LQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C17 | doub | 1.22Å | 1.23Å | |
| N4 | C17 | sing | 1.34Å | 1.37Å | |
| N4 | C19 | sing | 1.35Å | 1.38Å | |
| O2 | C19 | doub | 1.22Å | 1.23Å | |
| C17 | N3 | sing | 1.34Å | 1.37Å | |
| C19 | C18 | sing | 1.47Å | 1.42Å | |
| N3 | C16 | sing | 1.38Å | 1.37Å | |
| C18 | C16 | doub | 1.36Å | 1.36Å | |
| C16 | C15 | sing | 1.48Å | 1.47Å | |
| O3 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| O | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.34Å | |
| N | C4 | sing | 1.40Å | 1.41Å | |
| N2 | C10 | sing | 1.46Å | 1.45Å | |
| C4 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| S | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| S | C14 | sing | 1.76Å | 1.71Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.73Å | |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | N4 | 122.2° | 119.1° |
| O1 | C17 | N3 | 122.1° | 119.1° |
| C17 | N4 | C19 | 125.6° | 120.4° |
| N4 | C17 | N3 | 115.7° | 121.8° |
| C17 | N4 | H16 | 117.2° | 119.7° |
| N4 | C19 | O2 | 119.1° | 120.6° |
| N4 | C19 | C18 | 115.7° | 118.8° |
| C19 | N4 | H16 | 117.2° | 119.9° |
| O2 | C19 | C18 | 125.2° | 120.6° |
| C17 | N3 | C16 | 122.2° | 121.2° |
| C17 | N3 | H15 | 118.9° | 119.4° |
| C19 | C18 | C16 | 119.7° | 118.4° |
| C19 | C18 | H17 | 120.2° | 120.8° |
| N3 | C16 | C18 | 121.1° | 119.4° |
| N3 | C16 | C15 | 116.3° | 120.3° |
| C16 | N3 | H15 | 118.9° | 119.4° |
| C18 | C16 | C15 | 122.6° | 120.3° |
| C16 | C18 | H17 | 120.2° | 120.8° |
| C16 | C15 | O3 | 119.0° | 120.0° |
| C16 | C15 | N1 | 119.1° | 120.0° |
| O3 | C15 | N1 | 121.9° | 120.0° |
| C15 | N1 | C7 | 125.9° | 120.8° |
| C15 | N1 | C6 | 122.6° | 120.9° |
| C7 | N1 | C6 | 111.5° | 118.3° |
| N1 | C7 | C8 | 110.4° | 108.5° |
| N1 | C7 | H7 | 109.2° | 109.6° |
| N1 | C7 | H8 | 109.2° | 109.6° |
| N1 | C6 | C5 | 110.0° | 108.5° |
| N1 | C6 | H6 | 109.3° | 109.6° |
| N1 | C6 | H5 | 109.3° | 109.6° |
| C7 | C8 | C9 | 104.9° | 109.5° |
| C7 | C8 | N | 111.4° | 109.4° |
| C8 | C7 | H7 | 109.2° | 109.6° |
| C8 | C7 | H8 | 109.2° | 109.6° |
| C7 | C8 | H | 108.2° | 109.5° |
| C6 | C5 | N | 111.4° | 109.4° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | H4 | 109.0° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.7° |
| C5 | C6 | H5 | 109.3° | 109.7° |
| C9 | C8 | N | 115.1° | 109.5° |
| C8 | C9 | O | 120.0° | 119.9° |
| C8 | C9 | N2 | 116.6° | 120.1° |
| C9 | C8 | H | 108.1° | 109.5° |
| C8 | N | C5 | 111.8° | 111.3° |
| C8 | N | C4 | 116.1° | 111.0° |
| N | C8 | H | 108.9° | 109.5° |
| C5 | N | C4 | 115.5° | 111.0° |
| N | C5 | H3 | 109.0° | 109.4° |
| N | C5 | H4 | 109.0° | 109.5° |
| O | C9 | N2 | 123.3° | 120.0° |
| C9 | N2 | C10 | 121.8° | 120.0° |
| C9 | N2 | H9 | 119.1° | 120.0° |
| N | C4 | C20 | 121.1° | 120.1° |
| N | C4 | C3 | 119.6° | 120.0° |
| N2 | C10 | C11 | 109.3° | 109.5° |
| N2 | C10 | H11 | 109.5° | 109.5° |
| N2 | C10 | H10 | 109.5° | 109.5° |
| C10 | N2 | H9 | 119.1° | 120.0° |
| C20 | C4 | C3 | 119.3° | 119.9° |
| C4 | C20 | C | 119.9° | 119.9° |
| C4 | C20 | H18 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | H2 | 119.8° | 120.1° |
| C20 | C | CL | 119.2° | 120.0° |
| C20 | C | C1 | 120.0° | 120.0° |
| C | C20 | H18 | 120.0° | 120.0° |
| C10 | C11 | S | 119.8° | 125.2° |
| C10 | C11 | C12 | 128.7° | 125.2° |
| C11 | C10 | H11 | 109.5° | 109.5° |
| C11 | C10 | H10 | 109.5° | 109.4° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | H1 | 120.0° | 119.9° |
| C2 | C3 | H2 | 119.8° | 120.0° |
| CL | C | C1 | 120.8° | 120.0° |
| C | C1 | C2 | 120.2° | 120.1° |
| C | C1 | CL1 | 120.8° | 119.9° |
| C11 | S | C14 | 91.9° | 91.0° |
| S | C11 | C12 | 111.5° | 109.5° |
| S | C14 | C13 | 113.3° | 109.6° |
| S | C14 | H14 | 123.3° | 125.2° |
| C11 | C12 | C13 | 111.0° | 115.0° |
| C11 | C12 | H12 | 124.5° | 122.5° |
| C2 | C1 | CL1 | 119.0° | 119.9° |
| C1 | C2 | H1 | 119.9° | 120.0° |
| C12 | C13 | C14 | 112.3° | 114.9° |
| C12 | C13 | H13 | 123.9° | 122.5° |
| C13 | C12 | H12 | 124.5° | 122.5° |
| C14 | C13 | H13 | 123.8° | 122.6° |
| C13 | C14 | H14 | 123.3° | 125.2° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C6 | H5 | 109.5° | 109.7° |
| H7 | C7 | H8 | 109.5° | 109.9° |
| H11 | C10 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | N4 | N3 | 178.0° | 179.9° |
| O1 | C17 | N4 | C19 | 176.7° | 179.5° |
| O1 | C17 | N3 | C16 | 177.5° | 180.0° |
| O1 | C17 | N3 | H15 | 2.5° | 0.2° |
| O1 | C17 | N4 | H16 | 3.3° | 0.1° |
| C17 | N4 | C19 | H16 | 180.0° | 179.4° |
| C17 | N4 | C19 | O2 | 177.7° | 179.7° |
| C17 | N4 | C19 | C18 | 1.1° | 0.8° |
| N4 | C17 | N3 | C16 | 0.5° | 0.1° |
| N4 | C17 | N3 | H15 | 179.5° | 179.7° |
| N4 | C19 | O2 | C18 | 178.7° | 179.5° |
| C19 | N4 | C17 | N3 | 1.3° | 0.6° |
| N4 | C19 | C18 | C16 | 0.1° | 0.5° |
| N4 | C19 | C18 | H17 | 179.9° | 179.5° |
| O2 | C19 | C18 | C16 | 178.7° | 180.0° |
| O2 | C19 | C18 | H17 | 1.4° | 0.0° |
| O2 | C19 | N4 | H16 | 2.3° | 0.3° |
| C17 | N3 | C16 | H15 | 180.0° | 179.8° |
| C17 | N3 | C16 | C18 | 0.4° | 0.2° |
| C17 | N3 | C16 | C15 | 179.7° | 179.8° |
| N3 | C17 | N4 | H16 | 178.7° | 180.0° |
| C19 | C18 | C16 | N3 | 0.6° | 0.0° |
| C19 | C18 | C16 | H17 | 180.0° | 180.0° |
| C19 | C18 | C16 | C15 | 179.8° | 180.0° |
| C18 | C19 | N4 | H16 | 178.9° | 179.8° |
| N3 | C16 | C18 | C15 | 179.2° | 180.0° |
| N3 | C16 | C15 | O3 | 95.5° | 88.0° |
| N3 | C16 | C15 | N1 | 84.4° | 92.1° |
| N3 | C16 | C18 | H17 | 179.4° | 180.0° |
| C18 | C16 | C15 | O3 | 85.3° | 92.0° |
| C18 | C16 | C15 | N1 | 94.9° | 87.9° |
| C18 | C16 | N3 | H15 | 179.6° | 180.0° |
| C16 | C15 | O3 | N1 | 179.9° | 179.9° |
| C16 | C15 | N1 | C7 | 6.7° | 175.0° |
| C16 | C15 | N1 | C6 | 173.4° | 4.6° |
| C15 | C16 | N3 | H15 | 0.3° | 0.0° |
| C15 | C16 | C18 | H17 | 0.2° | 0.0° |
| O3 | C15 | N1 | C7 | 173.4° | 5.1° |
| O3 | C15 | N1 | C6 | 6.4° | 175.3° |
| C15 | N1 | C7 | C6 | 179.8° | 179.7° |
| C15 | N1 | C7 | C8 | 122.3° | 128.6° |
| C15 | N1 | C6 | C5 | 121.1° | 128.5° |
| C15 | N1 | C6 | H6 | 118.8° | 111.7° |
| C15 | N1 | C6 | H5 | 1.0° | 8.7° |
| C15 | N1 | C7 | H7 | 2.1° | 8.8° |
| C15 | N1 | C7 | H8 | 117.6° | 111.8° |
| N1 | C7 | C8 | H7 | 120.2° | 119.7° |
| N1 | C7 | C8 | H8 | 120.1° | 119.6° |
| C7 | N1 | C6 | C5 | 58.8° | 51.2° |
| N1 | C7 | C8 | C9 | 179.3° | 173.8° |
| N1 | C7 | C8 | N | 54.2° | 53.8° |
| C7 | N1 | C6 | H6 | 61.3° | 68.6° |
| C7 | N1 | C6 | H5 | 178.8° | 170.9° |
| N1 | C7 | H7 | H8 | 119.5° | 120.5° |
| N1 | C7 | C8 | H | 65.5° | 66.2° |
| C6 | N1 | C7 | C8 | 57.6° | 51.1° |
| N1 | C6 | C5 | H6 | 120.1° | 119.7° |
| N1 | C6 | C5 | H5 | 120.1° | 119.8° |
| N1 | C6 | C5 | N | 56.6° | 53.8° |
| N1 | C6 | C5 | H3 | 176.9° | 173.7° |
| N1 | C6 | C5 | H4 | 63.7° | 66.2° |
| N1 | C6 | H6 | H5 | 119.8° | 120.4° |
| C6 | N1 | C7 | H7 | 177.7° | 170.8° |
| C6 | N1 | C7 | H8 | 62.6° | 68.5° |
| C7 | C8 | C9 | N | 122.8° | 119.9° |
| C7 | C8 | C9 | H | 115.2° | 120.0° |
| C7 | C8 | N | H | 119.2° | 119.9° |
| C7 | C8 | N | C5 | 52.9° | 63.0° |
| C7 | C8 | C9 | O | 87.5° | 120.0° |
| C7 | C8 | C9 | N2 | 89.9° | 60.0° |
| C7 | C8 | N | C4 | 171.7° | 172.8° |
| C8 | C7 | H7 | H8 | 119.6° | 120.5° |
| C6 | C5 | N | C8 | 54.3° | 63.1° |
| C6 | C5 | N | H3 | 120.3° | 119.9° |
| C6 | C5 | N | H4 | 120.3° | 120.0° |
| C6 | C5 | N | C4 | 170.0° | 172.7° |
| C6 | C5 | H3 | H4 | 119.1° | 120.1° |
| C5 | C6 | H6 | H5 | 119.7° | 120.5° |
| C9 | C8 | N | H | 121.6° | 120.0° |
| C9 | C8 | N | C5 | 172.1° | 176.9° |
| C8 | C9 | O | N2 | 177.2° | 180.0° |
| C9 | C8 | N | C4 | 52.4° | 52.7° |
| C8 | C9 | N2 | C10 | 168.2° | 180.0° |
| C9 | C8 | C7 | H7 | 60.5° | 66.5° |
| C9 | C8 | C7 | H8 | 59.2° | 54.2° |
| C8 | C9 | N2 | H9 | 11.7° | 0.0° |
| C8 | N | C5 | C4 | 135.7° | 124.2° |
| N | C8 | C9 | O | 149.7° | 0.1° |
| N | C8 | C9 | N2 | 32.8° | 179.9° |
| C8 | N | C4 | C20 | 23.0° | 55.7° |
| C8 | N | C4 | C3 | 157.6° | 124.6° |
| C8 | N | C5 | H3 | 174.6° | 177.0° |
| C8 | N | C5 | H4 | 65.9° | 56.9° |
| N | C8 | C7 | H7 | 174.3° | 173.5° |
| N | C8 | C7 | H8 | 66.0° | 65.8° |
| C5 | N | C4 | C20 | 110.8° | 68.6° |
| C5 | N | C4 | C3 | 68.7° | 111.1° |
| N | C5 | H3 | H4 | 119.1° | 120.0° |
| N | C5 | C6 | H6 | 63.5° | 65.9° |
| N | C5 | C6 | H5 | 176.7° | 173.6° |
| C5 | N | C8 | H | 66.3° | 56.9° |
| O | C9 | N2 | C10 | 14.4° | 0.0° |
| O | C9 | C8 | H | 27.7° | 120.0° |
| O | C9 | N2 | H9 | 165.6° | 180.0° |
| C9 | N2 | C10 | H9 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 91.4° | 180.0° |
| N2 | C9 | C8 | H | 154.8° | 60.0° |
| C9 | N2 | C10 | H11 | 28.6° | 60.0° |
| C9 | N2 | C10 | H10 | 148.6° | 60.0° |
| N | C4 | C20 | C3 | 179.5° | 179.7° |
| N | C4 | C20 | C | 179.9° | 179.7° |
| N | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | N | C5 | H3 | 49.6° | 52.8° |
| C4 | N | C5 | H4 | 69.8° | 67.3° |
| C4 | N | C8 | H | 69.1° | 67.3° |
| N | C4 | C20 | H18 | 0.1° | 0.3° |
| N | C4 | C3 | H2 | 0.3° | 0.2° |
| N2 | C10 | C11 | H11 | 120.0° | 120.0° |
| N2 | C10 | C11 | H10 | 120.0° | 120.0° |
| N2 | C10 | C11 | S | 96.2° | 89.9° |
| N2 | C10 | C11 | C12 | 84.0° | 90.0° |
| N2 | C10 | H11 | H10 | 120.1° | 120.1° |
| C4 | C20 | C | H18 | 180.0° | 180.0° |
| C20 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C20 | C | CL | 178.2° | 180.0° |
| C4 | C20 | C | C1 | 0.5° | 0.0° |
| C20 | C4 | C3 | H2 | 179.2° | 179.9° |
| C3 | C4 | C20 | C | 0.5° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C20 | H18 | 179.5° | 180.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C20 | C | CL | C1 | 178.7° | 180.0° |
| C20 | C | C1 | C2 | 1.1° | 0.0° |
| C20 | C | C1 | CL1 | 177.3° | 179.9° |
| C10 | C11 | S | C12 | 179.8° | 179.9° |
| C10 | C11 | S | C14 | 179.6° | 179.9° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | C10 | H11 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | H12 | 0.5° | 0.0° |
| C11 | C10 | N2 | H9 | 88.6° | 0.0° |
| C3 | C2 | C1 | C | 0.8° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | CL1 | 177.7° | 180.0° |
| CL | C | C1 | C2 | 177.5° | 180.0° |
| CL | C | C1 | CL1 | 4.0° | 0.1° |
| CL | C | C20 | H18 | 1.8° | 0.0° |
| C | C1 | C2 | CL1 | 178.5° | 179.9° |
| C1 | C | C20 | H18 | 179.5° | 180.0° |
| C | C1 | C2 | H1 | 179.2° | 180.0° |
| S | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | S | C14 | C13 | 0.1° | 0.2° |
| S | C11 | C10 | H11 | 23.8° | 30.1° |
| S | C11 | C10 | H10 | 143.9° | 150.1° |
| S | C11 | C12 | H12 | 179.7° | 179.9° |
| C11 | S | C14 | H14 | 179.9° | 179.8° |
| C14 | S | C11 | C12 | 0.2° | 0.0° |
| S | C14 | C13 | C12 | 0.1° | 0.3° |
| S | C14 | C13 | H14 | 180.0° | 180.0° |
| S | C14 | C13 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | H11 | 156.0° | 150.0° |
| C12 | C11 | C10 | H10 | 35.9° | 30.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 179.8° | 179.9° |
| CL1 | C1 | C2 | H1 | 2.3° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C14 | C13 | C12 | H12 | 179.8° | 179.8° |
| H3 | C5 | C6 | H6 | 56.8° | 54.0° |
| H3 | C5 | C6 | H5 | 63.0° | 66.5° |
| H4 | C5 | C6 | H6 | 176.2° | 174.1° |
| H4 | C5 | C6 | H5 | 56.4° | 53.6° |
| H7 | C7 | C8 | H | 54.7° | 53.5° |
| H8 | C7 | C8 | H | 174.4° | 174.2° |
| H11 | C10 | N2 | H9 | 151.5° | 120.0° |
| H10 | C10 | N2 | H9 | 31.4° | 120.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
