LLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL26 | C25 | sing | 1.74Å | 1.75Å | |
| CL24 | C23 | sing | 1.74Å | 1.78Å | |
| C25 | C23 | sing | 1.38Å | 1.35Å | Aromatic |
| C25 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| N28 | C27 | sing | 1.36Å | 1.33Å | Aromatic |
| N28 | C18 | doub | 1.31Å | 1.30Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.37Å | |
| C27 | C20 | sing | 1.41Å | 1.33Å | Aromatic |
| C18 | N17 | sing | 1.39Å | 1.43Å | |
| C18 | N19 | sing | 1.36Å | 1.32Å | Aromatic |
| C02 | N17 | sing | 1.36Å | 1.29Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | N16 | sing | 1.40Å | 1.32Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | N19 | sing | 1.38Å | 1.32Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C03 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | O12 | sing | 1.45Å | 1.41Å | |
| C04 | C05 | sing | 1.51Å | 1.56Å | |
| N16 | C14 | doub | 1.31Å | 1.31Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| O12 | C11 | sing | 1.34Å | 1.42Å | |
| C05 | C10 | doub | 1.40Å | 1.33Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.50Å | |
| C11 | O13 | doub | 1.21Å | 1.15Å | |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL26 | C25 | C23 | 116.0° | 120.1° |
| CL26 | C25 | C27 | 120.9° | 120.1° |
| CL24 | C23 | C25 | 115.3° | 119.7° |
| CL24 | C23 | C22 | 125.9° | 119.8° |
| C23 | C25 | C27 | 123.1° | 119.7° |
| C25 | C23 | C22 | 118.8° | 120.5° |
| C25 | C27 | N28 | 132.2° | 133.4° |
| C25 | C27 | C20 | 118.5° | 119.5° |
| C23 | C22 | C21 | 119.0° | 120.4° |
| C23 | C22 | H5 | 120.5° | 119.8° |
| C27 | N28 | C18 | 107.0° | 109.6° |
| N28 | C27 | C20 | 109.3° | 107.1° |
| N28 | C18 | N17 | 125.2° | 125.0° |
| N28 | C18 | N19 | 109.0° | 110.0° |
| O01 | C02 | N17 | 126.5° | 126.3° |
| O01 | C02 | C03 | 126.1° | 126.3° |
| C02 | O01 | H6 | 109.5° | 113.9° |
| C27 | C20 | C21 | 119.7° | 119.9° |
| C27 | C20 | N19 | 105.7° | 106.1° |
| N17 | C18 | N19 | 125.5° | 125.0° |
| C18 | N17 | C02 | 125.9° | 126.1° |
| C18 | N17 | N16 | 123.0° | 126.1° |
| C18 | N19 | C20 | 108.9° | 107.3° |
| C18 | N19 | H12 | 125.6° | 126.4° |
| N17 | C02 | C03 | 107.4° | 107.5° |
| C02 | N17 | N16 | 110.9° | 107.8° |
| C02 | C03 | C04 | 124.0° | 126.0° |
| C02 | C03 | C14 | 106.3° | 107.9° |
| C22 | C21 | C20 | 120.9° | 119.9° |
| C22 | C21 | H4 | 119.5° | 120.1° |
| C21 | C22 | H5 | 120.5° | 119.8° |
| N17 | N16 | C14 | 107.8° | 108.4° |
| C21 | C20 | N19 | 134.5° | 134.0° |
| C20 | C21 | H4 | 119.6° | 120.0° |
| C20 | N19 | H12 | 125.6° | 126.3° |
| C04 | C03 | C14 | 129.7° | 126.1° |
| C03 | C04 | O12 | 97.4° | 110.1° |
| C03 | C04 | C05 | 110.8° | 110.0° |
| C03 | C04 | H7 | 115.1° | 110.0° |
| C03 | C14 | N16 | 107.6° | 108.5° |
| C03 | C14 | C15 | 128.6° | 125.8° |
| O12 | C04 | C05 | 99.2° | 106.4° |
| C04 | O12 | C11 | 105.5° | 109.0° |
| O12 | C04 | H7 | 117.4° | 110.1° |
| C04 | C05 | C06 | 132.6° | 133.4° |
| C04 | C05 | C10 | 109.5° | 106.3° |
| C05 | C04 | H7 | 114.6° | 110.2° |
| N16 | C14 | C15 | 123.8° | 125.8° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.4° | 109.4° |
| C14 | C15 | H3 | 109.5° | 109.4° |
| C05 | C06 | C07 | 120.1° | 119.9° |
| C06 | C05 | C10 | 117.9° | 120.3° |
| C05 | C06 | H8 | 119.9° | 120.0° |
| C06 | C07 | C08 | 121.0° | 120.2° |
| C07 | C06 | H8 | 120.0° | 120.0° |
| C06 | C07 | H9 | 119.5° | 119.9° |
| O12 | C11 | C10 | 104.1° | 110.2° |
| O12 | C11 | O13 | 128.9° | 124.9° |
| C05 | C10 | C11 | 105.2° | 108.0° |
| C05 | C10 | C09 | 122.7° | 119.4° |
| C07 | C08 | C09 | 119.1° | 120.3° |
| C08 | C07 | H9 | 119.5° | 119.9° |
| C07 | C08 | H10 | 120.5° | 119.9° |
| C10 | C11 | O13 | 127.0° | 124.9° |
| C11 | C10 | C09 | 132.1° | 132.5° |
| C10 | C09 | C08 | 119.2° | 119.7° |
| C10 | C09 | H11 | 120.4° | 120.2° |
| C09 | C08 | H10 | 120.4° | 119.8° |
| C08 | C09 | H11 | 120.4° | 120.1° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL26 | C25 | C23 | CL24 | 2.2° | 0.0° |
| CL26 | C25 | C23 | C27 | 179.3° | 179.6° |
| CL26 | C25 | C23 | C22 | 179.4° | 180.0° |
| CL26 | C25 | C27 | N28 | 0.1° | 0.3° |
| CL26 | C25 | C27 | C20 | 179.0° | 179.7° |
| CL24 | C23 | C25 | C22 | 178.4° | 179.9° |
| CL24 | C23 | C25 | C27 | 178.4° | 179.7° |
| CL24 | C23 | C22 | C21 | 177.9° | 180.0° |
| CL24 | C23 | C22 | H5 | 2.1° | 0.0° |
| C23 | C25 | C27 | N28 | 179.2° | 180.0° |
| C23 | C25 | C27 | C20 | 0.3° | 0.7° |
| C25 | C23 | C22 | C21 | 0.3° | 0.0° |
| C25 | C23 | C22 | H5 | 179.7° | 179.9° |
| C27 | C25 | C23 | C22 | 0.1° | 0.4° |
| C25 | C27 | N28 | C20 | 178.9° | 179.4° |
| C25 | C27 | N28 | C18 | 179.2° | 179.2° |
| C25 | C27 | C20 | C21 | 1.1° | 0.6° |
| C25 | C27 | C20 | N19 | 179.3° | 179.6° |
| C23 | C22 | C21 | H5 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 1.0° | 0.1° |
| C23 | C22 | C21 | H4 | 179.0° | 180.0° |
| C27 | N28 | C18 | N17 | 176.9° | 179.9° |
| C27 | N28 | C18 | N19 | 2.9° | 0.4° |
| N28 | C27 | C20 | C21 | 179.9° | 179.9° |
| N28 | C27 | C20 | N19 | 0.3° | 0.1° |
| C18 | N28 | C27 | C20 | 1.9° | 0.2° |
| N28 | C18 | N17 | N19 | 173.0° | 179.4° |
| N28 | C18 | N17 | C02 | 4.8° | 0.6° |
| N28 | C18 | N17 | N16 | 179.9° | 179.5° |
| N28 | C18 | N19 | C20 | 2.8° | 0.4° |
| N28 | C18 | N19 | H12 | 177.2° | 179.6° |
| O01 | C02 | N17 | C18 | 4.1° | 0.3° |
| O01 | C02 | N17 | C03 | 178.4° | 179.7° |
| O01 | C02 | N17 | N16 | 179.7° | 179.7° |
| O01 | C02 | C03 | C04 | 2.8° | 0.3° |
| O01 | C02 | C03 | C14 | 179.6° | 179.7° |
| C27 | C20 | N19 | C18 | 1.5° | 0.3° |
| C27 | C20 | C21 | C22 | 1.4° | 0.2° |
| C27 | C20 | C21 | N19 | 179.5° | 179.8° |
| C27 | C20 | C21 | H4 | 178.6° | 179.7° |
| C27 | C20 | N19 | H12 | 178.5° | 179.7° |
| C18 | N17 | C02 | N16 | 175.5° | 179.9° |
| C18 | N17 | C02 | C03 | 177.5° | 179.9° |
| N17 | C18 | N19 | C20 | 176.8° | 179.9° |
| C18 | N17 | N16 | C14 | 176.8° | 179.9° |
| N17 | C18 | N19 | H12 | 3.3° | 0.1° |
| N19 | C18 | N17 | C02 | 168.2° | 180.0° |
| N19 | C18 | N17 | N16 | 6.9° | 0.1° |
| C18 | N19 | C20 | C21 | 178.0° | 179.9° |
| C18 | N19 | C20 | H12 | 180.0° | 180.0° |
| N17 | C02 | C03 | C04 | 178.8° | 180.0° |
| N17 | C02 | C03 | C14 | 2.0° | 0.0° |
| C02 | N17 | N16 | C14 | 1.1° | 0.0° |
| N17 | C02 | O01 | H6 | 180.0° | 90.0° |
| C03 | C02 | N17 | N16 | 1.9° | 0.0° |
| C02 | C03 | C04 | C14 | 176.0° | 180.0° |
| C02 | C03 | C04 | O12 | 45.3° | 43.5° |
| C02 | C03 | C04 | C05 | 148.2° | 73.4° |
| C02 | C03 | C14 | N16 | 1.4° | 0.0° |
| C02 | C03 | C14 | C15 | 179.4° | 180.0° |
| C02 | C03 | C04 | H7 | 79.7° | 165.0° |
| C03 | C02 | O01 | H6 | 1.9° | 89.7° |
| C22 | C21 | C20 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | N19 | 179.1° | 180.0° |
| N17 | N16 | C14 | C03 | 0.2° | 0.0° |
| N17 | N16 | C14 | C15 | 179.5° | 180.0° |
| C20 | C21 | C22 | H5 | 179.0° | 180.0° |
| C21 | C20 | N19 | H12 | 2.0° | 0.0° |
| N19 | C20 | C21 | H4 | 0.9° | 0.1° |
| C03 | C04 | O12 | C05 | 112.6° | 119.2° |
| C03 | C04 | O12 | H7 | 123.4° | 121.4° |
| C03 | C04 | C05 | H7 | 132.4° | 121.4° |
| C04 | C03 | C14 | N16 | 178.0° | 180.0° |
| C04 | C03 | C14 | C15 | 2.8° | 0.0° |
| C03 | C04 | C05 | C06 | 102.5° | 60.9° |
| C03 | C04 | O12 | C11 | 74.0° | 119.3° |
| C03 | C04 | C05 | C10 | 76.7° | 119.1° |
| C14 | C03 | C04 | O12 | 130.7° | 136.4° |
| C14 | C03 | C04 | C05 | 27.8° | 106.6° |
| C03 | C14 | N16 | C15 | 179.3° | 180.0° |
| C03 | C14 | C15 | H1 | 179.1° | 90.0° |
| C03 | C14 | C15 | H2 | 59.1° | 150.0° |
| C03 | C14 | C15 | H3 | 60.9° | 30.0° |
| C14 | C03 | C04 | H7 | 104.2° | 14.9° |
| O12 | C04 | C05 | H7 | 126.0° | 119.4° |
| O12 | C04 | C05 | C06 | 155.8° | 179.9° |
| O12 | C04 | C05 | C10 | 24.9° | 0.1° |
| C04 | O12 | C11 | C10 | 39.8° | 0.2° |
| C04 | O12 | C11 | O13 | 141.5° | 179.8° |
| C04 | C05 | C06 | C10 | 179.2° | 180.0° |
| C04 | C05 | C06 | C07 | 179.5° | 180.0° |
| C05 | C04 | O12 | C11 | 38.6° | 0.1° |
| C04 | C05 | C10 | C11 | 1.7° | 0.2° |
| C04 | C05 | C10 | C09 | 179.3° | 179.9° |
| C04 | C05 | C06 | H8 | 0.5° | 0.0° |
| N16 | C14 | C15 | H1 | 0.0° | 90.0° |
| N16 | C14 | C15 | H2 | 120.0° | 30.0° |
| N16 | C14 | C15 | H3 | 120.0° | 150.0° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H3 | 120.0° | 119.9° |
| C05 | C06 | C07 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.1° |
| C06 | C05 | C10 | C11 | 178.9° | 179.8° |
| C06 | C05 | C10 | C09 | 0.1° | 0.0° |
| C06 | C05 | C04 | H7 | 29.8° | 60.5° |
| C05 | C06 | C07 | H9 | 179.9° | 179.9° |
| C07 | C06 | C05 | C10 | 0.3° | 0.0° |
| C06 | C07 | C08 | H9 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.1° |
| C06 | C07 | C08 | H10 | 179.6° | 180.0° |
| O12 | C11 | C10 | C05 | 22.4° | 0.3° |
| O12 | C11 | C10 | O13 | 178.7° | 179.9° |
| O12 | C11 | C10 | C09 | 156.6° | 180.0° |
| C11 | O12 | C04 | H7 | 162.6° | 119.3° |
| C05 | C10 | C11 | C09 | 178.9° | 179.7° |
| C05 | C10 | C11 | O13 | 158.9° | 179.8° |
| C05 | C10 | C09 | C08 | 0.7° | 0.1° |
| C10 | C05 | C04 | H7 | 150.9° | 119.4° |
| C10 | C05 | C06 | H8 | 179.7° | 180.0° |
| C05 | C10 | C09 | H11 | 179.3° | 180.0° |
| C07 | C08 | C09 | C10 | 0.8° | 0.1° |
| C07 | C08 | C09 | H10 | 180.0° | 179.9° |
| C08 | C07 | C06 | H8 | 179.9° | 180.0° |
| C07 | C08 | C09 | H11 | 179.2° | 180.0° |
| C11 | C10 | C09 | C08 | 178.1° | 179.7° |
| C11 | C10 | C09 | H11 | 1.9° | 0.4° |
| O13 | C11 | C10 | C09 | 22.2° | 0.1° |
| C10 | C09 | C08 | H11 | 180.0° | 179.9° |
| C10 | C09 | C08 | H10 | 179.2° | 180.0° |
| C09 | C08 | C07 | H9 | 179.6° | 179.9° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H4 | C21 | C22 | H5 | 1.0° | 0.1° |
| H8 | C06 | C07 | H9 | 0.1° | 0.0° |
| H9 | C07 | C08 | H10 | 0.4° | 0.0° |
| H10 | C08 | C09 | H11 | 0.8° | 0.1° |
