MLV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| F26 | C13 | sing | 1.35Å | 1.46Å | |
| C20 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C12 | sing | 1.48Å | 1.42Å | |
| O19 | C10 | doub | 1.22Å | 1.24Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.42Å | |
| C10 | N09 | sing | 1.35Å | 1.35Å | |
| C11 | C14 | doub | 1.40Å | 1.45Å | Aromatic |
| N08 | N09 | sing | 1.40Å | 1.46Å | |
| N08 | S07 | sing | 1.66Å | 1.75Å | |
| O17 | S07 | doub | 1.42Å | 1.44Å | |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| S07 | O18 | doub | 1.42Å | 1.53Å | |
| S07 | C06 | sing | 1.76Å | 1.83Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å | |
| N08 | H10 | sing | 0.97Å | 1.00Å | |
| C01 | H11 | sing | 1.08Å | 1.08Å | |
| C02 | H12 | sing | 1.08Å | 1.08Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C25 | C24 | 120.8° | 120.1° |
| C25 | C21 | C22 | 118.7° | 120.2° |
| C25 | C21 | H4 | 120.6° | 119.9° |
| C21 | C25 | H7 | 119.6° | 119.9° |
| C25 | C24 | C20 | 121.2° | 119.9° |
| C24 | C25 | H7 | 119.6° | 119.9° |
| C25 | C24 | H8 | 119.4° | 120.1° |
| C21 | C22 | C23 | 118.8° | 120.1° |
| C22 | C21 | H4 | 120.6° | 119.9° |
| C21 | C22 | H5 | 120.6° | 119.9° |
| C24 | C20 | C23 | 116.9° | 119.8° |
| C24 | C20 | C12 | 122.9° | 120.1° |
| C20 | C24 | H8 | 119.4° | 120.0° |
| C22 | C23 | C20 | 123.2° | 119.9° |
| C23 | C22 | H5 | 120.6° | 119.9° |
| C22 | C23 | H6 | 118.4° | 120.1° |
| F26 | C13 | C12 | 118.1° | 120.2° |
| F26 | C13 | C11 | 116.8° | 120.2° |
| C23 | C20 | C12 | 120.1° | 120.1° |
| C20 | C23 | H6 | 118.4° | 120.1° |
| C20 | C12 | C13 | 122.7° | 120.0° |
| C20 | C12 | C16 | 120.5° | 120.1° |
| O19 | C10 | C11 | 123.4° | 120.0° |
| O19 | C10 | N09 | 122.5° | 120.0° |
| C12 | C13 | C11 | 125.0° | 119.6° |
| C13 | C12 | C16 | 116.8° | 119.9° |
| C13 | C11 | C10 | 120.5° | 120.1° |
| C13 | C11 | C14 | 121.0° | 119.8° |
| C12 | C16 | C15 | 116.5° | 120.2° |
| C12 | C16 | H3 | 121.7° | 119.9° |
| C11 | C10 | N09 | 113.8° | 120.0° |
| C10 | C11 | C14 | 118.5° | 120.1° |
| C10 | N09 | N08 | 117.7° | 120.0° |
| C10 | N09 | H9 | 121.2° | 120.0° |
| C11 | C14 | C15 | 113.5° | 120.1° |
| C11 | C14 | H1 | 123.3° | 120.0° |
| N09 | N08 | S07 | 113.8° | 120.0° |
| N08 | N09 | H9 | 121.1° | 120.1° |
| N09 | N08 | H10 | 108.4° | 120.0° |
| N08 | S07 | O17 | 110.3° | 106.4° |
| N08 | S07 | O18 | 115.6° | 106.4° |
| N08 | S07 | C06 | 109.3° | 107.2° |
| S07 | N08 | H10 | 108.4° | 120.0° |
| O17 | S07 | O18 | 112.8° | 123.1° |
| O17 | S07 | C06 | 106.4° | 106.4° |
| C16 | C15 | C14 | 127.0° | 120.4° |
| C16 | C15 | H2 | 116.5° | 119.8° |
| C15 | C16 | H3 | 121.7° | 119.9° |
| O18 | S07 | C06 | 101.8° | 106.4° |
| S07 | C06 | C05 | 114.4° | 120.0° |
| S07 | C06 | C01 | 118.0° | 120.0° |
| C15 | C14 | H1 | 123.2° | 119.9° |
| C14 | C15 | H2 | 116.5° | 119.8° |
| C05 | C06 | C01 | 127.6° | 120.0° |
| C06 | C05 | C04 | 113.4° | 120.0° |
| C06 | C05 | H15 | 123.3° | 120.0° |
| C06 | C01 | C02 | 118.5° | 120.0° |
| C06 | C01 | H11 | 120.8° | 120.0° |
| C05 | C04 | C03 | 120.2° | 120.0° |
| C05 | C04 | H14 | 119.9° | 120.0° |
| C04 | C05 | H15 | 123.3° | 120.0° |
| C01 | C02 | C03 | 115.7° | 120.0° |
| C02 | C01 | H11 | 120.8° | 119.9° |
| C01 | C02 | H12 | 122.1° | 120.1° |
| C04 | C03 | C02 | 124.2° | 120.0° |
| C04 | C03 | H13 | 117.9° | 120.0° |
| C03 | C04 | H14 | 119.9° | 120.0° |
| C03 | C02 | H12 | 122.1° | 120.0° |
| C02 | C03 | H13 | 117.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C25 | C24 | H7 | 180.0° | 179.1° |
| C25 | C21 | C22 | H4 | 180.0° | 179.5° |
| C21 | C25 | C24 | C20 | 4.7° | 0.6° |
| C25 | C21 | C22 | C23 | 4.6° | 0.5° |
| C25 | C21 | C22 | H5 | 175.4° | 180.0° |
| C21 | C25 | C24 | H8 | 175.3° | 179.5° |
| C24 | C25 | C21 | C22 | 0.9° | 0.8° |
| C25 | C24 | C20 | H8 | 180.0° | 180.0° |
| C25 | C24 | C20 | C23 | 2.7° | 0.0° |
| C25 | C24 | C20 | C12 | 178.8° | 179.7° |
| C24 | C25 | C21 | H4 | 179.1° | 179.7° |
| C21 | C22 | C23 | H5 | 180.0° | 179.5° |
| C21 | C22 | C23 | C20 | 6.8° | 0.0° |
| C21 | C22 | C23 | H6 | 173.2° | 180.0° |
| C22 | C21 | C25 | H7 | 179.1° | 180.0° |
| C24 | C20 | C23 | C22 | 3.0° | 0.3° |
| C24 | C20 | C23 | C12 | 178.5° | 179.7° |
| C24 | C20 | C12 | C13 | 41.5° | 50.1° |
| C24 | C20 | C12 | C16 | 141.1° | 129.7° |
| C24 | C20 | C23 | H6 | 177.0° | 179.8° |
| C20 | C24 | C25 | H7 | 175.3° | 179.7° |
| C22 | C23 | C20 | H6 | 180.0° | 179.9° |
| C22 | C23 | C20 | C12 | 175.4° | 180.0° |
| C23 | C22 | C21 | H4 | 175.4° | 180.0° |
| F26 | C13 | C12 | C20 | 4.4° | 0.2° |
| F26 | C13 | C12 | C11 | 176.8° | 180.0° |
| F26 | C13 | C12 | C16 | 178.2° | 180.0° |
| F26 | C13 | C11 | C10 | 1.1° | 0.0° |
| F26 | C13 | C11 | C14 | 179.9° | 179.8° |
| C23 | C20 | C12 | C13 | 136.9° | 130.2° |
| C23 | C20 | C12 | C16 | 40.5° | 49.9° |
| C20 | C23 | C22 | H5 | 173.2° | 179.4° |
| C23 | C20 | C24 | H8 | 177.2° | 180.0° |
| C20 | C12 | C13 | C16 | 177.4° | 179.9° |
| C20 | C12 | C13 | C11 | 178.8° | 179.8° |
| C20 | C12 | C16 | C15 | 176.8° | 180.0° |
| C20 | C12 | C16 | H3 | 3.2° | 0.1° |
| C12 | C20 | C23 | H6 | 4.5° | 0.1° |
| C12 | C20 | C24 | H8 | 1.2° | 0.3° |
| O19 | C10 | C11 | C13 | 51.3° | 0.6° |
| O19 | C10 | C11 | N09 | 173.5° | 179.7° |
| O19 | C10 | C11 | C14 | 129.8° | 179.7° |
| O19 | C10 | N09 | N08 | 9.4° | 0.2° |
| O19 | C10 | N09 | H9 | 170.7° | 179.7° |
| C12 | C13 | C11 | C10 | 177.9° | 180.0° |
| C12 | C13 | C11 | C14 | 3.3° | 0.2° |
| C13 | C12 | C16 | C15 | 0.7° | 0.1° |
| C13 | C12 | C16 | H3 | 179.3° | 180.0° |
| C11 | C13 | C12 | C16 | 1.4° | 0.1° |
| C13 | C11 | C10 | C14 | 178.8° | 179.8° |
| C13 | C11 | C10 | N09 | 135.2° | 179.7° |
| C13 | C11 | C14 | C15 | 2.7° | 0.2° |
| C13 | C11 | C14 | H1 | 177.3° | 179.7° |
| C12 | C16 | C15 | H3 | 180.0° | 179.9° |
| C12 | C16 | C15 | C14 | 1.0° | 0.2° |
| C12 | C16 | C15 | H2 | 178.9° | 179.8° |
| C11 | C10 | N09 | N08 | 177.1° | 180.0° |
| C10 | C11 | C14 | C15 | 178.4° | 180.0° |
| C10 | C11 | C14 | H1 | 1.5° | 0.0° |
| C11 | C10 | N09 | H9 | 2.9° | 0.0° |
| N09 | C10 | C11 | C14 | 43.6° | 0.1° |
| C10 | N09 | N08 | H9 | 180.0° | 179.9° |
| C10 | N09 | N08 | S07 | 102.4° | 125.0° |
| C10 | N09 | N08 | H10 | 137.0° | 55.1° |
| C11 | C14 | C15 | C16 | 0.7° | 0.0° |
| C11 | C14 | C15 | H1 | 180.0° | 179.9° |
| C11 | C14 | C15 | H2 | 179.4° | 179.9° |
| N09 | N08 | S07 | H10 | 120.6° | 179.9° |
| N09 | N08 | S07 | O17 | 170.3° | 173.5° |
| N09 | N08 | S07 | O18 | 40.9° | 53.6° |
| N09 | N08 | S07 | C06 | 73.1° | 59.9° |
| N08 | S07 | O17 | O18 | 130.8° | 123.0° |
| N08 | S07 | O17 | C06 | 118.4° | 114.1° |
| N08 | S07 | O18 | C06 | 118.3° | 114.1° |
| N08 | S07 | C06 | C05 | 113.8° | 90.0° |
| N08 | S07 | C06 | C01 | 65.5° | 89.7° |
| S07 | N08 | N09 | H9 | 77.6° | 54.9° |
| O17 | S07 | O18 | C06 | 113.6° | 122.9° |
| O17 | S07 | C06 | C05 | 5.3° | 23.5° |
| O17 | S07 | C06 | C01 | 175.4° | 156.7° |
| O17 | S07 | N08 | H10 | 69.1° | 6.4° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | H1 | 179.4° | 179.9° |
| O18 | S07 | C06 | C05 | 123.6° | 156.4° |
| O18 | S07 | C06 | C01 | 57.1° | 23.8° |
| O18 | S07 | N08 | H10 | 161.6° | 126.5° |
| S07 | C06 | C05 | C01 | 179.2° | 179.8° |
| S07 | C06 | C05 | C04 | 178.6° | 179.8° |
| S07 | C06 | C01 | C02 | 177.9° | 180.0° |
| C06 | S07 | N08 | H10 | 47.6° | 119.9° |
| S07 | C06 | C01 | H11 | 2.1° | 0.0° |
| S07 | C06 | C05 | H15 | 1.4° | 0.0° |
| C14 | C15 | C16 | H3 | 179.0° | 180.0° |
| C06 | C05 | C04 | H15 | 180.0° | 179.8° |
| C05 | C06 | C01 | C02 | 2.8° | 0.2° |
| C06 | C05 | C04 | C03 | 0.1° | 0.5° |
| C05 | C06 | C01 | H11 | 177.1° | 179.7° |
| C06 | C05 | C04 | H14 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.6° | 0.5° |
| C06 | C01 | C02 | H11 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 6.5° | 0.0° |
| C06 | C01 | C02 | H12 | 173.5° | 180.0° |
| C01 | C06 | C05 | H15 | 179.4° | 179.7° |
| C05 | C04 | C03 | H14 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 4.2° | 0.2° |
| C05 | C04 | C03 | H13 | 175.8° | 179.8° |
| C01 | C02 | C03 | C04 | 7.5° | 0.0° |
| C01 | C02 | C03 | H12 | 180.0° | 179.9° |
| C01 | C02 | C03 | H13 | 172.5° | 180.0° |
| C04 | C03 | C02 | H13 | 180.0° | 180.0° |
| C04 | C03 | C02 | H12 | 172.6° | 180.0° |
| C03 | C04 | C05 | H15 | 179.9° | 179.7° |
| C03 | C02 | C01 | H11 | 173.5° | 180.0° |
| C02 | C03 | C04 | H14 | 175.8° | 180.0° |
| H1 | C14 | C15 | H2 | 0.6° | 0.0° |
| H2 | C15 | C16 | H3 | 1.1° | 0.1° |
| H4 | C21 | C22 | H5 | 4.7° | 0.5° |
| H4 | C21 | C25 | H7 | 0.9° | 0.6° |
| H5 | C22 | C23 | H6 | 6.8° | 0.5° |
| H7 | C25 | C24 | H8 | 4.7° | 0.3° |
| H9 | N09 | N08 | H10 | 43.0° | 125.0° |
| H11 | C01 | C02 | H12 | 6.5° | 0.1° |
| H12 | C02 | C03 | H13 | 7.5° | 0.0° |
| H13 | C03 | C04 | H14 | 4.2° | 0.0° |
| H14 | C04 | C05 | H15 | 0.1° | 0.0° |
