A1JF8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.54Å | 1.61Å | |
| C19 | C20 | sing | 1.54Å | 1.61Å | |
| C18 | C17 | sing | 1.55Å | 1.39Å | |
| C17 | C16 | sing | 1.55Å | 1.66Å | |
| C20 | C16 | sing | 1.54Å | 1.36Å | |
| C16 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C21 | doub | 1.35Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.34Å | Aromatic |
| C21 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| O22 | C10 | doub | 1.22Å | 1.22Å | |
| N14 | N13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.49Å | |
| C10 | N11 | sing | 1.35Å | 1.46Å | |
| C10 | C09 | sing | 1.48Å | 1.58Å | |
| C07 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | N02 | sing | 1.48Å | 1.43Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| O23 | N02 | doub | 1.22Å | 1.18Å | |
| N02 | O01 | sing | 1.22Å | 1.36Å | |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | F08 | sing | 1.35Å | 1.38Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 104.4° | 106.6° |
| C19 | C18 | C17 | 104.6° | 104.2° |
| C19 | C18 | H182 | 110.7° | 110.5° |
| C19 | C18 | H181 | 110.7° | 110.6° |
| C18 | C19 | H191 | 110.7° | 110.0° |
| C18 | C19 | H192 | 110.7° | 110.0° |
| C19 | C20 | C16 | 102.2° | 106.6° |
| C19 | C20 | H202 | 111.3° | 110.1° |
| C19 | C20 | H201 | 111.2° | 110.1° |
| C20 | C19 | H191 | 110.7° | 110.0° |
| C20 | C19 | H192 | 110.7° | 110.0° |
| C18 | C17 | C16 | 103.1° | 102.8° |
| C18 | C17 | H171 | 111.0° | 110.7° |
| C18 | C17 | H172 | 111.0° | 110.9° |
| C17 | C18 | H182 | 110.7° | 110.5° |
| C17 | C18 | H181 | 110.7° | 110.5° |
| C17 | C16 | C20 | 103.1° | 104.2° |
| C17 | C16 | C15 | 116.4° | 110.5° |
| C16 | C17 | H171 | 111.1° | 110.8° |
| C16 | C17 | H172 | 111.1° | 110.8° |
| C17 | C16 | H161 | 105.3° | 110.5° |
| C20 | C16 | C15 | 116.1° | 110.5° |
| C16 | C20 | H202 | 111.2° | 110.0° |
| C16 | C20 | H201 | 111.3° | 110.0° |
| C20 | C16 | H161 | 108.9° | 110.5° |
| C16 | C15 | C21 | 123.4° | 126.1° |
| C16 | C15 | N14 | 128.7° | 126.1° |
| C15 | C16 | H161 | 106.4° | 110.5° |
| C21 | C15 | N14 | 107.8° | 107.9° |
| C15 | C21 | C12 | 106.6° | 107.9° |
| C15 | C21 | H211 | 126.7° | 126.1° |
| C15 | N14 | N13 | 109.5° | 108.0° |
| C15 | N14 | H141 | 125.3° | 126.0° |
| C21 | C12 | N13 | 108.5° | 108.0° |
| C21 | C12 | N11 | 126.9° | 126.0° |
| C12 | C21 | H211 | 126.7° | 126.1° |
| O22 | C10 | N11 | 121.3° | 120.0° |
| O22 | C10 | C09 | 121.5° | 120.0° |
| N14 | N13 | C12 | 107.6° | 108.2° |
| N13 | N14 | H141 | 125.3° | 126.0° |
| N13 | C12 | N11 | 124.6° | 126.0° |
| C12 | N11 | C10 | 123.1° | 120.0° |
| C12 | N11 | H111 | 118.4° | 120.0° |
| N11 | C10 | C09 | 117.0° | 120.0° |
| C10 | N11 | H111 | 118.5° | 120.0° |
| C10 | C09 | C07 | 116.7° | 120.1° |
| C10 | C09 | C03 | 125.4° | 120.1° |
| C09 | C07 | C06 | 120.1° | 119.9° |
| C07 | C09 | C03 | 117.8° | 119.8° |
| C09 | C07 | H071 | 119.9° | 120.1° |
| C07 | C06 | C05 | 120.2° | 120.1° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C09 | C03 | N02 | 118.7° | 120.1° |
| C09 | C03 | C04 | 122.5° | 119.8° |
| C06 | C05 | C04 | 120.0° | 120.3° |
| C06 | C05 | F08 | 120.2° | 119.8° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| N02 | C03 | C04 | 118.8° | 120.1° |
| C03 | N02 | O23 | 117.8° | 120.0° |
| C03 | N02 | O01 | 120.5° | 120.0° |
| C03 | C04 | C05 | 119.2° | 120.2° |
| C03 | C04 | H041 | 120.4° | 119.9° |
| O23 | N02 | O01 | 121.7° | 120.0° |
| C04 | C05 | F08 | 119.7° | 119.9° |
| C05 | C04 | H041 | 120.4° | 119.9° |
| H171 | C17 | H172 | 109.5° | 110.7° |
| H202 | C20 | H201 | 109.5° | 110.0° |
| H182 | C18 | H181 | 109.5° | 110.5° |
| H191 | C19 | H192 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H191 | 119.2° | 119.3° |
| C18 | C19 | C20 | H192 | 119.2° | 119.3° |
| C19 | C18 | C17 | H182 | 119.2° | 118.7° |
| C19 | C18 | C17 | H181 | 119.2° | 118.8° |
| C19 | C18 | C17 | C16 | 29.3° | 38.0° |
| C18 | C19 | C20 | C16 | 25.8° | 0.0° |
| C19 | C18 | C17 | H171 | 89.7° | 156.3° |
| C19 | C18 | C17 | H172 | 148.3° | 80.5° |
| C18 | C19 | C20 | H202 | 144.6° | 119.3° |
| C18 | C19 | C20 | H201 | 93.0° | 119.3° |
| C19 | C18 | H182 | H181 | 122.3° | 122.6° |
| C18 | C19 | H191 | H192 | 122.3° | 121.4° |
| C20 | C19 | C18 | C17 | 5.9° | 23.6° |
| C19 | C20 | C16 | C17 | 42.4° | 23.6° |
| C19 | C20 | C16 | H202 | 118.8° | 119.3° |
| C19 | C20 | C16 | H201 | 118.8° | 119.3° |
| C19 | C20 | C16 | C15 | 170.9° | 142.3° |
| C19 | C20 | H202 | H201 | 123.4° | 121.5° |
| C19 | C20 | C16 | H161 | 69.0° | 95.1° |
| C20 | C19 | C18 | H182 | 125.1° | 95.1° |
| C20 | C19 | C18 | H181 | 113.3° | 142.4° |
| C20 | C19 | H191 | H192 | 122.4° | 121.4° |
| C18 | C17 | C16 | H171 | 118.9° | 118.3° |
| C18 | C17 | C16 | H172 | 119.0° | 118.5° |
| C18 | C17 | C16 | C20 | 49.4° | 38.0° |
| C18 | C17 | C16 | C15 | 177.7° | 156.6° |
| C18 | C17 | H171 | H172 | 122.9° | 123.4° |
| C18 | C17 | C16 | H161 | 64.7° | 80.8° |
| C17 | C18 | H182 | H181 | 122.3° | 122.6° |
| C17 | C18 | C19 | H191 | 125.1° | 95.7° |
| C17 | C18 | C19 | H192 | 113.3° | 142.8° |
| C17 | C16 | C20 | C15 | 128.5° | 118.6° |
| C17 | C16 | C20 | H161 | 111.5° | 118.7° |
| C17 | C16 | C15 | H161 | 117.0° | 122.6° |
| C17 | C16 | C15 | C21 | 157.0° | 145.0° |
| C17 | C16 | C15 | N14 | 20.1° | 35.3° |
| C16 | C17 | H171 | H172 | 123.0° | 123.3° |
| C17 | C16 | C20 | H202 | 161.3° | 95.7° |
| C17 | C16 | C20 | H201 | 76.4° | 142.9° |
| C16 | C17 | C18 | H182 | 148.5° | 80.7° |
| C16 | C17 | C18 | H181 | 89.9° | 156.7° |
| C20 | C16 | C15 | H161 | 121.4° | 122.6° |
| C20 | C16 | C15 | C21 | 81.4° | 100.3° |
| C20 | C16 | C15 | N14 | 101.5° | 79.5° |
| C20 | C16 | C17 | H171 | 69.6° | 156.3° |
| C20 | C16 | C17 | H172 | 168.4° | 80.5° |
| C16 | C20 | H202 | H201 | 123.4° | 121.4° |
| C16 | C20 | C19 | H191 | 93.4° | 119.3° |
| C16 | C20 | C19 | H192 | 145.0° | 119.2° |
| C16 | C15 | C21 | N14 | 177.6° | 179.8° |
| C16 | C15 | C21 | C12 | 178.9° | 179.7° |
| C16 | C15 | N14 | N13 | 178.2° | 179.8° |
| C15 | C16 | C17 | H171 | 58.7° | 85.1° |
| C15 | C16 | C17 | H172 | 63.3° | 38.1° |
| C15 | C16 | C20 | H202 | 70.2° | 23.0° |
| C15 | C16 | C20 | H201 | 52.1° | 98.4° |
| C16 | C15 | C21 | H211 | 1.1° | 0.2° |
| C16 | C15 | N14 | H141 | 1.7° | 0.2° |
| C15 | C21 | C12 | H211 | 180.0° | 179.9° |
| C21 | C15 | N14 | N13 | 0.8° | 0.0° |
| C15 | C21 | C12 | N13 | 1.3° | 0.1° |
| C15 | C21 | C12 | N11 | 178.4° | 180.0° |
| C21 | C15 | N14 | H141 | 179.2° | 179.9° |
| C21 | C15 | C16 | H161 | 40.0° | 22.4° |
| N14 | C15 | C21 | C12 | 1.3° | 0.1° |
| C15 | N14 | N13 | H141 | 180.0° | 179.9° |
| C15 | N14 | N13 | C12 | 0.1° | 0.0° |
| N14 | C15 | C21 | H211 | 178.7° | 180.0° |
| N14 | C15 | C16 | H161 | 137.1° | 157.9° |
| C21 | C12 | N13 | N14 | 0.9° | 0.0° |
| C21 | C12 | N13 | N11 | 177.1° | 180.0° |
| C21 | C12 | N11 | C10 | 16.1° | 0.0° |
| C21 | C12 | N11 | H111 | 164.0° | 179.9° |
| O22 | C10 | N11 | C12 | 0.9° | 0.3° |
| O22 | C10 | N11 | C09 | 175.2° | 179.7° |
| O22 | C10 | C09 | C07 | 107.7° | 125.1° |
| O22 | C10 | C09 | C03 | 67.9° | 55.4° |
| O22 | C10 | N11 | H111 | 179.1° | 179.7° |
| N14 | N13 | C12 | N11 | 178.0° | 180.0° |
| N13 | C12 | N11 | C10 | 167.4° | 180.0° |
| N13 | C12 | C21 | H211 | 178.7° | 180.0° |
| N13 | C12 | N11 | H111 | 12.6° | 0.0° |
| C12 | N13 | N14 | H141 | 179.9° | 179.9° |
| C12 | N11 | C10 | H111 | 180.0° | 180.0° |
| C12 | N11 | C10 | C09 | 176.0° | 180.0° |
| N11 | C12 | C21 | H211 | 1.7° | 0.1° |
| N11 | C10 | C09 | C07 | 67.5° | 54.6° |
| N11 | C10 | C09 | C03 | 116.9° | 124.9° |
| C10 | C09 | C07 | C03 | 176.0° | 179.5° |
| C10 | C09 | C07 | C06 | 177.8° | 180.0° |
| C10 | C09 | C03 | N02 | 4.3° | 0.3° |
| C10 | C09 | C03 | C04 | 176.5° | 180.0° |
| C10 | C09 | C07 | H071 | 2.2° | 0.5° |
| C09 | C10 | N11 | H111 | 4.0° | 0.0° |
| C09 | C07 | C06 | H071 | 180.0° | 179.5° |
| C09 | C07 | C06 | C05 | 1.1° | 0.2° |
| C07 | C09 | C03 | N02 | 179.9° | 179.7° |
| C07 | C09 | C03 | C04 | 0.9° | 0.5° |
| C09 | C07 | C06 | H061 | 178.9° | 179.7° |
| C06 | C07 | C09 | C03 | 1.9° | 0.5° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.6° | 0.0° |
| C07 | C06 | C05 | F08 | 179.4° | 180.0° |
| C09 | C03 | N02 | C04 | 179.2° | 179.8° |
| C09 | C03 | N02 | O23 | 30.4° | 6.9° |
| C09 | C03 | N02 | O01 | 148.6° | 173.1° |
| C09 | C03 | C04 | C05 | 0.8° | 0.2° |
| C09 | C03 | C04 | H041 | 179.2° | 179.8° |
| C03 | C09 | C07 | H071 | 178.2° | 180.0° |
| C06 | C05 | C04 | C03 | 1.6° | 0.0° |
| C06 | C05 | C04 | F08 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 178.4° | 180.0° |
| C05 | C06 | C07 | H071 | 178.9° | 179.7° |
| C03 | N02 | O23 | O01 | 179.0° | 180.0° |
| N02 | C03 | C04 | C05 | 178.4° | 180.0° |
| N02 | C03 | C04 | H041 | 1.6° | 0.0° |
| C04 | C03 | N02 | O23 | 148.8° | 173.3° |
| C04 | C03 | N02 | O01 | 32.2° | 6.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | F08 | 178.5° | 180.0° |
| C04 | C05 | C06 | H061 | 179.3° | 180.0° |
| F08 | C05 | C04 | H041 | 1.5° | 0.0° |
| F08 | C05 | C06 | H061 | 0.6° | 0.0° |
| H171 | C17 | C16 | H161 | 176.4° | 37.5° |
| H171 | C17 | C18 | H182 | 29.5° | 37.6° |
| H171 | C17 | C18 | H181 | 151.1° | 84.9° |
| H172 | C17 | C16 | H161 | 54.3° | 160.7° |
| H172 | C17 | C18 | H182 | 92.5° | 160.9° |
| H172 | C17 | C18 | H181 | 29.1° | 38.3° |
| H202 | C20 | C16 | H161 | 49.8° | 145.6° |
| H202 | C20 | C19 | H191 | 25.4° | 0.0° |
| H202 | C20 | C19 | H192 | 96.2° | 121.5° |
| H201 | C20 | C16 | H161 | 172.2° | 24.2° |
| H201 | C20 | C19 | H191 | 147.8° | 121.4° |
| H201 | C20 | C19 | H192 | 26.2° | 0.0° |
| H061 | C06 | C07 | H071 | 1.1° | 0.3° |
| H182 | C18 | C19 | H191 | 115.7° | 145.7° |
| H182 | C18 | C19 | H192 | 5.9° | 24.2° |
| H181 | C18 | C19 | H191 | 5.9° | 23.1° |
| H181 | C18 | C19 | H192 | 127.5° | 98.4° |
