NHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.29Å | Aromatic |
| N1 | C8A | sing | 1.35Å | 1.45Å | Aromatic |
| C2 | NA2 | sing | 1.37Å | 1.35Å | |
| C2 | N3 | sing | 1.36Å | 1.46Å | Aromatic |
| NA2 | HN21 | sing | 0.97Å | 1.02Å | |
| NA2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C4A | sing | 1.47Å | 1.53Å | Aromatic |
| C4A | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4A | C8A | sing | 1.41Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.37Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.60Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C14 | sing | 1.51Å | 1.62Å | |
| C10 | CA1 | sing | 1.51Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C | sing | 1.48Å | 4.76Å | |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.25Å | |
| C | N | sing | 1.35Å | 2.64Å | |
| N | CA | sing | 1.46Å | 1.50Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CA | CT | sing | 1.51Å | 2.58Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.56Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CG | CD | sing | 1.51Å | 1.53Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CD | OE1 | doub | 1.21Å | 1.24Å | |
| CD | OE2 | sing | 1.34Å | 1.36Å | |
| OE2 | HOE2 | sing | 0.97Å | 0.95Å | |
| CT | O1 | doub | 1.21Å | 1.25Å | |
| CT | O2 | sing | 1.34Å | 4.56Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CA1 | OA1 | sing | 1.34Å | 1.23Å | |
| CA1 | OA2 | doub | 1.21Å | 1.23Å | |
| OA1 | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 121.4° | 121.5° |
| N1 | C2 | NA2 | 118.5° | 118.5° |
| N1 | C2 | N3 | 121.8° | 123.1° |
| N1 | C8A | C4A | 120.3° | 119.1° |
| N1 | C8A | C8 | 120.1° | 121.6° |
| NA2 | C2 | N3 | 119.7° | 118.4° |
| C2 | NA2 | HN21 | 118.5° | 119.9° |
| C2 | NA2 | HN22 | 108.9° | 120.0° |
| C2 | N3 | C4 | 122.4° | 120.5° |
| C2 | N3 | HN3 | 121.9° | 119.8° |
| HN21 | NA2 | HN22 | 108.9° | 120.1° |
| C4 | N3 | HN3 | 115.7° | 119.7° |
| N3 | C4 | O4 | 118.9° | 121.2° |
| N3 | C4 | C4A | 117.6° | 117.6° |
| O4 | C4 | C4A | 123.5° | 121.2° |
| C4 | C4A | C5 | 123.5° | 122.0° |
| C4 | C4A | C8A | 116.4° | 118.2° |
| C5 | C4A | C8A | 120.0° | 119.9° |
| C4A | C5 | C6 | 119.5° | 119.5° |
| C4A | C5 | H5 | 120.4° | 120.2° |
| C4A | C8A | C8 | 119.5° | 119.2° |
| C6 | C5 | H5 | 120.1° | 120.3° |
| C5 | C6 | C7 | 120.0° | 120.8° |
| C5 | C6 | C9 | 120.2° | 119.6° |
| C7 | C6 | C9 | 119.8° | 119.6° |
| C6 | C7 | C8 | 121.3° | 120.9° |
| C6 | C7 | H7 | 119.8° | 119.5° |
| C6 | C9 | C10 | 123.2° | 109.5° |
| C6 | C9 | H91 | 107.3° | 109.4° |
| C6 | C9 | H92 | 107.3° | 109.4° |
| C8 | C7 | H7 | 118.9° | 119.6° |
| C7 | C8 | C8A | 119.6° | 119.7° |
| C7 | C8 | H8 | 120.5° | 120.2° |
| C8A | C8 | H8 | 119.9° | 120.2° |
| C10 | C9 | H91 | 107.4° | 109.5° |
| C10 | C9 | H92 | 107.4° | 109.5° |
| C9 | C10 | C14 | 117.8° | 109.4° |
| C9 | C10 | CA1 | 117.8° | 109.5° |
| C9 | C10 | H10 | 96.5° | 109.5° |
| H91 | C9 | H92 | 102.4° | 109.4° |
| C14 | C10 | CA1 | 113.4° | 109.4° |
| C14 | C10 | H10 | 103.5° | 109.6° |
| C10 | C14 | C13 | 121.6° | 119.8° |
| C10 | C14 | C15 | 121.0° | 119.9° |
| CA1 | C10 | H10 | 103.5° | 109.5° |
| C10 | CA1 | OA1 | 114.0° | 120.0° |
| C10 | CA1 | OA2 | 119.5° | 120.0° |
| C12 | C11 | C16 | 117.7° | 119.7° |
| C12 | C11 | C | 112.3° | 120.1° |
| C11 | C12 | C13 | 121.5° | 119.9° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| C16 | C11 | C | 124.7° | 120.1° |
| C11 | C16 | C15 | 121.2° | 119.8° |
| C11 | C16 | H16 | 119.7° | 120.1° |
| C11 | C | O | 88.0° | 120.0° |
| C11 | C | N | 21.0° | 120.0° |
| C13 | C12 | H12 | 118.7° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C12 | C13 | H13 | 118.9° | 120.0° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | C15 | 117.4° | 120.3° |
| C14 | C15 | C16 | 121.0° | 120.2° |
| C14 | C15 | H15 | 120.3° | 119.9° |
| C16 | C15 | H15 | 118.6° | 119.9° |
| C15 | C16 | H16 | 119.1° | 120.1° |
| O | C | N | 106.9° | 120.0° |
| C | N | CA | 32.3° | 120.0° |
| C | N | HN | 168.4° | 120.0° |
| CA | N | HN | 159.3° | 120.0° |
| N | CA | CB | 110.5° | 109.5° |
| N | CA | CT | 24.5° | 109.4° |
| N | CA | HA | 142.4° | 109.5° |
| CB | CA | CT | 97.2° | 109.5° |
| CB | CA | HA | 105.5° | 109.5° |
| CA | CB | CG | 118.8° | 109.5° |
| CA | CB | HB1 | 108.8° | 109.5° |
| CA | CB | HB2 | 108.8° | 109.5° |
| CT | CA | HA | 155.1° | 109.5° |
| CA | CT | O1 | 93.6° | 120.0° |
| CA | CT | O2 | 25.4° | 120.0° |
| CG | CB | HB1 | 108.8° | 109.5° |
| CG | CB | HB2 | 108.8° | 109.5° |
| CB | CG | CD | 116.5° | 109.5° |
| CB | CG | HG1 | 109.7° | 109.5° |
| CB | CG | HG2 | 109.7° | 109.5° |
| HB1 | CB | HB2 | 101.2° | 109.4° |
| CD | CG | HG1 | 109.6° | 109.4° |
| CD | CG | HG2 | 109.6° | 109.4° |
| CG | CD | OE1 | 124.2° | 120.0° |
| CG | CD | OE2 | 112.0° | 120.1° |
| HG1 | CG | HG2 | 100.5° | 109.4° |
| OE1 | CD | OE2 | 123.8° | 119.9° |
| CD | OE2 | HOE2 | 112.0° | 120.1° |
| O1 | CT | O2 | 91.1° | 120.0° |
| CT | O2 | HO2 | 25.4° | 120.0° |
| OA1 | CA1 | OA2 | 112.3° | 120.0° |
| CA1 | OA1 | HXT | 114.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | NA2 | N3 | 178.7° | 179.8° |
| N1 | C2 | NA2 | HN21 | 179.9° | 0.0° |
| N1 | C2 | NA2 | HN22 | 54.8° | 179.7° |
| N1 | C2 | N3 | C4 | 2.0° | 0.4° |
| N1 | C2 | N3 | HN3 | 178.0° | 180.0° |
| C2 | N1 | C8A | C4A | 2.5° | 0.0° |
| C2 | N1 | C8A | C8 | 179.4° | 180.0° |
| C8A | N1 | C2 | NA2 | 179.3° | 180.0° |
| C8A | N1 | C2 | N3 | 2.1° | 0.2° |
| N1 | C8A | C4A | C4 | 2.7° | 0.0° |
| N1 | C8A | C4A | C5 | 179.3° | 180.0° |
| N1 | C8A | C4A | C8 | 176.9° | 180.0° |
| N1 | C8A | C8 | C7 | 179.8° | 179.9° |
| N1 | C8A | C8 | H8 | 0.2° | 0.0° |
| C2 | NA2 | HN21 | HN22 | 125.2° | 179.7° |
| NA2 | C2 | N3 | C4 | 179.3° | 179.8° |
| NA2 | C2 | N3 | HN3 | 0.7° | 0.2° |
| N3 | C2 | NA2 | HN21 | 1.2° | 179.8° |
| N3 | C2 | NA2 | HN22 | 124.0° | 0.5° |
| C2 | N3 | C4 | HN3 | 179.9° | 179.6° |
| C2 | N3 | C4 | O4 | 179.9° | 179.7° |
| C2 | N3 | C4 | C4A | 2.2° | 0.4° |
| N3 | C4 | O4 | C4A | 177.8° | 179.8° |
| N3 | C4 | C4A | C5 | 179.0° | 179.8° |
| N3 | C4 | C4A | C8A | 2.5° | 0.2° |
| HN3 | N3 | C4 | O4 | 0.1° | 0.1° |
| HN3 | N3 | C4 | C4A | 177.8° | 180.0° |
| O4 | C4 | C4A | C5 | 3.2° | 0.0° |
| O4 | C4 | C4A | C8A | 179.7° | 179.9° |
| C4 | C4A | C5 | C8A | 176.4° | 180.0° |
| C4 | C4A | C5 | C6 | 179.3° | 179.9° |
| C4 | C4A | C5 | H5 | 0.7° | 0.0° |
| C4 | C4A | C8A | C8 | 179.6° | 180.0° |
| C4A | C5 | C6 | H5 | 180.0° | 179.9° |
| C4A | C5 | C6 | C7 | 1.3° | 0.1° |
| C4A | C5 | C6 | C9 | 180.0° | 180.0° |
| C5 | C4A | C8A | C8 | 3.8° | 0.0° |
| C8A | C4A | C5 | C6 | 2.9° | 0.1° |
| C8A | C4A | C5 | H5 | 177.1° | 179.9° |
| C4A | C8A | C8 | C7 | 2.9° | 0.0° |
| C4A | C8A | C8 | H8 | 177.1° | 180.0° |
| C5 | C6 | C7 | C9 | 178.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C5 | C6 | C9 | C10 | 81.6° | 94.2° |
| C5 | C6 | C9 | H91 | 43.7° | 25.8° |
| C5 | C6 | C9 | H92 | 153.1° | 145.7° |
| H5 | C5 | C6 | C7 | 178.7° | 180.0° |
| H5 | C5 | C6 | C9 | 0.0° | 0.2° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 1.3° | 0.0° |
| C6 | C7 | C8 | H8 | 178.7° | 179.9° |
| C7 | C6 | C9 | C10 | 97.1° | 85.6° |
| C7 | C6 | C9 | H91 | 137.5° | 154.3° |
| C7 | C6 | C9 | H92 | 28.1° | 34.4° |
| C9 | C6 | C7 | C8 | 179.2° | 179.9° |
| C9 | C6 | C7 | H7 | 0.8° | 0.1° |
| C6 | C9 | C10 | H91 | 125.3° | 120.0° |
| C6 | C9 | C10 | H92 | 125.3° | 120.0° |
| C6 | C9 | H91 | H92 | 112.8° | 119.9° |
| C6 | C9 | C10 | C14 | 36.8° | 65.4° |
| C6 | C9 | C10 | CA1 | 105.1° | 174.7° |
| C6 | C9 | C10 | H10 | 145.9° | 54.7° |
| C7 | C8 | C8A | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C8A | 178.7° | 180.0° |
| H7 | C7 | C8 | H8 | 1.3° | 0.1° |
| C10 | C9 | H91 | H92 | 112.9° | 120.1° |
| C9 | C10 | C14 | CA1 | 143.5° | 119.9° |
| C9 | C10 | C14 | H10 | 105.0° | 120.0° |
| C9 | C10 | CA1 | H10 | 105.0° | 120.0° |
| C9 | C10 | C14 | C13 | 38.4° | 120.1° |
| C9 | C10 | C14 | C15 | 143.2° | 59.7° |
| C9 | C10 | CA1 | OA1 | 146.6° | 145.8° |
| C9 | C10 | CA1 | OA2 | 9.9° | 34.1° |
| H91 | C9 | C10 | C14 | 162.1° | 54.6° |
| H91 | C9 | C10 | CA1 | 20.2° | 65.3° |
| H91 | C9 | C10 | H10 | 88.8° | 174.7° |
| H92 | C9 | C10 | C14 | 88.5° | 174.6° |
| H92 | C9 | C10 | CA1 | 129.7° | 54.7° |
| H92 | C9 | C10 | H10 | 20.6° | 65.3° |
| C14 | C10 | CA1 | H10 | 111.5° | 120.1° |
| C10 | C14 | C13 | C12 | 178.6° | 180.0° |
| C10 | C14 | C13 | C15 | 178.4° | 179.8° |
| C10 | C14 | C13 | H13 | 1.4° | 0.1° |
| C10 | C14 | C15 | C16 | 178.3° | 179.8° |
| C10 | C14 | C15 | H15 | 1.7° | 0.2° |
| C14 | C10 | CA1 | OA1 | 69.9° | 94.2° |
| C14 | C10 | CA1 | OA2 | 153.4° | 85.8° |
| CA1 | C10 | C14 | C13 | 178.1° | 120.0° |
| CA1 | C10 | C14 | C15 | 0.3° | 60.2° |
| C10 | CA1 | OA1 | OA2 | 139.8° | 179.9° |
| C10 | CA1 | OA1 | HXT | 180.0° | 179.9° |
| H10 | C10 | C14 | C13 | 66.6° | 0.1° |
| H10 | C10 | C14 | C15 | 111.8° | 179.8° |
| H10 | C10 | CA1 | OA1 | 41.5° | 25.8° |
| H10 | C10 | CA1 | OA2 | 95.2° | 154.1° |
| C12 | C11 | C16 | C | 152.5° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.3° |
| C12 | C11 | C16 | H16 | 179.9° | 180.0° |
| C12 | C11 | C | O | 169.0° | 0.1° |
| C12 | C11 | C | N | 36.1° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C16 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C11 | C | O | 15.2° | 180.0° |
| C16 | C11 | C | N | 170.1° | 0.1° |
| C | C11 | C12 | C13 | 155.6° | 179.9° |
| C | C11 | C12 | H12 | 24.4° | 0.1° |
| C | C11 | C16 | C15 | 152.6° | 179.8° |
| C | C11 | C16 | H16 | 27.4° | 0.1° |
| C11 | C | O | N | 9.1° | 180.0° |
| C11 | C | N | CA | 155.0° | 180.0° |
| C11 | C | N | HN | 25.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| H12 | C12 | C13 | C14 | 179.7° | 179.9° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.4° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | H16 | 179.8° | 179.8° |
| H15 | C15 | C16 | H16 | 0.2° | 0.3° |
| O | C | N | CA | 128.7° | 0.0° |
| O | C | N | HN | 51.5° | 179.9° |
| C | N | CA | HN | 179.9° | 179.9° |
| C | N | CA | CB | 129.3° | 150.0° |
| C | N | CA | CT | 69.0° | 90.0° |
| C | N | CA | HA | 68.2° | 30.0° |
| N | CA | CB | CT | 21.3° | 120.0° |
| N | CA | CB | HA | 169.0° | 120.0° |
| N | CA | CT | HA | 79.3° | 120.0° |
| N | CA | CB | CG | 87.5° | 60.0° |
| N | CA | CB | HB1 | 37.7° | 60.0° |
| N | CA | CB | HB2 | 147.2° | 179.9° |
| N | CA | CT | O1 | 179.4° | 150.0° |
| N | CA | CT | O2 | 95.6° | 30.0° |
| HN | N | CA | CB | 50.8° | 29.9° |
| HN | N | CA | CT | 111.1° | 90.0° |
| HN | N | CA | HA | 111.7° | 150.0° |
| CB | CA | CT | HA | 155.8° | 120.0° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.2° | 120.1° |
| CA | CB | HB1 | HB2 | 114.5° | 120.0° |
| CA | CB | CG | CD | 11.0° | 180.0° |
| CA | CB | CG | HG1 | 114.2° | 60.0° |
| CA | CB | CG | HG2 | 136.2° | 60.0° |
| CB | CA | CT | O1 | 54.5° | 90.0° |
| CB | CA | CT | O2 | 139.6° | 90.0° |
| CT | CA | CB | CG | 108.9° | 180.0° |
| CT | CA | CB | HB1 | 16.4° | 59.9° |
| CT | CA | CB | HB2 | 125.9° | 59.9° |
| CA | CT | O1 | O2 | 25.3° | 180.0° |
| CA | CT | O2 | HO2 | 179.9° | 180.0° |
| HA | CA | CB | CG | 81.5° | 60.0° |
| HA | CA | CB | HB1 | 153.3° | 179.9° |
| HA | CA | CB | HB2 | 43.8° | 60.1° |
| HA | CA | CT | O1 | 101.3° | 30.0° |
| HA | CA | CT | O2 | 16.2° | 150.0° |
| CG | CB | HB1 | HB2 | 114.6° | 120.0° |
| CB | CG | CD | HG1 | 125.3° | 120.0° |
| CB | CG | CD | HG2 | 125.3° | 120.1° |
| CB | CG | HG1 | HG2 | 115.5° | 120.0° |
| CB | CG | CD | OE1 | 80.0° | 0.0° |
| CB | CG | CD | OE2 | 100.4° | 180.0° |
| HB1 | CB | CG | CD | 136.3° | 60.0° |
| HB1 | CB | CG | HG1 | 11.0° | 180.0° |
| HB1 | CB | CG | HG2 | 98.5° | 60.0° |
| HB2 | CB | CG | CD | 114.2° | 59.9° |
| HB2 | CB | CG | HG1 | 120.5° | 60.1° |
| HB2 | CB | CG | HG2 | 11.0° | 179.9° |
| CD | CG | HG1 | HG2 | 115.4° | 119.9° |
| CG | CD | OE1 | OE2 | 179.6° | 180.0° |
| CG | CD | OE2 | HOE2 | 180.0° | 180.0° |
| HG1 | CG | CD | OE1 | 45.3° | 120.1° |
| HG1 | CG | CD | OE2 | 134.4° | 60.0° |
| HG2 | CG | CD | OE1 | 154.7° | 120.0° |
| HG2 | CG | CD | OE2 | 24.9° | 59.9° |
| OE1 | CD | OE2 | HOE2 | 0.3° | 0.1° |
| O1 | CT | O2 | HO2 | 84.1° | 0.1° |
| OA2 | CA1 | OA1 | HXT | 40.2° | 0.0° |
