2PH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.29Å | 1.31Å | |
| N1 | C9 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C2 | C11 | sing | 1.51Å | 1.46Å | |
| C3 | N4 | sing | 1.47Å | 1.44Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| N4 | C10 | sing | 1.38Å | 1.42Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| N5 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N6 | sing | 1.37Å | 1.37Å | |
| C6 | N7 | sing | 1.36Å | 1.41Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N7 | C8 | sing | 1.35Å | 1.39Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | O8 | doub | 1.22Å | 1.24Å | |
| C8 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.45Å | Aromatic |
| C11 | O4 | sing | 1.43Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| O4 | P1 | sing | 1.61Å | 1.58Å | |
| P1 | O1P | doub | 1.48Å | 1.51Å | |
| P1 | O2P | sing | 1.61Å | 1.49Å | |
| P1 | O3P | sing | 1.61Å | 1.56Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | P2 | sing | 1.61Å | 1.53Å | |
| P2 | O4P | doub | 1.48Å | 1.47Å | |
| P2 | O5P | sing | 1.61Å | 1.54Å | |
| P2 | O6P | sing | 1.61Å | 1.48Å | |
| O5P | HOP5 | sing | 0.97Å | 0.95Å | |
| O6P | HOP6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 121.9° | 121.8° |
| N1 | C2 | C3 | 125.0° | 121.5° |
| N1 | C2 | C11 | 118.7° | 119.3° |
| N1 | C9 | C8 | 118.6° | 121.5° |
| N1 | C9 | C10 | 120.5° | 120.1° |
| C3 | C2 | C11 | 116.2° | 119.3° |
| C2 | C3 | N4 | 111.3° | 109.2° |
| C2 | C3 | H31 | 111.5° | 109.5° |
| C2 | C3 | H32 | 111.5° | 109.5° |
| C2 | C11 | O4 | 107.0° | 109.5° |
| C2 | C11 | H111 | 113.1° | 109.4° |
| C2 | C11 | H112 | 113.1° | 109.5° |
| N4 | C3 | H31 | 111.5° | 109.5° |
| N4 | C3 | H32 | 111.5° | 109.6° |
| C3 | N4 | C10 | 125.7° | 117.3° |
| C3 | N4 | HN4 | 106.5° | 121.3° |
| H31 | C3 | H32 | 98.9° | 109.5° |
| C10 | N4 | HN4 | 106.5° | 121.3° |
| N4 | C10 | N5 | 124.6° | 121.7° |
| N4 | C10 | C9 | 115.1° | 118.2° |
| C6 | N5 | C10 | 118.7° | 120.9° |
| N5 | C6 | N6 | 120.5° | 119.1° |
| N5 | C6 | N7 | 122.2° | 121.8° |
| N5 | C10 | C9 | 120.2° | 120.1° |
| N6 | C6 | N7 | 117.2° | 119.1° |
| C6 | N6 | HN61 | 120.5° | 120.0° |
| C6 | N6 | HN62 | 108.3° | 120.0° |
| C6 | N7 | C8 | 121.6° | 120.5° |
| C6 | N7 | HN7 | 120.0° | 119.8° |
| HN61 | N6 | HN62 | 108.2° | 120.0° |
| C8 | N7 | HN7 | 118.4° | 119.8° |
| N7 | C8 | O8 | 121.4° | 120.8° |
| N7 | C8 | C9 | 116.3° | 118.3° |
| O8 | C8 | C9 | 122.2° | 120.9° |
| C8 | C9 | C10 | 120.8° | 118.5° |
| O4 | C11 | H111 | 113.1° | 109.5° |
| O4 | C11 | H112 | 113.1° | 109.5° |
| C11 | O4 | P1 | 122.9° | 106.8° |
| H111 | C11 | H112 | 97.3° | 109.4° |
| O4 | P1 | O1P | 106.4° | 109.5° |
| O4 | P1 | O2P | 106.1° | 109.5° |
| O4 | P1 | O3P | 101.8° | 109.5° |
| O1P | P1 | O2P | 122.1° | 109.4° |
| O1P | P1 | O3P | 108.6° | 109.5° |
| O2P | P1 | O3P | 109.9° | 109.4° |
| P1 | O2P | HOP2 | 106.2° | 106.8° |
| P1 | O3P | P2 | 158.7° | 106.8° |
| O3P | P2 | O4P | 112.2° | 109.5° |
| O3P | P2 | O5P | 108.3° | 109.5° |
| O3P | P2 | O6P | 113.3° | 109.5° |
| O4P | P2 | O5P | 103.7° | 109.5° |
| O4P | P2 | O6P | 111.6° | 109.4° |
| O5P | P2 | O6P | 107.0° | 109.5° |
| P2 | O5P | HOP5 | 108.3° | 106.8° |
| P2 | O6P | HOP6 | 113.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C11 | 179.0° | 180.0° |
| N1 | C2 | C3 | N4 | 4.7° | 26.9° |
| N1 | C2 | C3 | H31 | 120.6° | 93.0° |
| N1 | C2 | C3 | H32 | 130.0° | 146.9° |
| C2 | N1 | C9 | C8 | 172.7° | 167.1° |
| C2 | N1 | C9 | C10 | 4.0° | 13.0° |
| N1 | C2 | C11 | O4 | 171.7° | 0.0° |
| N1 | C2 | C11 | H111 | 46.4° | 120.0° |
| N1 | C2 | C11 | H112 | 63.0° | 120.0° |
| C9 | N1 | C2 | C3 | 1.8° | 1.6° |
| C9 | N1 | C2 | C11 | 177.2° | 178.4° |
| N1 | C9 | C10 | N4 | 5.9° | 1.2° |
| N1 | C9 | C10 | N5 | 178.2° | 179.3° |
| N1 | C9 | C8 | N7 | 177.8° | 179.3° |
| N1 | C9 | C8 | O8 | 5.9° | 0.4° |
| N1 | C9 | C8 | C10 | 176.7° | 180.0° |
| C2 | C3 | N4 | H31 | 125.2° | 119.9° |
| C2 | C3 | N4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 117.4° | 120.1° |
| C2 | C3 | N4 | C10 | 2.2° | 39.7° |
| C2 | C3 | N4 | HN4 | 123.0° | 140.3° |
| C3 | C2 | C11 | O4 | 9.2° | 180.0° |
| C3 | C2 | C11 | H111 | 134.5° | 60.0° |
| C3 | C2 | C11 | H112 | 116.1° | 60.0° |
| C11 | C2 | C3 | N4 | 174.3° | 153.1° |
| C11 | C2 | C3 | H31 | 60.4° | 87.0° |
| C11 | C2 | C3 | H32 | 49.1° | 33.1° |
| C2 | C11 | O4 | H111 | 125.3° | 120.0° |
| C2 | C11 | O4 | H112 | 125.3° | 120.0° |
| C2 | C11 | H111 | H112 | 119.0° | 119.9° |
| C2 | C11 | O4 | P1 | 163.8° | 180.0° |
| N4 | C3 | H31 | H32 | 117.4° | 120.2° |
| C3 | N4 | C10 | HN4 | 125.2° | 180.0° |
| C3 | N4 | C10 | N5 | 178.3° | 151.5° |
| C3 | N4 | C10 | C9 | 2.7° | 29.0° |
| H31 | C3 | N4 | C10 | 123.0° | 80.2° |
| H31 | C3 | N4 | HN4 | 111.8° | 99.8° |
| H32 | C3 | N4 | C10 | 127.5° | 159.6° |
| H32 | C3 | N4 | HN4 | 2.3° | 20.4° |
| N4 | C10 | N5 | C6 | 172.1° | 179.0° |
| N4 | C10 | N5 | C9 | 175.4° | 179.5° |
| N4 | C10 | C9 | C8 | 170.7° | 178.7° |
| HN4 | N4 | C10 | N5 | 56.4° | 28.5° |
| HN4 | N4 | C10 | C9 | 127.9° | 151.0° |
| N5 | C6 | N6 | N7 | 178.5° | 179.8° |
| N5 | C6 | N6 | HN61 | 179.9° | 0.0° |
| N5 | C6 | N6 | HN62 | 54.8° | 179.7° |
| N5 | C6 | N7 | C8 | 2.9° | 0.2° |
| N5 | C6 | N7 | HN7 | 177.0° | 179.8° |
| C6 | N5 | C10 | C9 | 3.3° | 0.5° |
| C10 | N5 | C6 | N6 | 179.3° | 180.0° |
| C10 | N5 | C6 | N7 | 2.3° | 0.2° |
| N5 | C10 | C9 | C8 | 5.1° | 0.8° |
| C6 | N6 | HN61 | HN62 | 125.2° | 179.8° |
| N6 | C6 | N7 | C8 | 178.6° | 180.0° |
| N6 | C6 | N7 | HN7 | 1.4° | 0.4° |
| N7 | C6 | N6 | HN61 | 1.4° | 179.8° |
| N7 | C6 | N6 | HN62 | 123.7° | 0.5° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.6° |
| C6 | N7 | C8 | O8 | 171.9° | 179.9° |
| C6 | N7 | C8 | C9 | 4.4° | 0.5° |
| N7 | C8 | O8 | C9 | 176.1° | 179.7° |
| N7 | C8 | C9 | C10 | 5.5° | 0.8° |
| HN7 | N7 | C8 | O8 | 8.1° | 0.3° |
| HN7 | N7 | C8 | C9 | 175.5° | 179.9° |
| O8 | C8 | C9 | C10 | 170.8° | 179.6° |
| O4 | C11 | H111 | H112 | 119.1° | 120.0° |
| C11 | O4 | P1 | O1P | 172.1° | 60.0° |
| C11 | O4 | P1 | O2P | 40.8° | 60.0° |
| C11 | O4 | P1 | O3P | 74.3° | 179.9° |
| H111 | C11 | O4 | P1 | 70.9° | 60.0° |
| H112 | C11 | O4 | P1 | 38.6° | 60.0° |
| O4 | P1 | O1P | O2P | 121.7° | 120.0° |
| O4 | P1 | O1P | O3P | 108.9° | 120.1° |
| O4 | P1 | O2P | O3P | 109.4° | 120.0° |
| O4 | P1 | O2P | HOP2 | 180.0° | 60.0° |
| O4 | P1 | O3P | P2 | 4.6° | 180.0° |
| O1P | P1 | O2P | O3P | 128.8° | 120.0° |
| O1P | P1 | O2P | HOP2 | 58.2° | 180.0° |
| O1P | P1 | O3P | P2 | 116.6° | 59.9° |
| O2P | P1 | O3P | P2 | 107.6° | 60.0° |
| O3P | P1 | O2P | HOP2 | 70.6° | 60.0° |
| P1 | O3P | P2 | O4P | 175.8° | 60.0° |
| P1 | O3P | P2 | O5P | 70.3° | 180.0° |
| P1 | O3P | P2 | O6P | 48.3° | 60.0° |
| O3P | P2 | O4P | O5P | 116.7° | 120.0° |
| O3P | P2 | O4P | O6P | 128.5° | 120.0° |
| O3P | P2 | O5P | O6P | 122.5° | 120.0° |
| O3P | P2 | O5P | HOP5 | 180.0° | 180.0° |
| O3P | P2 | O6P | HOP6 | 180.0° | 60.0° |
| O4P | P2 | O5P | O6P | 118.1° | 120.0° |
| O4P | P2 | O5P | HOP5 | 60.6° | 60.0° |
| O4P | P2 | O6P | HOP6 | 52.1° | 180.0° |
| O5P | P2 | O6P | HOP6 | 60.7° | 60.0° |
| O6P | P2 | O5P | HOP5 | 57.4° | 60.0° |
