A1BXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C25 | sing | 1.40Å | 1.35Å | |
| F28 | C25 | sing | 1.40Å | 1.42Å | |
| C25 | F27 | sing | 1.40Å | 1.40Å | |
| C25 | C24 | sing | 1.51Å | 1.47Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
| C30 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | N20 | sing | 1.40Å | 1.40Å | |
| N20 | C19 | sing | 1.39Å | 1.35Å | |
| O01 | C02 | doub | 1.21Å | 1.22Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| N11 | N10 | sing | 1.29Å | 1.38Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| N10 | C09 | doub | 1.30Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.31Å | 1.29Å | |
| C12 | C14 | sing | 1.48Å | 1.42Å | |
| C12 | O13 | sing | 1.35Å | 1.43Å | Aromatic |
| C14 | N15 | doub | 1.33Å | 1.34Å | Aromatic |
| C02 | C06 | sing | 1.51Å | 1.53Å | |
| C02 | N03 | sing | 1.34Å | 1.41Å | |
| C09 | O13 | sing | 1.34Å | 1.41Å | Aromatic |
| C09 | C06 | sing | 1.51Å | 1.47Å | |
| C07 | C06 | sing | 1.51Å | 1.47Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.55Å | 1.61Å | |
| N15 | C16 | sing | 1.32Å | 1.36Å | Aromatic |
| N03 | C04 | sing | 1.47Å | 1.49Å | |
| C05 | C04 | sing | 1.55Å | 1.54Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C25 | F28 | 104.9° | 109.4° |
| F26 | C25 | F27 | 102.8° | 109.5° |
| F26 | C25 | C24 | 109.2° | 109.5° |
| F28 | C25 | F27 | 110.8° | 109.5° |
| F28 | C25 | C24 | 116.2° | 109.5° |
| F27 | C25 | C24 | 111.9° | 109.5° |
| C25 | C24 | C23 | 122.5° | 119.9° |
| C25 | C24 | C29 | 117.4° | 119.9° |
| C23 | C24 | C29 | 120.1° | 120.2° |
| C24 | C23 | C22 | 118.7° | 120.1° |
| C24 | C23 | H231 | 120.6° | 120.0° |
| C24 | C29 | C30 | 121.3° | 120.0° |
| C24 | C29 | H291 | 119.3° | 120.0° |
| C23 | C22 | C21 | 122.8° | 119.9° |
| C23 | C22 | H221 | 118.6° | 120.1° |
| C22 | C23 | H231 | 120.6° | 119.9° |
| C29 | C30 | C21 | 120.7° | 119.9° |
| C30 | C29 | H291 | 119.4° | 120.0° |
| C29 | C30 | H301 | 119.7° | 120.0° |
| C22 | C21 | C30 | 116.4° | 119.8° |
| C22 | C21 | N20 | 121.3° | 120.1° |
| C21 | C22 | H221 | 118.6° | 120.0° |
| C30 | C21 | N20 | 122.4° | 120.1° |
| C21 | C30 | H301 | 119.6° | 120.0° |
| C21 | N20 | C19 | 127.6° | 120.0° |
| C21 | N20 | H201 | 116.2° | 120.0° |
| N20 | C19 | C18 | 118.4° | 120.6° |
| N20 | C19 | C14 | 122.8° | 120.6° |
| C19 | N20 | H201 | 116.2° | 120.0° |
| O01 | C02 | C06 | 126.9° | 124.9° |
| O01 | C02 | N03 | 124.2° | 125.0° |
| C18 | C19 | C14 | 118.7° | 118.9° |
| C19 | C18 | C17 | 120.5° | 118.4° |
| C19 | C18 | H181 | 119.7° | 120.7° |
| C19 | C14 | C12 | 126.8° | 119.8° |
| C19 | C14 | N15 | 122.4° | 120.4° |
| N10 | N11 | C12 | 106.5° | 109.2° |
| N11 | N10 | C09 | 109.3° | 109.6° |
| N11 | C12 | C14 | 125.6° | 126.4° |
| N11 | C12 | O13 | 110.4° | 107.3° |
| C18 | C17 | C16 | 116.6° | 119.5° |
| C18 | C17 | H171 | 121.7° | 120.2° |
| C17 | C18 | H181 | 119.7° | 120.8° |
| N10 | C09 | O13 | 109.9° | 107.7° |
| N10 | C09 | C06 | 124.5° | 126.2° |
| C08 | C07 | C06 | 125.3° | 120.0° |
| C08 | C07 | H071 | 117.4° | 119.9° |
| C07 | C08 | H082 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C14 | C12 | O13 | 124.0° | 126.3° |
| C12 | C14 | N15 | 110.7° | 119.8° |
| C12 | O13 | C09 | 103.8° | 106.3° |
| C14 | N15 | C16 | 118.1° | 121.7° |
| C06 | C02 | N03 | 109.0° | 110.1° |
| C02 | C06 | C09 | 116.2° | 110.5° |
| C02 | C06 | C07 | 102.5° | 110.5° |
| C02 | C06 | C05 | 101.4° | 104.2° |
| C02 | N03 | C04 | 113.1° | 111.3° |
| C02 | N03 | H031 | 123.5° | 124.3° |
| O13 | C09 | C06 | 125.4° | 126.2° |
| C09 | C06 | C07 | 116.6° | 110.5° |
| C09 | C06 | C05 | 110.1° | 110.4° |
| C07 | C06 | C05 | 108.7° | 110.5° |
| C06 | C07 | H071 | 117.3° | 120.1° |
| C17 | C16 | N15 | 123.6° | 121.1° |
| C17 | C16 | H161 | 118.2° | 119.4° |
| C16 | C17 | H171 | 121.7° | 120.3° |
| C06 | C05 | C04 | 104.3° | 101.8° |
| C06 | C05 | H051 | 110.7° | 111.0° |
| C06 | C05 | H052 | 110.7° | 111.0° |
| N15 | C16 | H161 | 118.2° | 119.5° |
| N03 | C04 | C05 | 102.8° | 105.4° |
| N03 | C04 | H041 | 111.1° | 110.2° |
| N03 | C04 | H042 | 111.1° | 110.3° |
| C04 | N03 | H031 | 123.5° | 124.3° |
| C05 | C04 | H041 | 111.1° | 110.3° |
| C05 | C04 | H042 | 111.1° | 110.2° |
| C04 | C05 | H051 | 110.7° | 111.0° |
| C04 | C05 | H052 | 110.7° | 110.9° |
| H041 | C04 | H042 | 109.4° | 110.3° |
| H051 | C05 | H052 | 109.5° | 110.8° |
| H082 | C08 | H081 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C25 | F28 | F27 | 110.3° | 120.0° |
| F26 | C25 | F28 | C24 | 120.6° | 120.0° |
| F26 | C25 | F27 | C24 | 117.0° | 120.0° |
| F26 | C25 | C24 | C23 | 115.6° | 30.0° |
| F26 | C25 | C24 | C29 | 64.6° | 150.0° |
| F28 | C25 | F27 | C24 | 131.3° | 120.0° |
| F28 | C25 | C24 | C23 | 2.7° | 150.0° |
| F28 | C25 | C24 | C29 | 177.1° | 30.0° |
| F27 | C25 | C24 | C23 | 131.3° | 90.0° |
| F27 | C25 | C24 | C29 | 48.5° | 90.0° |
| C25 | C24 | C23 | C29 | 179.8° | 180.0° |
| C25 | C24 | C23 | C22 | 179.8° | 180.0° |
| C25 | C24 | C29 | C30 | 179.4° | 179.8° |
| C25 | C24 | C23 | H231 | 0.2° | 0.0° |
| C25 | C24 | C29 | H291 | 0.6° | 0.0° |
| C24 | C23 | C22 | H231 | 180.0° | 180.0° |
| C23 | C24 | C29 | C30 | 0.8° | 0.2° |
| C24 | C23 | C22 | C21 | 1.0° | 0.0° |
| C24 | C23 | C22 | H221 | 179.0° | 179.9° |
| C23 | C24 | C29 | H291 | 179.2° | 180.0° |
| C29 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C29 | C30 | H291 | 180.0° | 179.8° |
| C24 | C29 | C30 | C21 | 0.6° | 0.5° |
| C29 | C24 | C23 | H231 | 180.0° | 180.0° |
| C24 | C29 | C30 | H301 | 179.4° | 180.0° |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C23 | C22 | C21 | C30 | 1.1° | 0.2° |
| C23 | C22 | C21 | N20 | 179.0° | 180.0° |
| C29 | C30 | C21 | C22 | 0.3° | 0.5° |
| C29 | C30 | C21 | H301 | 180.0° | 179.5° |
| C29 | C30 | C21 | N20 | 179.8° | 179.8° |
| C22 | C21 | C30 | N20 | 179.9° | 179.8° |
| C22 | C21 | N20 | C19 | 14.4° | 173.3° |
| C21 | C22 | C23 | H231 | 179.0° | 180.0° |
| C22 | C21 | C30 | H301 | 179.7° | 180.0° |
| C22 | C21 | N20 | H201 | 165.6° | 6.7° |
| C30 | C21 | N20 | C19 | 165.4° | 6.5° |
| C30 | C21 | C22 | H221 | 178.9° | 179.8° |
| C21 | C30 | C29 | H291 | 179.4° | 179.8° |
| C30 | C21 | N20 | H201 | 14.6° | 173.6° |
| C21 | N20 | C19 | H201 | 180.0° | 179.9° |
| C21 | N20 | C19 | C18 | 40.4° | 100.4° |
| C21 | N20 | C19 | C14 | 140.9° | 79.7° |
| N20 | C21 | C22 | H221 | 1.0° | 0.0° |
| N20 | C21 | C30 | H301 | 0.2° | 0.2° |
| N20 | C19 | C18 | C14 | 178.7° | 179.9° |
| N20 | C19 | C18 | C17 | 179.3° | 179.9° |
| N20 | C19 | C14 | C12 | 0.4° | 0.1° |
| N20 | C19 | C14 | N15 | 179.1° | 179.8° |
| N20 | C19 | C18 | H181 | 0.7° | 0.2° |
| O01 | C02 | C06 | N03 | 179.1° | 179.7° |
| O01 | C02 | C06 | C09 | 80.0° | 45.4° |
| O01 | C02 | C06 | C07 | 48.4° | 77.3° |
| O01 | C02 | C06 | C05 | 160.7° | 164.0° |
| O01 | C02 | N03 | C04 | 178.7° | 179.3° |
| O01 | C02 | N03 | H031 | 1.3° | 0.6° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C18 | C19 | C14 | C12 | 178.3° | 180.0° |
| C18 | C19 | C14 | N15 | 0.4° | 0.3° |
| C19 | C18 | C17 | C16 | 0.4° | 0.3° |
| C19 | C18 | C17 | H171 | 179.6° | 180.0° |
| C18 | C19 | N20 | H201 | 139.6° | 79.7° |
| C19 | C14 | C12 | N11 | 9.7° | 2.6° |
| C14 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C14 | C12 | N15 | 178.8° | 179.7° |
| C19 | C14 | C12 | O13 | 171.1° | 177.1° |
| C19 | C14 | N15 | C16 | 0.2° | 0.3° |
| C14 | C19 | C18 | H181 | 179.4° | 179.7° |
| C14 | C19 | N20 | H201 | 39.1° | 100.2° |
| N10 | N11 | C12 | C14 | 179.8° | 180.0° |
| N10 | N11 | C12 | O13 | 0.9° | 0.3° |
| N11 | N10 | C09 | O13 | 2.0° | 0.0° |
| N11 | N10 | C09 | C06 | 176.8° | 179.8° |
| C12 | N11 | N10 | C09 | 0.7° | 0.2° |
| N11 | C12 | C14 | O13 | 179.3° | 179.7° |
| N11 | C12 | C14 | N15 | 169.2° | 177.1° |
| N11 | C12 | O13 | C09 | 2.0° | 0.2° |
| C18 | C17 | C16 | H171 | 180.0° | 179.6° |
| C18 | C17 | C16 | N15 | 0.2° | 0.3° |
| C18 | C17 | C16 | H161 | 179.8° | 179.7° |
| N10 | C09 | O13 | C12 | 2.4° | 0.1° |
| N10 | C09 | C06 | C02 | 13.2° | 178.7° |
| N10 | C09 | O13 | C06 | 174.8° | 179.8° |
| N10 | C09 | C06 | C07 | 134.3° | 58.7° |
| N10 | C09 | C06 | C05 | 101.4° | 64.0° |
| C08 | C07 | C06 | C02 | 130.8° | 1.4° |
| C08 | C07 | C06 | C09 | 2.7° | 121.2° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 122.4° | 116.2° |
| C07 | C08 | H082 | H081 | 180.0° | 179.9° |
| C14 | C12 | O13 | C09 | 178.6° | 180.0° |
| C12 | C14 | N15 | C16 | 178.7° | 180.0° |
| O13 | C12 | C14 | N15 | 10.1° | 3.2° |
| C12 | O13 | C09 | C06 | 177.2° | 180.0° |
| C14 | N15 | C16 | C17 | 0.1° | 0.0° |
| C14 | N15 | C16 | H161 | 179.9° | 180.0° |
| C02 | C06 | C09 | O13 | 172.8° | 1.5° |
| C02 | C06 | C09 | C07 | 121.1° | 122.6° |
| C02 | C06 | C09 | C05 | 114.5° | 114.7° |
| C02 | C06 | C07 | C05 | 106.8° | 114.8° |
| C06 | C02 | N03 | C04 | 0.4° | 0.4° |
| C02 | C06 | C05 | C04 | 29.1° | 24.8° |
| C02 | C06 | C05 | H051 | 148.3° | 142.9° |
| C02 | C06 | C05 | H052 | 90.1° | 93.3° |
| C02 | C06 | C07 | H071 | 49.2° | 178.5° |
| C06 | C02 | N03 | H031 | 179.6° | 179.7° |
| N03 | C02 | C06 | C09 | 100.9° | 134.9° |
| N03 | C02 | C06 | C07 | 130.7° | 102.5° |
| N03 | C02 | C06 | C05 | 18.4° | 16.3° |
| C02 | N03 | C04 | H031 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 18.8° | 17.0° |
| C02 | N03 | C04 | H041 | 137.7° | 136.0° |
| C02 | N03 | C04 | H042 | 100.2° | 102.0° |
| O13 | C09 | C06 | C07 | 51.6° | 121.2° |
| O13 | C09 | C06 | C05 | 72.7° | 116.2° |
| C09 | C06 | C07 | C05 | 125.1° | 122.6° |
| C09 | C06 | C05 | C04 | 94.5° | 143.5° |
| C09 | C06 | C05 | H051 | 24.7° | 98.4° |
| C09 | C06 | C05 | H052 | 146.3° | 25.3° |
| C09 | C06 | C07 | H071 | 177.3° | 58.9° |
| C07 | C06 | C05 | C04 | 136.7° | 93.9° |
| C07 | C06 | C05 | H051 | 104.2° | 24.2° |
| C07 | C06 | C05 | H052 | 17.5° | 148.0° |
| C06 | C07 | C08 | H082 | 180.0° | 179.9° |
| C06 | C07 | C08 | H081 | 0.0° | 0.0° |
| C17 | C16 | N15 | H161 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 179.5° | 180.0° |
| C06 | C05 | C04 | N03 | 29.0° | 25.4° |
| C06 | C05 | C04 | H051 | 119.2° | 118.1° |
| C06 | C05 | C04 | H052 | 119.2° | 118.2° |
| C06 | C05 | C04 | H041 | 147.9° | 144.4° |
| C06 | C05 | C04 | H042 | 90.0° | 93.6° |
| C06 | C05 | H051 | H052 | 122.4° | 123.9° |
| C05 | C06 | C07 | H071 | 57.6° | 63.7° |
| N15 | C16 | C17 | H171 | 179.8° | 180.0° |
| N03 | C04 | C05 | H041 | 118.9° | 119.0° |
| N03 | C04 | C05 | H042 | 118.9° | 119.1° |
| N03 | C04 | H041 | H042 | 123.1° | 122.0° |
| N03 | C04 | C05 | H051 | 148.1° | 143.5° |
| N03 | C04 | C05 | H052 | 90.2° | 92.8° |
| C05 | C04 | H041 | H042 | 123.1° | 121.9° |
| C04 | C05 | H051 | H052 | 122.4° | 123.8° |
| C05 | C04 | N03 | H031 | 161.3° | 163.0° |
| H161 | C16 | C17 | H171 | 0.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.4° | 0.3° |
| H221 | C22 | C23 | H231 | 1.0° | 0.1° |
| H291 | C29 | C30 | H301 | 0.6° | 0.2° |
| H041 | C04 | C05 | H051 | 92.9° | 97.5° |
| H041 | C04 | C05 | H052 | 28.7° | 26.2° |
| H041 | C04 | N03 | H031 | 42.3° | 44.0° |
| H042 | C04 | C05 | H051 | 29.2° | 24.5° |
| H042 | C04 | C05 | H052 | 150.9° | 148.2° |
| H042 | C04 | N03 | H031 | 79.8° | 78.0° |
| H071 | C07 | C08 | H082 | 0.0° | 0.0° |
| H071 | C07 | C08 | H081 | 180.0° | 179.9° |
