9LL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.39Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
| O27 | C19 | doub | 1.22Å | 1.18Å | |
| C04 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | N18 | sing | 1.34Å | 1.43Å | |
| C19 | C20 | sing | 1.48Å | 1.53Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | N18 | sing | 1.47Å | 1.43Å | |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| C21 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N18 | C26 | sing | 1.47Å | 1.43Å | |
| C20 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.53Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | F06 | sing | 1.35Å | 1.36Å | |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.44Å | |
| N11 | C12 | sing | 1.39Å | 1.44Å | |
| C10 | O17 | doub | 1.21Å | 1.17Å | |
| C12 | N13 | doub | 1.30Å | 1.38Å | Aromatic |
| C12 | S16 | sing | 1.71Å | 1.61Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.33Å | 1.41Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.59Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.1° | 120.0° |
| O01 | C02 | C08 | 120.2° | 120.0° |
| C02 | O01 | H14 | 109.5° | 114.1° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C03 | C02 | C08 | 119.7° | 120.0° |
| C02 | C03 | H7 | 119.9° | 120.0° |
| C03 | C04 | C05 | 119.9° | 120.1° |
| C04 | C03 | H7 | 119.9° | 120.0° |
| C03 | C04 | H8 | 120.0° | 120.0° |
| C02 | C08 | C09 | 120.4° | 120.0° |
| C02 | C08 | C07 | 120.2° | 119.9° |
| O27 | C19 | N18 | 126.1° | 124.9° |
| O27 | C19 | C20 | 126.4° | 124.8° |
| C04 | C05 | C07 | 120.0° | 120.0° |
| C04 | C05 | F06 | 120.2° | 120.0° |
| C05 | C04 | H8 | 120.0° | 119.9° |
| N18 | C19 | C20 | 107.5° | 110.3° |
| C19 | N18 | C09 | 124.8° | 125.6° |
| C19 | N18 | C26 | 109.0° | 108.8° |
| C19 | C20 | C21 | 131.6° | 132.4° |
| C19 | C20 | C25 | 108.1° | 108.2° |
| C09 | C08 | C07 | 119.4° | 120.0° |
| C08 | C09 | N18 | 110.4° | 109.5° |
| C08 | C09 | C10 | 105.8° | 109.4° |
| C08 | C09 | H10 | 110.7° | 109.5° |
| C08 | C07 | C05 | 120.1° | 120.0° |
| C08 | C07 | H9 | 119.9° | 120.0° |
| N18 | C09 | C10 | 106.7° | 109.4° |
| C09 | N18 | C26 | 126.2° | 125.6° |
| N18 | C09 | H10 | 112.1° | 109.5° |
| C09 | C10 | N11 | 119.9° | 120.0° |
| C09 | C10 | O17 | 118.2° | 120.0° |
| C10 | C09 | H10 | 110.9° | 109.5° |
| C20 | C21 | C22 | 119.6° | 119.8° |
| C21 | C20 | C25 | 120.3° | 119.4° |
| C20 | C21 | H2 | 120.2° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.4° |
| C22 | C21 | H2 | 120.2° | 120.1° |
| C21 | C22 | H3 | 120.0° | 119.8° |
| N18 | C26 | C25 | 107.1° | 106.3° |
| N18 | C26 | H5 | 110.1° | 110.4° |
| N18 | C26 | H6 | 110.1° | 109.9° |
| C20 | C25 | C26 | 108.4° | 106.4° |
| C20 | C25 | C24 | 120.0° | 120.3° |
| C22 | C23 | C24 | 120.2° | 120.2° |
| C23 | C22 | H3 | 119.9° | 119.8° |
| C22 | C23 | H12 | 119.9° | 119.9° |
| C26 | C25 | C24 | 131.6° | 133.3° |
| C25 | C26 | H5 | 110.1° | 110.1° |
| C25 | C26 | H6 | 110.0° | 110.1° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C25 | C24 | H4 | 120.1° | 120.0° |
| C07 | C05 | F06 | 119.8° | 120.0° |
| C05 | C07 | H9 | 120.0° | 120.0° |
| C23 | C24 | H4 | 120.1° | 120.0° |
| C24 | C23 | H12 | 119.9° | 119.9° |
| C10 | N11 | C12 | 120.3° | 120.0° |
| N11 | C10 | O17 | 121.9° | 120.0° |
| C10 | N11 | H13 | 119.8° | 120.0° |
| N11 | C12 | N13 | 124.7° | 124.9° |
| N11 | C12 | S16 | 125.1° | 125.0° |
| C12 | N11 | H13 | 119.8° | 120.0° |
| N13 | C12 | S16 | 110.2° | 110.1° |
| C12 | N13 | C14 | 110.6° | 116.9° |
| C12 | S16 | C15 | 99.2° | 90.4° |
| N13 | C14 | C15 | 110.1° | 114.5° |
| N13 | C14 | H11 | 124.9° | 122.7° |
| C14 | C15 | S16 | 109.8° | 108.1° |
| C14 | C15 | H1 | 125.1° | 126.0° |
| C15 | C14 | H11 | 125.0° | 122.7° |
| S16 | C15 | H1 | 125.1° | 126.0° |
| H5 | C26 | H6 | 109.4° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C08 | 179.8° | 179.7° |
| O01 | C02 | C03 | C04 | 180.0° | 179.7° |
| O01 | C02 | C08 | C09 | 0.9° | 0.3° |
| O01 | C02 | C08 | C07 | 179.7° | 179.7° |
| O01 | C02 | C03 | H7 | 0.0° | 0.3° |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C08 | C09 | 179.4° | 180.0° |
| C03 | C02 | C08 | C07 | 0.5° | 0.0° |
| C02 | C03 | C04 | H8 | 179.8° | 180.0° |
| C03 | C02 | O01 | H14 | 180.0° | 84.7° |
| C04 | C03 | C02 | C08 | 0.2° | 0.0° |
| C03 | C04 | C05 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 0.1° | 0.0° |
| C03 | C04 | C05 | F06 | 180.0° | 180.0° |
| C02 | C08 | C09 | C07 | 178.8° | 180.0° |
| C02 | C08 | C09 | N18 | 80.4° | 75.5° |
| C02 | C08 | C09 | C10 | 164.5° | 164.5° |
| C02 | C08 | C07 | C05 | 0.5° | 0.0° |
| C08 | C02 | C03 | H7 | 179.8° | 180.0° |
| C02 | C08 | C07 | H9 | 179.5° | 179.9° |
| C02 | C08 | C09 | H10 | 44.3° | 44.5° |
| C08 | C02 | O01 | H14 | 0.2° | 95.0° |
| O27 | C19 | N18 | C20 | 179.9° | 179.9° |
| O27 | C19 | N18 | C09 | 0.3° | 0.1° |
| O27 | C19 | C20 | C21 | 0.1° | 0.3° |
| O27 | C19 | N18 | C26 | 179.9° | 179.8° |
| O27 | C19 | C20 | C25 | 180.0° | 180.0° |
| C04 | C05 | C07 | C08 | 0.2° | 0.0° |
| C04 | C05 | C07 | F06 | 179.9° | 180.0° |
| C05 | C04 | C03 | H7 | 179.9° | 180.0° |
| C04 | C05 | C07 | H9 | 179.8° | 180.0° |
| C19 | N18 | C09 | C08 | 159.9° | 54.6° |
| C19 | N18 | C09 | C26 | 179.5° | 179.7° |
| C19 | N18 | C09 | C10 | 85.6° | 65.4° |
| N18 | C19 | C20 | C21 | 179.9° | 179.7° |
| N18 | C19 | C20 | C25 | 0.2° | 0.0° |
| C19 | N18 | C26 | C25 | 0.3° | 0.4° |
| C19 | N18 | C26 | H5 | 119.9° | 119.0° |
| C19 | N18 | C26 | H6 | 119.4° | 119.5° |
| C19 | N18 | C09 | H10 | 35.9° | 174.6° |
| C20 | C19 | N18 | C09 | 179.9° | 180.0° |
| C19 | C20 | C21 | C25 | 179.9° | 179.7° |
| C19 | C20 | C21 | C22 | 179.9° | 179.7° |
| C20 | C19 | N18 | C26 | 0.3° | 0.3° |
| C19 | C20 | C25 | C26 | 0.0° | 0.2° |
| C19 | C20 | C25 | C24 | 180.0° | 179.8° |
| C19 | C20 | C21 | H2 | 0.1° | 0.3° |
| C08 | C09 | N18 | C10 | 114.5° | 120.0° |
| C08 | C09 | N18 | H10 | 124.0° | 120.0° |
| C08 | C09 | C10 | H10 | 120.1° | 120.0° |
| C08 | C09 | N18 | C26 | 20.6° | 125.1° |
| C09 | C08 | C07 | C05 | 179.4° | 180.0° |
| C08 | C09 | C10 | N11 | 106.4° | 76.4° |
| C08 | C09 | C10 | O17 | 72.6° | 103.9° |
| C09 | C08 | C07 | H9 | 0.6° | 0.1° |
| C07 | C08 | C09 | N18 | 100.8° | 104.4° |
| C07 | C08 | C09 | C10 | 14.3° | 15.5° |
| C08 | C07 | C05 | H9 | 180.0° | 179.9° |
| C08 | C07 | C05 | F06 | 179.7° | 180.0° |
| C07 | C08 | C09 | H10 | 134.5° | 135.6° |
| N18 | C09 | C10 | H10 | 122.3° | 120.0° |
| C09 | N18 | C26 | C25 | 179.9° | 179.9° |
| N18 | C09 | C10 | N11 | 136.1° | 163.6° |
| N18 | C09 | C10 | O17 | 44.9° | 16.1° |
| C09 | N18 | C26 | H5 | 60.5° | 60.7° |
| C09 | N18 | C26 | H6 | 60.2° | 60.8° |
| C10 | C09 | N18 | C26 | 94.0° | 115.0° |
| C09 | C10 | N11 | O17 | 179.0° | 179.6° |
| C09 | C10 | N11 | C12 | 178.7° | 175.4° |
| C09 | C10 | N11 | H13 | 1.3° | 4.6° |
| C20 | C21 | C22 | H2 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C25 | C26 | 179.9° | 179.9° |
| C21 | C20 | C25 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | H3 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.1° | 0.0° |
| C21 | C22 | C23 | H3 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| N18 | C26 | C25 | C20 | 0.1° | 0.3° |
| N18 | C26 | C25 | H5 | 119.7° | 119.6° |
| N18 | C26 | C25 | H6 | 119.6° | 118.9° |
| N18 | C26 | C25 | C24 | 179.9° | 179.6° |
| N18 | C26 | H5 | H6 | 121.1° | 121.5° |
| C26 | N18 | C09 | H10 | 144.5° | 5.1° |
| C20 | C25 | C26 | C24 | 180.0° | 180.0° |
| C20 | C25 | C24 | C23 | 0.0° | 0.0° |
| C25 | C20 | C21 | H2 | 179.9° | 180.0° |
| C20 | C25 | C24 | H4 | 179.9° | 180.0° |
| C20 | C25 | C26 | H5 | 119.8° | 119.2° |
| C20 | C25 | C26 | H6 | 119.5° | 119.3° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | H2 | 180.0° | 180.0° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 179.9° | 179.9° |
| C26 | C25 | C24 | H4 | 0.1° | 0.1° |
| C25 | C26 | H5 | H6 | 121.1° | 121.5° |
| C25 | C24 | C23 | H4 | 180.0° | 180.0° |
| C24 | C25 | C26 | H5 | 60.2° | 60.8° |
| C24 | C25 | C26 | H6 | 60.5° | 60.7° |
| C25 | C24 | C23 | H12 | 180.0° | 180.0° |
| C07 | C05 | C04 | H8 | 179.8° | 180.0° |
| F06 | C05 | C04 | H8 | 0.1° | 0.0° |
| F06 | C05 | C07 | H9 | 0.3° | 0.0° |
| C24 | C23 | C22 | H3 | 180.0° | 180.0° |
| C10 | N11 | C12 | H13 | 180.0° | 180.0° |
| C10 | N11 | C12 | N13 | 162.7° | 180.0° |
| C10 | N11 | C12 | S16 | 19.3° | 0.3° |
| N11 | C10 | C09 | H10 | 13.8° | 43.6° |
| C12 | N11 | C10 | O17 | 0.3° | 5.0° |
| N11 | C12 | N13 | S16 | 178.3° | 179.7° |
| N11 | C12 | N13 | C14 | 179.0° | 180.0° |
| N11 | C12 | S16 | C15 | 179.0° | 179.9° |
| O17 | C10 | C09 | H10 | 167.2° | 136.1° |
| O17 | C10 | N11 | H13 | 179.7° | 175.1° |
| C12 | N13 | C14 | C15 | 0.4° | 0.0° |
| N13 | C12 | S16 | C15 | 0.7° | 0.4° |
| C12 | N13 | C14 | H11 | 179.6° | 179.9° |
| N13 | C12 | N11 | H13 | 17.3° | 0.0° |
| S16 | C12 | N13 | C14 | 0.7° | 0.3° |
| C12 | S16 | C15 | C14 | 0.4° | 0.4° |
| C12 | S16 | C15 | H1 | 179.6° | 179.9° |
| S16 | C12 | N11 | H13 | 160.8° | 179.7° |
| N13 | C14 | C15 | H11 | 180.0° | 179.9° |
| N13 | C14 | C15 | S16 | 0.1° | 0.3° |
| N13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C15 | S16 | H1 | 180.0° | 179.7° |
| S16 | C15 | C14 | H11 | 179.9° | 179.8° |
| H1 | C15 | C14 | H11 | 0.1° | 0.1° |
| H2 | C21 | C22 | H3 | 0.0° | 0.0° |
| H3 | C22 | C23 | H12 | 0.0° | 0.1° |
| H4 | C24 | C23 | H12 | 0.0° | 0.0° |
| H7 | C03 | C04 | H8 | 0.2° | 0.0° |
