LQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.50Å | |
| O1 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C6 | C | sing | 1.51Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C9 | N2 | sing | 1.47Å | 1.47Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N2 | C10 | sing | 1.40Å | 1.41Å | |
| N | C1 | sing | 1.46Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.75Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.69Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.69Å | Aromatic |
| C2 | C3 | doub | 1.33Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N3 | 123.2° | 121.1° |
| C19 | C20 | C21 | 118.4° | 119.3° |
| C19 | C20 | H18 | 120.8° | 120.4° |
| C20 | C19 | H17 | 118.4° | 119.5° |
| C19 | N3 | C18 | 117.3° | 121.9° |
| N3 | C19 | H17 | 118.4° | 119.4° |
| C20 | C21 | C17 | 119.5° | 118.3° |
| C21 | C20 | H18 | 120.8° | 120.3° |
| C20 | C21 | H19 | 120.2° | 120.8° |
| N3 | C18 | C17 | 123.7° | 120.6° |
| N3 | C18 | H16 | 118.1° | 119.7° |
| C21 | C17 | C18 | 117.8° | 118.9° |
| C21 | C17 | C16 | 122.6° | 120.5° |
| C17 | C21 | H19 | 120.3° | 120.9° |
| C18 | C17 | C16 | 119.5° | 120.6° |
| C17 | C18 | H16 | 118.2° | 119.7° |
| C17 | C16 | O1 | 119.7° | 120.0° |
| C17 | C16 | N1 | 118.6° | 120.0° |
| O1 | C16 | N1 | 121.7° | 120.0° |
| C16 | N1 | C7 | 126.9° | 120.9° |
| C16 | N1 | C8 | 121.3° | 120.9° |
| C7 | N1 | C8 | 111.7° | 118.3° |
| N1 | C7 | C6 | 108.7° | 108.5° |
| N1 | C7 | H8 | 109.7° | 109.6° |
| N1 | C7 | H7 | 109.7° | 109.7° |
| N1 | C8 | C9 | 109.7° | 108.5° |
| N1 | C8 | H9 | 109.4° | 109.6° |
| N1 | C8 | H10 | 109.4° | 109.6° |
| C7 | C6 | C | 106.5° | 109.5° |
| C7 | C6 | N2 | 110.7° | 109.3° |
| C7 | C6 | H | 108.5° | 109.5° |
| C6 | C7 | H8 | 109.6° | 109.6° |
| C6 | C7 | H7 | 109.7° | 109.6° |
| C8 | C9 | N2 | 111.3° | 109.3° |
| C9 | C8 | H9 | 109.4° | 109.7° |
| C9 | C8 | H10 | 109.4° | 109.6° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H11 | 109.0° | 109.5° |
| C | C6 | N2 | 112.8° | 109.5° |
| C6 | C | O | 120.2° | 120.0° |
| C6 | C | N | 115.7° | 120.0° |
| C | C6 | H | 108.7° | 109.5° |
| C6 | N2 | C9 | 110.7° | 111.3° |
| C6 | N2 | C10 | 117.5° | 111.0° |
| N2 | C6 | H | 109.5° | 109.5° |
| C9 | N2 | C10 | 113.6° | 110.9° |
| N2 | C9 | H12 | 109.0° | 109.5° |
| N2 | C9 | H11 | 109.0° | 109.5° |
| O | C | N | 124.0° | 120.0° |
| C | N | C1 | 121.8° | 120.0° |
| C | N | H1 | 119.1° | 120.0° |
| N2 | C10 | C11 | 120.7° | 120.1° |
| N2 | C10 | C15 | 119.6° | 120.1° |
| N | C1 | C2 | 109.5° | 109.5° |
| C1 | N | H1 | 119.1° | 120.0° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H3 | 109.4° | 109.5° |
| C11 | C10 | C15 | 119.6° | 119.9° |
| C10 | C11 | C12 | 119.3° | 119.9° |
| C10 | C11 | H13 | 120.4° | 120.0° |
| C10 | C15 | C14 | 120.5° | 120.0° |
| C10 | C15 | H15 | 119.7° | 120.0° |
| C11 | C12 | CL | 118.8° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C12 | C11 | H13 | 120.4° | 120.0° |
| C1 | C2 | S | 120.0° | 125.2° |
| C1 | C2 | C3 | 128.6° | 125.2° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| CL | C12 | C13 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | CL1 | 121.3° | 119.9° |
| C2 | S | C5 | 92.4° | 91.0° |
| S | C2 | C3 | 111.3° | 109.6° |
| S | C5 | C4 | 112.2° | 109.6° |
| S | C5 | H6 | 123.9° | 125.2° |
| C2 | C3 | C4 | 111.5° | 114.9° |
| C2 | C3 | H4 | 124.3° | 122.5° |
| C14 | C13 | CL1 | 118.5° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C3 | C4 | C5 | 112.7° | 114.9° |
| C3 | C4 | H5 | 123.7° | 122.5° |
| C4 | C3 | H4 | 124.3° | 122.6° |
| C5 | C4 | H5 | 123.7° | 122.5° |
| C4 | C5 | H6 | 123.9° | 125.2° |
| H8 | C7 | H7 | 109.4° | 109.7° |
| H9 | C8 | H10 | 109.4° | 109.8° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N3 | H17 | 180.0° | 179.9° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C20 | C19 | N3 | C18 | 1.3° | 0.0° |
| C19 | C20 | C21 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H19 | 179.8° | 179.9° |
| N3 | C19 | C20 | C21 | 1.2° | 0.0° |
| C19 | N3 | C18 | C17 | 0.1° | 0.0° |
| N3 | C19 | C20 | H18 | 178.8° | 180.0° |
| C19 | N3 | C18 | H16 | 180.0° | 180.0° |
| C20 | C21 | C17 | H19 | 180.0° | 179.9° |
| C20 | C21 | C17 | C18 | 1.3° | 0.0° |
| C20 | C21 | C17 | C16 | 175.6° | 180.0° |
| C21 | C20 | C19 | H17 | 178.8° | 180.0° |
| N3 | C18 | C17 | C21 | 1.2° | 0.0° |
| N3 | C18 | C17 | H16 | 180.0° | 180.0° |
| N3 | C18 | C17 | C16 | 175.8° | 180.0° |
| C18 | N3 | C19 | H17 | 178.7° | 180.0° |
| C21 | C17 | C18 | C16 | 177.0° | 180.0° |
| C21 | C17 | C16 | O1 | 106.1° | 135.3° |
| C21 | C17 | C16 | N1 | 76.8° | 44.7° |
| C17 | C21 | C20 | H18 | 179.8° | 180.0° |
| C21 | C17 | C18 | H16 | 178.8° | 179.9° |
| C18 | C17 | C16 | O1 | 70.8° | 44.8° |
| C18 | C17 | C16 | N1 | 106.4° | 135.3° |
| C18 | C17 | C21 | H19 | 178.7° | 179.9° |
| C17 | C16 | O1 | N1 | 177.1° | 180.0° |
| C17 | C16 | N1 | C7 | 3.2° | 175.8° |
| C17 | C16 | N1 | C8 | 178.3° | 4.5° |
| C16 | C17 | C21 | H19 | 4.4° | 0.1° |
| C16 | C17 | C18 | H16 | 4.2° | 0.1° |
| O1 | C16 | N1 | C7 | 173.9° | 4.2° |
| O1 | C16 | N1 | C8 | 1.2° | 175.5° |
| C16 | N1 | C7 | C8 | 175.4° | 179.7° |
| C16 | N1 | C7 | C6 | 116.3° | 129.1° |
| C16 | N1 | C8 | C9 | 116.7° | 129.0° |
| C16 | N1 | C7 | H8 | 3.5° | 9.3° |
| C16 | N1 | C7 | H7 | 123.7° | 111.2° |
| C16 | N1 | C8 | H9 | 123.3° | 111.2° |
| C16 | N1 | C8 | H10 | 3.3° | 9.4° |
| N1 | C7 | C6 | H8 | 119.9° | 119.7° |
| N1 | C7 | C6 | H7 | 119.9° | 119.8° |
| C7 | N1 | C8 | C9 | 59.0° | 51.2° |
| N1 | C7 | C6 | C | 179.6° | 173.8° |
| N1 | C7 | C6 | N2 | 57.4° | 53.9° |
| N1 | C7 | C6 | H | 62.7° | 66.2° |
| N1 | C7 | H8 | H7 | 120.3° | 120.5° |
| C7 | N1 | C8 | H9 | 61.0° | 68.5° |
| C7 | N1 | C8 | H10 | 179.1° | 170.9° |
| C8 | N1 | C7 | C6 | 59.1° | 51.2° |
| N1 | C8 | C9 | H9 | 120.1° | 119.7° |
| N1 | C8 | C9 | H10 | 120.0° | 119.7° |
| N1 | C8 | C9 | N2 | 56.7° | 53.8° |
| C8 | N1 | C7 | H8 | 179.0° | 170.9° |
| C8 | N1 | C7 | H7 | 60.8° | 68.5° |
| N1 | C8 | H9 | H10 | 119.9° | 120.5° |
| N1 | C8 | C9 | H12 | 177.0° | 173.8° |
| N1 | C8 | C9 | H11 | 63.6° | 66.1° |
| C7 | C6 | C | N2 | 121.7° | 119.9° |
| C7 | C6 | C | H | 116.8° | 120.1° |
| C7 | C6 | N2 | H | 119.6° | 120.0° |
| C7 | C6 | N2 | C9 | 56.4° | 63.2° |
| C7 | C6 | C | O | 87.4° | 119.8° |
| C7 | C6 | C | N | 89.7° | 60.1° |
| C7 | C6 | N2 | C10 | 170.7° | 172.8° |
| C6 | C7 | H8 | H7 | 120.3° | 120.5° |
| C8 | C9 | N2 | C6 | 56.2° | 63.1° |
| C8 | C9 | N2 | H12 | 120.3° | 119.9° |
| C8 | C9 | N2 | H11 | 120.3° | 120.0° |
| C8 | C9 | N2 | C10 | 169.0° | 172.7° |
| C9 | C8 | H9 | H10 | 119.9° | 120.5° |
| C8 | C9 | H12 | H11 | 119.1° | 120.1° |
| C | C6 | N2 | H | 121.1° | 120.0° |
| C | C6 | N2 | C9 | 175.7° | 176.9° |
| C6 | C | O | N | 176.8° | 179.9° |
| C | C6 | N2 | C10 | 51.5° | 52.8° |
| C6 | C | N | C1 | 172.6° | 180.0° |
| C | C6 | C7 | H8 | 59.7° | 66.5° |
| C | C6 | C7 | H7 | 60.5° | 54.0° |
| C6 | C | N | H1 | 7.4° | 0.1° |
| C6 | N2 | C9 | C10 | 134.8° | 124.1° |
| N2 | C6 | C | O | 151.0° | 0.0° |
| N2 | C6 | C | N | 31.9° | 180.0° |
| C6 | N2 | C10 | C11 | 23.0° | 53.2° |
| C6 | N2 | C10 | C15 | 157.6° | 127.0° |
| N2 | C6 | C7 | H8 | 177.3° | 173.6° |
| N2 | C6 | C7 | H7 | 62.5° | 65.9° |
| C6 | N2 | C9 | H12 | 176.5° | 177.0° |
| C6 | N2 | C9 | H11 | 64.1° | 56.8° |
| C9 | N2 | C10 | C11 | 108.5° | 71.0° |
| C9 | N2 | C10 | C15 | 70.9° | 108.8° |
| C9 | N2 | C6 | H | 63.2° | 56.9° |
| N2 | C9 | C8 | H9 | 63.4° | 65.9° |
| N2 | C9 | C8 | H10 | 176.7° | 173.5° |
| N2 | C9 | H12 | H11 | 119.2° | 120.1° |
| O | C | N | C1 | 10.4° | 0.1° |
| O | C | C6 | H | 29.4° | 120.1° |
| O | C | N | H1 | 169.6° | 180.0° |
| C | N | C1 | H1 | 180.0° | 179.9° |
| C | N | C1 | C2 | 94.3° | 180.0° |
| N | C | C6 | H | 153.5° | 60.0° |
| C | N | C1 | H2 | 25.7° | 60.0° |
| C | N | C1 | H3 | 145.7° | 60.0° |
| N2 | C10 | C11 | C15 | 179.4° | 179.8° |
| N2 | C10 | C11 | C12 | 179.8° | 179.8° |
| N2 | C10 | C15 | C14 | 179.9° | 179.8° |
| C10 | N2 | C6 | H | 69.7° | 67.2° |
| N2 | C10 | C15 | H15 | 0.1° | 0.3° |
| N2 | C10 | C11 | H13 | 0.2° | 0.2° |
| C10 | N2 | C9 | H12 | 48.7° | 52.8° |
| C10 | N2 | C9 | H11 | 70.7° | 67.3° |
| N | C1 | C2 | H2 | 120.0° | 120.0° |
| N | C1 | C2 | H3 | 120.0° | 120.0° |
| N | C1 | C2 | S | 93.7° | 90.2° |
| N | C1 | C2 | C3 | 82.9° | 89.9° |
| N | C1 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.7° | 0.0° |
| C10 | C11 | C12 | CL | 178.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C15 | H15 | 179.3° | 179.9° |
| C15 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | H13 | 179.6° | 180.0° |
| C10 | C15 | C14 | H14 | 179.9° | 180.0° |
| C11 | C12 | CL | C13 | 178.8° | 180.0° |
| C11 | C12 | C13 | C14 | 1.4° | 0.0° |
| C11 | C12 | C13 | CL1 | 176.7° | 179.9° |
| C1 | C2 | S | C3 | 177.2° | 179.9° |
| C1 | C2 | S | C5 | 176.8° | 179.9° |
| C1 | C2 | C3 | C4 | 176.6° | 180.0° |
| C2 | C1 | N | H1 | 85.7° | 0.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 3.4° | 0.1° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | CL1 | 177.1° | 179.9° |
| CL | C12 | C13 | C14 | 177.4° | 180.0° |
| CL | C12 | C13 | CL1 | 4.5° | 0.1° |
| CL | C12 | C11 | H13 | 1.8° | 0.0° |
| C12 | C13 | C14 | CL1 | 178.2° | 179.9° |
| C13 | C12 | C11 | H13 | 179.4° | 179.9° |
| C12 | C13 | C14 | H14 | 178.9° | 180.0° |
| S | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | S | C5 | C4 | 0.3° | 0.1° |
| C2 | S | C5 | H6 | 179.7° | 179.9° |
| S | C2 | C1 | H2 | 26.3° | 149.8° |
| S | C2 | C1 | H3 | 146.3° | 29.8° |
| S | C2 | C3 | H4 | 179.8° | 180.0° |
| C5 | S | C2 | C3 | 0.3° | 0.0° |
| S | C5 | C4 | C3 | 0.3° | 0.2° |
| S | C5 | C4 | H6 | 180.0° | 180.0° |
| S | C5 | C4 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C2 | C3 | C4 | H5 | 179.9° | 180.0° |
| C3 | C2 | C1 | H2 | 157.1° | 30.1° |
| C3 | C2 | C1 | H3 | 37.1° | 150.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| CL1 | C13 | C14 | H14 | 2.9° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | H6 | 179.7° | 179.8° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| H5 | C4 | C5 | H6 | 0.3° | 0.0° |
| H5 | C4 | C3 | H4 | 0.1° | 0.1° |
| H | C6 | C7 | H8 | 57.2° | 53.6° |
| H | C6 | C7 | H7 | 177.4° | 174.1° |
| H9 | C8 | C9 | H12 | 56.9° | 54.0° |
| H9 | C8 | C9 | H11 | 176.3° | 174.1° |
| H10 | C8 | C9 | H12 | 63.0° | 66.6° |
| H10 | C8 | C9 | H11 | 56.4° | 53.5° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H18 | C20 | C21 | H19 | 0.2° | 0.1° |
| H18 | C20 | C19 | H17 | 1.2° | 0.1° |
| H1 | N | C1 | H2 | 154.3° | 120.0° |
| H1 | N | C1 | H3 | 34.3° | 120.0° |
