PHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.38Å | Aromatic |
| N1 | C1A | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.37Å | 1.35Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | doub | 1.41Å | 1.34Å | Aromatic |
| C4A | C1A | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C6A | doub | 1.41Å | 1.29Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C6A | C7 | sing | 1.41Å | 1.33Å | Aromatic |
| C6A | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.32Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N10 | doub | 1.31Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N10 | C10 | sing | 1.33Å | 1.40Å | Aromatic |
| C10 | C1A | doub | 1.47Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1A | 116.7° | 121.3° |
| N1 | C2 | C3 | 120.3° | 121.5° |
| N1 | C2 | H2 | 117.6° | 119.2° |
| N1 | C1A | C4A | 124.7° | 120.2° |
| N1 | C1A | C10 | 115.9° | 121.3° |
| C3 | C2 | H2 | 122.1° | 119.3° |
| C2 | C3 | C4 | 119.7° | 119.9° |
| C2 | C3 | H3 | 123.4° | 120.0° |
| C4 | C3 | H3 | 116.9° | 120.1° |
| C3 | C4 | C4A | 119.8° | 118.3° |
| C3 | C4 | H4 | 118.9° | 120.9° |
| C4A | C4 | H4 | 121.3° | 120.8° |
| C4 | C4A | C5 | 119.4° | 121.1° |
| C4 | C4A | C1A | 118.6° | 118.8° |
| C5 | C4A | C1A | 121.5° | 120.2° |
| C4A | C5 | C6 | 116.9° | 121.3° |
| C4A | C5 | H5 | 119.5° | 119.4° |
| C4A | C1A | C10 | 118.7° | 118.5° |
| C6 | C5 | H5 | 123.6° | 119.3° |
| C5 | C6 | C6A | 124.5° | 121.3° |
| C5 | C6 | H6 | 122.5° | 119.3° |
| C6A | C6 | H6 | 113.1° | 119.4° |
| C6 | C6A | C7 | 123.6° | 121.1° |
| C6 | C6A | C10 | 117.9° | 120.2° |
| C7 | C6A | C10 | 118.5° | 118.8° |
| C6A | C7 | C8 | 121.0° | 118.3° |
| C6A | C7 | H7 | 119.9° | 120.8° |
| C6A | C10 | N10 | 120.3° | 120.2° |
| C6A | C10 | C1A | 120.2° | 118.5° |
| C8 | C7 | H7 | 119.1° | 120.9° |
| C7 | C8 | C9 | 123.6° | 119.9° |
| C7 | C8 | H8 | 115.2° | 120.1° |
| C9 | C8 | H8 | 121.1° | 120.0° |
| C8 | C9 | N10 | 116.8° | 121.5° |
| C8 | C9 | H9 | 122.2° | 119.3° |
| N10 | C9 | H9 | 121.0° | 119.2° |
| C9 | N10 | C10 | 119.1° | 121.3° |
| N10 | C10 | C1A | 117.3° | 121.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 4.4° | 0.0° |
| N1 | C2 | C3 | H3 | 175.6° | 179.8° |
| C2 | N1 | C1A | C4A | 1.6° | 0.0° |
| C2 | N1 | C1A | C10 | 168.7° | 180.0° |
| C1A | N1 | C2 | C3 | 3.0° | 0.0° |
| C1A | N1 | C2 | H2 | 177.0° | 180.0° |
| N1 | C1A | C4A | C4 | 1.6° | 0.0° |
| N1 | C1A | C4A | C5 | 172.5° | 180.0° |
| N1 | C1A | C4A | C10 | 170.1° | 180.0° |
| N1 | C1A | C10 | C6A | 176.7° | 180.0° |
| N1 | C1A | C10 | N10 | 20.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C4A | 4.3° | 0.0° |
| C2 | C3 | C4 | H4 | 175.6° | 180.0° |
| H2 | C2 | C3 | C4 | 175.6° | 180.0° |
| H2 | C2 | C3 | H3 | 4.4° | 0.2° |
| C3 | C4 | C4A | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | C5 | 174.0° | 180.0° |
| C3 | C4 | C4A | C1A | 2.9° | 0.0° |
| H3 | C3 | C4 | C4A | 175.7° | 179.8° |
| H3 | C3 | C4 | H4 | 4.3° | 0.2° |
| C4 | C4A | C5 | C1A | 170.9° | 180.0° |
| C4 | C4A | C5 | C6 | 169.8° | 180.0° |
| C4 | C4A | C5 | H5 | 10.2° | 0.0° |
| C4 | C4A | C1A | C10 | 168.5° | 180.0° |
| H4 | C4 | C4A | C5 | 5.9° | 0.0° |
| H4 | C4 | C4A | C1A | 177.0° | 180.0° |
| C4A | C5 | C6 | H5 | 180.0° | 180.0° |
| C4A | C5 | C6 | C6A | 3.5° | 0.0° |
| C4A | C5 | C6 | H6 | 176.5° | 180.0° |
| C5 | C4A | C1A | C10 | 2.4° | 0.0° |
| C1A | C4A | C5 | C6 | 1.1° | 0.0° |
| C1A | C4A | C5 | H5 | 178.9° | 180.0° |
| C4A | C1A | C10 | C6A | 5.7° | 0.0° |
| C4A | C1A | C10 | N10 | 168.8° | 180.0° |
| C5 | C6 | C6A | H6 | 180.0° | 180.0° |
| C5 | C6 | C6A | C7 | 172.5° | 180.0° |
| C5 | C6 | C6A | C10 | 6.8° | 0.0° |
| H5 | C5 | C6 | C6A | 176.5° | 180.0° |
| H5 | C5 | C6 | H6 | 3.5° | 0.0° |
| C6 | C6A | C7 | C10 | 179.3° | 180.0° |
| C6 | C6A | C7 | C8 | 171.0° | 180.0° |
| C6 | C6A | C7 | H7 | 9.0° | 0.0° |
| C6 | C6A | C10 | N10 | 170.3° | 180.0° |
| C6 | C6A | C10 | C1A | 7.8° | 0.0° |
| H6 | C6 | C6A | C7 | 7.5° | 0.0° |
| H6 | C6 | C6A | C10 | 173.2° | 180.0° |
| C6A | C7 | C8 | H7 | 180.0° | 180.0° |
| C6A | C7 | C8 | C9 | 4.5° | 0.0° |
| C6A | C7 | C8 | H8 | 175.5° | 179.9° |
| C7 | C6A | C10 | N10 | 9.0° | 0.0° |
| C7 | C6A | C10 | C1A | 171.5° | 180.0° |
| C10 | C6A | C7 | C8 | 8.3° | 0.0° |
| C10 | C6A | C7 | H7 | 171.7° | 180.0° |
| C6A | C10 | N10 | C9 | 5.7° | 0.0° |
| C6A | C10 | N10 | C1A | 163.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N10 | 1.0° | 0.0° |
| C7 | C8 | C9 | H9 | 179.0° | 180.0° |
| H7 | C7 | C8 | C9 | 175.5° | 180.0° |
| H7 | C7 | C8 | H8 | 4.5° | 0.1° |
| C8 | C9 | N10 | H9 | 180.0° | 180.0° |
| C8 | C9 | N10 | C10 | 1.6° | 0.0° |
| H8 | C8 | C9 | N10 | 179.0° | 179.9° |
| H8 | C8 | C9 | H9 | 1.0° | 0.1° |
| C9 | N10 | C10 | C1A | 168.7° | 180.0° |
| H9 | C9 | N10 | C10 | 178.3° | 180.0° |
