XBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C17 | sing | 1.40Å | 1.34Å | |
| C17 | F20 | sing | 1.40Å | 1.34Å | |
| C17 | F19 | sing | 1.40Å | 1.33Å | |
| C17 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.49Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O05 | C04 | doub | 1.22Å | 1.22Å | |
| C16 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C04 | C06 | sing | 1.47Å | 1.52Å | |
| C04 | N03 | sing | 1.35Å | 1.42Å | |
| C21 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| N28 | O27 | sing | 1.21Å | 1.38Å | Aromatic |
| N28 | C23 | doub | 1.30Å | 1.34Å | Aromatic |
| C02 | N03 | sing | 1.46Å | 1.43Å | |
| C02 | C23 | sing | 1.51Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C06 | N07 | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| O27 | C25 | sing | 1.34Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.36Å | 1.34Å | Aromatic |
| C25 | C24 | doub | 1.35Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C17 | F20 | 109.5° | 109.5° |
| F18 | C17 | F19 | 109.8° | 109.5° |
| F18 | C17 | C14 | 110.0° | 109.4° |
| F20 | C17 | F19 | 110.6° | 109.5° |
| F20 | C17 | C14 | 109.4° | 109.5° |
| F19 | C17 | C14 | 107.5° | 109.5° |
| C17 | C14 | C13 | 119.7° | 120.0° |
| C17 | C14 | C15 | 118.9° | 120.0° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C14 | C13 | H131 | 120.2° | 120.0° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C14 | C15 | H151 | 120.4° | 120.0° |
| C13 | C12 | C11 | 119.0° | 120.0° |
| C12 | C13 | H131 | 120.2° | 120.0° |
| C13 | C12 | H121 | 120.5° | 120.0° |
| C15 | C16 | C11 | 119.4° | 120.0° |
| C16 | C15 | H151 | 120.4° | 120.0° |
| C15 | C16 | H161 | 120.3° | 120.0° |
| C22 | C21 | C06 | 126.2° | 126.5° |
| C22 | C21 | C09 | 126.9° | 126.4° |
| C21 | C22 | H221 | 109.5° | 109.5° |
| C21 | C22 | H223 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| C12 | C11 | C16 | 121.4° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C11 | C12 | H121 | 120.5° | 120.0° |
| O05 | C04 | C06 | 121.9° | 120.0° |
| O05 | C04 | N03 | 121.2° | 120.0° |
| C16 | C11 | C10 | 118.3° | 120.0° |
| C11 | C16 | H161 | 120.3° | 120.0° |
| C11 | C10 | C09 | 113.4° | 109.5° |
| C11 | C10 | H101 | 108.5° | 109.5° |
| C11 | C10 | H102 | 108.5° | 109.4° |
| C06 | C04 | N03 | 116.9° | 120.0° |
| C04 | C06 | C21 | 127.1° | 126.2° |
| C04 | C06 | N07 | 124.3° | 126.2° |
| C04 | N03 | C02 | 121.6° | 120.0° |
| C04 | N03 | H031 | 119.2° | 120.0° |
| C06 | C21 | C09 | 106.9° | 107.1° |
| C21 | C06 | N07 | 108.5° | 107.6° |
| C21 | C09 | C10 | 127.2° | 126.1° |
| C21 | C09 | C08 | 106.6° | 107.9° |
| O27 | N28 | C23 | 108.7° | 111.6° |
| N28 | O27 | C25 | 108.8° | 111.5° |
| N28 | C23 | C02 | 125.3° | 126.8° |
| N28 | C23 | C24 | 107.9° | 106.4° |
| N03 | C02 | C23 | 107.2° | 109.5° |
| N03 | C02 | C01 | 109.6° | 109.5° |
| N03 | C02 | H021 | 109.9° | 109.5° |
| C02 | N03 | H031 | 119.2° | 120.0° |
| C23 | C02 | C01 | 112.7° | 109.4° |
| C02 | C23 | C24 | 126.8° | 126.8° |
| C23 | C02 | H021 | 108.7° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H021 | 108.7° | 109.5° |
| C06 | N07 | C08 | 109.6° | 108.6° |
| C06 | N07 | H071 | 125.2° | 125.7° |
| C10 | C09 | C08 | 126.2° | 126.1° |
| C09 | C10 | H101 | 108.5° | 109.5° |
| C09 | C10 | H102 | 108.5° | 109.5° |
| O27 | C25 | C24 | 106.9° | 106.5° |
| O27 | C25 | C26 | 126.1° | 126.7° |
| C09 | C08 | N07 | 108.5° | 108.9° |
| C09 | C08 | H081 | 125.8° | 125.6° |
| C23 | C24 | C25 | 107.6° | 104.0° |
| C23 | C24 | H241 | 126.2° | 128.0° |
| N07 | C08 | H081 | 125.8° | 125.6° |
| C08 | N07 | H071 | 125.2° | 125.7° |
| C24 | C25 | C26 | 127.0° | 126.8° |
| C25 | C24 | H241 | 126.2° | 128.1° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.4° |
| C25 | C26 | H263 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.4° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C17 | F20 | F19 | 121.1° | 120.0° |
| F18 | C17 | F20 | C14 | 120.6° | 119.9° |
| F18 | C17 | F19 | C14 | 119.6° | 119.9° |
| F18 | C17 | C14 | C13 | 67.3° | 150.0° |
| F18 | C17 | C14 | C15 | 112.8° | 30.0° |
| F20 | C17 | F19 | C14 | 119.4° | 120.0° |
| F20 | C17 | C14 | C13 | 172.3° | 90.0° |
| F20 | C17 | C14 | C15 | 7.6° | 90.0° |
| F19 | C17 | C14 | C13 | 52.2° | 30.0° |
| F19 | C17 | C14 | C15 | 127.7° | 149.9° |
| C17 | C14 | C13 | C15 | 179.9° | 180.0° |
| C17 | C14 | C13 | C12 | 179.7° | 180.0° |
| C17 | C14 | C15 | C16 | 179.7° | 180.0° |
| C17 | C14 | C13 | H131 | 0.3° | 0.3° |
| C17 | C14 | C15 | H151 | 0.3° | 0.2° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C13 | C14 | C15 | H151 | 179.6° | 179.7° |
| C14 | C13 | C12 | H121 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | C11 | 0.0° | 0.2° |
| C15 | C14 | C13 | H131 | 179.6° | 179.7° |
| C14 | C15 | C16 | H161 | 180.0° | 179.7° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.5° |
| C13 | C12 | C11 | C10 | 179.5° | 180.0° |
| C15 | C16 | C11 | C12 | 0.5° | 0.5° |
| C15 | C16 | C11 | H161 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 179.5° | 180.0° |
| C22 | C21 | C06 | C04 | 2.8° | 0.3° |
| C22 | C21 | C06 | C09 | 178.8° | 179.7° |
| C22 | C21 | C06 | N07 | 179.9° | 179.7° |
| C22 | C21 | C09 | C10 | 1.7° | 0.3° |
| C22 | C21 | C09 | C08 | 179.7° | 179.7° |
| C21 | C22 | H221 | H223 | 120.0° | 120.1° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.0° |
| C12 | C11 | C16 | C10 | 179.1° | 179.5° |
| C12 | C11 | C10 | C09 | 3.1° | 90.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C12 | C11 | C16 | H161 | 179.6° | 179.5° |
| C12 | C11 | C10 | H101 | 117.5° | 150.0° |
| C12 | C11 | C10 | H102 | 123.7° | 30.0° |
| O05 | C04 | C06 | N03 | 177.7° | 180.0° |
| O05 | C04 | C06 | C21 | 8.0° | 0.0° |
| O05 | C04 | N03 | C02 | 0.8° | 0.0° |
| O05 | C04 | C06 | N07 | 175.4° | 180.0° |
| O05 | C04 | N03 | H031 | 179.3° | 180.0° |
| C16 | C11 | C10 | C09 | 177.8° | 89.5° |
| C11 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C11 | C12 | H121 | 179.6° | 179.5° |
| C16 | C11 | C10 | H101 | 61.6° | 30.5° |
| C16 | C11 | C10 | H102 | 57.2° | 150.5° |
| C11 | C10 | C09 | C21 | 81.1° | 85.0° |
| C11 | C10 | C09 | H101 | 120.6° | 120.1° |
| C11 | C10 | C09 | H102 | 120.6° | 120.0° |
| C11 | C10 | C09 | C08 | 100.6° | 95.0° |
| C10 | C11 | C12 | H121 | 0.6° | 0.0° |
| C10 | C11 | C16 | H161 | 0.5° | 0.1° |
| C11 | C10 | H101 | H102 | 118.2° | 120.0° |
| C04 | C06 | C21 | N07 | 177.1° | 180.0° |
| C04 | C06 | C21 | C09 | 178.4° | 180.0° |
| C06 | C04 | N03 | C02 | 178.4° | 180.0° |
| C04 | C06 | N07 | C08 | 178.3° | 180.0° |
| C06 | C04 | N03 | H031 | 1.6° | 0.1° |
| C04 | C06 | N07 | H071 | 1.7° | 0.1° |
| N03 | C04 | C06 | C21 | 169.7° | 180.0° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C23 | 145.6° | 155.0° |
| C04 | N03 | C02 | C01 | 91.8° | 85.1° |
| N03 | C04 | C06 | N07 | 7.0° | 0.1° |
| C04 | N03 | C02 | H021 | 27.6° | 35.0° |
| C06 | C21 | C09 | C10 | 179.5° | 180.0° |
| C06 | C21 | C09 | C08 | 0.9° | 0.0° |
| C21 | C06 | N07 | C08 | 1.2° | 0.0° |
| C06 | C21 | C22 | H221 | 90.7° | 90.0° |
| C06 | C21 | C22 | H223 | 149.3° | 150.0° |
| C06 | C21 | C22 | H222 | 29.3° | 30.0° |
| C21 | C06 | N07 | H071 | 178.9° | 179.9° |
| C09 | C21 | C06 | N07 | 1.3° | 0.0° |
| C21 | C09 | C10 | C08 | 178.3° | 180.0° |
| C21 | C09 | C08 | N07 | 0.3° | 0.0° |
| C21 | C09 | C08 | H081 | 179.7° | 180.0° |
| C21 | C09 | C10 | H101 | 158.3° | 35.0° |
| C21 | C09 | C10 | H102 | 39.5° | 155.0° |
| C09 | C21 | C22 | H221 | 90.7° | 90.3° |
| C09 | C21 | C22 | H223 | 29.2° | 29.7° |
| C09 | C21 | C22 | H222 | 149.2° | 149.7° |
| O27 | N28 | C23 | C02 | 178.9° | 179.9° |
| O27 | N28 | C23 | C24 | 0.2° | 0.1° |
| N28 | O27 | C25 | C24 | 0.6° | 0.2° |
| N28 | O27 | C25 | C26 | 179.7° | 179.9° |
| N28 | C23 | C02 | N03 | 117.8° | 24.9° |
| N28 | C23 | C02 | C24 | 179.0° | 179.9° |
| N28 | C23 | C02 | C01 | 121.5° | 95.1° |
| C23 | N28 | O27 | C25 | 0.5° | 0.0° |
| N28 | C23 | C24 | C25 | 0.2° | 0.2° |
| N28 | C23 | C24 | H241 | 179.9° | 180.0° |
| N28 | C23 | C02 | H021 | 0.9° | 145.0° |
| N03 | C02 | C23 | C01 | 120.6° | 120.0° |
| N03 | C02 | C23 | H021 | 118.8° | 120.1° |
| N03 | C02 | C01 | H021 | 120.1° | 120.1° |
| N03 | C02 | C23 | C24 | 61.1° | 155.0° |
| N03 | C02 | C01 | H011 | 180.0° | 180.0° |
| N03 | C02 | C01 | H012 | 60.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C23 | C02 | C01 | H021 | 120.6° | 119.9° |
| C02 | C23 | C24 | C25 | 179.3° | 179.8° |
| C02 | C23 | C24 | H241 | 0.8° | 0.1° |
| C23 | C02 | C01 | H011 | 60.7° | 60.0° |
| C23 | C02 | C01 | H012 | 59.3° | 60.0° |
| C23 | C02 | C01 | H013 | 179.3° | 180.0° |
| C23 | C02 | N03 | H031 | 34.4° | 24.9° |
| C01 | C02 | C23 | C24 | 59.5° | 85.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | N03 | H031 | 88.3° | 95.0° |
| C06 | N07 | C08 | C09 | 0.6° | 0.0° |
| C06 | N07 | C08 | H071 | 180.0° | 179.9° |
| C06 | N07 | C08 | H081 | 179.5° | 180.0° |
| C10 | C09 | C08 | N07 | 178.8° | 180.0° |
| C10 | C09 | C08 | H081 | 1.1° | 0.0° |
| C09 | C10 | H101 | H102 | 118.2° | 120.0° |
| O27 | C25 | C24 | C23 | 0.4° | 0.2° |
| O27 | C25 | C24 | C26 | 179.7° | 180.0° |
| O27 | C25 | C24 | H241 | 179.6° | 180.0° |
| O27 | C25 | C26 | H262 | 0.0° | 90.0° |
| O27 | C25 | C26 | H261 | 120.0° | 30.1° |
| O27 | C25 | C26 | H263 | 120.0° | 150.0° |
| C09 | C08 | N07 | H081 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 20.0° | 145.0° |
| C08 | C09 | C10 | H102 | 138.8° | 25.0° |
| C09 | C08 | N07 | H071 | 179.5° | 179.9° |
| C23 | C24 | C25 | H241 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 179.8° | 179.8° |
| C24 | C23 | C02 | H021 | 179.9° | 35.0° |
| C24 | C25 | C26 | H262 | 179.7° | 90.0° |
| C24 | C25 | C26 | H261 | 59.7° | 149.9° |
| C24 | C25 | C26 | H263 | 60.3° | 30.0° |
| C26 | C25 | C24 | H241 | 0.1° | 0.0° |
| C25 | C26 | H262 | H261 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 119.9° |
| H131 | C13 | C12 | H121 | 0.0° | 0.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 59.9° | 59.9° |
| H012 | C01 | C02 | H021 | 179.9° | 179.9° |
| H013 | C01 | C02 | H021 | 60.1° | 60.1° |
| H021 | C02 | N03 | H031 | 152.4° | 144.9° |
| H081 | C08 | N07 | H071 | 0.5° | 0.1° |
| H221 | C22 | H223 | H222 | 120.0° | 120.0° |
| H262 | C26 | H261 | H263 | 120.0° | 120.1° |
