GHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C16 | sing | 1.40Å | 1.32Å | |
| F1 | C16 | sing | 1.40Å | 1.34Å | |
| O1 | C13 | doub | 1.22Å | 1.28Å | |
| C16 | F2 | sing | 1.40Å | 1.32Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C10 | sing | 1.48Å | 1.45Å | |
| C13 | N4 | sing | 1.35Å | 1.28Å | |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N4 | sing | 1.46Å | 1.44Å | |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.32Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.30Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C16 | F1 | 107.3° | 109.5° |
| F3 | C16 | F2 | 109.3° | 109.5° |
| F3 | C16 | C15 | 109.0° | 109.5° |
| F1 | C16 | F2 | 108.5° | 109.4° |
| F1 | C16 | C15 | 112.0° | 109.5° |
| O1 | C13 | C10 | 121.4° | 120.1° |
| O1 | C13 | N4 | 119.9° | 119.9° |
| F2 | C16 | C15 | 110.7° | 109.5° |
| C16 | C15 | C14 | 113.6° | 109.5° |
| C16 | C15 | H18 | 108.4° | 109.5° |
| C16 | C15 | H19 | 108.4° | 109.5° |
| C12 | C11 | C10 | 119.4° | 119.9° |
| C11 | C12 | C7 | 123.5° | 120.0° |
| C12 | C11 | H6 | 120.3° | 120.0° |
| C11 | C12 | H9 | 118.3° | 120.0° |
| C11 | C10 | C13 | 114.7° | 120.0° |
| C11 | C10 | C9 | 118.7° | 119.9° |
| C10 | C11 | H6 | 120.3° | 120.1° |
| C15 | C14 | N4 | 111.8° | 109.5° |
| C15 | C14 | H3 | 108.9° | 109.5° |
| C15 | C14 | H4 | 108.9° | 109.5° |
| C14 | C15 | H18 | 108.4° | 109.4° |
| C14 | C15 | H19 | 108.4° | 109.5° |
| C10 | C13 | N4 | 118.3° | 120.0° |
| C13 | C10 | C9 | 126.6° | 120.1° |
| C13 | N4 | C14 | 124.1° | 120.0° |
| C13 | N4 | H17 | 117.9° | 120.0° |
| C12 | C7 | N1 | 122.4° | 119.9° |
| C12 | C7 | C8 | 117.9° | 120.2° |
| C7 | C12 | H9 | 118.3° | 120.0° |
| N4 | C14 | H3 | 108.9° | 109.5° |
| N4 | C14 | H4 | 108.9° | 109.4° |
| C14 | N4 | H17 | 117.9° | 120.0° |
| C10 | C9 | C8 | 121.8° | 119.9° |
| C10 | C9 | H8 | 119.1° | 120.0° |
| C1 | C2 | C4 | 108.2° | 109.5° |
| C1 | C2 | C3 | 109.0° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 109.1° | 109.5° |
| N1 | C6 | C5 | 108.2° | 106.8° |
| C6 | N1 | C7 | 130.6° | 126.8° |
| C6 | N1 | N2 | 106.1° | 106.3° |
| N1 | C6 | H5 | 125.9° | 126.6° |
| C6 | C5 | C4 | 128.1° | 125.5° |
| C6 | C5 | N3 | 105.9° | 109.0° |
| C5 | C6 | H5 | 125.9° | 126.6° |
| N1 | C7 | C8 | 119.6° | 119.9° |
| C7 | N1 | N2 | 123.3° | 126.9° |
| C7 | C8 | C9 | 118.8° | 120.1° |
| C7 | C8 | H7 | 120.6° | 120.0° |
| C9 | C8 | H7 | 120.6° | 120.0° |
| C8 | C9 | H8 | 119.1° | 120.0° |
| N1 | N2 | N3 | 112.7° | 108.0° |
| C5 | C4 | C2 | 112.8° | 109.4° |
| C4 | C5 | N3 | 125.9° | 125.5° |
| C5 | C4 | H1 | 108.7° | 109.5° |
| C5 | C4 | H2 | 108.7° | 109.5° |
| C4 | C2 | C3 | 112.3° | 109.4° |
| C2 | C4 | H1 | 108.6° | 109.5° |
| C2 | C4 | H2 | 108.6° | 109.5° |
| C4 | C2 | H16 | 109.1° | 109.5° |
| C5 | N3 | N2 | 107.1° | 110.0° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.4° | 109.4° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C3 | C2 | H16 | 109.0° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H10 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H15 | 109.4° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C16 | F1 | F2 | 117.9° | 120.0° |
| F3 | C16 | F1 | C15 | 119.6° | 120.0° |
| F3 | C16 | F2 | C15 | 120.0° | 120.0° |
| F3 | C16 | C15 | C14 | 59.4° | 180.0° |
| F3 | C16 | C15 | H18 | 180.0° | 60.0° |
| F3 | C16 | C15 | H19 | 61.2° | 60.0° |
| F1 | C16 | F2 | C15 | 123.3° | 120.0° |
| F1 | C16 | C15 | C14 | 178.0° | 60.0° |
| F1 | C16 | C15 | H18 | 61.4° | 179.9° |
| F1 | C16 | C15 | H19 | 57.4° | 60.0° |
| O1 | C13 | C10 | C11 | 10.0° | 0.1° |
| O1 | C13 | C10 | N4 | 173.0° | 180.0° |
| O1 | C13 | N4 | C14 | 2.2° | 0.0° |
| O1 | C13 | C10 | C9 | 168.1° | 180.0° |
| O1 | C13 | N4 | H17 | 177.8° | 180.0° |
| F2 | C16 | C15 | C14 | 60.8° | 60.0° |
| F2 | C16 | C15 | H18 | 59.8° | 60.0° |
| F2 | C16 | C15 | H19 | 178.6° | 180.0° |
| C16 | C15 | C14 | H18 | 120.6° | 120.0° |
| C16 | C15 | C14 | H19 | 120.6° | 120.0° |
| C16 | C15 | C14 | N4 | 160.1° | 180.0° |
| C16 | C15 | C14 | H3 | 39.7° | 60.0° |
| C16 | C15 | C14 | H4 | 79.6° | 60.0° |
| C16 | C15 | H18 | H19 | 118.1° | 120.1° |
| C12 | C11 | C10 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | C13 | 179.3° | 180.0° |
| C11 | C12 | C7 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.1° | 0.0° |
| C11 | C12 | C7 | N1 | 179.0° | 180.0° |
| C11 | C12 | C7 | C8 | 2.0° | 0.0° |
| C11 | C10 | C13 | C9 | 178.1° | 180.0° |
| C11 | C10 | C13 | N4 | 177.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.5° | 0.0° |
| C11 | C10 | C9 | C8 | 1.5° | 0.1° |
| C11 | C10 | C9 | H8 | 178.5° | 180.0° |
| C10 | C11 | C12 | H9 | 178.5° | 180.0° |
| C15 | C14 | N4 | C13 | 81.4° | 180.0° |
| C15 | C14 | N4 | H3 | 120.3° | 120.0° |
| C15 | C14 | N4 | H4 | 120.4° | 120.0° |
| C15 | C14 | H3 | H4 | 118.9° | 120.0° |
| C15 | C14 | N4 | H17 | 98.6° | 0.0° |
| C14 | C15 | H18 | H19 | 118.1° | 120.0° |
| C10 | C13 | N4 | C14 | 171.0° | 180.0° |
| C13 | C10 | C9 | C8 | 179.5° | 179.9° |
| C13 | C10 | C11 | H6 | 0.6° | 0.3° |
| C13 | C10 | C9 | H8 | 0.5° | 0.0° |
| C10 | C13 | N4 | H17 | 9.1° | 0.0° |
| C13 | N4 | C14 | H17 | 180.0° | 180.0° |
| N4 | C13 | C10 | C9 | 4.9° | 0.0° |
| C13 | N4 | C14 | H3 | 39.0° | 60.0° |
| C13 | N4 | C14 | H4 | 158.3° | 60.0° |
| C12 | C7 | N1 | C6 | 8.2° | 0.0° |
| C12 | C7 | N1 | C8 | 176.9° | 180.0° |
| C12 | C7 | C8 | C9 | 2.3° | 0.1° |
| C12 | C7 | N1 | N2 | 170.5° | 180.0° |
| C7 | C12 | C11 | H6 | 178.5° | 179.7° |
| C12 | C7 | C8 | H7 | 177.7° | 180.0° |
| N4 | C14 | H3 | H4 | 119.0° | 120.0° |
| N4 | C14 | C15 | H18 | 79.3° | 60.0° |
| N4 | C14 | C15 | H19 | 39.5° | 60.0° |
| C10 | C9 | C8 | C7 | 2.1° | 0.1° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H6 | 178.9° | 179.7° |
| C10 | C9 | C8 | H7 | 177.9° | 180.0° |
| C1 | C2 | C4 | C5 | 88.5° | 65.0° |
| C1 | C2 | C4 | C3 | 120.4° | 120.0° |
| C1 | C2 | C4 | H16 | 118.6° | 120.0° |
| C1 | C2 | C3 | H16 | 119.1° | 120.0° |
| C1 | C2 | C4 | H1 | 32.1° | 175.0° |
| C1 | C2 | C4 | H2 | 151.0° | 54.9° |
| C1 | C2 | C3 | H10 | 180.0° | 60.0° |
| C1 | C2 | C3 | H11 | 60.0° | 60.0° |
| C1 | C2 | C3 | H12 | 60.0° | 180.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.1° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | N1 | C7 | N2 | 178.7° | 180.0° |
| C6 | N1 | C7 | C8 | 174.9° | 179.9° |
| N1 | C6 | C5 | C4 | 176.7° | 180.0° |
| N1 | C6 | C5 | N3 | 0.4° | 0.3° |
| C6 | N1 | N2 | N3 | 2.0° | 0.3° |
| C5 | C6 | N1 | C7 | 179.7° | 180.0° |
| C5 | C6 | N1 | N2 | 1.4° | 0.0° |
| C6 | C5 | C4 | N3 | 175.7° | 179.6° |
| C6 | C5 | C4 | C2 | 119.4° | 125.3° |
| C6 | C5 | N3 | N2 | 0.8° | 0.5° |
| C6 | C5 | C4 | H1 | 1.1° | 114.7° |
| C6 | C5 | C4 | H2 | 120.1° | 5.3° |
| N1 | C7 | C8 | C9 | 179.3° | 180.0° |
| C7 | N1 | N2 | N3 | 179.0° | 179.7° |
| C7 | N1 | C6 | H5 | 0.2° | 0.0° |
| N1 | C7 | C8 | H7 | 0.7° | 0.0° |
| N1 | C7 | C12 | H9 | 1.0° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C8 | C7 | N1 | N2 | 6.4° | 0.0° |
| C7 | C8 | C9 | H8 | 177.9° | 179.9° |
| C8 | C7 | C12 | H9 | 177.9° | 179.9° |
| N1 | N2 | N3 | C5 | 1.8° | 0.5° |
| N2 | N1 | C6 | H5 | 178.6° | 180.0° |
| C5 | C4 | C2 | H1 | 120.5° | 120.0° |
| C5 | C4 | C2 | H2 | 120.5° | 120.0° |
| C5 | C4 | C2 | C3 | 151.1° | 175.0° |
| C4 | C5 | N3 | N2 | 175.7° | 179.8° |
| C5 | C4 | H1 | H2 | 118.5° | 120.0° |
| C4 | C5 | C6 | H5 | 3.3° | 0.0° |
| C5 | C4 | C2 | H16 | 30.1° | 55.0° |
| C2 | C4 | C5 | N3 | 65.0° | 55.1° |
| C4 | C2 | C3 | H16 | 121.1° | 120.0° |
| C2 | C4 | H1 | H2 | 118.5° | 120.0° |
| C4 | C2 | C3 | H10 | 60.1° | 60.0° |
| C4 | C2 | C3 | H11 | 179.9° | 180.0° |
| C4 | C2 | C3 | H12 | 59.9° | 60.0° |
| C4 | C2 | C1 | H13 | 180.0° | 180.0° |
| C4 | C2 | C1 | H14 | 60.0° | 59.9° |
| C4 | C2 | C1 | H15 | 60.0° | 60.0° |
| N3 | C5 | C4 | H1 | 174.5° | 64.9° |
| N3 | C5 | C4 | H2 | 55.5° | 175.0° |
| N3 | C5 | C6 | H5 | 179.7° | 179.7° |
| C3 | C2 | C4 | H1 | 88.3° | 55.0° |
| C3 | C2 | C4 | H2 | 30.6° | 65.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H12 | 120.0° | 120.0° |
| C2 | C3 | H11 | H12 | 120.0° | 120.0° |
| C3 | C2 | C1 | H13 | 57.6° | 60.1° |
| C3 | C2 | C1 | H14 | 177.6° | 60.0° |
| C3 | C2 | C1 | H15 | 62.4° | 180.0° |
| H1 | C4 | C2 | H16 | 150.7° | 65.0° |
| H2 | C4 | C2 | H16 | 90.4° | 175.0° |
| H3 | C14 | N4 | H17 | 141.0° | 120.0° |
| H3 | C14 | C15 | H18 | 160.3° | 179.9° |
| H3 | C14 | C15 | H19 | 80.9° | 60.0° |
| H4 | C14 | N4 | H17 | 21.7° | 120.0° |
| H4 | C14 | C15 | H18 | 41.1° | 59.9° |
| H4 | C14 | C15 | H19 | 159.8° | 179.9° |
| H6 | C11 | C12 | H9 | 1.5° | 0.3° |
| H7 | C8 | C9 | H8 | 2.1° | 0.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.0° |
| H10 | C3 | C2 | H16 | 60.9° | 180.0° |
| H11 | C3 | C2 | H16 | 59.1° | 60.0° |
| H12 | C3 | C2 | H16 | 179.1° | 60.0° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H13 | C1 | C2 | H16 | 61.4° | 60.0° |
| H14 | C1 | C2 | H16 | 58.6° | 179.9° |
| H15 | C1 | C2 | H16 | 178.6° | 60.0° |
