A1A6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C06 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C04 | C05 | doub | 1.34Å | 1.51Å | |
| C04 | N03 | sing | 1.37Å | 1.45Å | |
| C05 | C09 | sing | 1.46Å | 1.54Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | N03 | sing | 1.46Å | 1.46Å | |
| N03 | C27 | sing | 1.35Å | 1.47Å | |
| N12 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C11 | C13 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | doub | 1.37Å | 1.43Å | Aromatic |
| C09 | C26 | sing | 1.47Å | 1.39Å | Aromatic |
| C10 | N23 | sing | 1.35Å | 1.34Å | Aromatic |
| C27 | C26 | sing | 1.47Å | 1.56Å | |
| C27 | O28 | doub | 1.22Å | 1.19Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | N25 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| N23 | N25 | sing | 1.29Å | 1.37Å | Aromatic |
| N23 | C24 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.53Å | |
| F20 | C19 | sing | 1.40Å | 1.37Å | |
| C19 | F22 | sing | 1.40Å | 1.37Å | |
| C19 | F21 | sing | 1.40Å | 1.37Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| N12 | H1 | sing | 1.01Å | 1.00Å | |
| N12 | H122 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C06 | 60.4° | 60.0° |
| C08 | C07 | C06 | 60.0° | 60.0° |
| C08 | C07 | H071 | 120.0° | 117.5° |
| C08 | C07 | H072 | 120.0° | 117.5° |
| C07 | C08 | H081 | 119.9° | 117.5° |
| C07 | C08 | H082 | 119.9° | 117.5° |
| C08 | C06 | C07 | 59.6° | 60.0° |
| C08 | C06 | C05 | 142.7° | 117.5° |
| C08 | C06 | H061 | 108.6° | 117.5° |
| C06 | C08 | H081 | 119.9° | 117.4° |
| C06 | C08 | H082 | 119.9° | 117.5° |
| C07 | C06 | C05 | 104.9° | 117.5° |
| C07 | C06 | H061 | 108.6° | 117.5° |
| C06 | C07 | H071 | 120.0° | 117.6° |
| C06 | C07 | H072 | 120.0° | 117.5° |
| C06 | C05 | C04 | 117.2° | 120.4° |
| C06 | C05 | C09 | 122.6° | 120.3° |
| C05 | C06 | H061 | 108.5° | 115.5° |
| C05 | C04 | N03 | 120.3° | 123.0° |
| C04 | C05 | C09 | 120.2° | 119.3° |
| C05 | C04 | H041 | 119.8° | 118.5° |
| C04 | N03 | C02 | 120.5° | 118.4° |
| C04 | N03 | C27 | 119.6° | 123.1° |
| N03 | C04 | H041 | 119.8° | 118.5° |
| C05 | C09 | C10 | 135.6° | 137.3° |
| C05 | C09 | C26 | 118.6° | 118.0° |
| C01 | C02 | N03 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.5° | 109.4° |
| C01 | C02 | H022 | 109.5° | 109.5° |
| C02 | N03 | C27 | 119.9° | 118.4° |
| N03 | C02 | H021 | 109.4° | 109.4° |
| N03 | C02 | H022 | 109.5° | 109.5° |
| N03 | C27 | C26 | 120.1° | 119.2° |
| N03 | C27 | O28 | 119.8° | 120.4° |
| N12 | C11 | C10 | 110.0° | 109.4° |
| N12 | C11 | C13 | 109.8° | 109.4° |
| N12 | C11 | H111 | 110.2° | 109.5° |
| C11 | N12 | H1 | 109.5° | 111.0° |
| C11 | N12 | H122 | 109.5° | 111.0° |
| C10 | C11 | C13 | 108.5° | 109.5° |
| C11 | C10 | C09 | 127.4° | 126.6° |
| C11 | C10 | N23 | 124.7° | 126.6° |
| C10 | C11 | H111 | 109.1° | 109.5° |
| C11 | C13 | C14 | 120.4° | 120.4° |
| C11 | C13 | C18 | 120.0° | 120.5° |
| C13 | C11 | H111 | 109.2° | 109.5° |
| C10 | C09 | C26 | 105.8° | 104.7° |
| C09 | C10 | N23 | 107.9° | 106.8° |
| C09 | C26 | C27 | 121.2° | 117.4° |
| C09 | C26 | N25 | 108.2° | 105.9° |
| C10 | N23 | N25 | 108.7° | 111.8° |
| C10 | N23 | C24 | 126.8° | 124.1° |
| C26 | C27 | O28 | 120.1° | 120.4° |
| C27 | C26 | N25 | 130.6° | 136.7° |
| C14 | C13 | C18 | 119.6° | 119.1° |
| C13 | C14 | C15 | 118.3° | 118.4° |
| C13 | C14 | H141 | 120.9° | 120.8° |
| C13 | C18 | N17 | 120.3° | 120.8° |
| C13 | C18 | H181 | 119.8° | 119.6° |
| C26 | N25 | N23 | 109.4° | 110.8° |
| C14 | C15 | C16 | 119.2° | 119.1° |
| C15 | C14 | H141 | 120.8° | 120.8° |
| C14 | C15 | H151 | 120.4° | 120.4° |
| C18 | N17 | C16 | 121.7° | 121.7° |
| N17 | C18 | H181 | 119.9° | 119.6° |
| N25 | N23 | C24 | 124.6° | 124.1° |
| N23 | C24 | H243 | 109.5° | 109.5° |
| N23 | C24 | H242 | 109.5° | 109.4° |
| N23 | C24 | H241 | 109.5° | 109.5° |
| C15 | C16 | N17 | 120.8° | 120.8° |
| C15 | C16 | C19 | 119.6° | 119.6° |
| C16 | C15 | H151 | 120.4° | 120.4° |
| N17 | C16 | C19 | 119.6° | 119.6° |
| C16 | C19 | F20 | 108.2° | 109.4° |
| C16 | C19 | F22 | 110.0° | 109.5° |
| C16 | C19 | F21 | 109.4° | 109.5° |
| F20 | C19 | F22 | 109.3° | 109.5° |
| F20 | C19 | F21 | 110.0° | 109.4° |
| F22 | C19 | F21 | 110.0° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H071 | C07 | H072 | 109.5° | 115.5° |
| H081 | C08 | H082 | 109.5° | 115.6° |
| H243 | C24 | H242 | 109.5° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H1 | N12 | H122 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C06 | H081 | 109.6° | 107.5° |
| C07 | C08 | C06 | H082 | 109.6° | 107.5° |
| C08 | C07 | C06 | H071 | 109.5° | 107.5° |
| C08 | C07 | C06 | H072 | 109.5° | 107.5° |
| C07 | C08 | C06 | C05 | 73.9° | 107.5° |
| C07 | C08 | C06 | H061 | 101.1° | 107.5° |
| C08 | C07 | H071 | H072 | 144.7° | 145.7° |
| C07 | C08 | H081 | H082 | 144.5° | 145.7° |
| C08 | C06 | C05 | H061 | 175.0° | 145.7° |
| C08 | C06 | C05 | C04 | 125.2° | 34.9° |
| C08 | C06 | C05 | C09 | 54.9° | 145.0° |
| C06 | C08 | H081 | H082 | 144.5° | 145.7° |
| C07 | C06 | C05 | H061 | 115.9° | 145.6° |
| C07 | C06 | C05 | C04 | 66.1° | 103.6° |
| C07 | C06 | C05 | C09 | 114.0° | 76.3° |
| C06 | C07 | H071 | H072 | 144.8° | 145.7° |
| C06 | C05 | C04 | C09 | 179.9° | 180.0° |
| C06 | C05 | C04 | N03 | 180.0° | 180.0° |
| C06 | C05 | C09 | C10 | 0.0° | 0.0° |
| C06 | C05 | C09 | C26 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 0.0° | 0.3° |
| C05 | C06 | C07 | H071 | 33.5° | 145.0° |
| C05 | C06 | C07 | H072 | 107.6° | 0.0° |
| C05 | C06 | C08 | H081 | 176.5° | 0.0° |
| C05 | C06 | C08 | H082 | 35.7° | 145.0° |
| C05 | C04 | N03 | H041 | 180.0° | 179.6° |
| C05 | C04 | N03 | C02 | 179.7° | 179.9° |
| C05 | C04 | N03 | C27 | 0.2° | 0.1° |
| C04 | C05 | C09 | C10 | 179.9° | 179.9° |
| C04 | C05 | C09 | C26 | 0.0° | 0.0° |
| C04 | C05 | C06 | H061 | 49.8° | 110.8° |
| N03 | C04 | C05 | C09 | 0.1° | 0.1° |
| C04 | N03 | C02 | C01 | 105.7° | 89.9° |
| C04 | N03 | C02 | C27 | 179.5° | 180.0° |
| C04 | N03 | C27 | C26 | 0.2° | 0.0° |
| C04 | N03 | C27 | O28 | 179.9° | 179.9° |
| C04 | N03 | C02 | H021 | 14.3° | 30.0° |
| C04 | N03 | C02 | H022 | 134.2° | 150.0° |
| C05 | C09 | C10 | C11 | 0.2° | 0.1° |
| C05 | C09 | C10 | C26 | 179.9° | 179.9° |
| C05 | C09 | C10 | N23 | 179.9° | 180.0° |
| C05 | C09 | C26 | C27 | 0.0° | 0.0° |
| C05 | C09 | C26 | N25 | 179.9° | 180.0° |
| C09 | C05 | C04 | H041 | 180.0° | 179.7° |
| C09 | C05 | C06 | H061 | 130.1° | 69.3° |
| C01 | C02 | N03 | H021 | 120.0° | 120.0° |
| C01 | C02 | N03 | H022 | 120.0° | 120.0° |
| C01 | C02 | N03 | C27 | 73.8° | 90.0° |
| C02 | C01 | H012 | H011 | 120.1° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 120.0° | 120.0° |
| C02 | N03 | C27 | C26 | 179.8° | 180.0° |
| C02 | N03 | C27 | O28 | 0.4° | 0.0° |
| N03 | C02 | C01 | H012 | 180.0° | 60.0° |
| N03 | C02 | C01 | H011 | 60.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 179.9° |
| N03 | C02 | H021 | H022 | 120.0° | 120.0° |
| C02 | N03 | C04 | H041 | 0.3° | 0.3° |
| N03 | C27 | C26 | C09 | 0.1° | 0.0° |
| N03 | C27 | C26 | O28 | 179.8° | 180.0° |
| N03 | C27 | C26 | N25 | 179.8° | 180.0° |
| C27 | N03 | C02 | H021 | 166.2° | 150.0° |
| C27 | N03 | C02 | H022 | 46.2° | 30.0° |
| C27 | N03 | C04 | H041 | 179.8° | 179.7° |
| N12 | C11 | C10 | C13 | 120.1° | 120.0° |
| N12 | C11 | C10 | H111 | 121.1° | 120.0° |
| N12 | C11 | C13 | H111 | 121.0° | 120.0° |
| N12 | C11 | C10 | C09 | 118.2° | 131.1° |
| N12 | C11 | C10 | N23 | 62.1° | 49.0° |
| N12 | C11 | C13 | C14 | 20.7° | 153.5° |
| N12 | C11 | C13 | C18 | 158.3° | 26.7° |
| C11 | N12 | H1 | H122 | 120.0° | 124.0° |
| C10 | C11 | C13 | H111 | 118.8° | 120.0° |
| C11 | C10 | C09 | N23 | 179.7° | 179.9° |
| C11 | C10 | C09 | C26 | 179.9° | 180.0° |
| C10 | C11 | C13 | C14 | 140.9° | 86.5° |
| C10 | C11 | C13 | C18 | 38.1° | 93.3° |
| C11 | C10 | N23 | N25 | 179.9° | 180.0° |
| C11 | C10 | N23 | C24 | 0.2° | 0.0° |
| C10 | C11 | N12 | H1 | 180.0° | 83.0° |
| C10 | C11 | N12 | H122 | 60.0° | 41.0° |
| C13 | C11 | C10 | C09 | 121.7° | 109.0° |
| C13 | C11 | C10 | N23 | 57.9° | 70.9° |
| C11 | C13 | C14 | C18 | 179.0° | 179.8° |
| C11 | C13 | C14 | C15 | 179.7° | 180.0° |
| C11 | C13 | C18 | N17 | 179.7° | 179.7° |
| C11 | C13 | C14 | H141 | 0.2° | 0.0° |
| C11 | C13 | C18 | H181 | 0.2° | 0.1° |
| C13 | C11 | N12 | H1 | 60.7° | 36.9° |
| C13 | C11 | N12 | H122 | 59.3° | 160.9° |
| C10 | C09 | C26 | C27 | 179.9° | 180.0° |
| C10 | C09 | C26 | N25 | 0.2° | 0.0° |
| C09 | C10 | N23 | N25 | 0.2° | 0.0° |
| C09 | C10 | N23 | C24 | 179.9° | 179.9° |
| C09 | C10 | C11 | H111 | 2.8° | 11.0° |
| C26 | C09 | C10 | N23 | 0.2° | 0.0° |
| C09 | C26 | C27 | N25 | 179.9° | 180.0° |
| C09 | C26 | C27 | O28 | 180.0° | 180.0° |
| C09 | C26 | N25 | N23 | 0.0° | 0.0° |
| C10 | N23 | N25 | C26 | 0.1° | 0.0° |
| C10 | N23 | N25 | C24 | 179.8° | 179.9° |
| N23 | C10 | C11 | H111 | 176.8° | 169.0° |
| C10 | N23 | C24 | H243 | 179.8° | 83.4° |
| C10 | N23 | C24 | H242 | 59.8° | 156.6° |
| C10 | N23 | C24 | H241 | 60.2° | 36.6° |
| C27 | C26 | N25 | N23 | 180.0° | 180.0° |
| O28 | C27 | C26 | N25 | 0.0° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C14 | C13 | C18 | N17 | 0.7° | 0.5° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C14 | C13 | C11 | H111 | 100.3° | 33.5° |
| C13 | C14 | C15 | H151 | 179.5° | 179.9° |
| C14 | C13 | C18 | H181 | 179.2° | 179.7° |
| C18 | C13 | C14 | C15 | 0.7° | 0.2° |
| C13 | C18 | N17 | H181 | 180.0° | 179.8° |
| C13 | C18 | N17 | C16 | 0.5° | 0.5° |
| C18 | C13 | C11 | H111 | 80.7° | 146.7° |
| C18 | C13 | C14 | H141 | 179.3° | 179.8° |
| C26 | N25 | N23 | C24 | 180.0° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 0.3° | 0.0° |
| C14 | C15 | C16 | C19 | 179.7° | 180.0° |
| C18 | N17 | C16 | C15 | 0.3° | 0.3° |
| C18 | N17 | C16 | C19 | 179.7° | 179.7° |
| N25 | N23 | C24 | H243 | 0.0° | 96.5° |
| N25 | N23 | C24 | H242 | 120.0° | 23.5° |
| N25 | N23 | C24 | H241 | 120.0° | 143.5° |
| N23 | C24 | H243 | H242 | 120.0° | 120.0° |
| N23 | C24 | H243 | H241 | 120.0° | 120.0° |
| N23 | C24 | H242 | H241 | 120.0° | 119.9° |
| C15 | C16 | N17 | C19 | 179.4° | 180.0° |
| C15 | C16 | C19 | F20 | 84.4° | 150.0° |
| C15 | C16 | C19 | F22 | 34.9° | 90.0° |
| C15 | C16 | C19 | F21 | 155.8° | 30.1° |
| C16 | C15 | C14 | H141 | 179.5° | 179.9° |
| N17 | C16 | C19 | F20 | 95.1° | 30.0° |
| N17 | C16 | C19 | F22 | 145.6° | 90.0° |
| N17 | C16 | C19 | F21 | 24.7° | 149.9° |
| N17 | C16 | C15 | H151 | 179.7° | 179.9° |
| C16 | N17 | C18 | H181 | 179.5° | 179.6° |
| C16 | C19 | F20 | F22 | 119.7° | 120.0° |
| C16 | C19 | F20 | F21 | 119.4° | 120.0° |
| C16 | C19 | F22 | F21 | 120.5° | 120.1° |
| C19 | C16 | C15 | H151 | 0.3° | 0.1° |
| F20 | C19 | F22 | F21 | 120.8° | 119.9° |
| H012 | C01 | H011 | H013 | 119.9° | 120.0° |
| H012 | C01 | C02 | H021 | 60.0° | 60.0° |
| H012 | C01 | C02 | H022 | 59.9° | 180.0° |
| H011 | C01 | C02 | H021 | 60.0° | 180.0° |
| H011 | C01 | C02 | H022 | 180.0° | 60.0° |
| H013 | C01 | C02 | H021 | 180.0° | 60.0° |
| H013 | C01 | C02 | H022 | 60.0° | 60.0° |
| H061 | C06 | C07 | H071 | 149.3° | 0.1° |
| H061 | C06 | C07 | H072 | 8.3° | 145.0° |
| H061 | C06 | C08 | H081 | 8.5° | 145.1° |
| H061 | C06 | C08 | H082 | 149.3° | 0.1° |
| H071 | C07 | C08 | H081 | 141.0° | 145.0° |
| H071 | C07 | C08 | H082 | 0.1° | 0.0° |
| H072 | C07 | C08 | H081 | 0.1° | 0.0° |
| H072 | C07 | C08 | H082 | 140.9° | 145.0° |
| H111 | C11 | N12 | H1 | 59.6° | 157.0° |
| H111 | C11 | N12 | H122 | 179.6° | 79.1° |
| H141 | C14 | C15 | H151 | 0.5° | 0.0° |
| H243 | C24 | H242 | H241 | 120.0° | 120.0° |
