° | 177.4° |
| H4C2 | C4 | C5 | H5C2 | 157.0° | 64.4° |
| N2 | C5 | H5C1 | H5C2 | 118.2° | 118.6° |
| C5 | N2 | C6 | H2 | 180.0° | 179.9° |
| C5 | N2 | C6 | N3 | 0.3° | 0.1° |
| C5 | N2 | C6 | N4 | 179.6° | 179.9° |
| H5C1 | C5 | N2 | C6 | 35.8° | 60.0° |
| H5C1 | C5 | N2 | H2 | 144.2° | 119.9° |
| H5C2 | C5 | N2 | C6 | 145.2° | 57.2° |
| H5C2 | C5 | N2 | H2 | 34.8° | 122.9° |
| N2 | C6 | N3 | N4 | 179.9° | 180.0° |
| N2 | C6 | N3 | H3N1 | 180.0° | 0.1° |
| N2 | C6 | N3 | H3N2 | 0.1° | 180.0° |
| N2 | C6 | N4 | HN1 | 0.1° | 0.0° |
| H2 | N2 | C6 | N3 | 179.7° | 180.0° |
| H2 | N2 | C6 | N4 | 0.4° | 0.0° |
| C6 | N3 | H3N1 | H3N2 | 179.9° | 179.9° |
| N3 | C6 | N4 | HN1 | 180.0° | 180.0° |
| N4 | C6 | N3 | H3N1 | 0.1° | 180.0° |
| N4 | C6 | N3 | H3N2 | 180.0° | 0.0° |
| O1 | C3 | O2 | HA | 0.6° | 0.0° |
| C8 | C9 | C7 | H9C1 | 125.3° | 114.5° |
| C8 | C9 | C7 | H9C2 | 125.3° | 114.4° |
| C8 | C9 | H9C1 | H9C2 | 126.5° | 129.9° |
| C8 | C9 | C7 | H7C1 | 125.0° | 114.5° |
| C8 | C9 | C7 | H7C2 | 125.5° | 114.6° |
| O4 | C8 | C9 | C7 | 179.8° | 180.0° |
| O4 | C8 | C9 | H9C1 | 54.6° | 64.1° |
| O4 | C8 | C9 | H9C2 | 54.9° | 64.1° |
| C7 | C9 | H9C1 | H9C2 | 126.5° | 133.4° |
| C9 | C7 | H7C1 | H7C2 | 125.8° | 133.1° |
| H9C1 | C9 | C7 | H7C1 | 109.8° | 0.0° |
| H9C1 | C9 | C7 | H7C2 | 0.3° | 130.9° |
| H9C2 | C9 | C7 | H7C1 | 0.3° | 131.1° |
| H9C2 | C9 | C7 | H7C2 | 109.2° | 0.2° |
