QJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C4 | sing | 1.35Å | 1.32Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N16 | sing | 1.31Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | N19 | sing | 1.35Å | 1.38Å | |
| C7 | O20 | doub | 1.22Å | 1.21Å | |
| N19 | C14 | sing | 1.46Å | 1.43Å | |
| C14 | C8 | sing | 1.53Å | 1.49Å | |
| C14 | C12 | sing | 1.53Å | 1.50Å | |
| C8 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.50Å | 1.52Å | |
| C11 | S23 | sing | 1.81Å | 1.83Å | |
| C13 | C15 | sing | 1.54Å | 1.55Å | |
| C13 | C9 | sing | 1.55Å | 1.53Å | |
| C15 | N17 | sing | 1.44Å | 1.49Å | |
| C15 | C10 | sing | 1.55Å | 1.53Å | |
| S23 | C6 | sing | 1.76Å | 1.75Å | |
| N17 | C6 | doub | 1.28Å | 1.32Å | |
| C6 | N18 | sing | 1.38Å | 1.33Å | |
| C9 | O21 | sing | 1.44Å | 1.42Å | |
| C10 | O21 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N19 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F22 | C4 | C3 | 119.2° | 120.4° |
| F22 | C4 | C1 | 121.5° | 120.3° |
| C3 | C4 | C1 | 119.3° | 119.3° |
| C4 | C3 | N16 | 122.8° | 120.8° |
| C4 | C3 | H2 | 118.6° | 119.5° |
| C4 | C1 | C2 | 119.0° | 118.5° |
| C4 | C1 | H1 | 120.5° | 120.8° |
| C3 | N16 | C5 | 117.3° | 121.7° |
| N16 | C3 | H2 | 118.6° | 119.6° |
| C1 | C2 | C5 | 117.6° | 119.1° |
| C2 | C1 | H1 | 120.5° | 120.7° |
| C1 | C2 | H3 | 121.2° | 120.5° |
| N16 | C5 | C2 | 124.0° | 120.6° |
| N16 | C5 | C7 | 116.5° | 119.7° |
| C2 | C5 | C7 | 119.5° | 119.7° |
| C5 | C2 | H3 | 121.2° | 120.5° |
| C5 | C7 | N19 | 116.2° | 120.0° |
| C5 | C7 | O20 | 119.3° | 120.0° |
| N19 | C7 | O20 | 124.5° | 120.0° |
| C7 | N19 | C14 | 123.7° | 120.0° |
| C7 | N19 | H4 | 118.1° | 119.9° |
| N19 | C14 | C8 | 129.9° | 117.5° |
| N19 | C14 | C12 | 123.3° | 117.5° |
| C14 | N19 | H4 | 118.1° | 120.1° |
| N19 | C14 | H5 | 111.8° | 115.5° |
| C8 | C14 | C12 | 60.7° | 60.0° |
| C14 | C8 | C12 | 59.9° | 60.0° |
| C8 | C14 | H5 | 110.9° | 117.5° |
| C14 | C8 | H6 | 120.0° | 117.5° |
| C14 | C8 | H7 | 120.0° | 117.5° |
| C14 | C12 | C8 | 59.3° | 60.0° |
| C14 | C12 | C15 | 124.8° | 117.5° |
| C12 | C14 | H5 | 110.7° | 117.5° |
| C14 | C12 | H8 | 113.0° | 117.5° |
| C8 | C12 | C15 | 124.3° | 117.5° |
| C12 | C8 | H6 | 120.0° | 117.4° |
| C12 | C8 | H7 | 120.0° | 117.5° |
| C8 | C12 | H8 | 112.8° | 117.5° |
| C12 | C15 | C13 | 117.4° | 110.4° |
| C12 | C15 | N17 | 108.3° | 110.4° |
| C12 | C15 | C10 | 112.1° | 110.5° |
| C15 | C12 | H8 | 112.7° | 115.6° |
| C13 | C11 | S23 | 113.3° | 110.1° |
| C11 | C13 | C15 | 118.2° | 113.8° |
| C11 | C13 | C9 | 110.9° | 111.4° |
| C11 | C13 | H13 | 107.9° | 110.3° |
| C13 | C11 | H14 | 108.5° | 109.5° |
| C13 | C11 | H15 | 108.5° | 109.4° |
| C11 | S23 | C6 | 102.3° | 98.8° |
| S23 | C11 | H14 | 108.5° | 108.1° |
| S23 | C11 | H15 | 108.5° | 110.3° |
| C15 | C13 | C9 | 103.8° | 101.5° |
| C13 | C15 | N17 | 112.9° | 114.6° |
| C13 | C15 | C10 | 99.5° | 102.5° |
| C15 | C13 | H13 | 107.6° | 109.9° |
| C13 | C9 | O21 | 107.9° | 105.3° |
| C13 | C9 | H11 | 109.9° | 110.6° |
| C13 | C9 | H12 | 109.8° | 109.8° |
| C9 | C13 | H13 | 107.9° | 109.6° |
| N17 | C15 | C10 | 105.9° | 108.0° |
| C15 | N17 | C6 | 132.5° | 130.7° |
| C15 | C10 | O21 | 104.9° | 107.5° |
| C15 | C10 | H9 | 110.6° | 109.9° |
| C15 | C10 | H10 | 110.6° | 109.8° |
| S23 | C6 | N17 | 122.0° | 122.7° |
| S23 | C6 | N18 | 117.6° | 118.6° |
| N17 | C6 | N18 | 120.4° | 118.7° |
| C6 | N18 | H16 | 120.0° | 120.0° |
| C6 | N18 | H17 | 120.0° | 120.1° |
| C9 | O21 | C10 | 103.1° | 109.9° |
| O21 | C9 | H11 | 109.8° | 110.4° |
| O21 | C9 | H12 | 109.9° | 110.4° |
| O21 | C10 | H9 | 110.6° | 109.9° |
| O21 | C10 | H10 | 110.6° | 109.8° |
| H6 | C8 | H7 | 109.4° | 115.6° |
| H9 | C10 | H10 | 109.5° | 109.9° |
| H11 | C9 | H12 | 109.5° | 110.3° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | N18 | H17 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F22 | C4 | C3 | C1 | 179.8° | 180.0° |
| F22 | C4 | C3 | N16 | 179.4° | 180.0° |
| F22 | C4 | C1 | C2 | 179.8° | 179.9° |
| F22 | C4 | C1 | H1 | 0.2° | 0.3° |
| F22 | C4 | C3 | H2 | 0.6° | 0.0° |
| C4 | C3 | N16 | H2 | 180.0° | 180.0° |
| C3 | C4 | C1 | C2 | 0.0° | 0.0° |
| C4 | C3 | N16 | C5 | 0.3° | 0.3° |
| C3 | C4 | C1 | H1 | 180.0° | 179.8° |
| C1 | C4 | C3 | N16 | 0.4° | 0.0° |
| C4 | C1 | C2 | H1 | 180.0° | 179.8° |
| C4 | C1 | C2 | C5 | 0.5° | 0.2° |
| C1 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C1 | C2 | H3 | 179.5° | 179.8° |
| C3 | N16 | C5 | C2 | 0.2° | 0.5° |
| C3 | N16 | C5 | C7 | 179.4° | 180.0° |
| C1 | C2 | C5 | N16 | 0.6° | 0.5° |
| C1 | C2 | C5 | H3 | 180.0° | 180.0° |
| C1 | C2 | C5 | C7 | 179.8° | 180.0° |
| N16 | C5 | C2 | C7 | 179.2° | 179.5° |
| N16 | C5 | C7 | N19 | 3.1° | 0.5° |
| N16 | C5 | C7 | O20 | 177.0° | 179.8° |
| C5 | N16 | C3 | H2 | 179.7° | 179.7° |
| N16 | C5 | C2 | H3 | 179.4° | 179.5° |
| C2 | C5 | C7 | N19 | 177.7° | 180.0° |
| C2 | C5 | C7 | O20 | 2.3° | 0.3° |
| C5 | C2 | C1 | H1 | 179.5° | 180.0° |
| C5 | C7 | N19 | O20 | 180.0° | 179.7° |
| C5 | C7 | N19 | C14 | 178.2° | 179.7° |
| C7 | C5 | C2 | H3 | 0.2° | 0.0° |
| C5 | C7 | N19 | H4 | 1.8° | 0.2° |
| C7 | N19 | C14 | H4 | 180.0° | 180.0° |
| C7 | N19 | C14 | C8 | 139.5° | 136.4° |
| C7 | N19 | C14 | C12 | 61.9° | 155.0° |
| C7 | N19 | C14 | H5 | 74.0° | 9.3° |
| O20 | C7 | N19 | C14 | 1.9° | 0.0° |
| O20 | C7 | N19 | H4 | 178.1° | 179.9° |
| N19 | C14 | C8 | C12 | 110.5° | 107.5° |
| N19 | C14 | C8 | H5 | 146.7° | 145.0° |
| N19 | C14 | C12 | H5 | 136.3° | 145.0° |
| N19 | C14 | C12 | C15 | 126.6° | 145.0° |
| N19 | C14 | C8 | H6 | 140.0° | 145.1° |
| N19 | C14 | C8 | H7 | 1.1° | 0.0° |
| N19 | C14 | C12 | H8 | 17.0° | 0.0° |
| C8 | C14 | C12 | H5 | 103.0° | 107.5° |
| C14 | C8 | C12 | H6 | 109.5° | 107.5° |
| C14 | C8 | C12 | H7 | 109.5° | 107.4° |
| C8 | C14 | C12 | C15 | 112.7° | 107.5° |
| C8 | C14 | N19 | H4 | 40.5° | 43.6° |
| C14 | C8 | H6 | H7 | 144.8° | 145.7° |
| C8 | C14 | C12 | H8 | 103.8° | 107.5° |
| C14 | C12 | C15 | H8 | 143.7° | 145.8° |
| C14 | C12 | C15 | C13 | 30.6° | 172.9° |
| C14 | C12 | C15 | N17 | 98.6° | 59.3° |
| C14 | C12 | C15 | C10 | 144.9° | 60.2° |
| C12 | C14 | N19 | H4 | 118.1° | 25.1° |
| C8 | C12 | C15 | H8 | 142.5° | 145.6° |
| C8 | C12 | C15 | C13 | 43.2° | 118.5° |
| C8 | C12 | C15 | N17 | 172.4° | 9.3° |
| C8 | C12 | C15 | C10 | 71.0° | 128.8° |
| C12 | C8 | H6 | H7 | 144.7° | 145.8° |
| C12 | C15 | C13 | C11 | 94.9° | 88.9° |
| C12 | C15 | C13 | N17 | 127.1° | 125.5° |
| C12 | C15 | C13 | C10 | 121.1° | 117.7° |
| C12 | C15 | C13 | C9 | 141.8° | 151.3° |
| C12 | C15 | N17 | C10 | 120.4° | 120.9° |
| C12 | C15 | N17 | C6 | 129.7° | 123.0° |
| C12 | C15 | C10 | O21 | 166.0° | 139.3° |
| C15 | C12 | C14 | H5 | 9.7° | 0.0° |
| C15 | C12 | C8 | H6 | 4.0° | 0.1° |
| C15 | C12 | C8 | H7 | 137.1° | 145.1° |
| C12 | C15 | C10 | H9 | 46.7° | 19.7° |
| C12 | C15 | C10 | H10 | 74.7° | 101.3° |
| C12 | C15 | C13 | H13 | 27.6° | 35.3° |
| C13 | C11 | S23 | H14 | 120.6° | 119.5° |
| C13 | C11 | S23 | H15 | 120.6° | 120.8° |
| C11 | C13 | C15 | C9 | 123.3° | 119.8° |
| C11 | C13 | C15 | H13 | 122.5° | 124.2° |
| C11 | C13 | C9 | H13 | 118.0° | 122.4° |
| C11 | C13 | C15 | N17 | 32.2° | 36.6° |
| C11 | C13 | C15 | C10 | 144.0° | 153.4° |
| C13 | C11 | S23 | C6 | 40.3° | 51.1° |
| C11 | C13 | C9 | O21 | 122.6° | 156.8° |
| C11 | C13 | C9 | H11 | 2.8° | 83.9° |
| C11 | C13 | C9 | H12 | 117.6° | 38.0° |
| C13 | C11 | H14 | H15 | 118.2° | 119.9° |
| S23 | C11 | C13 | C15 | 52.5° | 62.4° |
| S23 | C11 | C13 | C9 | 67.2° | 51.6° |
| C11 | S23 | C6 | N17 | 14.9° | 22.2° |
| C11 | S23 | C6 | N18 | 165.0° | 158.0° |
| S23 | C11 | C13 | H13 | 174.8° | 173.6° |
| S23 | C11 | H14 | H15 | 118.3° | 120.2° |
| C15 | C13 | C9 | H13 | 114.0° | 116.1° |
| C13 | C15 | N17 | C10 | 107.9° | 113.6° |
| C13 | C15 | N17 | C6 | 2.0° | 2.5° |
| C15 | C13 | C9 | O21 | 5.3° | 35.3° |
| C13 | C15 | C10 | O21 | 41.2° | 21.6° |
| C13 | C15 | C12 | H8 | 174.3° | 27.1° |
| C13 | C15 | C10 | H9 | 78.1° | 98.0° |
| C13 | C15 | C10 | H10 | 160.5° | 141.0° |
| C15 | C13 | C9 | H11 | 125.1° | 154.6° |
| C15 | C13 | C9 | H12 | 114.4° | 83.5° |
| C15 | C13 | C11 | H14 | 68.1° | 56.2° |
| C15 | C13 | C11 | H15 | 173.1° | 176.2° |
| C9 | C13 | C15 | N17 | 91.2° | 83.2° |
| C9 | C13 | C15 | C10 | 20.7° | 33.5° |
| C13 | C9 | O21 | H11 | 119.8° | 119.4° |
| C13 | C9 | O21 | H12 | 119.8° | 118.4° |
| C13 | C9 | O21 | C10 | 31.5° | 22.9° |
| C13 | C9 | H11 | H12 | 120.7° | 121.6° |
| C9 | C13 | C11 | H14 | 172.2° | 170.3° |
| C9 | C13 | C11 | H15 | 53.4° | 69.7° |
| C15 | N17 | C6 | S23 | 3.5° | 0.8° |
| C15 | N17 | C6 | N18 | 176.5° | 179.0° |
| N17 | C15 | C10 | O21 | 76.0° | 99.8° |
| N17 | C15 | C12 | H8 | 45.1° | 155.0° |
| N17 | C15 | C10 | H9 | 164.7° | 140.6° |
| N17 | C15 | C10 | H10 | 43.3° | 19.6° |
| N17 | C15 | C13 | H13 | 154.6° | 160.8° |
| C10 | C15 | N17 | C6 | 109.8° | 116.1° |
| C15 | C10 | O21 | C9 | 46.1° | 0.8° |
| C15 | C10 | O21 | H9 | 119.3° | 119.6° |
| C15 | C10 | O21 | H10 | 119.3° | 119.4° |
| C10 | C15 | C12 | H8 | 71.4° | 85.6° |
| C15 | C10 | H9 | H10 | 122.1° | 121.0° |
| C10 | C15 | C13 | H13 | 93.5° | 82.4° |
| S23 | C6 | N17 | N18 | 180.0° | 179.8° |
| C6 | S23 | C11 | H14 | 80.3° | 68.4° |
| C6 | S23 | C11 | H15 | 160.8° | 171.9° |
| S23 | C6 | N18 | H16 | 0.0° | 179.7° |
| S23 | C6 | N18 | H17 | 180.0° | 0.2° |
| N17 | C6 | N18 | H16 | 179.9° | 0.1° |
| N17 | C6 | N18 | H17 | 0.1° | 180.0° |
| C6 | N18 | H16 | H17 | 180.0° | 179.9° |
| C9 | O21 | C10 | H9 | 73.2° | 120.4° |
| C9 | O21 | C10 | H10 | 165.4° | 118.6° |
| O21 | C9 | H11 | H12 | 120.7° | 122.3° |
| O21 | C9 | C13 | H13 | 119.4° | 80.8° |
| O21 | C10 | H9 | H10 | 122.1° | 121.0° |
| C10 | O21 | C9 | H11 | 151.3° | 142.3° |
| C10 | O21 | C9 | H12 | 88.3° | 95.5° |
| H1 | C1 | C2 | H3 | 0.5° | 0.0° |
| H4 | N19 | C14 | H5 | 106.0° | 170.8° |
| H5 | C14 | C8 | H6 | 6.7° | 0.1° |
| H5 | C14 | C8 | H7 | 147.8° | 144.9° |
| H5 | C14 | C12 | H8 | 153.2° | 145.1° |
| H6 | C8 | C12 | H8 | 146.4° | 145.0° |
| H7 | C8 | C12 | H8 | 5.4° | 0.1° |
| H11 | C9 | C13 | H13 | 120.9° | 38.4° |
| H12 | C9 | C13 | H13 | 0.4° | 160.3° |
| H13 | C13 | C11 | H14 | 54.2° | 67.8° |
| H13 | C13 | C11 | H15 | 64.6° | 52.2° |
