PIL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL25 | C24 | sing | 1.74Å | 1.72Å | |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| N22 | C21 | doub | 1.32Å | 1.35Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C19 | CL20 | sing | 1.74Å | 1.76Å | |
| C19 | C18 | doub | 1.39Å | 1.36Å | Aromatic |
| C18 | N16 | sing | 1.40Å | 1.40Å | |
| N16 | C15 | sing | 1.35Å | 1.35Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C15 | O17 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | sing | 1.47Å | 1.50Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C9 | O10 | sing | 1.36Å | 1.40Å | |
| C9 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| O10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| O3 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | C8 | sing | 1.54Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.55Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.55Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.54Å | 1.48Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL25 | C24 | C23 | 118.0° | 120.4° |
| CL25 | C24 | C18 | 117.8° | 120.5° |
| C23 | C24 | C18 | 124.2° | 119.1° |
| C24 | C23 | N22 | 117.5° | 120.8° |
| C24 | C23 | H23 | 122.3° | 119.7° |
| C24 | C18 | C19 | 115.8° | 118.3° |
| C24 | C18 | N16 | 121.1° | 120.9° |
| N22 | C23 | H23 | 120.2° | 119.5° |
| C23 | N22 | C21 | 121.2° | 121.9° |
| N22 | C21 | C19 | 120.5° | 120.8° |
| N22 | C21 | H21 | 118.6° | 119.6° |
| C19 | C21 | H21 | 120.9° | 119.6° |
| C21 | C19 | CL20 | 119.9° | 120.4° |
| C21 | C19 | C18 | 120.6° | 119.1° |
| CL20 | C19 | C18 | 119.3° | 120.5° |
| C19 | C18 | N16 | 123.0° | 120.9° |
| C18 | N16 | C15 | 121.2° | 120.0° |
| C18 | N16 | H16 | 121.3° | 120.0° |
| C15 | N16 | H16 | 117.5° | 120.0° |
| N16 | C15 | O17 | 123.2° | 120.0° |
| N16 | C15 | C14 | 119.7° | 119.9° |
| O17 | C15 | C14 | 117.0° | 120.1° |
| C15 | C14 | C13 | 122.0° | 120.1° |
| C15 | C14 | C1 | 119.5° | 120.0° |
| C13 | C14 | C1 | 118.6° | 119.9° |
| C14 | C13 | C12 | 120.4° | 119.9° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C14 | C1 | C2 | 120.5° | 119.9° |
| C14 | C1 | H1 | 118.9° | 120.1° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C13 | C12 | C9 | 121.2° | 120.2° |
| C13 | C12 | H12 | 119.3° | 119.9° |
| C9 | C12 | H12 | 119.5° | 119.9° |
| C12 | C9 | O10 | 124.9° | 119.9° |
| C12 | C9 | C2 | 117.9° | 120.1° |
| O10 | C9 | C2 | 117.2° | 119.9° |
| C9 | O10 | C11 | 121.5° | 106.8° |
| C9 | C2 | C1 | 121.4° | 120.0° |
| C9 | C2 | O3 | 115.4° | 120.0° |
| O10 | C11 | H111 | 107.9° | 109.5° |
| O10 | C11 | H112 | 121.5° | 109.5° |
| O10 | C11 | H113 | 107.9° | 109.5° |
| H111 | C11 | H112 | 107.9° | 109.5° |
| H111 | C11 | H113 | 101.9° | 109.5° |
| H112 | C11 | H113 | 107.9° | 109.4° |
| C1 | C2 | O3 | 123.2° | 120.1° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C2 | O3 | C4 | 120.5° | 106.8° |
| O3 | C4 | C5 | 109.2° | 110.0° |
| O3 | C4 | C8 | 107.9° | 110.0° |
| O3 | C4 | H4 | 110.0° | 110.0° |
| C5 | C4 | C8 | 107.5° | 106.6° |
| C5 | C4 | H4 | 110.5° | 110.1° |
| C4 | C5 | C6 | 103.5° | 104.2° |
| C4 | C5 | H51 | 114.4° | 110.5° |
| C4 | C5 | H52 | 114.4° | 110.5° |
| C8 | C4 | H4 | 111.6° | 110.1° |
| C4 | C8 | C7 | 104.9° | 106.6° |
| C4 | C8 | H81 | 113.9° | 110.0° |
| C4 | C8 | H82 | 113.9° | 110.0° |
| C6 | C5 | H51 | 114.5° | 110.5° |
| C6 | C5 | H52 | 114.5° | 110.5° |
| C5 | C6 | C7 | 103.0° | 102.7° |
| C5 | C6 | H61 | 114.7° | 110.8° |
| C5 | C6 | H62 | 114.7° | 110.7° |
| H51 | C5 | H52 | 96.0° | 110.5° |
| C7 | C6 | H61 | 114.7° | 110.7° |
| C7 | C6 | H62 | 114.7° | 110.7° |
| C6 | C7 | C8 | 105.7° | 104.2° |
| C6 | C7 | H71 | 113.6° | 110.5° |
| C6 | C7 | H72 | 113.6° | 110.5° |
| H61 | C6 | H62 | 95.8° | 110.9° |
| C8 | C7 | H71 | 113.6° | 110.5° |
| C8 | C7 | H72 | 113.6° | 110.4° |
| C7 | C8 | H81 | 113.9° | 110.0° |
| C7 | C8 | H82 | 113.9° | 110.0° |
| H71 | C7 | H72 | 96.8° | 110.6° |
| H81 | C8 | H82 | 96.6° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL25 | C24 | C23 | C18 | 179.5° | 180.0° |
| CL25 | C24 | C23 | N22 | 178.0° | 180.0° |
| CL25 | C24 | C23 | H23 | 2.0° | 0.1° |
| CL25 | C24 | C18 | C19 | 176.3° | 179.7° |
| CL25 | C24 | C18 | N16 | 0.8° | 0.0° |
| C24 | C23 | N22 | H23 | 180.0° | 179.9° |
| C24 | C23 | N22 | C21 | 0.6° | 0.0° |
| C23 | C24 | C18 | C19 | 3.2° | 0.2° |
| C23 | C24 | C18 | N16 | 179.7° | 179.9° |
| C18 | C24 | C23 | N22 | 1.5° | 0.0° |
| C18 | C24 | C23 | H23 | 178.5° | 179.9° |
| C24 | C18 | C19 | C21 | 2.9° | 0.5° |
| C24 | C18 | C19 | CL20 | 178.8° | 180.0° |
| C24 | C18 | C19 | N16 | 177.1° | 179.7° |
| C24 | C18 | N16 | C15 | 62.8° | 120.0° |
| C24 | C18 | N16 | H16 | 117.2° | 60.0° |
| C23 | N22 | C21 | C19 | 0.8° | 0.3° |
| C23 | N22 | C21 | H21 | 179.2° | 180.0° |
| H23 | C23 | N22 | C21 | 179.4° | 179.9° |
| N22 | C21 | C19 | H21 | 180.0° | 179.7° |
| N22 | C21 | C19 | CL20 | 177.0° | 179.9° |
| N22 | C21 | C19 | C18 | 1.1° | 0.6° |
| C21 | C19 | CL20 | C18 | 176.0° | 179.5° |
| C21 | C19 | C18 | N16 | 180.0° | 179.8° |
| H21 | C21 | C19 | CL20 | 3.0° | 0.2° |
| H21 | C21 | C19 | C18 | 178.9° | 179.7° |
| CL20 | C19 | C18 | N16 | 4.1° | 0.3° |
| C19 | C18 | N16 | C15 | 120.3° | 60.3° |
| C19 | C18 | N16 | H16 | 59.7° | 119.7° |
| C18 | N16 | C15 | H16 | 180.0° | 180.0° |
| C18 | N16 | C15 | O17 | 1.7° | 0.0° |
| C18 | N16 | C15 | C14 | 176.3° | 180.0° |
| N16 | C15 | O17 | C14 | 174.8° | 180.0° |
| N16 | C15 | C14 | C13 | 3.0° | 0.0° |
| N16 | C15 | C14 | C1 | 175.3° | 180.0° |
| H16 | N16 | C15 | O17 | 178.4° | 180.0° |
| H16 | N16 | C15 | C14 | 3.7° | 0.0° |
| O17 | C15 | C14 | C13 | 178.0° | 180.0° |
| O17 | C15 | C14 | C1 | 0.3° | 0.0° |
| C15 | C14 | C13 | C1 | 178.3° | 180.0° |
| C15 | C14 | C13 | C12 | 178.2° | 180.0° |
| C15 | C14 | C13 | H13 | 1.8° | 0.0° |
| C15 | C14 | C1 | C2 | 178.0° | 179.8° |
| C15 | C14 | C1 | H1 | 2.0° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C9 | 0.2° | 0.0° |
| C14 | C13 | C12 | H12 | 179.7° | 179.9° |
| C13 | C14 | C1 | C2 | 0.4° | 0.2° |
| C13 | C14 | C1 | H1 | 179.7° | 180.0° |
| C1 | C14 | C13 | C12 | 0.1° | 0.0° |
| C1 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C1 | C2 | C9 | 0.4° | 0.5° |
| C14 | C1 | C2 | H1 | 180.0° | 179.7° |
| C14 | C1 | C2 | O3 | 180.0° | 180.0° |
| C13 | C12 | C9 | H12 | 180.0° | 180.0° |
| C13 | C12 | C9 | O10 | 179.5° | 180.0° |
| C13 | C12 | C9 | C2 | 0.2° | 0.2° |
| H13 | C13 | C12 | C9 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
| C12 | C9 | O10 | C2 | 179.7° | 179.8° |
| C12 | C9 | O10 | C11 | 2.8° | 0.1° |
| C12 | C9 | C2 | C1 | 0.1° | 0.5° |
| C12 | C9 | C2 | O3 | 179.7° | 180.0° |
| H12 | C12 | C9 | O10 | 0.5° | 0.0° |
| H12 | C12 | C9 | C2 | 179.8° | 179.8° |
| C9 | O10 | C11 | H111 | 54.7° | 180.0° |
| C9 | O10 | C11 | H112 | 180.0° | 59.9° |
| C9 | O10 | C11 | H113 | 54.7° | 60.0° |
| O10 | C9 | C2 | C1 | 179.8° | 179.7° |
| O10 | C9 | C2 | O3 | 0.6° | 0.2° |
| C2 | C9 | O10 | C11 | 177.5° | 179.7° |
| C9 | C2 | C1 | O3 | 179.6° | 179.5° |
| C9 | C2 | C1 | H1 | 179.6° | 179.8° |
| C9 | C2 | O3 | C4 | 175.5° | 173.7° |
| O10 | C11 | H111 | H112 | 133.0° | 120.0° |
| O10 | C11 | H111 | H113 | 113.5° | 120.0° |
| O10 | C11 | H112 | H113 | 125.3° | 120.0° |
| H111 | C11 | H112 | H113 | 109.4° | 119.9° |
| C1 | C2 | O3 | C4 | 4.1° | 6.8° |
| O3 | C2 | C1 | H1 | 0.1° | 0.3° |
| C2 | O3 | C4 | C5 | 70.5° | 84.1° |
| C2 | O3 | C4 | C8 | 172.9° | 158.7° |
| C2 | O3 | C4 | H4 | 50.9° | 37.3° |
| O3 | C4 | C5 | C8 | 116.9° | 119.3° |
| O3 | C4 | C5 | H4 | 121.1° | 121.3° |
| O3 | C4 | C8 | H4 | 121.1° | 121.4° |
| O3 | C4 | C5 | C6 | 100.0° | 142.9° |
| O3 | C4 | C5 | H51 | 134.8° | 24.2° |
| O3 | C4 | C5 | H52 | 25.3° | 98.4° |
| O3 | C4 | C8 | C7 | 124.9° | 119.3° |
| O3 | C4 | C8 | H81 | 0.4° | 121.5° |
| O3 | C4 | C8 | H82 | 109.9° | 0.0° |
| C5 | C4 | C8 | H4 | 121.3° | 119.4° |
| C4 | C5 | C6 | H51 | 125.3° | 118.7° |
| C4 | C5 | C6 | H52 | 125.2° | 118.6° |
| C4 | C5 | H51 | H52 | 120.3° | 122.6° |
| C4 | C5 | C6 | C7 | 34.1° | 38.0° |
| C4 | C5 | C6 | H61 | 159.3° | 80.3° |
| C4 | C5 | C6 | H62 | 91.2° | 156.3° |
| C5 | C4 | C8 | C7 | 7.2° | 0.0° |
| C5 | C4 | C8 | H81 | 118.0° | 119.3° |
| C5 | C4 | C8 | H82 | 132.5° | 119.2° |
| C8 | C4 | C5 | C6 | 16.9° | 23.6° |
| C8 | C4 | C5 | H51 | 108.4° | 95.1° |
| C8 | C4 | C5 | H52 | 142.1° | 142.3° |
| C4 | C8 | C7 | C6 | 29.1° | 23.6° |
| C4 | C8 | C7 | H81 | 125.3° | 119.3° |
| C4 | C8 | C7 | H82 | 125.2° | 119.3° |
| C4 | C8 | C7 | H71 | 96.2° | 142.2° |
| C4 | C8 | C7 | H72 | 154.3° | 95.1° |
| C4 | C8 | H81 | H82 | 119.8° | 121.4° |
| H4 | C4 | C5 | C6 | 138.9° | 95.7° |
| H4 | C4 | C5 | H51 | 13.6° | 145.6° |
| H4 | C4 | C5 | H52 | 95.8° | 22.9° |
| H4 | C4 | C8 | C7 | 114.1° | 119.3° |
| H4 | C4 | C8 | H81 | 120.7° | 0.0° |
| H4 | C4 | C8 | H82 | 11.2° | 121.4° |
| C6 | C5 | H51 | H52 | 120.4° | 122.6° |
| C5 | C6 | C7 | H61 | 125.3° | 118.3° |
| C5 | C6 | C7 | H62 | 125.3° | 118.3° |
| C5 | C6 | H61 | H62 | 120.5° | 123.4° |
| C5 | C6 | C7 | C8 | 39.9° | 37.9° |
| C5 | C6 | C7 | H71 | 85.3° | 156.6° |
| C5 | C6 | C7 | H72 | 165.2° | 80.7° |
| H51 | C5 | C6 | C7 | 91.2° | 80.8° |
| H51 | C5 | C6 | H61 | 34.1° | 161.0° |
| H51 | C5 | C6 | H62 | 143.5° | 37.5° |
| H52 | C5 | C6 | C7 | 159.3° | 156.6° |
| H52 | C5 | C6 | H61 | 75.4° | 38.3° |
| H52 | C5 | C6 | H62 | 34.0° | 85.1° |
| C7 | C6 | H61 | H62 | 120.5° | 123.3° |
| C6 | C7 | C8 | H71 | 125.3° | 118.6° |
| C6 | C7 | C8 | H72 | 125.3° | 118.6° |
| C6 | C7 | H71 | H72 | 119.5° | 122.7° |
| C6 | C7 | C8 | H81 | 96.2° | 95.7° |
| C6 | C7 | C8 | H82 | 154.3° | 142.8° |
| H61 | C6 | C7 | C8 | 165.2° | 80.4° |
| H61 | C6 | C7 | H71 | 39.9° | 38.2° |
| H61 | C6 | C7 | H72 | 69.5° | 161.0° |
| H62 | C6 | C7 | C8 | 85.3° | 156.2° |
| H62 | C6 | C7 | H71 | 149.4° | 85.1° |
| H62 | C6 | C7 | H72 | 39.9° | 37.6° |
| C8 | C7 | H71 | H72 | 119.6° | 122.6° |
| C7 | C8 | H81 | H82 | 119.8° | 121.4° |
| H71 | C7 | C8 | H81 | 138.5° | 23.0° |
| H71 | C7 | C8 | H82 | 29.0° | 98.5° |
| H72 | C7 | C8 | H81 | 29.0° | 145.7° |
| H72 | C7 | C8 | H82 | 80.4° | 24.2° |
