H2Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C11 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | O1 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | trip | 1.17Å | 1.15Å | |
| C9 | C8 | sing | 1.38Å | 1.36Å | |
| C8 | C7 | trip | 1.17Å | 1.27Å | |
| C7 | C6 | sing | 1.43Å | 1.33Å | |
| C15 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.42Å | Aromatic |
| N1 | C16 | sing | 1.35Å | 1.47Å | |
| N1 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| O2 | C16 | doub | 1.22Å | 1.29Å | |
| C16 | N | sing | 1.34Å | 1.35Å | |
| C4 | C3 | sing | 1.51Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| O5 | S | doub | 1.42Å | 1.45Å | |
| C17 | C | sing | 1.53Å | 1.52Å | |
| C | S | sing | 1.81Å | 1.67Å | |
| C | C18 | sing | 1.51Å | 1.51Å | |
| S | C19 | sing | 1.81Å | 1.66Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C18 | O4 | doub | 1.21Å | 1.22Å | |
| C18 | N2 | sing | 1.35Å | 1.32Å | |
| N2 | O3 | sing | 1.42Å | 1.39Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C14 | C13 | 60.0° | 60.0° |
| C14 | C11 | C12 | 118.8° | 117.5° |
| C14 | C11 | C13 | 60.1° | 60.0° |
| C14 | C11 | C10 | 120.1° | 117.5° |
| C11 | C14 | H13 | 120.0° | 117.6° |
| C11 | C14 | H12 | 120.0° | 117.5° |
| C14 | C13 | C11 | 59.9° | 60.0° |
| C14 | C13 | H10 | 120.0° | 117.5° |
| C14 | C13 | H11 | 120.0° | 117.6° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| C13 | C14 | H12 | 120.0° | 117.5° |
| O1 | C12 | C11 | 110.4° | 109.5° |
| O1 | C12 | H8 | 109.2° | 109.4° |
| O1 | C12 | H7 | 109.2° | 109.5° |
| C12 | O1 | H9 | 109.5° | 114.0° |
| C12 | C11 | C13 | 115.3° | 117.5° |
| C12 | C11 | C10 | 116.6° | 115.6° |
| C11 | C12 | H8 | 109.3° | 109.5° |
| C11 | C12 | H7 | 109.3° | 109.5° |
| C13 | C11 | C10 | 112.5° | 117.5° |
| C11 | C13 | H10 | 120.0° | 117.5° |
| C11 | C13 | H11 | 120.0° | 117.5° |
| C11 | C10 | C9 | 176.7° | 179.9° |
| C10 | C9 | C8 | 176.9° | 179.9° |
| C9 | C8 | C7 | 175.5° | 179.9° |
| C8 | C7 | C6 | 176.0° | 180.0° |
| C7 | C6 | C15 | 123.4° | 126.8° |
| C7 | C6 | C5 | 123.1° | 126.8° |
| C6 | C15 | N1 | 102.7° | 108.5° |
| C15 | C6 | C5 | 112.0° | 106.4° |
| C6 | C15 | H14 | 128.7° | 125.8° |
| C15 | N1 | C16 | 139.1° | 140.7° |
| C15 | N1 | C4 | 112.2° | 109.0° |
| N1 | C15 | H14 | 128.7° | 125.7° |
| C6 | C5 | C4 | 103.5° | 106.6° |
| C6 | C5 | H6 | 128.2° | 126.8° |
| C16 | N1 | C4 | 108.7° | 110.3° |
| N1 | C16 | O2 | 126.8° | 123.6° |
| N1 | C16 | N | 104.4° | 112.9° |
| N1 | C4 | C5 | 109.3° | 109.5° |
| N1 | C4 | C3 | 112.9° | 106.1° |
| C5 | C4 | C3 | 137.8° | 144.4° |
| C4 | C5 | H6 | 128.3° | 126.7° |
| O2 | C16 | N | 128.8° | 123.5° |
| C16 | N | C3 | 115.1° | 107.1° |
| C16 | N | C2 | 131.5° | 126.4° |
| C4 | C3 | N | 98.9° | 103.6° |
| C4 | C3 | H4 | 112.0° | 110.6° |
| C4 | C3 | H5 | 112.0° | 110.6° |
| C3 | N | C2 | 113.4° | 126.5° |
| N | C3 | H4 | 112.1° | 110.6° |
| N | C3 | H5 | 112.0° | 110.6° |
| N | C2 | C1 | 111.4° | 109.5° |
| N | C2 | H3 | 109.0° | 109.4° |
| N | C2 | H2 | 109.0° | 109.5° |
| C2 | C1 | C | 112.9° | 109.4° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H | 108.6° | 109.5° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | C | C17 | 111.5° | 109.5° |
| C1 | C | S | 109.6° | 109.5° |
| C1 | C | C18 | 111.2° | 109.4° |
| C | C1 | H1 | 108.6° | 109.5° |
| C | C1 | H | 108.6° | 109.5° |
| O5 | S | C | 109.3° | 108.5° |
| O5 | S | C19 | 110.5° | 108.6° |
| O5 | S | O | 110.1° | 119.2° |
| C17 | C | S | 108.1° | 109.5° |
| C17 | C | C18 | 108.1° | 109.4° |
| C | C17 | H17 | 109.5° | 109.5° |
| C | C17 | H16 | 109.5° | 109.5° |
| C | C17 | H15 | 109.5° | 109.5° |
| S | C | C18 | 108.3° | 109.5° |
| C | S | C19 | 108.1° | 101.9° |
| C | S | O | 109.8° | 108.6° |
| C | C18 | O4 | 123.8° | 120.0° |
| C | C18 | N2 | 116.7° | 120.0° |
| C19 | S | O | 109.2° | 108.6° |
| S | C19 | H21 | 109.5° | 109.5° |
| S | C19 | H20 | 109.5° | 109.5° |
| S | C19 | H22 | 109.5° | 109.5° |
| O4 | C18 | N2 | 119.5° | 120.0° |
| C18 | N2 | O3 | 116.3° | 120.0° |
| C18 | N2 | H18 | 121.8° | 120.0° |
| O3 | N2 | H18 | 121.8° | 120.0° |
| N2 | O3 | H19 | 109.5° | 114.0° |
| H10 | C13 | H11 | 109.5° | 115.5° |
| H17 | C17 | H16 | 109.5° | 109.5° |
| H17 | C17 | H15 | 109.4° | 109.4° |
| H16 | C17 | H15 | 109.5° | 109.5° |
| H21 | C19 | H20 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H1 | C1 | H | 109.4° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 110.6° |
| H13 | C14 | H12 | 109.4° | 115.6° |
| H8 | C12 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C14 | C13 | H13 | 109.5° | 107.5° |
| C11 | C14 | C13 | H12 | 109.5° | 107.5° |
| C14 | C11 | C12 | O1 | 99.2° | 111.4° |
| C14 | C11 | C12 | C13 | 68.3° | 68.6° |
| C14 | C11 | C12 | C10 | 156.3° | 145.7° |
| C14 | C11 | C13 | C10 | 112.8° | 107.5° |
| C14 | C11 | C10 | C9 | 147.6° | 37.7° |
| C11 | C14 | C13 | H10 | 109.5° | 107.5° |
| C11 | C14 | C13 | H11 | 109.5° | 107.5° |
| C11 | C14 | H13 | H12 | 144.7° | 145.7° |
| C14 | C11 | C12 | H8 | 140.7° | 128.6° |
| C14 | C11 | C12 | H7 | 21.0° | 8.6° |
| C14 | C13 | H10 | H11 | 144.8° | 145.8° |
| C13 | C14 | H13 | H12 | 144.7° | 145.6° |
| O1 | C12 | C11 | H8 | 120.1° | 119.9° |
| O1 | C12 | C11 | H7 | 120.1° | 120.0° |
| O1 | C12 | C11 | C13 | 30.9° | 180.0° |
| O1 | C12 | C11 | C10 | 104.5° | 34.3° |
| O1 | C12 | H8 | H7 | 119.5° | 120.0° |
| C12 | C11 | C13 | C10 | 137.2° | 145.0° |
| C12 | C11 | C10 | C9 | 56.4° | 176.6° |
| C12 | C11 | C13 | H10 | 140.5° | 0.0° |
| C12 | C11 | C13 | H11 | 0.6° | 144.9° |
| C12 | C11 | C14 | H13 | 146.2° | 0.0° |
| C12 | C11 | C14 | H12 | 5.2° | 145.1° |
| C11 | C12 | H8 | H7 | 119.6° | 120.1° |
| C11 | C12 | O1 | H9 | 180.0° | 180.0° |
| C13 | C11 | C10 | C9 | 80.1° | 30.9° |
| C11 | C13 | H10 | H11 | 144.8° | 145.6° |
| C13 | C11 | C12 | H8 | 151.0° | 60.0° |
| C13 | C11 | C12 | H7 | 89.2° | 60.0° |
| C11 | C10 | C9 | C8 | 112.9° | 174.4° |
| C10 | C11 | C13 | H10 | 3.3° | 145.0° |
| C10 | C11 | C13 | H11 | 137.8° | 0.0° |
| C10 | C11 | C14 | H13 | 9.3° | 145.0° |
| C10 | C11 | C14 | H12 | 150.3° | 0.0° |
| C10 | C11 | C12 | H8 | 15.6° | 85.6° |
| C10 | C11 | C12 | H7 | 135.4° | 154.3° |
| C10 | C9 | C8 | C7 | 142.3° | 180.0° |
| C9 | C8 | C7 | C6 | 143.4° | 159.4° |
| C8 | C7 | C6 | C15 | 13.7° | 122.6° |
| C8 | C7 | C6 | C5 | 178.6° | 57.2° |
| C7 | C6 | C15 | C5 | 166.4° | 179.8° |
| C7 | C6 | C15 | N1 | 172.3° | 179.9° |
| C7 | C6 | C5 | C4 | 172.3° | 179.9° |
| C7 | C6 | C5 | H6 | 7.7° | 0.0° |
| C7 | C6 | C15 | H14 | 7.6° | 0.1° |
| C6 | C15 | N1 | H14 | 180.0° | 179.7° |
| C6 | C15 | N1 | C16 | 177.3° | 180.0° |
| C6 | C15 | N1 | C4 | 3.8° | 0.3° |
| C15 | C6 | C5 | C4 | 5.8° | 0.2° |
| C15 | C6 | C5 | H6 | 174.2° | 179.8° |
| N1 | C15 | C6 | C5 | 5.9° | 0.3° |
| C15 | N1 | C16 | C4 | 178.9° | 179.8° |
| C15 | N1 | C4 | C5 | 0.4° | 0.1° |
| C15 | N1 | C16 | O2 | 1.4° | 0.3° |
| C15 | N1 | C16 | N | 179.5° | 179.7° |
| C15 | N1 | C4 | C3 | 179.7° | 179.8° |
| C6 | C5 | C4 | N1 | 3.2° | 0.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 176.7° | 179.9° |
| C5 | C6 | C15 | H14 | 174.0° | 180.0° |
| C16 | N1 | C4 | C5 | 179.6° | 180.0° |
| N1 | C16 | O2 | N | 178.8° | 180.0° |
| C16 | N1 | C4 | C3 | 0.5° | 0.0° |
| N1 | C16 | N | C3 | 0.6° | 0.0° |
| N1 | C16 | N | C2 | 179.6° | 179.9° |
| C16 | N1 | C15 | H14 | 2.7° | 0.2° |
| N1 | C4 | C5 | C3 | 179.8° | 179.9° |
| C4 | N1 | C16 | O2 | 179.7° | 179.9° |
| C4 | N1 | C16 | N | 0.6° | 0.0° |
| N1 | C4 | C3 | N | 0.1° | 0.0° |
| N1 | C4 | C5 | H6 | 176.8° | 180.0° |
| C4 | N1 | C15 | H14 | 176.1° | 180.0° |
| N1 | C4 | C3 | H4 | 118.1° | 118.5° |
| N1 | C4 | C3 | H5 | 118.4° | 118.6° |
| C5 | C4 | C3 | N | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 61.7° | 61.4° |
| C5 | C4 | C3 | H5 | 61.8° | 61.5° |
| O2 | C16 | N | C3 | 179.6° | 180.0° |
| O2 | C16 | N | C2 | 1.4° | 0.0° |
| C16 | N | C3 | C4 | 0.3° | 0.0° |
| C16 | N | C3 | C2 | 179.2° | 179.9° |
| C16 | N | C2 | C1 | 88.4° | 89.9° |
| C16 | N | C2 | H3 | 151.3° | 150.1° |
| C16 | N | C2 | H2 | 31.9° | 30.1° |
| C16 | N | C3 | H4 | 118.5° | 118.5° |
| C16 | N | C3 | H5 | 117.9° | 118.5° |
| C4 | C3 | N | H4 | 118.2° | 118.5° |
| C4 | C3 | N | H5 | 118.2° | 118.5° |
| C4 | C3 | N | C2 | 179.5° | 179.9° |
| C3 | C4 | C5 | H6 | 3.4° | 0.1° |
| C4 | C3 | H4 | H5 | 124.9° | 122.8° |
| C3 | N | C2 | C1 | 92.6° | 90.0° |
| C3 | N | C2 | H3 | 27.7° | 30.0° |
| C3 | N | C2 | H2 | 147.2° | 150.0° |
| N | C3 | H4 | H5 | 124.9° | 123.0° |
| N | C2 | C1 | H3 | 120.3° | 119.9° |
| N | C2 | C1 | H2 | 120.3° | 120.0° |
| N | C2 | C1 | C | 176.8° | 174.9° |
| N | C2 | C1 | H1 | 56.3° | 54.9° |
| N | C2 | C1 | H | 62.7° | 65.1° |
| N | C2 | H3 | H2 | 119.2° | 120.0° |
| C2 | N | C3 | H4 | 62.2° | 61.6° |
| C2 | N | C3 | H5 | 61.3° | 61.4° |
| C2 | C1 | C | H1 | 120.5° | 120.0° |
| C2 | C1 | C | H | 120.5° | 120.0° |
| C2 | C1 | C | C17 | 65.3° | 54.4° |
| C2 | C1 | C | S | 175.1° | 65.6° |
| C2 | C1 | C | C18 | 55.4° | 174.4° |
| C2 | C1 | H1 | H | 118.5° | 120.0° |
| C1 | C2 | H3 | H2 | 119.1° | 120.1° |
| C1 | C | S | O5 | 47.0° | 59.8° |
| C1 | C | C17 | S | 120.5° | 120.1° |
| C1 | C | C17 | C18 | 122.5° | 119.9° |
| C1 | C | S | C18 | 121.5° | 120.0° |
| C1 | C | S | C19 | 73.2° | 54.6° |
| C1 | C | S | O | 167.8° | 169.1° |
| C1 | C | C18 | O4 | 57.8° | 14.9° |
| C1 | C | C18 | N2 | 124.4° | 165.0° |
| C1 | C | C17 | H17 | 180.0° | 180.0° |
| C1 | C | C17 | H16 | 60.0° | 60.0° |
| C1 | C | C17 | H15 | 60.0° | 60.0° |
| C | C1 | H1 | H | 118.4° | 120.0° |
| C | C1 | C2 | H3 | 62.9° | 65.1° |
| C | C1 | C2 | H2 | 56.5° | 54.9° |
| O5 | S | C | C17 | 74.7° | 60.2° |
| O5 | S | C | C19 | 120.2° | 114.4° |
| O5 | S | C | O | 120.8° | 131.0° |
| O5 | S | C | C18 | 168.5° | 179.8° |
| O5 | S | C19 | O | 121.2° | 131.0° |
| O5 | S | C19 | H21 | 180.0° | 54.4° |
| O5 | S | C19 | H20 | 60.0° | 174.5° |
| O5 | S | C19 | H22 | 60.0° | 65.5° |
| C17 | C | S | C18 | 116.8° | 120.0° |
| C17 | C | S | C19 | 165.1° | 174.6° |
| C17 | C | S | O | 46.1° | 70.8° |
| C17 | C | C18 | O4 | 179.5° | 105.0° |
| C17 | C | C18 | N2 | 1.7° | 75.0° |
| C | C17 | H17 | H16 | 120.0° | 120.1° |
| C | C17 | H17 | H15 | 120.0° | 120.0° |
| C | C17 | H16 | H15 | 120.0° | 120.0° |
| C17 | C | C1 | H1 | 55.3° | 65.6° |
| C17 | C | C1 | H | 174.2° | 174.4° |
| C | S | C19 | O | 119.4° | 114.5° |
| S | C | C18 | O4 | 62.6° | 135.0° |
| S | C | C18 | N2 | 115.1° | 45.0° |
| S | C | C17 | H17 | 59.5° | 59.9° |
| S | C | C17 | H16 | 179.5° | 180.0° |
| S | C | C17 | H15 | 60.5° | 60.0° |
| C | S | C19 | H21 | 60.5° | 60.0° |
| C | S | C19 | H20 | 179.5° | 60.0° |
| C | S | C19 | H22 | 59.5° | 180.0° |
| S | C | C1 | H1 | 64.3° | 174.4° |
| S | C | C1 | H | 54.6° | 54.3° |
| C18 | C | S | C19 | 48.3° | 65.4° |
| C18 | C | S | O | 70.7° | 49.1° |
| C | C18 | O4 | N2 | 177.7° | 179.9° |
| C | C18 | N2 | O3 | 174.1° | 180.0° |
| C18 | C | C17 | H17 | 57.5° | 60.1° |
| C18 | C | C17 | H16 | 62.5° | 60.0° |
| C18 | C | C17 | H15 | 177.5° | 180.0° |
| C | C18 | N2 | H18 | 5.9° | 0.1° |
| C18 | C | C1 | H1 | 175.9° | 54.4° |
| C18 | C | C1 | H | 65.1° | 65.7° |
| S | C19 | H21 | H20 | 120.0° | 120.0° |
| S | C19 | H21 | H22 | 120.0° | 120.0° |
| S | C19 | H20 | H22 | 120.0° | 120.0° |
| O | S | C19 | H21 | 58.8° | 174.5° |
| O | S | C19 | H20 | 61.1° | 54.5° |
| O | S | C19 | H22 | 178.9° | 65.5° |
| O4 | C18 | N2 | O3 | 3.7° | 0.1° |
| O4 | C18 | N2 | H18 | 176.3° | 180.0° |
| C18 | N2 | O3 | H18 | 180.0° | 179.9° |
| C18 | N2 | O3 | H19 | 1.8° | 180.0° |
| H10 | C13 | C14 | H13 | 0.0° | 0.1° |
| H10 | C13 | C14 | H12 | 141.1° | 145.0° |
| H11 | C13 | C14 | H13 | 141.0° | 145.0° |
| H11 | C13 | C14 | H12 | 0.0° | 0.0° |
| H17 | C17 | H16 | H15 | 120.0° | 120.0° |
| H21 | C19 | H20 | H22 | 120.0° | 119.9° |
| H18 | N2 | O3 | H19 | 178.2° | 0.1° |
| H1 | C1 | C2 | H3 | 176.6° | 174.8° |
| H1 | C1 | C2 | H2 | 64.0° | 65.1° |
| H | C1 | C2 | H3 | 57.6° | 54.8° |
| H | C1 | C2 | H2 | 177.1° | 174.9° |
| H8 | C12 | O1 | H9 | 59.8° | 60.1° |
| H7 | C12 | O1 | H9 | 59.8° | 59.9° |
