NGH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.31Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | S1 | sing | 1.76Å | 1.81Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | O3 | doub | 1.42Å | 1.41Å | |
| S1 | N | sing | 1.66Å | 1.95Å | |
| N | C9 | sing | 1.47Å | 1.55Å | |
| N | C10 | sing | 1.46Å | 1.61Å | |
| C9 | C12 | sing | 1.53Å | 1.58Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.57Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | N1 | sing | 1.35Å | 1.40Å | |
| C11 | O5 | doub | 1.21Å | 1.35Å | |
| N1 | O4 | sing | 1.42Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.8° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 121.7° | 120.0° |
| C1 | C2 | H2 | 120.5° | 120.1° |
| C6 | C1 | H1 | 123.2° | 119.9° |
| C1 | C6 | C5 | 122.2° | 120.1° |
| C1 | C6 | S1 | 116.0° | 120.0° |
| C3 | C2 | H2 | 117.9° | 120.0° |
| C2 | C3 | C4 | 123.3° | 119.9° |
| C2 | C3 | O1 | 119.0° | 120.1° |
| C4 | C3 | O1 | 117.5° | 120.0° |
| C3 | C4 | C5 | 114.6° | 120.0° |
| C3 | C4 | H4 | 123.0° | 120.0° |
| C3 | O1 | C7 | 165.6° | 106.8° |
| C5 | C4 | H4 | 122.4° | 120.1° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 121.5° | 120.0° |
| C6 | C5 | H5 | 117.8° | 120.0° |
| C5 | C6 | S1 | 121.6° | 119.9° |
| C6 | S1 | O2 | 107.3° | 105.8° |
| C6 | S1 | O3 | 107.1° | 105.8° |
| C6 | S1 | N | 120.1° | 107.4° |
| O1 | C7 | H71 | 94.2° | 109.5° |
| O1 | C7 | H72 | 165.6° | 109.5° |
| O1 | C7 | H73 | 94.2° | 109.5° |
| H71 | C7 | H72 | 94.2° | 109.5° |
| H71 | C7 | H73 | 109.0° | 109.5° |
| H72 | C7 | H73 | 94.2° | 109.4° |
| O2 | S1 | O3 | 114.7° | 125.4° |
| O2 | S1 | N | 104.5° | 105.8° |
| O3 | S1 | N | 103.5° | 105.7° |
| S1 | N | C9 | 112.3° | 120.0° |
| S1 | N | C10 | 129.8° | 120.1° |
| C9 | N | C10 | 104.9° | 120.0° |
| N | C9 | C12 | 118.4° | 109.5° |
| N | C9 | H91 | 108.9° | 109.4° |
| N | C9 | H92 | 109.0° | 109.4° |
| N | C10 | C11 | 130.7° | 109.5° |
| N | C10 | H101 | 104.8° | 109.5° |
| N | C10 | H102 | 104.9° | 109.4° |
| C12 | C9 | H91 | 109.0° | 109.5° |
| C12 | C9 | H92 | 109.0° | 109.5° |
| C9 | C12 | C13 | 110.0° | 109.5° |
| C9 | C12 | C14 | 113.6° | 109.5° |
| C9 | C12 | H12 | 105.5° | 109.4° |
| H91 | C9 | H92 | 101.1° | 109.5° |
| C11 | C10 | H101 | 104.8° | 109.6° |
| C11 | C10 | H102 | 104.8° | 109.4° |
| C10 | C11 | N1 | 101.4° | 120.0° |
| C10 | C11 | O5 | 122.5° | 120.0° |
| H101 | C10 | H102 | 104.2° | 109.4° |
| N1 | C11 | O5 | 131.7° | 120.0° |
| C11 | N1 | O4 | 116.3° | 120.0° |
| C11 | N1 | HN1 | 122.8° | 120.0° |
| O4 | N1 | HN1 | 120.9° | 120.0° |
| N1 | O4 | HO4 | 116.3° | 106.8° |
| C13 | C12 | C14 | 107.0° | 109.5° |
| C13 | C12 | H12 | 112.2° | 109.5° |
| C12 | C13 | H131 | 112.0° | 109.5° |
| C12 | C13 | H132 | 110.0° | 109.5° |
| C12 | C13 | H133 | 112.0° | 109.5° |
| C14 | C12 | H12 | 108.6° | 109.5° |
| C12 | C14 | H141 | 110.7° | 109.5° |
| C12 | C14 | H142 | 113.5° | 109.5° |
| C12 | C14 | H143 | 110.7° | 109.4° |
| H131 | C13 | H132 | 112.0° | 109.5° |
| H131 | C13 | H133 | 98.4° | 109.5° |
| H132 | C13 | H133 | 112.0° | 109.5° |
| H141 | C14 | H142 | 110.7° | 109.5° |
| H141 | C14 | H143 | 99.6° | 109.4° |
| H142 | C14 | H143 | 110.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 9.9° | 0.3° |
| C1 | C2 | C3 | O1 | 164.5° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | S1 | 174.3° | 179.9° |
| C6 | C1 | C2 | C3 | 4.8° | 0.0° |
| C6 | C1 | C2 | H2 | 175.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.4° |
| C1 | C6 | C5 | S1 | 173.7° | 179.9° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C1 | C6 | S1 | O2 | 165.1° | 157.4° |
| C1 | C6 | S1 | O3 | 41.5° | 22.6° |
| C1 | C6 | S1 | N | 75.9° | 90.0° |
| H1 | C1 | C2 | C3 | 175.2° | 179.9° |
| H1 | C1 | C2 | H2 | 4.8° | 0.1° |
| H1 | C1 | C6 | C5 | 179.7° | 179.9° |
| H1 | C1 | C6 | S1 | 5.7° | 0.0° |
| C2 | C3 | C4 | O1 | 174.5° | 179.7° |
| C2 | C3 | C4 | C5 | 9.1° | 0.6° |
| C2 | C3 | C4 | H4 | 170.9° | 179.9° |
| C2 | C3 | O1 | C7 | 154.8° | 180.0° |
| H2 | C2 | C3 | C4 | 170.1° | 179.8° |
| H2 | C2 | C3 | O1 | 15.5° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 3.9° | 0.6° |
| C3 | C4 | C5 | H5 | 176.1° | 179.7° |
| C4 | C3 | O1 | C7 | 30.4° | 0.3° |
| O1 | C3 | C4 | C5 | 165.4° | 179.7° |
| O1 | C3 | C4 | H4 | 14.6° | 0.3° |
| C3 | O1 | C7 | H71 | 54.7° | 179.9° |
| C3 | O1 | C7 | H72 | 179.9° | 59.9° |
| C3 | O1 | C7 | H73 | 54.7° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | S1 | 174.2° | 179.7° |
| H4 | C4 | C5 | C6 | 176.1° | 179.9° |
| H4 | C4 | C5 | H5 | 3.9° | 0.2° |
| C5 | C6 | S1 | O2 | 20.8° | 22.5° |
| C5 | C6 | S1 | O3 | 144.4° | 157.3° |
| C5 | C6 | S1 | N | 98.2° | 90.1° |
| H5 | C5 | C6 | S1 | 5.8° | 0.1° |
| C6 | S1 | O2 | O3 | 118.8° | 123.2° |
| C6 | S1 | O2 | N | 128.5° | 113.7° |
| C6 | S1 | O3 | N | 127.8° | 113.7° |
| C6 | S1 | N | C9 | 97.7° | 84.1° |
| C6 | S1 | N | C10 | 37.2° | 96.0° |
| O1 | C7 | H71 | H72 | 168.3° | 120.0° |
| O1 | C7 | H71 | H73 | 95.9° | 120.0° |
| O1 | C7 | H72 | H73 | 125.2° | 119.9° |
| H71 | C7 | H72 | H73 | 109.5° | 120.0° |
| O2 | S1 | O3 | N | 113.3° | 123.1° |
| O2 | S1 | N | C9 | 142.0° | 28.6° |
| O2 | S1 | N | C10 | 83.2° | 151.4° |
| O3 | S1 | N | C9 | 21.5° | 163.4° |
| O3 | S1 | N | C10 | 156.4° | 16.6° |
| S1 | N | C9 | C10 | 145.7° | 180.0° |
| S1 | N | C9 | C12 | 117.8° | 110.3° |
| S1 | N | C9 | H91 | 7.4° | 129.7° |
| S1 | N | C9 | H92 | 116.9° | 9.7° |
| S1 | N | C10 | C11 | 25.0° | 89.9° |
| S1 | N | C10 | H101 | 100.2° | 149.9° |
| S1 | N | C10 | H102 | 150.3° | 30.0° |
| N | C9 | C12 | H91 | 125.2° | 120.0° |
| N | C9 | C12 | H92 | 125.2° | 120.0° |
| N | C9 | H91 | H92 | 114.7° | 120.0° |
| C9 | N | C10 | C11 | 112.2° | 90.1° |
| C9 | N | C10 | H101 | 122.5° | 30.0° |
| C9 | N | C10 | H102 | 13.0° | 150.0° |
| N | C9 | C12 | C13 | 117.1° | 174.5° |
| N | C9 | C12 | C14 | 123.0° | 65.5° |
| N | C9 | C12 | H12 | 4.1° | 54.5° |
| C10 | N | C9 | C12 | 96.5° | 69.7° |
| C10 | N | C9 | H91 | 138.3° | 50.3° |
| C10 | N | C9 | H92 | 28.8° | 170.3° |
| N | C10 | C11 | H101 | 125.2° | 120.1° |
| N | C10 | C11 | H102 | 125.3° | 119.9° |
| N | C10 | H101 | H102 | 109.9° | 120.0° |
| N | C10 | C11 | N1 | 85.7° | 180.0° |
| N | C10 | C11 | O5 | 73.4° | 0.1° |
| C12 | C9 | H91 | H92 | 114.7° | 120.0° |
| C9 | C12 | C13 | C14 | 123.8° | 120.0° |
| C9 | C12 | C13 | H12 | 117.1° | 120.0° |
| C9 | C12 | C14 | H12 | 117.0° | 119.9° |
| C9 | C12 | C13 | H131 | 54.7° | 180.0° |
| C9 | C12 | C13 | H132 | 180.0° | 60.0° |
| C9 | C12 | C13 | H133 | 54.7° | 60.0° |
| C9 | C12 | C14 | H141 | 54.7° | 60.8° |
| C9 | C12 | C14 | H142 | 180.0° | 59.3° |
| C9 | C12 | C14 | H143 | 54.8° | 179.3° |
| H91 | C9 | C12 | C13 | 8.1° | 54.5° |
| H91 | C9 | C12 | C14 | 111.8° | 174.5° |
| H91 | C9 | C12 | H12 | 129.4° | 65.5° |
| H92 | C9 | C12 | C13 | 117.6° | 65.5° |
| H92 | C9 | C12 | C14 | 2.3° | 54.5° |
| H92 | C9 | C12 | H12 | 121.1° | 174.5° |
| C11 | C10 | H101 | H102 | 109.9° | 120.0° |
| C10 | C11 | N1 | O5 | 156.2° | 179.9° |
| C10 | C11 | N1 | O4 | 176.0° | 179.9° |
| C10 | C11 | N1 | HN1 | 4.0° | 0.1° |
| H101 | C10 | C11 | N1 | 39.5° | 59.9° |
| H101 | C10 | C11 | O5 | 161.4° | 120.0° |
| H102 | C10 | C11 | N1 | 149.0° | 60.1° |
| H102 | C10 | C11 | O5 | 51.9° | 120.0° |
| C11 | N1 | O4 | HN1 | 180.0° | 180.0° |
| C11 | N1 | O4 | HO4 | 180.0° | 179.9° |
| O5 | C11 | N1 | O4 | 27.7° | 0.1° |
| O5 | C11 | N1 | HN1 | 152.2° | 180.0° |
| HN1 | N1 | O4 | HO4 | 0.0° | 0.0° |
| C13 | C12 | C14 | H12 | 121.4° | 120.0° |
| C12 | C13 | H131 | H132 | 124.2° | 120.1° |
| C12 | C13 | H131 | H133 | 117.9° | 120.0° |
| C12 | C13 | H132 | H133 | 125.3° | 120.0° |
| C13 | C12 | C14 | H141 | 66.9° | 59.3° |
| C13 | C12 | C14 | H142 | 58.4° | 179.3° |
| C13 | C12 | C14 | H143 | 176.3° | 60.7° |
| C14 | C12 | C13 | H131 | 178.5° | 60.0° |
| C14 | C12 | C13 | H132 | 56.2° | 180.0° |
| C14 | C12 | C13 | H133 | 69.1° | 60.0° |
| C12 | C14 | H141 | H142 | 126.8° | 120.0° |
| C12 | C14 | H141 | H143 | 116.6° | 120.0° |
| C12 | C14 | H142 | H143 | 125.2° | 120.0° |
| H12 | C12 | C13 | H131 | 62.4° | 60.1° |
| H12 | C12 | C13 | H132 | 62.8° | 60.0° |
| H12 | C12 | C13 | H133 | 171.9° | 180.0° |
| H12 | C12 | C14 | H141 | 171.8° | 179.3° |
| H12 | C12 | C14 | H142 | 62.9° | 60.7° |
| H12 | C12 | C14 | H143 | 62.3° | 59.3° |
| H131 | C13 | H132 | H133 | 109.4° | 120.0° |
| H141 | C14 | H142 | H143 | 109.5° | 120.0° |
