QJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N16 | sing | 1.31Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| N16 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | N19 | sing | 1.35Å | 1.40Å | |
| C7 | O20 | doub | 1.22Å | 1.21Å | |
| N19 | C14 | sing | 1.47Å | 1.44Å | |
| C14 | C8 | sing | 1.53Å | 1.49Å | |
| C14 | C12 | sing | 1.53Å | 1.49Å | |
| C8 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| N18 | C6 | sing | 1.38Å | 1.31Å | |
| C6 | N17 | doub | 1.28Å | 1.30Å | |
| C6 | S23 | sing | 1.76Å | 1.75Å | |
| N17 | C15 | sing | 1.44Å | 1.49Å | |
| C15 | C13 | sing | 1.54Å | 1.54Å | |
| C15 | C10 | sing | 1.56Å | 1.53Å | |
| C11 | S23 | sing | 1.81Å | 1.83Å | |
| C11 | C13 | sing | 1.52Å | 1.51Å | |
| C13 | C9 | sing | 1.54Å | 1.52Å | |
| C10 | O21 | sing | 1.44Å | 1.42Å | |
| C9 | O21 | sing | 1.44Å | 1.42Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N19 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | 118.9° | 120.4° |
| F22 | C4 | C1 | 122.9° | 120.4° |
| C3 | C4 | C1 | 118.2° | 119.3° |
| C4 | C3 | N16 | 121.8° | 120.9° |
| C4 | C3 | H5 | 119.1° | 119.6° |
| C4 | C1 | C2 | 121.2° | 118.5° |
| C4 | C1 | H7 | 119.4° | 120.7° |
| C3 | N16 | C5 | 120.0° | 121.6° |
| N16 | C3 | H5 | 119.1° | 119.5° |
| C1 | C2 | C5 | 116.6° | 119.1° |
| C1 | C2 | H6 | 121.7° | 120.5° |
| C2 | C1 | H7 | 119.4° | 120.8° |
| N16 | C5 | C2 | 122.3° | 120.7° |
| N16 | C5 | C7 | 116.7° | 119.7° |
| C2 | C5 | C7 | 121.1° | 119.7° |
| C5 | C2 | H6 | 121.7° | 120.4° |
| C5 | C7 | N19 | 116.6° | 120.0° |
| C5 | C7 | O20 | 119.0° | 120.0° |
| N19 | C7 | O20 | 124.5° | 120.0° |
| C7 | N19 | C14 | 125.9° | 120.0° |
| C7 | N19 | H8 | 117.1° | 120.0° |
| N19 | C14 | C8 | 127.1° | 117.5° |
| N19 | C14 | C12 | 121.0° | 117.5° |
| C14 | N19 | H8 | 117.1° | 119.9° |
| N19 | C14 | H9 | 113.3° | 115.5° |
| C8 | C14 | C12 | 60.3° | 60.0° |
| C14 | C8 | C12 | 59.8° | 60.0° |
| C14 | C8 | H1 | 120.0° | 117.5° |
| C14 | C8 | H2 | 120.0° | 117.5° |
| C8 | C14 | H9 | 112.4° | 117.5° |
| C14 | C12 | C8 | 59.8° | 60.0° |
| C14 | C12 | C15 | 128.1° | 117.5° |
| C12 | C14 | H9 | 112.4° | 117.5° |
| C14 | C12 | H10 | 111.0° | 117.5° |
| C8 | C12 | C15 | 127.2° | 117.5° |
| C12 | C8 | H1 | 120.0° | 117.5° |
| C12 | C8 | H2 | 120.0° | 117.5° |
| C8 | C12 | H10 | 110.9° | 117.5° |
| C12 | C15 | N17 | 108.1° | 111.4° |
| C12 | C15 | C13 | 117.5° | 111.0° |
| C12 | C15 | C10 | 112.2° | 111.1° |
| C15 | C12 | H10 | 110.8° | 115.6° |
| N18 | C6 | N17 | 121.2° | 118.6° |
| N18 | C6 | S23 | 116.2° | 118.6° |
| C6 | N18 | H16 | 120.0° | 120.0° |
| C6 | N18 | H17 | 120.0° | 120.1° |
| N17 | C6 | S23 | 122.6° | 122.8° |
| C6 | N17 | C15 | 128.9° | 130.6° |
| C6 | S23 | C11 | 105.7° | 98.9° |
| N17 | C15 | C13 | 114.2° | 114.5° |
| N17 | C15 | C10 | 106.4° | 107.8° |
| C13 | C15 | C10 | 97.6° | 100.5° |
| C15 | C13 | C11 | 118.7° | 112.7° |
| C15 | C13 | C9 | 103.8° | 103.3° |
| C15 | C13 | H13 | 108.1° | 109.7° |
| C15 | C10 | O21 | 105.6° | 105.0° |
| C15 | C10 | H11 | 110.4° | 110.3° |
| C15 | C10 | H12 | 110.4° | 110.3° |
| S23 | C11 | C13 | 111.9° | 109.4° |
| S23 | C11 | H14 | 108.8° | 109.5° |
| S23 | C11 | H15 | 108.9° | 109.5° |
| C11 | C13 | C9 | 109.1° | 111.7° |
| C11 | C13 | H13 | 108.4° | 109.6° |
| C13 | C11 | H14 | 108.9° | 109.5° |
| C13 | C11 | H15 | 108.8° | 109.5° |
| C13 | C9 | O21 | 107.5° | 107.1° |
| C13 | C9 | H3 | 110.0° | 109.9° |
| C13 | C9 | H4 | 110.0° | 110.1° |
| C9 | C13 | H13 | 108.3° | 109.7° |
| C10 | O21 | C9 | 106.9° | 109.8° |
| O21 | C10 | H11 | 110.4° | 110.3° |
| O21 | C10 | H12 | 110.4° | 110.4° |
| O21 | C9 | H3 | 110.0° | 109.8° |
| O21 | C9 | H4 | 110.0° | 110.0° |
| H1 | C8 | H2 | 109.5° | 115.6° |
| H3 | C9 | H4 | 109.5° | 109.9° |
| H11 | C10 | H12 | 109.5° | 110.3° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| 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° | 179.7° |
| F22 | C4 | C3 | N16 | 179.8° | 180.0° |
| F22 | C4 | C1 | C2 | 179.9° | 180.0° |
| F22 | C4 | C3 | H5 | 0.2° | 0.3° |
| F22 | C4 | C1 | H7 | 0.1° | 0.0° |
| C4 | C3 | N16 | H5 | 180.0° | 179.7° |
| C3 | C4 | C1 | C2 | 0.3° | 0.3° |
| C4 | C3 | N16 | C5 | 0.3° | 0.0° |
| C3 | C4 | C1 | H7 | 179.7° | 179.7° |
| C1 | C4 | C3 | N16 | 0.4° | 0.3° |
| C4 | C1 | C2 | H7 | 180.0° | 180.0° |
| C4 | C1 | C2 | C5 | 0.2° | 0.0° |
| C1 | C4 | C3 | H5 | 179.6° | 180.0° |
| C4 | C1 | C2 | H6 | 179.8° | 179.9° |
| C3 | N16 | C5 | C2 | 0.2° | 0.3° |
| C3 | N16 | C5 | C7 | 179.6° | 179.9° |
| C1 | C2 | C5 | N16 | 0.1° | 0.3° |
| C1 | C2 | C5 | H6 | 180.0° | 180.0° |
| C1 | C2 | C5 | C7 | 179.6° | 179.9° |
| N16 | C5 | C2 | C7 | 179.7° | 179.7° |
| N16 | C5 | C7 | N19 | 8.7° | 0.3° |
| N16 | C5 | C7 | O20 | 170.2° | 179.7° |
| C5 | N16 | C3 | H5 | 179.7° | 179.7° |
| N16 | C5 | C2 | H6 | 179.9° | 179.8° |
| C2 | C5 | C7 | N19 | 171.5° | 180.0° |
| C2 | C5 | C7 | O20 | 9.5° | 0.1° |
| C5 | C2 | C1 | H7 | 179.8° | 180.0° |
| C5 | C7 | N19 | O20 | 178.9° | 179.9° |
| C5 | C7 | N19 | C14 | 179.5° | 180.0° |
| C7 | C5 | C2 | H6 | 0.4° | 0.1° |
| C5 | C7 | N19 | H8 | 0.5° | 0.0° |
| C7 | N19 | C14 | H8 | 180.0° | 180.0° |
| C7 | N19 | C14 | C8 | 154.1° | 136.4° |
| C7 | N19 | C14 | C12 | 79.8° | 155.0° |
| C7 | N19 | C14 | H9 | 58.2° | 9.3° |
| O20 | C7 | N19 | C14 | 0.6° | 0.0° |
| O20 | C7 | N19 | H8 | 179.4° | 179.9° |
| N19 | C14 | C8 | C12 | 108.2° | 107.5° |
| N19 | C14 | C8 | H9 | 148.0° | 145.0° |
| N19 | C14 | C12 | H9 | 138.3° | 145.0° |
| N19 | C14 | C12 | C15 | 126.5° | 145.0° |
| N19 | C14 | C8 | H1 | 1.2° | 0.0° |
| N19 | C14 | C8 | H2 | 142.4° | 145.0° |
| N19 | C14 | C12 | H10 | 15.2° | 0.0° |
| C8 | C14 | C12 | H9 | 103.8° | 107.5° |
| C14 | C8 | C12 | H1 | 109.4° | 107.5° |
| C14 | C8 | C12 | H2 | 109.4° | 107.5° |
| C8 | C14 | C12 | C15 | 115.6° | 107.5° |
| C14 | C8 | H1 | H2 | 144.8° | 145.7° |
| C8 | C14 | N19 | H8 | 25.9° | 43.7° |
| C8 | C14 | C12 | H10 | 102.7° | 107.5° |
| C14 | C12 | C15 | H10 | 141.7° | 145.7° |
| C14 | C12 | C15 | N17 | 31.1° | 22.6° |
| C14 | C12 | C15 | C13 | 99.9° | 106.2° |
| C14 | C12 | C15 | C10 | 148.2° | 142.9° |
| C12 | C14 | N19 | H8 | 100.3° | 25.0° |
| C8 | C12 | C15 | H10 | 140.2° | 145.7° |
| C8 | C12 | C15 | N17 | 47.0° | 45.9° |
| C8 | C12 | C15 | C13 | 178.0° | 174.7° |
| C8 | C12 | C15 | C10 | 70.1° | 74.3° |
| C12 | C8 | H1 | H2 | 144.8° | 145.6° |
| C12 | C15 | N17 | C6 | 109.4° | 121.9° |
| C12 | C15 | N17 | C13 | 132.8° | 126.9° |
| C12 | C15 | N17 | C10 | 120.7° | 122.2° |
| C12 | C15 | C13 | C10 | 119.9° | 117.6° |
| C12 | C15 | C13 | C11 | 84.8° | 87.3° |
| C12 | C15 | C13 | C9 | 154.0° | 152.0° |
| C12 | C15 | C10 | O21 | 167.0° | 154.0° |
| C15 | C12 | C8 | H1 | 133.5° | 145.0° |
| C15 | C12 | C8 | H2 | 7.7° | 0.1° |
| C15 | C12 | C14 | H9 | 11.8° | 0.0° |
| C12 | C15 | C10 | H11 | 47.6° | 35.1° |
| C12 | C15 | C10 | H12 | 73.6° | 87.0° |
| C12 | C15 | C13 | H13 | 39.1° | 35.0° |
| N18 | C6 | N17 | S23 | 179.7° | 180.0° |
| N18 | C6 | N17 | C15 | 168.2° | 179.3° |
| N18 | C6 | S23 | C11 | 165.3° | 158.6° |
| C6 | N18 | H16 | H17 | 180.0° | 179.9° |
| C6 | N17 | C15 | C13 | 23.5° | 5.0° |
| C6 | N17 | C15 | C10 | 130.0° | 115.9° |
| N17 | C6 | S23 | C11 | 15.0° | 21.4° |
| N17 | C6 | N18 | H16 | 0.0° | 0.0° |
| N17 | C6 | N18 | H17 | 180.0° | 180.0° |
| S23 | C6 | N17 | C15 | 12.1° | 0.7° |
| C6 | S23 | C11 | C13 | 31.6° | 51.3° |
| C6 | S23 | C11 | H14 | 151.9° | 68.8° |
| C6 | S23 | C11 | H15 | 88.8° | 171.3° |
| S23 | C6 | N18 | H16 | 179.7° | 180.0° |
| S23 | C6 | N18 | H17 | 0.3° | 0.0° |
| N17 | C15 | C13 | C10 | 111.9° | 115.3° |
| N17 | C15 | C13 | C11 | 43.3° | 39.8° |
| N17 | C15 | C13 | C9 | 77.8° | 80.9° |
| N17 | C15 | C10 | O21 | 75.0° | 83.6° |
| N17 | C15 | C12 | H10 | 172.9° | 168.3° |
| N17 | C15 | C10 | H11 | 165.6° | 157.5° |
| N17 | C15 | C10 | H12 | 44.4° | 35.3° |
| N17 | C15 | C13 | H13 | 167.3° | 162.2° |
| C15 | C13 | C11 | S23 | 48.3° | 64.5° |
| C15 | C13 | C11 | C9 | 118.5° | 115.8° |
| C15 | C13 | C11 | H13 | 123.7° | 122.4° |
| C15 | C13 | C9 | H13 | 114.7° | 116.9° |
| C13 | C15 | C10 | O21 | 43.1° | 36.5° |
| C15 | C13 | C9 | O21 | 15.4° | 21.5° |
| C15 | C13 | C9 | H3 | 104.3° | 140.8° |
| C15 | C13 | C9 | H4 | 135.1° | 98.0° |
| C13 | C15 | C12 | H10 | 41.8° | 39.5° |
| C13 | C15 | C10 | H11 | 76.3° | 82.4° |
| C13 | C15 | C10 | H12 | 162.5° | 155.5° |
| C15 | C13 | C11 | H14 | 168.7° | 55.5° |
| C15 | C13 | C11 | H15 | 72.0° | 175.5° |
| C10 | C15 | C13 | C11 | 155.3° | 155.1° |
| C10 | C15 | C13 | C9 | 34.1° | 34.4° |
| C15 | C10 | O21 | H11 | 119.4° | 118.9° |
| C15 | C10 | O21 | H12 | 119.4° | 118.9° |
| C15 | C10 | O21 | C9 | 35.9° | 24.6° |
| C10 | C15 | C12 | H10 | 70.1° | 71.4° |
| C15 | C10 | H11 | H12 | 121.8° | 122.2° |
| C10 | C15 | C13 | H13 | 80.8° | 82.6° |
| S23 | C11 | C13 | H14 | 120.4° | 120.0° |
| S23 | C11 | C13 | H15 | 120.4° | 120.0° |
| S23 | C11 | C13 | C9 | 70.2° | 51.3° |
| S23 | C11 | C13 | H13 | 172.1° | 173.1° |
| S23 | C11 | H14 | H15 | 118.9° | 120.0° |
| C11 | C13 | C9 | H13 | 117.8° | 121.7° |
| C11 | C13 | C9 | O21 | 142.9° | 142.9° |
| C11 | C13 | C9 | H3 | 23.2° | 97.8° |
| C11 | C13 | C9 | H4 | 97.5° | 23.4° |
| C13 | C11 | H14 | H15 | 118.9° | 120.0° |
| C13 | C9 | O21 | C10 | 12.2° | 2.0° |
| C13 | C9 | O21 | H3 | 119.7° | 119.3° |
| C13 | C9 | O21 | H4 | 119.7° | 119.6° |
| C13 | C9 | H3 | H4 | 120.9° | 121.3° |
| C9 | C13 | C11 | H14 | 50.2° | 171.3° |
| C9 | C13 | C11 | H15 | 169.5° | 68.7° |
| C10 | O21 | C9 | H3 | 131.9° | 117.3° |
| C10 | O21 | C9 | H4 | 107.4° | 121.6° |
| O21 | C10 | H11 | H12 | 121.8° | 122.2° |
| O21 | C9 | H3 | H4 | 120.9° | 121.1° |
| C9 | O21 | C10 | H11 | 83.5° | 94.3° |
| C9 | O21 | C10 | H12 | 155.3° | 143.5° |
| O21 | C9 | C13 | H13 | 99.3° | 95.4° |
| H1 | C8 | C14 | H9 | 146.7° | 145.0° |
| H1 | C8 | C12 | H10 | 6.6° | 0.1° |
| H2 | C8 | C14 | H9 | 5.6° | 0.1° |
| H2 | C8 | C12 | H10 | 147.8° | 145.0° |
| H3 | C9 | C13 | H13 | 141.0° | 23.9° |
| H4 | C9 | C13 | H13 | 20.3° | 145.1° |
| H6 | C2 | C1 | H7 | 0.2° | 0.1° |
| H8 | N19 | C14 | H9 | 121.8° | 170.7° |
| H9 | C14 | C12 | H10 | 153.5° | 145.0° |
| H13 | C13 | C11 | H14 | 67.6° | 66.9° |
| H13 | C13 | C11 | H15 | 51.7° | 53.1° |
