QZ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.40Å | |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | sing | 1.53Å | 1.59Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| S14 | C13 | sing | 1.81Å | 1.70Å | |
| O15 | S14 | doub | 1.42Å | 1.42Å | |
| O16 | S14 | doub | 1.42Å | 1.42Å | |
| N09 | C08 | sing | 1.38Å | 1.41Å | |
| N17 | C08 | doub | 1.33Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.37Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| N05 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C04 | doub | 1.40Å | 1.43Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | N19 | sing | 1.33Å | 1.38Å | Aromatic |
| C07 | C20 | sing | 1.47Å | 1.46Å | Aromatic |
| C11 | S14 | sing | 1.81Å | 1.73Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 118.0° | 119.8° |
| F01 | C02 | C22 | 116.6° | 119.7° |
| C02 | C03 | C04 | 116.1° | 120.1° |
| C03 | C02 | C22 | 125.3° | 120.5° |
| C02 | C03 | H031 | 121.9° | 120.0° |
| C03 | C04 | N05 | 129.8° | 132.4° |
| C03 | C04 | C20 | 122.5° | 119.3° |
| C04 | C03 | H031 | 122.0° | 120.0° |
| N05 | C06 | C07 | 109.0° | 108.4° |
| C06 | N05 | C04 | 109.4° | 110.4° |
| N05 | C06 | N19 | 126.7° | 133.2° |
| C06 | N05 | H051 | 125.3° | 124.8° |
| C06 | C07 | C08 | 114.8° | 118.8° |
| C07 | C06 | N19 | 124.3° | 118.4° |
| C06 | C07 | C20 | 106.0° | 106.6° |
| C07 | C08 | N09 | 121.3° | 120.8° |
| C07 | C08 | N17 | 121.0° | 118.4° |
| C08 | C07 | C20 | 139.2° | 134.6° |
| N09 | C10 | C11 | 115.3° | 109.5° |
| C10 | N09 | C08 | 125.9° | 120.0° |
| N09 | C10 | H102 | 108.0° | 109.5° |
| N09 | C10 | H101 | 108.0° | 109.5° |
| C10 | N09 | H091 | 105.2° | 120.0° |
| C10 | C11 | C12 | 116.6° | 113.2° |
| C10 | C11 | S14 | 115.2° | 113.2° |
| C10 | C11 | H111 | 111.8° | 112.5° |
| C11 | C10 | H102 | 108.0° | 109.4° |
| C11 | C10 | H101 | 108.0° | 109.5° |
| C11 | C12 | C13 | 92.5° | 89.9° |
| C12 | C11 | S14 | 90.2° | 89.9° |
| C11 | C12 | H121 | 113.5° | 113.1° |
| C11 | C12 | H122 | 113.5° | 113.2° |
| C12 | C11 | H111 | 111.5° | 113.1° |
| C12 | C13 | S14 | 92.9° | 89.9° |
| C12 | C13 | H131 | 113.4° | 113.1° |
| C12 | C13 | H132 | 113.4° | 113.1° |
| C13 | C12 | H121 | 113.5° | 113.2° |
| C13 | C12 | H122 | 113.5° | 113.2° |
| C13 | S14 | O15 | 112.4° | 112.8° |
| C13 | S14 | O16 | 113.1° | 112.9° |
| C13 | S14 | C11 | 82.5° | 73.2° |
| S14 | C13 | H131 | 113.5° | 113.1° |
| S14 | C13 | H132 | 113.5° | 113.2° |
| O15 | S14 | O16 | 120.3° | 122.3° |
| O15 | S14 | C11 | 110.9° | 112.7° |
| O16 | S14 | C11 | 111.6° | 112.8° |
| N09 | C08 | N17 | 117.7° | 120.8° |
| C08 | N09 | H091 | 105.2° | 120.0° |
| C08 | N17 | C18 | 118.2° | 120.9° |
| N17 | C18 | N19 | 126.1° | 122.6° |
| N17 | C18 | H181 | 117.0° | 118.7° |
| C18 | N19 | C06 | 115.6° | 120.8° |
| N19 | C18 | H181 | 116.9° | 118.7° |
| N05 | C04 | C20 | 107.7° | 108.3° |
| C04 | N05 | H051 | 125.3° | 124.8° |
| C04 | C20 | C21 | 116.6° | 120.0° |
| C04 | C20 | C07 | 107.9° | 106.3° |
| C20 | C21 | C22 | 122.7° | 119.8° |
| C21 | C20 | C07 | 135.5° | 133.7° |
| C20 | C21 | H211 | 118.7° | 120.1° |
| C21 | C22 | C02 | 116.7° | 120.2° |
| C22 | C21 | H211 | 118.6° | 120.1° |
| C21 | C22 | H221 | 121.6° | 119.9° |
| C02 | C22 | H221 | 121.6° | 119.9° |
| S14 | C11 | H111 | 109.7° | 113.2° |
| H131 | C13 | H132 | 109.5° | 112.6° |
| H121 | C12 | H122 | 109.5° | 112.5° |
| H102 | C10 | H101 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C22 | 179.9° | 179.9° |
| F01 | C02 | C03 | C04 | 180.0° | 180.0° |
| F01 | C02 | C22 | C21 | 179.5° | 180.0° |
| F01 | C02 | C03 | H031 | 0.0° | 0.0° |
| F01 | C02 | C22 | H221 | 0.5° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 179.7° | 180.0° |
| C02 | C03 | C04 | C20 | 0.5° | 0.0° |
| C03 | C02 | C22 | C21 | 0.4° | 0.0° |
| C03 | C02 | C22 | H221 | 179.6° | 180.0° |
| C03 | C04 | N05 | C06 | 179.6° | 180.0° |
| C03 | C04 | N05 | C20 | 179.3° | 180.0° |
| C03 | C04 | C20 | C21 | 0.4° | 0.0° |
| C04 | C03 | C02 | C22 | 0.1° | 0.0° |
| C03 | C04 | C20 | C07 | 179.6° | 180.0° |
| C03 | C04 | N05 | H051 | 0.4° | 0.0° |
| N05 | C06 | C07 | N19 | 179.7° | 179.9° |
| N05 | C06 | C07 | C08 | 179.9° | 179.8° |
| N05 | C06 | N19 | C18 | 179.9° | 180.0° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | C20 | 0.3° | 0.0° |
| N05 | C06 | C07 | C20 | 0.2° | 0.0° |
| C06 | C07 | C08 | C20 | 179.9° | 179.6° |
| C06 | C07 | C08 | N09 | 179.9° | 179.9° |
| C06 | C07 | C08 | N17 | 0.0° | 0.5° |
| C07 | C06 | N19 | C18 | 0.3° | 0.1° |
| C07 | C06 | N05 | C04 | 0.3° | 0.0° |
| C06 | C07 | C20 | C04 | 0.0° | 0.0° |
| C06 | C07 | C20 | C21 | 179.9° | 180.0° |
| C07 | C06 | N05 | H051 | 179.7° | 180.0° |
| C07 | C08 | N09 | C10 | 152.9° | 180.0° |
| C07 | C08 | N09 | N17 | 179.9° | 179.5° |
| C07 | C08 | N17 | C18 | 0.2° | 0.5° |
| C08 | C07 | C20 | C04 | 179.9° | 179.7° |
| C08 | C07 | C20 | C21 | 0.2° | 0.3° |
| C08 | C07 | C06 | N19 | 0.2° | 0.3° |
| C07 | C08 | N09 | H091 | 85.0° | 0.0° |
| N09 | C10 | C11 | H102 | 120.8° | 120.0° |
| N09 | C10 | C11 | H101 | 120.8° | 120.1° |
| N09 | C10 | C11 | C12 | 177.0° | 180.0° |
| C10 | N09 | C08 | H091 | 122.2° | 180.0° |
| C10 | N09 | C08 | N17 | 27.0° | 0.5° |
| N09 | C10 | C11 | S14 | 79.1° | 79.6° |
| N09 | C10 | C11 | H111 | 47.1° | 50.3° |
| N09 | C10 | H102 | H101 | 117.3° | 120.0° |
| C10 | C11 | C12 | S14 | 118.6° | 115.3° |
| C10 | C11 | C12 | H111 | 130.1° | 129.4° |
| C10 | C11 | C12 | C13 | 129.6° | 148.2° |
| C10 | C11 | S14 | C13 | 129.7° | 143.9° |
| C10 | C11 | S14 | O15 | 18.6° | 35.7° |
| C10 | C11 | S14 | O16 | 118.3° | 107.9° |
| C11 | C10 | N09 | C08 | 110.7° | 180.0° |
| C10 | C11 | S14 | H111 | 127.3° | 129.5° |
| C10 | C11 | C12 | H121 | 113.4° | 32.9° |
| C10 | C11 | C12 | H122 | 12.5° | 96.5° |
| C11 | C10 | H102 | H101 | 117.4° | 120.0° |
| C11 | C10 | N09 | H091 | 127.1° | 0.0° |
| C11 | C12 | C13 | H121 | 117.1° | 115.2° |
| C11 | C12 | C13 | H122 | 117.0° | 115.3° |
| C11 | C12 | C13 | S14 | 11.2° | 32.9° |
| C12 | C11 | S14 | O15 | 101.1° | 79.6° |
| C12 | C11 | S14 | O16 | 121.9° | 136.8° |
| C12 | C11 | S14 | H111 | 113.0° | 115.2° |
| C11 | C12 | C13 | H131 | 106.0° | 82.4° |
| C11 | C12 | C13 | H132 | 128.3° | 148.2° |
| C11 | C12 | H121 | H122 | 128.0° | 129.8° |
| C12 | C11 | C10 | H102 | 56.2° | 60.0° |
| C12 | C11 | C10 | H101 | 62.2° | 59.9° |
| C12 | C13 | S14 | H131 | 117.1° | 115.3° |
| C12 | C13 | S14 | H132 | 117.1° | 115.2° |
| C12 | C13 | S14 | O15 | 99.2° | 79.5° |
| C12 | C13 | S14 | O16 | 120.6° | 136.7° |
| C12 | C13 | H131 | H132 | 127.8° | 129.8° |
| C13 | C12 | H121 | H122 | 128.0° | 129.8° |
| C13 | C12 | C11 | H111 | 100.3° | 82.4° |
| C13 | S14 | O15 | O16 | 137.0° | 139.9° |
| C13 | S14 | O15 | C11 | 90.3° | 80.5° |
| C13 | S14 | O16 | C11 | 90.9° | 80.5° |
| S14 | C13 | H131 | H132 | 127.9° | 129.8° |
| S14 | C13 | C12 | H121 | 128.2° | 82.3° |
| S14 | C13 | C12 | H122 | 105.9° | 148.2° |
| C13 | S14 | C11 | H111 | 103.0° | 86.6° |
| O15 | S14 | O16 | C11 | 132.4° | 139.6° |
| O15 | S14 | C13 | H131 | 143.7° | 165.2° |
| O15 | S14 | C13 | H132 | 17.9° | 35.7° |
| O15 | S14 | C11 | H111 | 145.9° | 165.2° |
| O16 | S14 | C13 | H131 | 3.5° | 21.5° |
| O16 | S14 | C13 | H132 | 122.2° | 108.1° |
| O16 | S14 | C11 | H111 | 8.9° | 21.6° |
| N09 | C08 | N17 | C18 | 179.7° | 180.0° |
| N09 | C08 | C07 | C20 | 0.2° | 0.3° |
| C08 | N09 | C10 | H102 | 128.4° | 60.0° |
| C08 | N09 | C10 | H101 | 10.1° | 60.0° |
| C08 | N17 | C18 | N19 | 0.2° | 0.3° |
| N17 | C08 | C07 | C20 | 179.9° | 179.9° |
| C08 | N17 | C18 | H181 | 179.8° | 179.9° |
| N17 | C08 | N09 | H091 | 95.2° | 179.5° |
| N17 | C18 | N19 | H181 | 180.0° | 179.7° |
| N17 | C18 | N19 | C06 | 0.0° | 0.0° |
| N05 | C04 | C20 | C21 | 179.7° | 180.0° |
| C04 | N05 | C06 | N19 | 179.9° | 179.9° |
| N05 | C04 | C20 | C07 | 0.2° | 0.0° |
| N05 | C04 | C03 | H031 | 0.3° | 0.0° |
| C04 | C20 | C21 | C07 | 179.9° | 180.0° |
| C04 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C04 | C03 | H031 | 179.5° | 180.0° |
| C04 | C20 | C21 | H211 | 179.8° | 179.9° |
| C20 | C04 | N05 | H051 | 179.7° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C02 | 0.5° | 0.0° |
| C20 | C21 | C22 | H221 | 179.5° | 180.0° |
| C21 | C22 | C02 | H221 | 180.0° | 179.9° |
| C22 | C21 | C20 | C07 | 179.9° | 180.0° |
| C22 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C22 | C21 | H211 | 179.5° | 179.9° |
| N19 | C06 | C07 | C20 | 179.8° | 180.0° |
| C06 | N19 | C18 | H181 | 179.9° | 179.7° |
| N19 | C06 | N05 | H051 | 0.1° | 0.1° |
| C07 | C20 | C21 | H211 | 0.1° | 0.1° |
| C11 | S14 | C13 | H131 | 106.8° | 86.7° |
| C11 | S14 | C13 | H132 | 127.5° | 143.8° |
| S14 | C11 | C12 | H121 | 128.0° | 82.4° |
| S14 | C11 | C12 | H122 | 106.1° | 148.2° |
| S14 | C11 | C10 | H102 | 160.1° | 40.4° |
| S14 | C11 | C10 | H101 | 41.7° | 160.4° |
| H131 | C13 | C12 | H121 | 11.1° | 162.4° |
| H131 | C13 | C12 | H122 | 137.0° | 32.9° |
| H132 | C13 | C12 | H121 | 114.6° | 32.9° |
| H132 | C13 | C12 | H122 | 11.3° | 96.5° |
| H121 | C12 | C11 | H111 | 16.7° | 162.3° |
| H122 | C12 | C11 | H111 | 142.6° | 32.9° |
| H111 | C11 | C10 | H102 | 73.8° | 170.2° |
| H111 | C11 | C10 | H101 | 167.9° | 69.8° |
| H102 | C10 | N09 | H091 | 6.2° | 120.0° |
| H101 | C10 | N09 | H091 | 112.1° | 120.0° |
| H211 | C21 | C22 | H221 | 0.5° | 0.0° |
