66F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| F18 | C17 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O27 | C26 | doub | 1.22Å | 1.22Å | |
| C17 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N19 | sing | 1.40Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | N19 | sing | 1.35Å | 1.38Å | |
| C26 | C24 | sing | 1.48Å | 1.48Å | |
| C1 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | N23 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | N8 | sing | 1.45Å | 1.46Å | |
| C4 | S5 | sing | 1.82Å | 1.78Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| N23 | C22 | doub | 1.31Å | 1.34Å | Aromatic |
| O12 | S5 | doub | 1.42Å | 1.43Å | |
| N8 | C7 | doub | 1.28Å | 1.30Å | |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | F28 | sing | 1.35Å | 1.34Å | |
| S5 | O11 | doub | 1.42Å | 1.45Å | |
| S5 | N6 | sing | 1.67Å | 1.72Å | |
| C7 | N6 | sing | 1.38Å | 1.41Å | |
| C7 | N9 | sing | 1.37Å | 1.37Å | |
| N6 | C10 | sing | 1.47Å | 1.48Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.9° | 120.0° |
| C16 | C15 | C14 | 118.0° | 120.0° |
| C16 | C15 | H12 | 121.0° | 120.0° |
| C15 | C16 | H13 | 119.5° | 120.0° |
| C16 | C17 | F18 | 119.7° | 119.9° |
| C16 | C17 | C1 | 122.0° | 120.1° |
| C17 | C16 | H13 | 119.5° | 120.0° |
| F18 | C17 | C1 | 118.3° | 119.9° |
| C15 | C14 | N19 | 123.0° | 120.1° |
| C15 | C14 | C13 | 120.4° | 119.9° |
| C14 | C15 | H12 | 121.0° | 120.0° |
| O27 | C26 | N19 | 125.1° | 120.0° |
| O27 | C26 | C24 | 119.6° | 120.0° |
| C17 | C1 | C13 | 116.3° | 120.0° |
| C17 | C1 | C2 | 122.6° | 120.0° |
| N19 | C14 | C13 | 116.6° | 120.0° |
| C14 | N19 | C26 | 128.3° | 120.0° |
| C14 | N19 | H14 | 115.9° | 120.0° |
| C14 | C13 | C1 | 122.3° | 120.0° |
| C14 | C13 | H11 | 118.8° | 120.1° |
| N19 | C26 | C24 | 115.3° | 120.0° |
| C26 | N19 | H14 | 115.9° | 120.0° |
| C26 | C24 | C25 | 119.9° | 119.7° |
| C26 | C24 | N23 | 116.3° | 119.7° |
| C13 | C1 | C2 | 121.1° | 120.0° |
| C1 | C13 | H11 | 118.8° | 120.0° |
| C1 | C2 | C3 | 108.8° | 109.0° |
| C1 | C2 | C4 | 115.1° | 109.0° |
| C1 | C2 | N8 | 112.0° | 109.0° |
| C3 | C2 | C4 | 107.0° | 109.0° |
| C3 | C2 | N8 | 102.9° | 108.9° |
| C2 | C3 | H1 | 109.5° | 109.4° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C24 | C25 | C20 | 117.5° | 119.1° |
| C25 | C24 | N23 | 123.7° | 120.6° |
| C24 | C25 | H17 | 121.3° | 120.5° |
| C25 | C20 | C21 | 119.9° | 118.4° |
| C25 | C20 | H15 | 120.1° | 120.8° |
| C20 | C25 | H17 | 121.2° | 120.4° |
| C24 | N23 | C22 | 117.4° | 121.7° |
| C4 | C2 | N8 | 110.1° | 111.9° |
| C2 | C4 | S5 | 110.7° | 107.6° |
| C2 | C4 | H4 | 109.2° | 109.7° |
| C2 | C4 | H5 | 109.2° | 109.9° |
| C2 | N8 | C7 | 121.7° | 129.0° |
| C4 | S5 | O12 | 111.6° | 110.9° |
| C4 | S5 | O11 | 106.6° | 110.9° |
| C4 | S5 | N6 | 100.8° | 101.7° |
| S5 | C4 | H4 | 109.2° | 109.8° |
| S5 | C4 | H5 | 109.2° | 109.9° |
| C20 | C21 | C22 | 118.3° | 119.3° |
| C20 | C21 | F28 | 122.0° | 120.3° |
| C21 | C20 | H15 | 120.1° | 120.8° |
| N23 | C22 | C21 | 123.1° | 120.8° |
| N23 | C22 | H16 | 118.4° | 119.6° |
| O12 | S5 | O11 | 124.2° | 121.4° |
| O12 | S5 | N6 | 103.8° | 104.8° |
| N8 | C7 | N6 | 123.8° | 125.4° |
| N8 | C7 | N9 | 122.3° | 117.3° |
| C22 | C21 | F28 | 119.7° | 120.4° |
| C21 | C22 | H16 | 118.4° | 119.6° |
| O11 | S5 | N6 | 107.2° | 104.8° |
| S5 | N6 | C7 | 122.5° | 117.7° |
| S5 | N6 | C10 | 113.8° | 121.2° |
| N6 | C7 | N9 | 113.9° | 117.4° |
| C7 | N6 | C10 | 123.0° | 121.1° |
| C7 | N9 | H6 | 120.0° | 120.0° |
| C7 | N9 | H7 | 120.0° | 120.0° |
| N6 | C10 | H8 | 109.5° | 109.5° |
| N6 | C10 | H9 | 109.4° | 109.5° |
| N6 | C10 | H10 | 109.5° | 109.4° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H1 | C3 | H3 | 109.4° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.9° |
| H6 | N9 | H7 | 120.0° | 120.0° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H13 | 180.0° | 179.8° |
| C15 | C16 | C17 | F18 | 178.5° | 180.0° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C1 | 2.1° | 0.5° |
| C16 | C15 | C14 | N19 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 1.2° | 0.0° |
| C16 | C17 | F18 | C1 | 179.4° | 179.5° |
| C17 | C16 | C15 | C14 | 0.4° | 0.3° |
| C16 | C17 | C1 | C13 | 2.2° | 0.5° |
| C16 | C17 | C1 | C2 | 178.6° | 179.7° |
| C17 | C16 | C15 | H12 | 179.6° | 179.8° |
| F18 | C17 | C1 | C13 | 178.5° | 180.0° |
| F18 | C17 | C1 | C2 | 0.8° | 0.3° |
| F18 | C17 | C16 | H13 | 1.4° | 0.3° |
| C15 | C14 | N19 | C13 | 178.8° | 179.9° |
| C15 | C14 | N19 | C26 | 12.7° | 35.0° |
| C15 | C14 | C13 | C1 | 1.1° | 0.0° |
| C15 | C14 | C13 | H11 | 178.9° | 180.0° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| C15 | C14 | N19 | H14 | 167.3° | 144.9° |
| O27 | C26 | N19 | C14 | 7.6° | 4.6° |
| O27 | C26 | N19 | C24 | 178.4° | 180.0° |
| O27 | C26 | C24 | C25 | 13.3° | 0.3° |
| O27 | C26 | C24 | N23 | 166.2° | 180.0° |
| O27 | C26 | N19 | H14 | 172.4° | 175.4° |
| C17 | C1 | C13 | C14 | 0.6° | 0.3° |
| C17 | C1 | C13 | C2 | 179.3° | 179.8° |
| C17 | C1 | C2 | C3 | 63.6° | 58.6° |
| C17 | C1 | C2 | C4 | 56.5° | 60.2° |
| C17 | C1 | C2 | N8 | 176.8° | 177.4° |
| C17 | C1 | C13 | H11 | 179.4° | 179.8° |
| C1 | C17 | C16 | H13 | 177.9° | 179.7° |
| C14 | N19 | C26 | H14 | 180.0° | 180.0° |
| C14 | N19 | C26 | C24 | 170.8° | 175.4° |
| N19 | C14 | C13 | C1 | 179.9° | 180.0° |
| N19 | C14 | C13 | H11 | 0.1° | 0.1° |
| N19 | C14 | C15 | H12 | 0.1° | 0.1° |
| C13 | C14 | N19 | C26 | 168.5° | 144.9° |
| C14 | C13 | C1 | H11 | 180.0° | 180.0° |
| C14 | C13 | C1 | C2 | 179.9° | 180.0° |
| C13 | C14 | C15 | H12 | 178.8° | 180.0° |
| C13 | C14 | N19 | H14 | 11.5° | 35.1° |
| N19 | C26 | C24 | C25 | 165.2° | 179.8° |
| N19 | C26 | C24 | N23 | 15.3° | 0.0° |
| C26 | C24 | C25 | N23 | 179.5° | 179.7° |
| C26 | C24 | C25 | C20 | 179.9° | 179.7° |
| C26 | C24 | N23 | C22 | 179.8° | 180.0° |
| C24 | C26 | N19 | H14 | 9.2° | 4.6° |
| C26 | C24 | C25 | H17 | 0.1° | 0.2° |
| C13 | C1 | C2 | C3 | 117.2° | 121.2° |
| C13 | C1 | C2 | C4 | 122.8° | 120.0° |
| C13 | C1 | C2 | N8 | 4.0° | 2.4° |
| C1 | C2 | C3 | C4 | 124.9° | 118.9° |
| C1 | C2 | C3 | N8 | 119.0° | 118.8° |
| C1 | C2 | C4 | N8 | 127.7° | 120.7° |
| C1 | C2 | C4 | S5 | 63.8° | 169.3° |
| C1 | C2 | N8 | C7 | 81.6° | 144.2° |
| C1 | C2 | C3 | H1 | 180.0° | 60.0° |
| C1 | C2 | C3 | H2 | 60.0° | 180.0° |
| C1 | C2 | C3 | H3 | 60.0° | 60.0° |
| C1 | C2 | C4 | H4 | 56.4° | 49.8° |
| C1 | C2 | C4 | H5 | 176.1° | 71.1° |
| C2 | C1 | C13 | H11 | 0.1° | 0.0° |
| C3 | C2 | C4 | N8 | 111.2° | 120.5° |
| C3 | C2 | C4 | S5 | 175.2° | 71.9° |
| C3 | C2 | N8 | C7 | 161.6° | 97.0° |
| C2 | C3 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | H1 | H3 | 120.0° | 119.9° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 64.6° | 168.7° |
| C3 | C2 | C4 | H5 | 55.0° | 47.7° |
| C24 | C25 | C20 | H17 | 180.0° | 179.5° |
| C24 | C25 | C20 | C21 | 0.2° | 0.5° |
| C25 | C24 | N23 | C22 | 0.7° | 0.3° |
| C24 | C25 | C20 | H15 | 179.8° | 179.7° |
| C20 | C25 | C24 | N23 | 0.4° | 0.5° |
| C25 | C20 | C21 | H15 | 180.0° | 179.8° |
| C25 | C20 | C21 | C22 | 0.5° | 0.2° |
| C25 | C20 | C21 | F28 | 179.5° | 179.8° |
| C24 | N23 | C22 | C21 | 0.4° | 0.0° |
| C24 | N23 | C22 | H16 | 179.6° | 180.0° |
| N23 | C24 | C25 | H17 | 179.6° | 180.0° |
| C2 | C4 | S5 | H4 | 120.2° | 119.4° |
| C2 | C4 | S5 | H5 | 120.2° | 119.6° |
| C2 | C4 | S5 | O12 | 69.1° | 165.7° |
| C4 | C2 | N8 | C7 | 47.8° | 23.5° |
| C2 | C4 | S5 | O11 | 152.4° | 56.3° |
| C2 | C4 | S5 | N6 | 40.6° | 54.7° |
| C4 | C2 | C3 | H1 | 55.1° | 178.8° |
| C4 | C2 | C3 | H2 | 64.9° | 61.1° |
| C4 | C2 | C3 | H3 | 175.0° | 58.9° |
| C2 | C4 | H4 | H5 | 119.4° | 120.9° |
| N8 | C2 | C4 | S5 | 64.0° | 48.6° |
| C2 | N8 | C7 | N6 | 5.7° | 2.5° |
| C2 | N8 | C7 | N9 | 175.6° | 177.4° |
| N8 | C2 | C3 | H1 | 61.0° | 58.9° |
| N8 | C2 | C3 | H2 | 179.0° | 61.2° |
| N8 | C2 | C3 | H3 | 59.0° | 178.8° |
| N8 | C2 | C4 | H4 | 175.8° | 70.9° |
| N8 | C2 | C4 | H5 | 56.2° | 168.2° |
| C4 | S5 | O12 | O11 | 129.8° | 133.0° |
| C4 | S5 | O12 | N6 | 107.7° | 109.0° |
| C4 | S5 | O11 | N6 | 107.2° | 109.0° |
| C4 | S5 | N6 | C7 | 3.2° | 38.3° |
| C4 | S5 | N6 | C10 | 167.5° | 141.7° |
| S5 | C4 | H4 | H5 | 119.4° | 120.9° |
| C20 | C21 | C22 | N23 | 0.2° | 0.0° |
| C20 | C21 | C22 | F28 | 179.1° | 180.0° |
| C20 | C21 | C22 | H16 | 179.8° | 179.9° |
| C21 | C20 | C25 | H17 | 179.8° | 180.0° |
| N23 | C22 | C21 | H16 | 180.0° | 180.0° |
| N23 | C22 | C21 | F28 | 179.3° | 180.0° |
| O12 | S5 | O11 | N6 | 120.9° | 118.1° |
| O12 | S5 | N6 | C7 | 112.5° | 153.9° |
| O12 | S5 | N6 | C10 | 76.8° | 26.1° |
| O12 | S5 | C4 | H4 | 51.1° | 46.3° |
| O12 | S5 | C4 | H5 | 170.7° | 74.7° |
| N8 | C7 | N6 | S5 | 16.0° | 14.4° |
| N8 | C7 | N6 | N9 | 178.8° | 180.0° |
| N8 | C7 | N6 | C10 | 174.2° | 165.6° |
| N8 | C7 | N9 | H6 | 0.0° | 180.0° |
| N8 | C7 | N9 | H7 | 180.0° | 0.0° |
| C22 | C21 | C20 | H15 | 179.5° | 180.0° |
| F28 | C21 | C20 | H15 | 0.5° | 0.1° |
| F28 | C21 | C22 | H16 | 0.7° | 0.0° |
| O11 | S5 | N6 | C7 | 114.5° | 77.3° |
| O11 | S5 | N6 | C10 | 56.2° | 102.7° |
| O11 | S5 | C4 | H4 | 87.4° | 175.7° |
| O11 | S5 | C4 | H5 | 32.2° | 63.3° |
| S5 | N6 | C7 | C10 | 169.8° | 180.0° |
| S5 | N6 | C7 | N9 | 162.8° | 165.6° |
| N6 | S5 | C4 | H4 | 160.8° | 64.8° |
| N6 | S5 | C4 | H5 | 79.6° | 174.3° |
| S5 | N6 | C10 | H8 | 0.0° | 90.0° |
| S5 | N6 | C10 | H9 | 120.0° | 150.0° |
| S5 | N6 | C10 | H10 | 120.0° | 30.0° |
| N6 | C7 | N9 | H6 | 178.8° | 0.1° |
| N6 | C7 | N9 | H7 | 1.2° | 180.0° |
| C7 | N6 | C10 | H8 | 170.7° | 90.1° |
| C7 | N6 | C10 | H9 | 50.6° | 30.0° |
| C7 | N6 | C10 | H10 | 69.3° | 150.0° |
| N9 | C7 | N6 | C10 | 7.1° | 14.5° |
| C7 | N9 | H6 | H7 | 180.0° | 179.9° |
| N6 | C10 | H8 | H9 | 120.0° | 120.0° |
| N6 | C10 | H8 | H10 | 120.0° | 120.0° |
| N6 | C10 | H9 | H10 | 120.0° | 119.9° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| H12 | C15 | C16 | H13 | 0.4° | 0.0° |
| H15 | C20 | C25 | H17 | 0.2° | 0.2° |
