67Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C10 | N15 | sing | 1.32Å | 1.31Å | Aromatic |
| C11 | C26 | sing | 1.51Å | 1.48Å | |
| C11 | N12 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.53Å | |
| C13 | N12 | doub | 1.33Å | 1.32Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | O17 | doub | 1.22Å | 1.20Å | |
| C16 | N18 | sing | 1.35Å | 1.40Å | |
| C22 | C25 | sing | 1.51Å | 1.52Å | |
| C22 | S21 | sing | 1.77Å | 1.63Å | |
| C22 | N23 | doub | 1.27Å | 1.31Å | |
| C24 | C20 | sing | 1.51Å | 1.41Å | |
| C24 | N23 | sing | 1.45Å | 1.35Å | |
| C01 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
| C01 | F30 | sing | 1.35Å | 1.29Å | |
| C02 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
| C02 | F29 | sing | 1.35Å | 1.31Å | |
| C03 | C04 | doub | 1.38Å | 1.34Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.36Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.74Å | |
| C05 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| S07 | N08 | sing | 1.66Å | 1.60Å | |
| S07 | O27 | doub | 1.42Å | 1.32Å | |
| S07 | O28 | doub | 1.42Å | 1.32Å | |
| N08 | C09 | sing | 1.46Å | 1.39Å | |
| N18 | C19 | sing | 1.47Å | 1.40Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | S21 | doub | 1.56Å | 1.68Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| N08 | H14 | sing | 0.97Å | 1.00Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| S21 | H2 | sing | 1.34Å | 1.30Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 119.3° | 119.9° |
| C11 | C10 | N15 | 119.6° | 120.2° |
| C10 | C11 | C26 | 119.2° | 120.0° |
| C10 | C11 | N12 | 122.0° | 120.1° |
| C09 | C10 | N15 | 121.1° | 119.9° |
| C10 | C09 | N08 | 121.1° | 109.5° |
| C10 | C09 | H15 | 106.5° | 109.4° |
| C10 | C09 | H16 | 106.5° | 109.5° |
| C10 | N15 | C14 | 119.2° | 120.1° |
| C26 | C11 | N12 | 118.8° | 119.9° |
| C11 | C26 | H8 | 109.5° | 109.5° |
| C11 | C26 | H9 | 109.5° | 109.5° |
| C11 | C26 | H10 | 109.5° | 109.4° |
| C11 | N12 | C13 | 118.4° | 119.9° |
| C14 | C13 | C16 | 120.8° | 120.1° |
| C14 | C13 | N12 | 120.0° | 119.8° |
| C13 | C14 | N15 | 120.8° | 119.8° |
| C13 | C14 | H1 | 119.6° | 120.1° |
| C16 | C13 | N12 | 119.2° | 120.1° |
| C13 | C16 | O17 | 123.3° | 120.0° |
| C13 | C16 | N18 | 117.1° | 120.0° |
| N15 | C14 | H1 | 119.6° | 120.1° |
| O17 | C16 | N18 | 119.6° | 120.0° |
| C16 | N18 | C19 | 121.9° | 120.0° |
| C16 | N18 | H17 | 119.0° | 120.0° |
| C25 | C22 | S21 | 125.9° | 126.0° |
| C25 | C22 | N23 | 127.3° | 125.9° |
| C22 | C25 | H5 | 109.5° | 109.4° |
| C22 | C25 | H6 | 109.4° | 109.5° |
| C22 | C25 | H7 | 109.5° | 109.4° |
| S21 | C22 | N23 | 106.8° | 108.1° |
| C22 | S21 | C20 | 98.7° | 99.8° |
| C22 | S21 | H2 | 112.1° | 103.0° |
| C22 | N23 | C24 | 117.6° | 114.6° |
| C20 | C24 | N23 | 113.1° | 111.6° |
| C24 | C20 | C19 | 128.3° | 127.0° |
| C24 | C20 | S21 | 103.7° | 105.9° |
| C20 | C24 | H3 | 108.6° | 109.0° |
| C20 | C24 | H4 | 108.5° | 109.0° |
| N23 | C24 | H3 | 108.6° | 109.0° |
| N23 | C24 | H4 | 108.6° | 109.1° |
| C02 | C01 | C06 | 120.3° | 119.9° |
| C02 | C01 | F30 | 122.5° | 120.0° |
| C01 | C02 | C03 | 119.4° | 120.0° |
| C01 | C02 | F29 | 123.3° | 120.0° |
| C06 | C01 | F30 | 117.2° | 120.0° |
| C01 | C06 | C05 | 119.3° | 120.0° |
| C01 | C06 | H13 | 120.3° | 120.0° |
| C03 | C02 | F29 | 117.3° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.0° |
| C02 | C03 | H11 | 120.0° | 120.1° |
| C03 | C04 | C05 | 121.2° | 120.1° |
| C03 | C04 | S07 | 118.3° | 120.0° |
| C04 | C03 | H11 | 120.0° | 120.0° |
| C05 | C04 | S07 | 120.5° | 119.9° |
| C04 | C05 | C06 | 119.8° | 120.1° |
| C04 | C05 | H12 | 120.1° | 120.0° |
| C04 | S07 | N08 | 112.0° | 107.2° |
| C04 | S07 | O27 | 112.4° | 106.4° |
| C04 | S07 | O28 | 115.3° | 106.4° |
| C06 | C05 | H12 | 120.1° | 120.0° |
| C05 | C06 | H13 | 120.3° | 120.0° |
| N08 | S07 | O27 | 104.8° | 106.4° |
| N08 | S07 | O28 | 111.3° | 106.4° |
| S07 | N08 | C09 | 129.9° | 120.0° |
| S07 | N08 | H14 | 104.1° | 120.0° |
| O27 | S07 | O28 | 100.0° | 123.2° |
| C09 | N08 | H14 | 104.2° | 120.0° |
| N08 | C09 | H15 | 106.5° | 109.4° |
| N08 | C09 | H16 | 106.5° | 109.5° |
| N18 | C19 | C20 | 109.0° | 109.4° |
| C19 | N18 | H17 | 119.0° | 120.1° |
| N18 | C19 | H18 | 109.6° | 109.5° |
| N18 | C19 | H19 | 109.6° | 109.5° |
| C19 | C20 | S21 | 128.0° | 127.1° |
| C20 | C19 | H18 | 109.6° | 109.5° |
| C20 | C19 | H19 | 109.6° | 109.5° |
| C20 | S21 | H2 | 112.1° | 103.0° |
| H3 | C24 | H4 | 109.5° | 109.0° |
| H5 | C25 | H6 | 109.5° | 109.5° |
| H5 | C25 | H7 | 109.5° | 109.4° |
| H6 | C25 | H7 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | N15 | 179.7° | 179.6° |
| C10 | C11 | C26 | N12 | 178.7° | 179.9° |
| C10 | C11 | N12 | C13 | 0.4° | 0.1° |
| C11 | C10 | N15 | C14 | 0.5° | 0.1° |
| C11 | C10 | C09 | N08 | 135.7° | 90.0° |
| C10 | C11 | C26 | H8 | 178.7° | 89.9° |
| C10 | C11 | C26 | H9 | 58.7° | 150.0° |
| C10 | C11 | C26 | H10 | 61.3° | 30.1° |
| C11 | C10 | C09 | H15 | 14.1° | 150.1° |
| C11 | C10 | C09 | H16 | 102.7° | 30.1° |
| C09 | C10 | C11 | C26 | 1.1° | 0.1° |
| C09 | C10 | C11 | N12 | 179.7° | 180.0° |
| C09 | C10 | N15 | C14 | 179.8° | 179.7° |
| C10 | C09 | N08 | S07 | 45.7° | 165.0° |
| C10 | C09 | N08 | H15 | 121.6° | 120.0° |
| C10 | C09 | N08 | H16 | 121.6° | 120.1° |
| C10 | C09 | N08 | H14 | 77.0° | 15.1° |
| C10 | C09 | H15 | H16 | 114.8° | 120.0° |
| N15 | C10 | C11 | C26 | 178.6° | 179.8° |
| N15 | C10 | C11 | N12 | 0.1° | 0.3° |
| C10 | N15 | C14 | C13 | 0.6° | 0.5° |
| N15 | C10 | C09 | N08 | 44.6° | 89.7° |
| C10 | N15 | C14 | H1 | 179.4° | 179.5° |
| N15 | C10 | C09 | H15 | 166.2° | 30.3° |
| N15 | C10 | C09 | H16 | 77.0° | 150.3° |
| C26 | C11 | N12 | C13 | 179.0° | 180.0° |
| C11 | C26 | H8 | H9 | 120.0° | 120.0° |
| C11 | C26 | H8 | H10 | 120.0° | 120.0° |
| C11 | C26 | H9 | H10 | 120.0° | 119.9° |
| C11 | N12 | C13 | C14 | 0.3° | 0.4° |
| C11 | N12 | C13 | C16 | 179.2° | 179.7° |
| N12 | C11 | C26 | H8 | 0.0° | 90.0° |
| N12 | C11 | C26 | H9 | 120.0° | 30.1° |
| N12 | C11 | C26 | H10 | 120.0° | 150.0° |
| C14 | C13 | C16 | N12 | 178.8° | 179.3° |
| C13 | C14 | N15 | H1 | 180.0° | 180.0° |
| C14 | C13 | C16 | O17 | 19.1° | 0.0° |
| C14 | C13 | C16 | N18 | 163.3° | 180.0° |
| C16 | C13 | C14 | N15 | 178.7° | 180.0° |
| C13 | C16 | O17 | N18 | 177.6° | 180.0° |
| C13 | C16 | N18 | C19 | 179.9° | 180.0° |
| C16 | C13 | C14 | H1 | 1.3° | 0.0° |
| C13 | C16 | N18 | H17 | 0.1° | 0.1° |
| N12 | C13 | C14 | N15 | 0.1° | 0.7° |
| N12 | C13 | C16 | O17 | 159.8° | 179.3° |
| N12 | C13 | C16 | N18 | 17.9° | 0.7° |
| N12 | C13 | C14 | H1 | 179.8° | 179.2° |
| O17 | C16 | N18 | C19 | 2.3° | 0.0° |
| O17 | C16 | N18 | H17 | 177.7° | 180.0° |
| C16 | N18 | C19 | H17 | 180.0° | 179.9° |
| C16 | N18 | C19 | C20 | 87.2° | 180.0° |
| C16 | N18 | C19 | H18 | 32.7° | 60.0° |
| C16 | N18 | C19 | H19 | 152.8° | 60.0° |
| C25 | C22 | S21 | N23 | 179.9° | 179.7° |
| C25 | C22 | N23 | C24 | 179.4° | 180.0° |
| C25 | C22 | S21 | C20 | 179.4° | 180.0° |
| C22 | C25 | H5 | H6 | 120.0° | 120.0° |
| C22 | C25 | H5 | H7 | 120.0° | 119.9° |
| C22 | C25 | H6 | H7 | 120.0° | 120.0° |
| C25 | C22 | S21 | H2 | 62.4° | 74.1° |
| C22 | S21 | C20 | C24 | 0.6° | 0.2° |
| S21 | C22 | N23 | C24 | 0.7° | 0.3° |
| C22 | S21 | C20 | C19 | 179.7° | 179.9° |
| C22 | S21 | C20 | H2 | 118.2° | 105.9° |
| S21 | C22 | C25 | H5 | 0.0° | 90.0° |
| S21 | C22 | C25 | H6 | 120.0° | 150.0° |
| S21 | C22 | C25 | H7 | 120.0° | 29.9° |
| C22 | N23 | C24 | C20 | 0.2° | 0.2° |
| N23 | C22 | S21 | C20 | 0.7° | 0.3° |
| C22 | N23 | C24 | H3 | 120.8° | 120.4° |
| N23 | C22 | C25 | H5 | 179.9° | 90.4° |
| N23 | C22 | C25 | H6 | 59.9° | 29.7° |
| N23 | C22 | C25 | H7 | 60.1° | 149.7° |
| N23 | C22 | S21 | H2 | 117.5° | 106.2° |
| C22 | N23 | C24 | H4 | 120.3° | 120.7° |
| C20 | C24 | N23 | H3 | 120.6° | 120.5° |
| C20 | C24 | N23 | H4 | 120.5° | 120.6° |
| C24 | C20 | C19 | N18 | 12.8° | 180.0° |
| C24 | C20 | C19 | S21 | 179.6° | 179.9° |
| C20 | C24 | H3 | H4 | 118.3° | 118.9° |
| C24 | C20 | C19 | H18 | 107.1° | 60.0° |
| C24 | C20 | C19 | H19 | 132.7° | 60.0° |
| C24 | C20 | S21 | H2 | 117.6° | 106.1° |
| N23 | C24 | C20 | C19 | 180.0° | 180.0° |
| N23 | C24 | C20 | S21 | 0.3° | 0.0° |
| N23 | C24 | H3 | H4 | 118.4° | 119.0° |
| C02 | C01 | C06 | F30 | 179.8° | 179.7° |
| C01 | C02 | C03 | F29 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 0.7° | 0.0° |
| C02 | C01 | C06 | C05 | 0.6° | 0.0° |
| C01 | C02 | C03 | H11 | 179.3° | 180.0° |
| C02 | C01 | C06 | H13 | 179.4° | 180.0° |
| C06 | C01 | C02 | C03 | 0.5° | 0.0° |
| C06 | C01 | C02 | F29 | 179.3° | 180.0° |
| C01 | C06 | C05 | C04 | 0.9° | 0.0° |
| C01 | C06 | C05 | H13 | 180.0° | 179.9° |
| C01 | C06 | C05 | H12 | 179.1° | 179.9° |
| F30 | C01 | C02 | C03 | 179.8° | 179.7° |
| F30 | C01 | C02 | F29 | 0.5° | 0.3° |
| F30 | C01 | C06 | C05 | 179.6° | 179.7° |
| F30 | C01 | C06 | H13 | 0.4° | 0.4° |
| C02 | C03 | C04 | H11 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.0° | 0.1° |
| C02 | C03 | C04 | S07 | 179.2° | 180.0° |
| F29 | C02 | C03 | C04 | 179.1° | 180.0° |
| F29 | C02 | C03 | H11 | 0.9° | 0.0° |
| C03 | C04 | C05 | S07 | 178.2° | 179.9° |
| C03 | C04 | C05 | C06 | 1.1° | 0.1° |
| C03 | C04 | S07 | N08 | 82.8° | 90.0° |
| C03 | C04 | S07 | O27 | 159.6° | 156.5° |
| C03 | C04 | S07 | O28 | 45.7° | 23.6° |
| C03 | C04 | C05 | H12 | 178.8° | 180.0° |
| C04 | C05 | C06 | H12 | 180.0° | 179.9° |
| C05 | C04 | S07 | N08 | 95.4° | 90.0° |
| C05 | C04 | S07 | O27 | 22.2° | 23.6° |
| C05 | C04 | S07 | O28 | 136.0° | 156.5° |
| C05 | C04 | C03 | H11 | 179.0° | 180.0° |
| C04 | C05 | C06 | H13 | 179.1° | 179.9° |
| S07 | C04 | C05 | C06 | 179.3° | 180.0° |
| C04 | S07 | N08 | O27 | 122.1° | 113.5° |
| C04 | S07 | N08 | O28 | 130.7° | 113.5° |
| C04 | S07 | O27 | O28 | 122.9° | 122.9° |
| C04 | S07 | N08 | C09 | 42.2° | 65.0° |
| S07 | C04 | C03 | H11 | 0.7° | 0.1° |
| S07 | C04 | C05 | H12 | 0.6° | 0.1° |
| C04 | S07 | N08 | H14 | 80.5° | 115.0° |
| N08 | S07 | O27 | O28 | 115.3° | 123.0° |
| S07 | N08 | C09 | H14 | 122.7° | 180.0° |
| S07 | N08 | C09 | H15 | 75.9° | 45.0° |
| S07 | N08 | C09 | H16 | 167.3° | 75.0° |
| O27 | S07 | N08 | C09 | 164.3° | 48.5° |
| O27 | S07 | N08 | H14 | 41.7° | 131.5° |
| O28 | S07 | N08 | C09 | 88.5° | 178.5° |
| O28 | S07 | N08 | H14 | 148.9° | 1.4° |
| N08 | C09 | H15 | H16 | 114.8° | 120.0° |
| N18 | C19 | C20 | H18 | 119.9° | 120.0° |
| N18 | C19 | C20 | H19 | 119.9° | 120.0° |
| N18 | C19 | C20 | S21 | 166.8° | 0.1° |
| N18 | C19 | H18 | H19 | 120.2° | 120.0° |
| C19 | C20 | C24 | H3 | 59.5° | 59.5° |
| C20 | C19 | N18 | H17 | 92.8° | 0.0° |
| C20 | C19 | H18 | H19 | 120.3° | 120.0° |
| C19 | C20 | S21 | H2 | 62.1° | 74.0° |
| C19 | C20 | C24 | H4 | 59.4° | 59.4° |
| S21 | C20 | C24 | H3 | 120.2° | 120.6° |
| S21 | C20 | C19 | H18 | 73.3° | 120.1° |
| S21 | C20 | C19 | H19 | 46.9° | 119.9° |
| S21 | C20 | C24 | H4 | 120.9° | 120.6° |
| H5 | C25 | H6 | H7 | 120.0° | 120.0° |
| H8 | C26 | H9 | H10 | 120.0° | 120.1° |
| H12 | C05 | C06 | H13 | 0.9° | 0.0° |
| H14 | N08 | C09 | H15 | 161.4° | 135.0° |
| H14 | N08 | C09 | H16 | 44.6° | 105.0° |
| H17 | N18 | C19 | H18 | 147.3° | 120.0° |
| H17 | N18 | C19 | H19 | 27.2° | 120.0° |
