A1AOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.48Å | |
| C03 | C02 | sing | 1.53Å | 1.45Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C02 | C22 | sing | 1.53Å | 1.43Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C04 | N05 | sing | 1.47Å | 1.44Å | |
| N05 | C21 | sing | 1.47Å | 1.47Å | |
| N05 | C06 | sing | 1.47Å | 1.22Å | |
| C06 | C07 | sing | 1.53Å | 1.56Å | |
| C07 | O08 | sing | 1.43Å | 1.43Å | |
| C07 | C09 | sing | 1.53Å | 1.57Å | |
| C09 | O10 | sing | 1.43Å | 1.42Å | |
| O10 | C11 | sing | 1.36Å | 1.43Å | |
| C11 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| F18 | C17 | sing | 1.40Å | 1.39Å | |
| C15 | C17 | sing | 1.51Å | 1.58Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| F19 | C17 | sing | 1.40Å | 1.38Å | |
| C17 | F20 | sing | 1.40Å | 1.38Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 109.9° | 109.5° |
| N01 | C02 | C22 | 109.7° | 109.5° |
| N01 | C02 | H021 | 108.9° | 109.6° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | N01 | H1 | 109.5° | 110.9° |
| C02 | C03 | C04 | 111.3° | 109.3° |
| C03 | C02 | C22 | 109.4° | 109.1° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| C02 | C03 | H032 | 109.0° | 109.5° |
| C02 | C03 | H031 | 109.0° | 109.5° |
| C03 | C04 | N05 | 115.8° | 109.5° |
| C04 | C03 | H032 | 109.0° | 109.5° |
| C04 | C03 | H031 | 109.0° | 109.5° |
| C03 | C04 | H042 | 107.8° | 109.5° |
| C03 | C04 | H041 | 107.9° | 109.4° |
| C02 | C22 | C21 | 112.2° | 109.3° |
| C22 | C02 | H021 | 109.6° | 109.5° |
| C02 | C22 | H222 | 108.8° | 109.5° |
| C02 | C22 | H221 | 108.8° | 109.5° |
| C22 | C21 | N05 | 115.9° | 109.5° |
| C22 | C21 | H211 | 107.8° | 109.4° |
| C22 | C21 | H212 | 107.8° | 109.4° |
| C21 | C22 | H222 | 108.8° | 109.5° |
| C21 | C22 | H221 | 108.8° | 109.5° |
| C04 | N05 | C21 | 116.4° | 111.2° |
| C04 | N05 | C06 | 108.1° | 111.0° |
| N05 | C04 | H042 | 107.9° | 109.5° |
| N05 | C04 | H041 | 107.9° | 109.5° |
| C21 | N05 | C06 | 113.1° | 111.0° |
| N05 | C21 | H211 | 107.8° | 109.5° |
| N05 | C21 | H212 | 107.8° | 109.5° |
| N05 | C06 | C07 | 115.3° | 109.5° |
| N05 | C06 | H062 | 108.0° | 109.5° |
| N05 | C06 | H061 | 108.0° | 109.4° |
| C06 | C07 | O08 | 110.7° | 109.5° |
| C06 | C07 | C09 | 111.4° | 109.5° |
| C07 | C06 | H062 | 108.0° | 109.5° |
| C07 | C06 | H061 | 108.0° | 109.5° |
| C06 | C07 | H071 | 108.9° | 109.5° |
| O08 | C07 | C09 | 106.3° | 109.5° |
| O08 | C07 | H071 | 110.7° | 109.4° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C09 | O10 | 108.4° | 109.5° |
| C09 | C07 | H071 | 108.8° | 109.4° |
| C07 | C09 | H091 | 109.7° | 109.5° |
| C07 | C09 | H092 | 109.7° | 109.5° |
| C09 | O10 | C11 | 114.5° | 117.0° |
| O10 | C09 | H091 | 109.8° | 109.4° |
| O10 | C09 | H092 | 109.7° | 109.4° |
| O10 | C11 | C16 | 119.8° | 120.1° |
| O10 | C11 | C12 | 120.1° | 120.0° |
| C16 | C11 | C12 | 120.1° | 119.9° |
| C11 | C16 | C15 | 120.0° | 119.9° |
| C11 | C16 | H161 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.8° | 119.9° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| C16 | C15 | C17 | 119.8° | 119.9° |
| C16 | C15 | C14 | 120.0° | 120.1° |
| C15 | C16 | H161 | 120.0° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H131 | 120.0° | 119.9° |
| C13 | C12 | H121 | 120.1° | 120.1° |
| F18 | C17 | C15 | 109.6° | 109.4° |
| F18 | C17 | F19 | 109.5° | 109.5° |
| F18 | C17 | F20 | 109.5° | 109.5° |
| C17 | C15 | C14 | 120.3° | 120.0° |
| C15 | C17 | F19 | 109.2° | 109.5° |
| C15 | C17 | F20 | 109.6° | 109.5° |
| C15 | C14 | C13 | 119.9° | 120.1° |
| C15 | C14 | H141 | 120.0° | 119.9° |
| F19 | C17 | F20 | 109.4° | 109.5° |
| C14 | C13 | H131 | 119.9° | 119.9° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H012 | N01 | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C22 | 120.4° | 119.9° |
| N01 | C02 | C03 | H021 | 119.5° | 120.2° |
| N01 | C02 | C03 | C04 | 178.1° | 177.6° |
| N01 | C02 | C22 | H021 | 119.5° | 120.2° |
| N01 | C02 | C22 | C21 | 179.5° | 177.6° |
| N01 | C02 | C03 | H032 | 57.8° | 62.5° |
| N01 | C02 | C03 | H031 | 61.6° | 57.6° |
| N01 | C02 | C22 | H222 | 60.0° | 62.5° |
| N01 | C02 | C22 | H221 | 59.1° | 57.6° |
| C02 | N01 | H012 | H1 | 120.0° | 123.9° |
| C02 | C03 | C04 | H032 | 120.3° | 119.9° |
| C02 | C03 | C04 | H031 | 120.3° | 120.0° |
| C03 | C02 | C22 | H021 | 120.0° | 119.9° |
| C03 | C02 | C22 | C21 | 60.0° | 57.7° |
| C02 | C03 | C04 | N05 | 47.3° | 59.2° |
| C02 | C03 | H032 | H031 | 119.1° | 120.1° |
| C02 | C03 | C04 | H042 | 73.6° | 60.8° |
| C02 | C03 | C04 | H041 | 168.2° | 179.2° |
| C03 | C02 | C22 | H222 | 60.5° | 177.6° |
| C03 | C02 | C22 | H221 | 179.6° | 62.3° |
| C03 | C02 | N01 | H012 | 180.0° | 60.3° |
| C03 | C02 | N01 | H1 | 60.0° | 175.7° |
| C04 | C03 | C02 | C22 | 61.5° | 57.7° |
| C03 | C04 | N05 | H042 | 120.9° | 120.1° |
| C03 | C04 | N05 | H041 | 121.0° | 120.0° |
| C03 | C04 | N05 | C21 | 30.6° | 61.8° |
| C03 | C04 | N05 | C06 | 159.1° | 174.1° |
| C04 | C03 | C02 | H021 | 58.6° | 62.2° |
| C04 | C03 | H032 | H031 | 119.2° | 120.1° |
| C03 | C04 | H042 | H041 | 117.1° | 120.0° |
| C02 | C22 | C21 | H222 | 120.4° | 119.9° |
| C02 | C22 | C21 | H221 | 120.4° | 120.0° |
| C02 | C22 | C21 | N05 | 43.7° | 59.2° |
| C02 | C22 | C21 | H211 | 164.6° | 179.2° |
| C02 | C22 | C21 | H212 | 77.3° | 60.8° |
| C22 | C02 | C03 | H032 | 178.2° | 177.6° |
| C22 | C02 | C03 | H031 | 58.8° | 62.3° |
| C02 | C22 | H222 | H221 | 118.7° | 120.1° |
| C22 | C02 | N01 | H012 | 59.8° | 180.0° |
| C22 | C02 | N01 | H1 | 60.2° | 56.1° |
| C22 | C21 | N05 | C04 | 28.8° | 61.8° |
| C22 | C21 | N05 | H211 | 121.0° | 120.0° |
| C22 | C21 | N05 | H212 | 120.9° | 120.0° |
| C22 | C21 | N05 | C06 | 154.8° | 174.2° |
| C22 | C21 | H211 | H212 | 117.0° | 120.0° |
| C21 | C22 | C02 | H021 | 60.0° | 62.2° |
| C21 | C22 | H222 | H221 | 118.7° | 120.1° |
| C04 | N05 | C21 | C06 | 126.0° | 124.1° |
| C04 | N05 | C06 | C07 | 155.7° | 75.9° |
| C04 | N05 | C21 | H211 | 149.8° | 178.3° |
| C04 | N05 | C21 | H212 | 92.1° | 58.2° |
| N05 | C04 | C03 | H032 | 167.5° | 179.1° |
| N05 | C04 | C03 | H031 | 73.0° | 60.8° |
| N05 | C04 | H042 | H041 | 117.1° | 120.0° |
| C04 | N05 | C06 | H062 | 83.4° | 44.1° |
| C04 | N05 | C06 | H061 | 34.9° | 164.1° |
| C21 | N05 | C06 | C07 | 74.0° | 159.9° |
| N05 | C21 | H211 | H212 | 117.1° | 120.0° |
| C21 | N05 | C04 | H042 | 90.3° | 58.3° |
| C21 | N05 | C04 | H041 | 151.6° | 178.2° |
| C21 | N05 | C06 | H062 | 46.9° | 80.1° |
| C21 | N05 | C06 | H061 | 165.2° | 39.9° |
| N05 | C21 | C22 | H222 | 76.7° | 179.1° |
| N05 | C21 | C22 | H221 | 164.1° | 60.8° |
| N05 | C06 | C07 | H062 | 120.9° | 120.0° |
| N05 | C06 | C07 | H061 | 120.8° | 119.9° |
| N05 | C06 | C07 | O08 | 66.2° | 60.4° |
| N05 | C06 | C07 | C09 | 175.8° | 179.5° |
| C06 | N05 | C21 | H211 | 84.3° | 54.2° |
| C06 | N05 | C21 | H212 | 33.8° | 65.9° |
| C06 | N05 | C04 | H042 | 38.2° | 65.8° |
| C06 | N05 | C04 | H041 | 79.9° | 54.2° |
| N05 | C06 | H062 | H061 | 117.3° | 119.9° |
| N05 | C06 | C07 | H071 | 55.8° | 59.6° |
| C06 | C07 | O08 | C09 | 121.1° | 120.0° |
| C06 | C07 | O08 | H071 | 120.9° | 120.0° |
| C06 | C07 | C09 | H071 | 120.1° | 120.0° |
| C06 | C07 | C09 | O10 | 163.9° | 175.0° |
| C07 | C06 | H062 | H061 | 117.4° | 120.0° |
| C06 | C07 | C09 | H091 | 76.3° | 65.1° |
| C06 | C07 | C09 | H092 | 44.1° | 55.0° |
| C06 | C07 | O08 | H081 | 180.0° | 60.0° |
| O08 | C07 | C09 | H071 | 119.2° | 119.9° |
| O08 | C07 | C09 | O10 | 75.5° | 64.9° |
| O08 | C07 | C06 | H062 | 54.7° | 179.5° |
| O08 | C07 | C06 | H061 | 173.0° | 59.5° |
| O08 | C07 | C09 | H091 | 44.4° | 55.0° |
| O08 | C07 | C09 | H092 | 164.7° | 175.1° |
| C07 | C09 | O10 | H091 | 119.8° | 120.0° |
| C07 | C09 | O10 | H092 | 119.8° | 120.1° |
| C07 | C09 | O10 | C11 | 128.4° | 180.0° |
| C09 | C07 | C06 | H062 | 63.3° | 59.5° |
| C09 | C07 | C06 | H061 | 55.0° | 60.6° |
| C07 | C09 | H091 | H092 | 120.5° | 120.1° |
| C09 | C07 | O08 | H081 | 58.9° | 60.0° |
| C09 | O10 | C11 | C16 | 94.3° | 180.0° |
| C09 | O10 | C11 | C12 | 86.0° | 0.3° |
| O10 | C09 | C07 | H071 | 43.8° | 55.0° |
| O10 | C09 | H091 | H092 | 120.5° | 119.9° |
| O10 | C11 | C16 | C12 | 179.7° | 179.7° |
| O10 | C11 | C16 | C15 | 179.9° | 179.8° |
| O10 | C11 | C12 | C13 | 179.8° | 179.7° |
| O10 | C11 | C16 | H161 | 0.1° | 0.3° |
| C11 | O10 | C09 | H091 | 8.6° | 60.0° |
| C11 | O10 | C09 | H092 | 111.8° | 60.0° |
| O10 | C11 | C12 | H121 | 0.2° | 0.3° |
| C11 | C16 | C15 | H161 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C16 | C15 | C17 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.1° |
| C16 | C11 | C12 | H121 | 179.9° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C12 | C11 | C16 | H161 | 179.9° | 180.0° |
| C16 | C15 | C17 | F18 | 44.8° | 60.1° |
| C16 | C15 | C17 | C14 | 179.7° | 179.9° |
| C16 | C15 | C17 | F19 | 75.2° | 59.9° |
| C16 | C15 | C17 | F20 | 165.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H141 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | H141 | 180.0° | 179.9° |
| F18 | C17 | C15 | F19 | 119.9° | 120.0° |
| F18 | C17 | C15 | F20 | 120.2° | 120.0° |
| F18 | C17 | C15 | C14 | 135.5° | 120.0° |
| F18 | C17 | F19 | F20 | 120.0° | 120.0° |
| C15 | C17 | F19 | F20 | 120.0° | 120.0° |
| C17 | C15 | C14 | C13 | 179.8° | 179.9° |
| C17 | C15 | C14 | H141 | 0.2° | 0.0° |
| C17 | C15 | C16 | H161 | 0.1° | 0.1° |
| C14 | C15 | C17 | F19 | 104.5° | 120.0° |
| C14 | C15 | C17 | F20 | 15.3° | 0.0° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| H131 | C13 | C14 | H141 | 0.0° | 0.1° |
| H131 | C13 | C12 | H121 | 0.0° | 0.1° |
| H211 | C21 | C22 | H222 | 44.2° | 60.9° |
| H211 | C21 | C22 | H221 | 75.0° | 59.3° |
| H212 | C21 | C22 | H222 | 162.3° | 59.1° |
| H212 | C21 | C22 | H221 | 43.1° | 179.2° |
| H021 | C02 | C03 | H032 | 61.7° | 57.7° |
| H021 | C02 | C03 | H031 | 178.9° | 177.8° |
| H021 | C02 | C22 | H222 | 179.6° | 57.7° |
| H021 | C02 | C22 | H221 | 60.4° | 177.8° |
| H021 | C02 | N01 | H012 | 60.2° | 59.9° |
| H021 | C02 | N01 | H1 | 179.8° | 64.1° |
| H032 | C03 | C04 | H042 | 46.6° | 59.1° |
| H032 | C03 | C04 | H041 | 71.5° | 60.9° |
| H031 | C03 | C04 | H042 | 166.1° | 179.2° |
| H031 | C03 | C04 | H041 | 48.0° | 59.2° |
| H062 | C06 | C07 | H071 | 176.6° | 60.5° |
| H061 | C06 | C07 | H071 | 65.1° | 179.5° |
| H071 | C07 | C09 | H091 | 163.6° | 174.9° |
| H071 | C07 | C09 | H092 | 76.1° | 65.0° |
| H071 | C07 | O08 | H081 | 59.1° | 180.0° |
