NHP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.77Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| S1 | C7 | sing | 1.81Å | 1.80Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | P1 | sing | 1.82Å | 1.73Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| P1 | O1 | sing | 1.61Å | 1.49Å | |
| P1 | O2 | sing | 1.61Å | 1.53Å | |
| P1 | O3 | doub | 1.48Å | 1.52Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.4° | 119.8° |
| C1 | C2 | S1 | 120.6° | 120.1° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.2° |
| C1 | C6 | H6 | 119.6° | 119.9° |
| C3 | C2 | S1 | 119.0° | 120.1° |
| C2 | C3 | C4 | 119.0° | 119.9° |
| C2 | C3 | N1 | 122.0° | 120.1° |
| C2 | S1 | C7 | 112.5° | 100.0° |
| C4 | C3 | N1 | 119.0° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C3 | N1 | HN11 | 121.9° | 120.0° |
| C3 | N1 | HN12 | 107.7° | 120.0° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.2° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| HN11 | N1 | HN12 | 107.8° | 120.0° |
| S1 | C7 | C8 | 110.9° | 109.4° |
| S1 | C7 | H71 | 111.7° | 109.5° |
| S1 | C7 | H72 | 111.7° | 109.4° |
| C8 | C7 | H71 | 111.7° | 109.5° |
| C8 | C7 | H72 | 111.7° | 109.5° |
| C7 | C8 | C9 | 109.8° | 109.5° |
| C7 | C8 | H81 | 112.1° | 109.5° |
| C7 | C8 | H82 | 112.1° | 109.5° |
| H71 | C7 | H72 | 98.6° | 109.5° |
| C9 | C8 | H81 | 112.1° | 109.4° |
| C9 | C8 | H82 | 112.1° | 109.5° |
| C8 | C9 | C10 | 112.4° | 109.5° |
| C8 | C9 | H91 | 111.1° | 109.4° |
| C8 | C9 | H92 | 111.1° | 109.4° |
| H81 | C8 | H82 | 98.4° | 109.4° |
| C10 | C9 | H91 | 111.1° | 109.5° |
| C10 | C9 | H92 | 111.1° | 109.5° |
| C9 | C10 | P1 | 113.9° | 109.5° |
| C9 | C10 | H101 | 110.6° | 109.5° |
| C9 | C10 | H102 | 110.6° | 109.5° |
| H91 | C9 | H92 | 99.1° | 109.5° |
| P1 | C10 | H101 | 110.6° | 109.4° |
| P1 | C10 | H102 | 110.6° | 109.5° |
| C10 | P1 | O1 | 113.6° | 109.5° |
| C10 | P1 | O2 | 115.0° | 109.5° |
| C10 | P1 | O3 | 115.2° | 109.5° |
| H101 | C10 | H102 | 99.8° | 109.5° |
| O1 | P1 | O2 | 104.1° | 109.5° |
| O1 | P1 | O3 | 103.2° | 109.4° |
| P1 | O1 | HO1 | 113.6° | 106.8° |
| O2 | P1 | O3 | 104.3° | 109.5° |
| P1 | O2 | HO2 | 115.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 179.9° | 179.7° |
| C1 | C2 | C3 | S1 | 179.8° | 179.6° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C1 | C2 | C3 | N1 | 179.7° | 179.7° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | H6 | 179.7° | 179.8° |
| C1 | C2 | S1 | C7 | 94.7° | 0.1° |
| C6 | C1 | C2 | C3 | 0.5° | 0.5° |
| C6 | C1 | C2 | S1 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.4° | 179.7° |
| H1 | C1 | C2 | S1 | 0.4° | 0.2° |
| H1 | C1 | C6 | C5 | 179.7° | 180.0° |
| H1 | C1 | C6 | H6 | 0.3° | 0.0° |
| C2 | C3 | C4 | N1 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | H4 | 179.7° | 179.8° |
| C2 | C3 | N1 | HN11 | 180.0° | 179.8° |
| C2 | C3 | N1 | HN12 | 54.7° | 0.5° |
| C3 | C2 | S1 | C7 | 85.1° | 179.5° |
| S1 | C2 | C3 | C4 | 179.6° | 179.9° |
| S1 | C2 | C3 | N1 | 0.1° | 0.2° |
| C2 | S1 | C7 | C8 | 45.4° | 180.0° |
| C2 | S1 | C7 | H71 | 79.9° | 60.0° |
| C2 | S1 | C7 | H72 | 170.7° | 60.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | N1 | HN11 | 0.3° | 0.0° |
| C4 | C3 | N1 | HN12 | 125.1° | 179.8° |
| N1 | C3 | C4 | C5 | 179.9° | 180.0° |
| N1 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | N1 | HN11 | HN12 | 125.3° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| S1 | C7 | C8 | H71 | 125.3° | 120.0° |
| S1 | C7 | C8 | H72 | 125.3° | 119.9° |
| S1 | C7 | H71 | H72 | 117.6° | 120.0° |
| S1 | C7 | C8 | C9 | 179.8° | 180.0° |
| S1 | C7 | C8 | H81 | 55.0° | 60.0° |
| S1 | C7 | C8 | H82 | 54.6° | 60.0° |
| C8 | C7 | H71 | H72 | 117.6° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.2° | 120.1° |
| C7 | C8 | H81 | H82 | 118.0° | 120.0° |
| C7 | C8 | C9 | C10 | 166.6° | 180.0° |
| C7 | C8 | C9 | H91 | 68.1° | 60.0° |
| C7 | C8 | C9 | H92 | 41.3° | 60.0° |
| H71 | C7 | C8 | C9 | 54.5° | 60.0° |
| H71 | C7 | C8 | H81 | 179.8° | 180.0° |
| H71 | C7 | C8 | H82 | 70.7° | 60.0° |
| H72 | C7 | C8 | C9 | 54.9° | 60.0° |
| H72 | C7 | C8 | H81 | 70.4° | 59.9° |
| H72 | C7 | C8 | H82 | 179.9° | 179.9° |
| C9 | C8 | H81 | H82 | 118.0° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.0° | 120.0° |
| C8 | C9 | C10 | P1 | 152.1° | 180.0° |
| C8 | C9 | C10 | H101 | 82.6° | 60.1° |
| C8 | C9 | C10 | H102 | 26.9° | 60.0° |
| H81 | C8 | C9 | C10 | 41.3° | 60.0° |
| H81 | C8 | C9 | H91 | 166.6° | 180.0° |
| H81 | C8 | C9 | H92 | 84.0° | 60.0° |
| H82 | C8 | C9 | C10 | 68.2° | 59.9° |
| H82 | C8 | C9 | H91 | 57.1° | 60.0° |
| H82 | C8 | C9 | H92 | 166.5° | 179.9° |
| C10 | C9 | H91 | H92 | 117.0° | 120.0° |
| C9 | C10 | P1 | H101 | 125.3° | 120.0° |
| C9 | C10 | P1 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 116.5° | 120.1° |
| C9 | C10 | P1 | O1 | 170.5° | 180.0° |
| C9 | C10 | P1 | O2 | 50.7° | 60.0° |
| C9 | C10 | P1 | O3 | 70.7° | 60.0° |
| H91 | C9 | C10 | P1 | 26.9° | 60.0° |
| H91 | C9 | C10 | H101 | 152.1° | 180.0° |
| H91 | C9 | C10 | H102 | 98.3° | 60.0° |
| H92 | C9 | C10 | P1 | 82.5° | 60.0° |
| H92 | C9 | C10 | H101 | 42.7° | 59.9° |
| H92 | C9 | C10 | H102 | 152.3° | 180.0° |
| P1 | C10 | H101 | H102 | 116.5° | 120.0° |
| C10 | P1 | O1 | O2 | 125.8° | 120.0° |
| C10 | P1 | O1 | O3 | 125.4° | 120.0° |
| C10 | P1 | O2 | O3 | 127.2° | 120.0° |
| C10 | P1 | O1 | HO1 | 180.0° | 180.0° |
| C10 | P1 | O2 | HO2 | 179.9° | 60.0° |
| H101 | C10 | P1 | O1 | 45.3° | 60.0° |
| H101 | C10 | P1 | O2 | 74.6° | 180.0° |
| H101 | C10 | P1 | O3 | 164.0° | 60.0° |
| H102 | C10 | P1 | O1 | 64.3° | 60.0° |
| H102 | C10 | P1 | O2 | 175.9° | 60.0° |
| H102 | C10 | P1 | O3 | 54.5° | 180.0° |
| O1 | P1 | O2 | O3 | 107.9° | 119.9° |
| O1 | P1 | O2 | HO2 | 55.1° | 60.1° |
| O2 | P1 | O1 | HO1 | 54.2° | 60.0° |
| O3 | P1 | O1 | HO1 | 54.6° | 60.0° |
| O3 | P1 | O2 | HO2 | 52.8° | 180.0° |
