ID5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | O15 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | F9 | sing | 1.35Å | 1.35Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C11 | sing | 1.47Å | 1.50Å | |
| F8 | C25 | sing | 1.35Å | 1.35Å | |
| C11 | O16 | doub | 1.22Å | 1.25Å | |
| C11 | N36 | sing | 1.35Å | 1.40Å | |
| C13 | C18 | sing | 1.51Å | 1.51Å | |
| C13 | N21 | doub | 1.30Å | 1.33Å | Aromatic |
| C13 | S22 | sing | 1.74Å | 1.73Å | Aromatic |
| F14 | C27 | sing | 1.35Å | 1.36Å | |
| O15 | C20 | sing | 1.43Å | 1.43Å | |
| C18 | N36 | sing | 1.46Å | 1.44Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C20 | C32 | sing | 1.51Å | 1.52Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| N21 | C26 | sing | 1.35Å | 1.40Å | Aromatic |
| S22 | C24 | sing | 1.78Å | 1.69Å | Aromatic |
| F23 | C29 | sing | 1.35Å | 1.33Å | |
| C24 | C26 | doub | 1.41Å | 1.46Å | Aromatic |
| C24 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C28 | sing | 1.39Å | 1.44Å | Aromatic |
| C25 | C29 | doub | 1.37Å | 1.43Å | Aromatic |
| C26 | C29 | sing | 1.41Å | 1.44Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C32 | O33 | sing | 1.34Å | 1.23Å | |
| C32 | O34 | doub | 1.21Å | 1.35Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| N36 | H36 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C5 | 119.6° | 120.1° |
| C4 | C2 | H2 | 120.8° | 120.0° |
| C2 | C4 | C7 | 120.9° | 119.7° |
| C2 | C4 | O15 | 123.7° | 120.1° |
| C5 | C2 | H2 | 119.5° | 119.9° |
| C2 | C5 | C6 | 120.6° | 120.3° |
| C2 | C5 | F9 | 118.1° | 119.8° |
| C6 | C3 | C7 | 121.5° | 120.0° |
| C6 | C3 | H3 | 118.9° | 120.1° |
| C3 | C6 | C5 | 119.3° | 120.3° |
| C3 | C6 | H6 | 119.8° | 119.9° |
| C7 | C3 | H3 | 119.6° | 120.0° |
| C3 | C7 | C4 | 118.1° | 119.7° |
| C3 | C7 | C11 | 117.8° | 120.2° |
| C7 | C4 | O15 | 115.4° | 120.1° |
| C4 | C7 | C11 | 124.2° | 120.2° |
| C4 | O15 | C20 | 119.7° | 106.8° |
| C6 | C5 | F9 | 121.3° | 119.8° |
| C5 | C6 | H6 | 120.9° | 119.8° |
| C7 | C11 | O16 | 121.1° | 120.0° |
| C7 | C11 | N36 | 117.6° | 120.0° |
| F8 | C25 | C28 | 119.3° | 119.2° |
| F8 | C25 | C29 | 119.6° | 119.3° |
| O16 | C11 | N36 | 121.3° | 120.0° |
| C11 | N36 | C18 | 122.4° | 120.0° |
| C11 | N36 | H36 | 117.2° | 120.0° |
| C18 | C13 | N21 | 123.4° | 128.4° |
| C18 | C13 | S22 | 120.5° | 128.3° |
| C13 | C18 | N36 | 114.1° | 109.4° |
| C13 | C18 | H181 | 110.5° | 109.5° |
| C13 | C18 | H182 | 110.5° | 109.5° |
| N21 | C13 | S22 | 116.1° | 103.3° |
| C13 | N21 | C26 | 109.4° | 122.5° |
| C13 | S22 | C24 | 91.0° | 97.6° |
| F14 | C27 | C24 | 120.2° | 120.2° |
| F14 | C27 | C28 | 119.7° | 120.2° |
| O15 | C20 | C32 | 108.7° | 109.4° |
| O15 | C20 | H201 | 112.5° | 109.5° |
| O15 | C20 | H202 | 112.5° | 109.4° |
| N36 | C18 | H181 | 110.5° | 109.4° |
| N36 | C18 | H182 | 110.5° | 109.5° |
| C18 | N36 | H36 | 120.4° | 120.0° |
| H181 | C18 | H182 | 99.7° | 109.5° |
| C32 | C20 | H201 | 112.5° | 109.5° |
| C32 | C20 | H202 | 112.5° | 109.4° |
| C20 | C32 | O33 | 131.3° | 119.9° |
| C20 | C32 | O34 | 111.0° | 120.0° |
| H201 | C20 | H202 | 98.0° | 109.5° |
| N21 | C26 | C24 | 114.3° | 114.5° |
| N21 | C26 | C29 | 125.1° | 129.0° |
| S22 | C24 | C26 | 109.2° | 102.1° |
| S22 | C24 | C27 | 131.4° | 135.3° |
| F23 | C29 | C25 | 120.4° | 119.7° |
| F23 | C29 | C26 | 121.0° | 119.7° |
| C26 | C24 | C27 | 119.4° | 122.6° |
| C24 | C26 | C29 | 120.6° | 116.5° |
| C24 | C27 | C28 | 120.1° | 119.5° |
| C28 | C25 | C29 | 121.1° | 121.5° |
| C25 | C28 | C27 | 120.2° | 119.4° |
| C25 | C28 | H28 | 120.5° | 120.3° |
| C25 | C29 | C26 | 118.6° | 120.5° |
| C27 | C28 | H28 | 119.2° | 120.3° |
| O33 | C32 | O34 | 117.7° | 120.0° |
| C32 | O33 | H33 | 131.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C5 | H2 | 180.0° | 179.9° |
| C2 | C4 | C7 | C3 | 0.1° | 0.6° |
| C2 | C4 | C7 | O15 | 180.0° | 179.6° |
| C4 | C2 | C5 | C6 | 0.1° | 0.1° |
| C4 | C2 | C5 | F9 | 180.0° | 179.9° |
| C2 | C4 | C7 | C11 | 180.0° | 179.9° |
| C2 | C4 | O15 | C20 | 20.0° | 0.1° |
| C2 | C5 | C6 | C3 | 0.0° | 0.0° |
| C5 | C2 | C4 | C7 | 0.1° | 0.4° |
| C5 | C2 | C4 | O15 | 179.9° | 180.0° |
| C2 | C5 | C6 | F9 | 179.9° | 180.0° |
| C2 | C5 | C6 | H6 | 180.0° | 180.0° |
| H2 | C2 | C4 | C7 | 179.9° | 179.8° |
| H2 | C2 | C4 | O15 | 0.2° | 0.1° |
| H2 | C2 | C5 | C6 | 179.9° | 180.0° |
| H2 | C2 | C5 | F9 | 0.0° | 0.0° |
| C6 | C3 | C7 | H3 | 180.0° | 179.8° |
| C6 | C3 | C7 | C4 | 0.0° | 0.5° |
| C3 | C6 | C5 | H6 | 180.0° | 179.9° |
| C3 | C6 | C5 | F9 | 179.9° | 180.0° |
| C6 | C3 | C7 | C11 | 179.9° | 180.0° |
| C3 | C7 | C4 | C11 | 179.9° | 179.5° |
| C3 | C7 | C4 | O15 | 179.9° | 179.8° |
| C7 | C3 | C6 | C5 | 0.1° | 0.2° |
| C7 | C3 | C6 | H6 | 179.9° | 179.8° |
| C3 | C7 | C11 | O16 | 20.8° | 180.0° |
| C3 | C7 | C11 | N36 | 159.4° | 0.0° |
| H3 | C3 | C7 | C4 | 180.0° | 179.7° |
| H3 | C3 | C6 | C5 | 180.0° | 180.0° |
| H3 | C3 | C6 | H6 | 0.0° | 0.0° |
| H3 | C3 | C7 | C11 | 0.1° | 0.2° |
| C4 | C7 | C11 | O16 | 159.3° | 0.5° |
| C4 | C7 | C11 | N36 | 20.5° | 179.6° |
| C7 | C4 | O15 | C20 | 160.0° | 179.7° |
| O15 | C4 | C7 | C11 | 0.0° | 0.3° |
| C4 | O15 | C20 | C32 | 73.7° | 180.0° |
| C4 | O15 | C20 | H201 | 161.1° | 60.0° |
| C4 | O15 | C20 | H202 | 51.6° | 60.1° |
| F9 | C5 | C6 | H6 | 0.1° | 0.0° |
| C7 | C11 | O16 | N36 | 179.8° | 180.0° |
| C7 | C11 | N36 | C18 | 167.3° | 180.0° |
| C7 | C11 | N36 | H36 | 12.7° | 0.1° |
| F8 | C25 | C29 | F23 | 0.0° | 0.1° |
| F8 | C25 | C28 | C29 | 180.0° | 180.0° |
| F8 | C25 | C29 | C26 | 180.0° | 180.0° |
| F8 | C25 | C28 | C27 | 180.0° | 180.0° |
| F8 | C25 | C28 | H28 | 0.0° | 0.0° |
| O16 | C11 | N36 | C18 | 12.9° | 0.1° |
| O16 | C11 | N36 | H36 | 167.1° | 179.9° |
| C11 | N36 | C18 | C13 | 88.4° | 180.0° |
| C11 | N36 | C18 | H36 | 180.0° | 179.8° |
| C11 | N36 | C18 | H181 | 146.3° | 60.1° |
| C11 | N36 | C18 | H182 | 36.9° | 59.9° |
| C18 | C13 | N21 | S22 | 180.0° | 179.8° |
| C13 | C18 | N36 | H181 | 125.3° | 120.0° |
| C13 | C18 | N36 | H182 | 125.3° | 120.0° |
| C13 | C18 | H181 | H182 | 116.4° | 120.1° |
| C18 | C13 | N21 | C26 | 180.0° | 179.8° |
| C18 | C13 | S22 | C24 | 180.0° | 180.0° |
| C13 | C18 | N36 | H36 | 91.6° | 0.1° |
| N21 | C13 | C18 | N36 | 168.0° | 89.7° |
| N21 | C13 | C18 | H181 | 42.7° | 30.3° |
| N21 | C13 | C18 | H182 | 66.8° | 150.3° |
| N21 | C13 | S22 | C24 | 0.1° | 0.2° |
| C13 | N21 | C26 | C24 | 0.0° | 0.4° |
| C13 | N21 | C26 | C29 | 180.0° | 179.8° |
| S22 | C13 | C18 | N36 | 12.0° | 90.1° |
| S22 | C13 | C18 | H181 | 137.3° | 150.0° |
| S22 | C13 | C18 | H182 | 113.3° | 30.0° |
| S22 | C13 | N21 | C26 | 0.0° | 0.4° |
| C13 | S22 | C24 | C26 | 0.1° | 0.0° |
| C13 | S22 | C24 | C27 | 179.9° | 180.0° |
| F14 | C27 | C24 | S22 | 0.1° | 0.0° |
| F14 | C27 | C24 | C26 | 180.0° | 180.0° |
| F14 | C27 | C24 | C28 | 179.9° | 180.0° |
| F14 | C27 | C28 | C25 | 180.0° | 180.0° |
| F14 | C27 | C28 | H28 | 0.0° | 0.0° |
| O15 | C20 | C32 | H201 | 125.2° | 120.0° |
| O15 | C20 | C32 | H202 | 125.3° | 119.9° |
| O15 | C20 | H201 | H202 | 118.4° | 120.0° |
| O15 | C20 | C32 | O33 | 18.6° | 180.0° |
| O15 | C20 | C32 | O34 | 161.3° | 0.1° |
| N36 | C18 | H181 | H182 | 116.3° | 120.0° |
| H181 | C18 | N36 | H36 | 33.7° | 120.1° |
| H182 | C18 | N36 | H36 | 143.1° | 119.9° |
| C32 | C20 | H201 | H202 | 118.4° | 120.0° |
| C20 | C32 | O33 | O34 | 179.8° | 179.9° |
| C20 | C32 | O33 | H33 | 180.0° | 180.0° |
| H201 | C20 | C32 | O33 | 106.7° | 60.0° |
| H201 | C20 | C32 | O34 | 73.5° | 119.9° |
| H202 | C20 | C32 | O33 | 143.8° | 60.1° |
| H202 | C20 | C32 | O34 | 36.0° | 120.0° |
| N21 | C26 | C24 | S22 | 0.0° | 0.2° |
| N21 | C26 | C29 | F23 | 0.0° | 0.2° |
| N21 | C26 | C24 | C29 | 180.0° | 179.8° |
| N21 | C26 | C24 | C27 | 179.9° | 179.8° |
| N21 | C26 | C29 | C25 | 180.0° | 179.8° |
| S22 | C24 | C26 | C27 | 179.9° | 180.0° |
| S22 | C24 | C26 | C29 | 180.0° | 180.0° |
| S22 | C24 | C27 | C28 | 180.0° | 180.0° |
| F23 | C29 | C26 | C24 | 180.0° | 179.9° |
| F23 | C29 | C25 | C28 | 180.0° | 179.9° |
| F23 | C29 | C25 | C26 | 180.0° | 180.0° |
| C24 | C26 | C29 | C25 | 0.0° | 0.0° |
| C26 | C24 | C27 | C28 | 0.1° | 0.0° |
| C24 | C27 | C28 | C25 | 0.1° | 0.0° |
| C27 | C24 | C26 | C29 | 0.1° | 0.0° |
| C24 | C27 | C28 | H28 | 179.9° | 180.0° |
| C28 | C25 | C29 | C26 | 0.0° | 0.0° |
| C25 | C28 | C27 | H28 | 180.0° | 180.0° |
| C29 | C25 | C28 | C27 | 0.0° | 0.0° |
| C29 | C25 | C28 | H28 | 180.0° | 180.0° |
| O34 | C32 | O33 | H33 | 0.2° | 0.1° |
