A1CHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F16 | C14 | sing | 1.40Å | 1.35Å | |
| F15 | C14 | sing | 1.40Å | 1.35Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C14 | F17 | sing | 1.40Å | 1.35Å | |
| F28 | C25 | sing | 1.40Å | 1.36Å | |
| S24 | C23 | sing | 1.77Å | 1.80Å | Aromatic |
| S24 | C04 | sing | 1.77Å | 1.83Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.29Å | Aromatic |
| N22 | C21 | sing | 1.34Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C23 | N06 | sing | 1.36Å | 1.37Å | Aromatic |
| F26 | C25 | sing | 1.40Å | 1.34Å | |
| C25 | C21 | sing | 1.51Å | 1.46Å | |
| C25 | F27 | sing | 1.40Å | 1.36Å | |
| C21 | C07 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.51Å | 1.49Å | |
| C04 | N05 | doub | 1.29Å | 1.26Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.55Å | |
| C11 | C18 | sing | 1.55Å | 1.54Å | |
| N06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| N06 | N05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.43Å | 1.43Å | |
| C10 | N09 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | sing | 1.51Å | 1.50Å | |
| O02 | C01 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| N09 | C08 | sing | 1.47Å | 1.45Å | |
| N09 | C19 | sing | 1.34Å | 1.36Å | |
| C19 | O20 | doub | 1.21Å | 1.21Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F16 | C14 | F15 | 107.7° | 109.5° |
| F16 | C14 | C13 | 111.1° | 109.5° |
| F16 | C14 | F17 | 106.9° | 109.5° |
| F15 | C14 | C13 | 112.0° | 109.5° |
| F15 | C14 | F17 | 107.5° | 109.4° |
| C13 | C14 | F17 | 111.4° | 109.5° |
| C14 | C13 | C12 | 110.6° | 109.4° |
| C14 | C13 | H132 | 109.2° | 109.5° |
| C14 | C13 | H131 | 109.2° | 109.5° |
| F28 | C25 | F26 | 106.0° | 109.5° |
| F28 | C25 | C21 | 114.4° | 109.5° |
| F28 | C25 | F27 | 105.4° | 109.5° |
| C23 | S24 | C04 | 85.8° | 94.3° |
| S24 | C23 | N22 | 140.8° | 145.0° |
| S24 | C23 | N06 | 108.7° | 105.4° |
| S24 | C04 | C03 | 119.7° | 127.0° |
| S24 | C04 | N05 | 117.2° | 105.9° |
| C23 | N22 | C21 | 105.5° | 109.0° |
| N22 | C23 | N06 | 110.5° | 109.6° |
| N22 | C21 | C25 | 120.9° | 125.8° |
| N22 | C21 | C07 | 111.3° | 108.3° |
| C13 | C12 | C11 | 112.3° | 109.5° |
| C13 | C12 | H121 | 108.8° | 109.4° |
| C13 | C12 | H122 | 108.8° | 109.5° |
| C12 | C13 | H132 | 109.2° | 109.5° |
| C12 | C13 | H131 | 109.2° | 109.5° |
| C23 | N06 | C07 | 109.5° | 105.6° |
| C23 | N06 | N05 | 118.7° | 115.0° |
| F26 | C25 | C21 | 112.3° | 109.5° |
| F26 | C25 | F27 | 107.6° | 109.4° |
| C21 | C25 | F27 | 110.8° | 109.5° |
| C25 | C21 | C07 | 127.8° | 125.9° |
| C21 | C07 | N06 | 103.2° | 107.5° |
| C21 | C07 | C08 | 133.2° | 126.2° |
| C12 | C11 | C10 | 112.7° | 111.0° |
| C12 | C11 | C18 | 115.2° | 110.9° |
| C12 | C11 | H111 | 108.9° | 110.9° |
| C11 | C12 | H121 | 108.7° | 109.4° |
| C11 | C12 | H122 | 108.8° | 109.5° |
| C03 | C04 | N05 | 123.1° | 127.0° |
| C04 | C03 | O02 | 105.5° | 109.5° |
| C04 | C03 | H031 | 110.4° | 109.4° |
| C04 | C03 | H032 | 110.4° | 109.5° |
| C04 | N05 | N06 | 109.6° | 119.3° |
| C10 | C11 | C18 | 102.3° | 101.8° |
| C11 | C10 | N09 | 101.7° | 105.5° |
| C11 | C10 | H101 | 111.4° | 110.3° |
| C11 | C10 | H102 | 111.4° | 110.3° |
| C10 | C11 | H111 | 108.6° | 111.0° |
| C11 | C18 | C19 | 103.2° | 104.2° |
| C18 | C11 | H111 | 108.7° | 111.0° |
| C11 | C18 | H182 | 111.0° | 110.5° |
| C11 | C18 | H181 | 111.0° | 110.5° |
| C07 | N06 | N05 | 131.8° | 139.4° |
| N06 | C07 | C08 | 123.5° | 126.3° |
| C03 | O02 | C01 | 116.0° | 114.0° |
| O02 | C03 | H031 | 110.5° | 109.5° |
| O02 | C03 | H032 | 110.5° | 109.5° |
| C10 | N09 | C08 | 125.4° | 124.3° |
| C10 | N09 | C19 | 113.8° | 111.3° |
| N09 | C10 | H101 | 111.4° | 110.3° |
| N09 | C10 | H102 | 111.4° | 110.2° |
| C07 | C08 | N09 | 113.9° | 109.4° |
| C07 | C08 | H082 | 108.4° | 109.5° |
| C07 | C08 | H081 | 108.4° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.4° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| C18 | C19 | N09 | 107.1° | 110.1° |
| C18 | C19 | O20 | 128.5° | 124.9° |
| C19 | C18 | H182 | 111.1° | 110.4° |
| C19 | C18 | H181 | 111.0° | 110.5° |
| C08 | N09 | C19 | 120.8° | 124.3° |
| N09 | C08 | H082 | 108.3° | 109.5° |
| N09 | C08 | H081 | 108.4° | 109.5° |
| N09 | C19 | O20 | 124.4° | 125.0° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 110.2° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F16 | C14 | F15 | C13 | 122.5° | 120.0° |
| F16 | C14 | F15 | F17 | 114.8° | 120.0° |
| F16 | C14 | C13 | F17 | 119.1° | 120.0° |
| F16 | C14 | C13 | C12 | 92.8° | 60.0° |
| F16 | C14 | C13 | H132 | 27.4° | 180.0° |
| F16 | C14 | C13 | H131 | 147.1° | 60.0° |
| F15 | C14 | C13 | F17 | 120.4° | 120.0° |
| F15 | C14 | C13 | C12 | 146.7° | 180.0° |
| F15 | C14 | C13 | H132 | 93.2° | 60.0° |
| F15 | C14 | C13 | H131 | 26.5° | 60.0° |
| C14 | C13 | C12 | H132 | 120.2° | 120.0° |
| C14 | C13 | C12 | H131 | 120.1° | 120.0° |
| C14 | C13 | C12 | C11 | 170.0° | 180.0° |
| C14 | C13 | C12 | H121 | 69.5° | 60.1° |
| C14 | C13 | C12 | H122 | 49.6° | 60.0° |
| C14 | C13 | H132 | H131 | 119.5° | 120.0° |
| F17 | C14 | C13 | C12 | 26.3° | 60.0° |
| F17 | C14 | C13 | H132 | 146.4° | 60.0° |
| F17 | C14 | C13 | H131 | 93.9° | 180.0° |
| F28 | C25 | C21 | N22 | 75.0° | 30.0° |
| F28 | C25 | F26 | C21 | 125.5° | 120.0° |
| F28 | C25 | F26 | F27 | 112.3° | 120.0° |
| F28 | C25 | C21 | F27 | 118.9° | 120.0° |
| F28 | C25 | C21 | C07 | 104.5° | 150.0° |
| S24 | C23 | N22 | N06 | 179.5° | 179.9° |
| S24 | C23 | N22 | C21 | 179.7° | 180.0° |
| C23 | S24 | C04 | C03 | 179.7° | 180.0° |
| C23 | S24 | C04 | N05 | 0.0° | 0.4° |
| S24 | C23 | N06 | C07 | 179.8° | 180.0° |
| S24 | C23 | N06 | N05 | 0.3° | 0.3° |
| C04 | S24 | C23 | N22 | 179.7° | 179.7° |
| C04 | S24 | C23 | N06 | 0.2° | 0.4° |
| S24 | C04 | C03 | N05 | 179.7° | 179.6° |
| S24 | C04 | N05 | N06 | 0.2° | 0.3° |
| S24 | C04 | C03 | O02 | 138.6° | 179.7° |
| S24 | C04 | C03 | H031 | 102.0° | 60.4° |
| S24 | C04 | C03 | H032 | 19.3° | 59.6° |
| C23 | N22 | C21 | C25 | 179.8° | 180.0° |
| C23 | N22 | C21 | C07 | 0.3° | 0.1° |
| N22 | C23 | N06 | C07 | 0.5° | 0.0° |
| N22 | C23 | N06 | N05 | 180.0° | 179.8° |
| C21 | N22 | C23 | N06 | 0.2° | 0.1° |
| N22 | C21 | C25 | F26 | 45.8° | 150.1° |
| N22 | C21 | C25 | C07 | 179.4° | 179.9° |
| N22 | C21 | C25 | F27 | 166.2° | 90.0° |
| N22 | C21 | C07 | N06 | 0.6° | 0.0° |
| N22 | C21 | C07 | C08 | 178.9° | 180.0° |
| C13 | C12 | C11 | H121 | 120.4° | 119.9° |
| C13 | C12 | C11 | H122 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 159.7° | 175.0° |
| C13 | C12 | C11 | C18 | 83.3° | 72.6° |
| C13 | C12 | C11 | H111 | 39.1° | 51.1° |
| C13 | C12 | H121 | H122 | 118.7° | 120.1° |
| C12 | C13 | H132 | H131 | 119.5° | 120.0° |
| C23 | N06 | C07 | C21 | 0.7° | 0.0° |
| C23 | N06 | N05 | C04 | 0.3° | 0.0° |
| C23 | N06 | C07 | N05 | 179.4° | 179.7° |
| C23 | N06 | C07 | C08 | 179.2° | 180.0° |
| F26 | C25 | C21 | F27 | 120.4° | 119.9° |
| F26 | C25 | C21 | C07 | 134.7° | 30.0° |
| C25 | C21 | C07 | N06 | 179.9° | 180.0° |
| C25 | C21 | C07 | C08 | 1.6° | 0.0° |
| F27 | C25 | C21 | C07 | 14.4° | 89.9° |
| C21 | C07 | N06 | C08 | 178.6° | 180.0° |
| C21 | C07 | N06 | N05 | 180.0° | 179.7° |
| C21 | C07 | C08 | N09 | 78.6° | 90.0° |
| C21 | C07 | C08 | H082 | 42.0° | 30.0° |
| C21 | C07 | C08 | H081 | 160.7° | 150.0° |
| C12 | C11 | C10 | C18 | 124.4° | 118.1° |
| C12 | C11 | C10 | H111 | 120.8° | 123.8° |
| C12 | C11 | C18 | H111 | 122.5° | 123.7° |
| C12 | C11 | C10 | N09 | 156.5° | 92.7° |
| C12 | C11 | C18 | C19 | 155.1° | 93.3° |
| C12 | C11 | C10 | H101 | 37.8° | 26.3° |
| C12 | C11 | C10 | H102 | 84.7° | 148.3° |
| C11 | C12 | H121 | H122 | 118.7° | 120.0° |
| C11 | C12 | C13 | H132 | 49.9° | 60.1° |
| C11 | C12 | C13 | H131 | 69.8° | 60.0° |
| C12 | C11 | C18 | H182 | 85.9° | 148.0° |
| C12 | C11 | C18 | H181 | 36.1° | 25.3° |
| C03 | C04 | N05 | N06 | 179.9° | 180.0° |
| C04 | C03 | O02 | H031 | 119.3° | 119.9° |
| C04 | C03 | O02 | H032 | 119.4° | 120.0° |
| C04 | C03 | O02 | C01 | 83.1° | 180.0° |
| C04 | C03 | H031 | H032 | 121.8° | 120.0° |
| C04 | N05 | N06 | C07 | 179.7° | 179.6° |
| N05 | C04 | C03 | O02 | 41.0° | 0.1° |
| N05 | C04 | C03 | H031 | 78.3° | 120.1° |
| N05 | C04 | C03 | H032 | 160.4° | 120.0° |
| C10 | C11 | C18 | H111 | 114.8° | 118.2° |
| C11 | C10 | N09 | H101 | 118.7° | 119.0° |
| C11 | C10 | N09 | H102 | 118.7° | 119.0° |
| C10 | C11 | C18 | C19 | 32.4° | 24.8° |
| C11 | C10 | N09 | C08 | 159.9° | 163.0° |
| C11 | C10 | N09 | C19 | 21.1° | 17.0° |
| C11 | C10 | H101 | H102 | 123.6° | 122.0° |
| C10 | C11 | C12 | H121 | 79.8° | 55.1° |
| C10 | C11 | C12 | H122 | 39.3° | 65.0° |
| C10 | C11 | C18 | H182 | 151.5° | 93.9° |
| C10 | C11 | C18 | H181 | 86.5° | 143.4° |
| C18 | C11 | C10 | N09 | 32.1° | 25.4° |
| C11 | C18 | C19 | H182 | 119.0° | 118.7° |
| C11 | C18 | C19 | H181 | 119.0° | 118.7° |
| C11 | C18 | C19 | N09 | 20.8° | 16.2° |
| C11 | C18 | C19 | O20 | 159.1° | 163.7° |
| C18 | C11 | C10 | H101 | 86.6° | 144.4° |
| C18 | C11 | C10 | H102 | 150.9° | 93.6° |
| C18 | C11 | C12 | H121 | 37.1° | 167.4° |
| C18 | C11 | C12 | H122 | 156.3° | 47.4° |
| C11 | C18 | H182 | H181 | 122.9° | 122.7° |
| N06 | C07 | C08 | N09 | 103.3° | 90.0° |
| N06 | C07 | C08 | H082 | 136.0° | 150.0° |
| N06 | C07 | C08 | H081 | 17.4° | 30.0° |
| N05 | N06 | C07 | C08 | 1.4° | 0.3° |
| C03 | O02 | C01 | H012 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 59.9° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | H031 | H032 | 121.9° | 120.1° |
| C10 | N09 | C08 | C07 | 60.4° | 90.0° |
| C10 | N09 | C19 | C18 | 0.4° | 0.4° |
| C10 | N09 | C08 | C19 | 178.9° | 180.0° |
| C10 | N09 | C19 | O20 | 179.8° | 179.6° |
| C10 | N09 | C08 | H082 | 60.3° | 29.9° |
| C10 | N09 | C08 | H081 | 178.9° | 150.0° |
| N09 | C10 | H101 | H102 | 123.6° | 121.9° |
| N09 | C10 | C11 | H111 | 82.7° | 143.5° |
| C07 | C08 | N09 | H082 | 120.7° | 120.0° |
| C07 | C08 | N09 | H081 | 120.7° | 120.0° |
| C07 | C08 | N09 | C19 | 120.7° | 90.0° |
| C07 | C08 | H082 | H081 | 118.0° | 120.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.1° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | O02 | C03 | H031 | 36.3° | 60.0° |
| C01 | O02 | C03 | H032 | 157.6° | 60.0° |
| C18 | C19 | N09 | C08 | 179.4° | 179.6° |
| C18 | C19 | N09 | O20 | 179.9° | 180.0° |
| C19 | C18 | C11 | H111 | 82.3° | 142.9° |
| C19 | C18 | H182 | H181 | 122.9° | 122.6° |
| C08 | N09 | C19 | O20 | 0.7° | 0.4° |
| N09 | C08 | H082 | H081 | 118.0° | 120.0° |
| C08 | N09 | C10 | H101 | 81.3° | 43.9° |
| C08 | N09 | C10 | H102 | 41.2° | 78.0° |
| C19 | N09 | C08 | H082 | 118.6° | 150.0° |
| C19 | N09 | C08 | H081 | 0.0° | 30.0° |
| C19 | N09 | C10 | H101 | 97.6° | 136.0° |
| C19 | N09 | C10 | H102 | 139.9° | 102.0° |
| N09 | C19 | C18 | H182 | 139.8° | 102.4° |
| N09 | C19 | C18 | H181 | 98.2° | 134.9° |
| O20 | C19 | C18 | H182 | 40.1° | 77.6° |
| O20 | C19 | C18 | H181 | 81.9° | 45.0° |
| H012 | C01 | H011 | H013 | 120.0° | 119.9° |
| H101 | C10 | C11 | H111 | 158.5° | 97.4° |
| H102 | C10 | C11 | H111 | 36.0° | 24.5° |
| H111 | C11 | C12 | H121 | 159.6° | 68.8° |
| H111 | C11 | C12 | H122 | 81.3° | 171.2° |
| H111 | C11 | C18 | H182 | 36.7° | 24.3° |
| H111 | C11 | C18 | H181 | 158.7° | 98.4° |
| H121 | C12 | C13 | H132 | 170.3° | 180.0° |
| H121 | C12 | C13 | H131 | 50.6° | 59.9° |
| H122 | C12 | C13 | H132 | 70.5° | 60.0° |
| H122 | C12 | C13 | H131 | 169.8° | 180.0° |
