PH2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.29Å | 1.27Å | |
| N1 | C9 | sing | 1.36Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C2 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | N4 | sing | 1.47Å | 1.49Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| N4 | C10 | sing | 1.38Å | 1.32Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| N5 | C6 | doub | 1.32Å | 1.27Å | Aromatic |
| N5 | C10 | sing | 1.33Å | 1.43Å | Aromatic |
| C6 | N6 | sing | 1.37Å | 1.33Å | |
| C6 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N7 | C8 | sing | 1.35Å | 1.30Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | O8 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.41Å | 1.49Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.34Å | Aromatic |
| C11 | O4 | sing | 1.43Å | 1.43Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 119.8° | 121.8° |
| N1 | C2 | C3 | 119.5° | 121.5° |
| N1 | C2 | C11 | 120.1° | 119.3° |
| N1 | C9 | C8 | 117.3° | 121.4° |
| N1 | C9 | C10 | 123.2° | 120.1° |
| C3 | C2 | C11 | 120.0° | 119.3° |
| C2 | C3 | N4 | 117.8° | 109.1° |
| C2 | C3 | H31 | 109.2° | 109.5° |
| C2 | C3 | H32 | 109.2° | 109.5° |
| C2 | C11 | O4 | 113.4° | 109.5° |
| C2 | C11 | H111 | 110.8° | 109.5° |
| C2 | C11 | H112 | 110.8° | 109.4° |
| N4 | C3 | H31 | 109.2° | 109.5° |
| N4 | C3 | H32 | 109.2° | 109.6° |
| C3 | N4 | C10 | 118.3° | 117.4° |
| C3 | N4 | HN4 | 109.1° | 121.3° |
| H31 | C3 | H32 | 101.0° | 109.6° |
| C10 | N4 | HN4 | 109.0° | 121.3° |
| N4 | C10 | N5 | 121.9° | 121.7° |
| N4 | C10 | C9 | 121.3° | 118.2° |
| C6 | N5 | C10 | 121.4° | 120.9° |
| N5 | C6 | N6 | 115.5° | 119.1° |
| N5 | C6 | N7 | 122.6° | 121.8° |
| N5 | C10 | C9 | 116.9° | 120.0° |
| N6 | C6 | N7 | 121.9° | 119.1° |
| C6 | N6 | HN61 | 115.4° | 120.0° |
| C6 | N6 | HN62 | 110.0° | 120.0° |
| C6 | N7 | C8 | 122.8° | 120.5° |
| C6 | N7 | HN7 | 119.8° | 119.8° |
| HN61 | N6 | HN62 | 110.0° | 120.0° |
| C8 | N7 | HN7 | 117.4° | 119.8° |
| N7 | C8 | O8 | 128.3° | 120.9° |
| N7 | C8 | C9 | 116.7° | 118.3° |
| O8 | C8 | C9 | 115.0° | 120.8° |
| C8 | C9 | C10 | 119.5° | 118.4° |
| O4 | C11 | H111 | 110.8° | 109.5° |
| O4 | C11 | H112 | 110.8° | 109.5° |
| C11 | O4 | HO4 | 113.4° | 106.8° |
| H111 | C11 | H112 | 99.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C11 | 173.1° | 180.0° |
| N1 | C2 | C3 | N4 | 4.7° | 26.9° |
| N1 | C2 | C3 | H31 | 130.0° | 92.9° |
| N1 | C2 | C3 | H32 | 120.5° | 146.9° |
| C2 | N1 | C9 | C8 | 177.8° | 167.1° |
| C2 | N1 | C9 | C10 | 1.2° | 12.8° |
| N1 | C2 | C11 | O4 | 166.2° | 0.0° |
| N1 | C2 | C11 | H111 | 40.9° | 120.1° |
| N1 | C2 | C11 | H112 | 68.5° | 120.0° |
| C9 | N1 | C2 | C3 | 3.7° | 1.8° |
| C9 | N1 | C2 | C11 | 176.8° | 178.2° |
| N1 | C9 | C10 | N4 | 0.2° | 1.3° |
| N1 | C9 | C10 | N5 | 179.6° | 179.2° |
| N1 | C9 | C8 | N7 | 177.8° | 179.2° |
| N1 | C9 | C8 | O8 | 0.4° | 0.5° |
| N1 | C9 | C8 | C10 | 179.1° | 180.0° |
| C2 | C3 | N4 | H31 | 125.2° | 119.9° |
| C2 | C3 | N4 | H32 | 125.2° | 119.9° |
| C2 | C3 | H31 | H32 | 115.0° | 120.2° |
| C2 | C3 | N4 | C10 | 3.2° | 39.6° |
| C2 | C3 | N4 | HN4 | 128.5° | 140.3° |
| C3 | C2 | C11 | O4 | 20.7° | 180.0° |
| C3 | C2 | C11 | H111 | 146.0° | 59.9° |
| C3 | C2 | C11 | H112 | 104.6° | 60.0° |
| C11 | C2 | C3 | N4 | 177.8° | 153.1° |
| C11 | C2 | C3 | H31 | 56.9° | 87.1° |
| C11 | C2 | C3 | H32 | 52.6° | 33.1° |
| C2 | C11 | O4 | H111 | 125.3° | 120.0° |
| C2 | C11 | O4 | H112 | 125.3° | 120.0° |
| C2 | C11 | H111 | H112 | 116.6° | 119.9° |
| C2 | C11 | O4 | HO4 | 180.0° | 180.0° |
| N4 | C3 | H31 | H32 | 115.0° | 120.2° |
| C3 | N4 | C10 | HN4 | 125.3° | 179.9° |
| C3 | N4 | C10 | N5 | 178.4° | 151.5° |
| C3 | N4 | C10 | C9 | 0.9° | 28.9° |
| H31 | C3 | N4 | C10 | 128.5° | 80.2° |
| H31 | C3 | N4 | HN4 | 106.3° | 99.8° |
| H32 | C3 | N4 | C10 | 122.0° | 159.6° |
| H32 | C3 | N4 | HN4 | 3.3° | 20.4° |
| N4 | C10 | N5 | C6 | 179.0° | 179.1° |
| N4 | C10 | N5 | C9 | 179.3° | 179.5° |
| N4 | C10 | C9 | C8 | 179.3° | 178.8° |
| HN4 | N4 | C10 | N5 | 53.1° | 28.5° |
| HN4 | N4 | C10 | C9 | 126.2° | 151.0° |
| N5 | C6 | N6 | N7 | 178.1° | 179.9° |
| N5 | C6 | N6 | HN61 | 180.0° | 0.2° |
| N5 | C6 | N6 | HN62 | 54.7° | 179.7° |
| N5 | C6 | N7 | C8 | 5.8° | 0.2° |
| N5 | C6 | N7 | HN7 | 174.2° | 179.7° |
| C6 | N5 | C10 | C9 | 1.7° | 0.5° |
| C10 | N5 | C6 | N6 | 178.2° | 179.9° |
| C10 | N5 | C6 | N7 | 3.7° | 0.2° |
| N5 | C10 | C9 | C8 | 1.4° | 0.8° |
| C6 | N6 | HN61 | HN62 | 125.2° | 179.9° |
| N6 | C6 | N7 | C8 | 176.3° | 179.9° |
| N6 | C6 | N7 | HN7 | 3.7° | 0.4° |
| N7 | C6 | N6 | HN61 | 1.9° | 179.7° |
| N7 | C6 | N6 | HN62 | 123.3° | 0.4° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.5° |
| C6 | N7 | C8 | O8 | 176.9° | 179.8° |
| C6 | N7 | C8 | C9 | 5.2° | 0.5° |
| N7 | C8 | O8 | C9 | 177.9° | 179.7° |
| N7 | C8 | C9 | C10 | 3.1° | 0.8° |
| HN7 | N7 | C8 | O8 | 3.1° | 0.4° |
| HN7 | N7 | C8 | C9 | 174.8° | 180.0° |
| O8 | C8 | C9 | C10 | 178.7° | 179.6° |
| O4 | C11 | H111 | H112 | 116.6° | 120.0° |
| H111 | C11 | O4 | HO4 | 54.7° | 60.0° |
| H112 | C11 | O4 | HO4 | 54.7° | 60.0° |
