A1ENY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | sing | 1.53Å | 1.49Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C03 | B02 | sing | 1.58Å | 1.53Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| B02 | O01 | sing | 1.42Å | 1.36Å | |
| B02 | O25 | sing | 1.42Å | 1.37Å | |
| N18 | C13 | doub | 1.30Å | 1.26Å | |
| C11 | N12 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | sing | 1.54Å | 1.49Å | |
| C24 | O25 | sing | 1.36Å | 1.42Å | |
| C24 | C20 | doub | 1.41Å | 1.39Å | Aromatic |
| C08 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.41Å | |
| C13 | N12 | sing | 1.38Å | 1.46Å | |
| C13 | N14 | sing | 1.38Å | 1.45Å | |
| N12 | C19 | sing | 1.48Å | 1.49Å | |
| C20 | C21 | sing | 1.47Å | 1.53Å | |
| C10 | O09 | sing | 1.43Å | 1.41Å | |
| C10 | C19 | sing | 1.54Å | 1.51Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C21 | O23 | doub | 1.22Å | 1.23Å | |
| C21 | O22 | sing | 1.35Å | 1.27Å | |
| C16 | F17 | sing | 1.40Å | 1.37Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 111.0° | 110.4° |
| C04 | C03 | B02 | 109.7° | 106.8° |
| C04 | C03 | H032 | 109.4° | 109.9° |
| C04 | C03 | H031 | 109.4° | 110.0° |
| C03 | C04 | H041 | 109.1° | 109.4° |
| C03 | C04 | H042 | 109.1° | 109.3° |
| C04 | C05 | C06 | 119.6° | 116.9° |
| C04 | C05 | C24 | 119.1° | 123.4° |
| C05 | C04 | H041 | 109.1° | 109.3° |
| C05 | C04 | H042 | 109.1° | 109.3° |
| C03 | B02 | O01 | 123.2° | 121.8° |
| C03 | B02 | O25 | 115.4° | 116.4° |
| B02 | C03 | H032 | 109.4° | 110.0° |
| B02 | C03 | H031 | 109.4° | 110.0° |
| C05 | C06 | C07 | 119.4° | 121.2° |
| C06 | C05 | C24 | 121.2° | 119.7° |
| C05 | C06 | H061 | 120.3° | 119.4° |
| C06 | C07 | C08 | 120.3° | 120.0° |
| C07 | C06 | H061 | 120.3° | 119.4° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C05 | C24 | O25 | 116.0° | 123.9° |
| C05 | C24 | C20 | 119.9° | 119.5° |
| C07 | C08 | C20 | 119.9° | 119.4° |
| C07 | C08 | O09 | 120.3° | 120.3° |
| C08 | C07 | H071 | 119.9° | 120.0° |
| O01 | B02 | O25 | 117.2° | 121.8° |
| B02 | O01 | H011 | 109.5° | 114.0° |
| B02 | O25 | C24 | 103.9° | 114.9° |
| N18 | C13 | N12 | 119.3° | 120.0° |
| N18 | C13 | N14 | 120.0° | 120.0° |
| C13 | N18 | H181 | 112.0° | 120.0° |
| N12 | C11 | C10 | 92.0° | 86.1° |
| C11 | N12 | C13 | 133.1° | 134.5° |
| C11 | N12 | C19 | 88.4° | 90.9° |
| N12 | C11 | H112 | 113.6° | 113.8° |
| N12 | C11 | H111 | 113.6° | 113.7° |
| C11 | C10 | O09 | 115.4° | 113.7° |
| C11 | C10 | C19 | 87.8° | 86.3° |
| C10 | C11 | H112 | 113.6° | 113.8° |
| C10 | C11 | H111 | 113.6° | 113.8° |
| C11 | C10 | H101 | 112.9° | 113.7° |
| O25 | C24 | C20 | 123.9° | 116.6° |
| C24 | C20 | C08 | 119.2° | 120.2° |
| C24 | C20 | C21 | 119.3° | 119.9° |
| C20 | C08 | O09 | 119.8° | 120.3° |
| C08 | C20 | C21 | 121.4° | 119.9° |
| C08 | O09 | C10 | 117.5° | 117.0° |
| N12 | C13 | N14 | 120.6° | 120.0° |
| C13 | N12 | C19 | 138.5° | 134.6° |
| C13 | N14 | C15 | 119.9° | 120.0° |
| C13 | N14 | H141 | 120.1° | 120.0° |
| N12 | C19 | C10 | 91.2° | 86.3° |
| N12 | C19 | H192 | 113.8° | 113.8° |
| N12 | C19 | H191 | 113.8° | 113.8° |
| C20 | C21 | O23 | 120.0° | 120.0° |
| C20 | C21 | O22 | 122.0° | 119.9° |
| O09 | C10 | C19 | 111.3° | 113.7° |
| O09 | C10 | H101 | 114.2° | 112.9° |
| C10 | C19 | H192 | 113.8° | 113.7° |
| C10 | C19 | H191 | 113.8° | 113.8° |
| C19 | C10 | H101 | 112.6° | 114.0° |
| N14 | C15 | C16 | 115.5° | 109.4° |
| N14 | C15 | H151 | 107.9° | 109.5° |
| N14 | C15 | H152 | 107.9° | 109.5° |
| C15 | N14 | H141 | 120.1° | 120.0° |
| C15 | C16 | F17 | 111.9° | 109.5° |
| C15 | C16 | H162 | 108.9° | 109.5° |
| C15 | C16 | H161 | 108.9° | 109.5° |
| C16 | C15 | H151 | 107.9° | 109.5° |
| C16 | C15 | H152 | 107.9° | 109.4° |
| O23 | C21 | O22 | 118.0° | 120.1° |
| C21 | O22 | H1 | 109.5° | 117.0° |
| F17 | C16 | H162 | 108.9° | 109.4° |
| F17 | C16 | H161 | 108.9° | 109.4° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 113.0° |
| H112 | C11 | H111 | 109.5° | 113.1° |
| H032 | C03 | H031 | 109.5° | 110.0° |
| H041 | C04 | H042 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H041 | 120.2° | 120.3° |
| C03 | C04 | C05 | H042 | 120.2° | 120.3° |
| C04 | C03 | B02 | H032 | 120.0° | 119.3° |
| C04 | C03 | B02 | H031 | 120.0° | 119.4° |
| C03 | C04 | C05 | C06 | 141.4° | 160.0° |
| C03 | C04 | C05 | C24 | 38.7° | 20.1° |
| C04 | C03 | B02 | O01 | 164.7° | 122.7° |
| C04 | C03 | B02 | O25 | 39.0° | 57.3° |
| C04 | C03 | H032 | H031 | 119.9° | 121.3° |
| C03 | C04 | H041 | H042 | 119.3° | 119.5° |
| C05 | C04 | C03 | B02 | 16.3° | 43.3° |
| C04 | C05 | C06 | C24 | 179.9° | 179.9° |
| C04 | C05 | C06 | C07 | 179.3° | 179.5° |
| C04 | C05 | C24 | O25 | 5.0° | 0.9° |
| C04 | C05 | C24 | C20 | 179.6° | 179.2° |
| C05 | C04 | C03 | H032 | 103.7° | 76.0° |
| C05 | C04 | C03 | H031 | 136.4° | 162.7° |
| C05 | C04 | H041 | H042 | 119.3° | 119.5° |
| C04 | C05 | C06 | H061 | 0.7° | 0.5° |
| C03 | B02 | O01 | O25 | 155.9° | 179.9° |
| C03 | B02 | O25 | C24 | 73.5° | 40.0° |
| C03 | B02 | O01 | H011 | 155.9° | 180.0° |
| B02 | C03 | H032 | H031 | 119.9° | 121.3° |
| B02 | C03 | C04 | H041 | 103.9° | 163.6° |
| B02 | C03 | C04 | H042 | 136.6° | 77.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.8° | 0.3° |
| C06 | C05 | C24 | O25 | 175.1° | 179.2° |
| C06 | C05 | C24 | C20 | 0.5° | 0.7° |
| C06 | C05 | C04 | H041 | 98.4° | 39.7° |
| C06 | C05 | C04 | H042 | 21.2° | 79.8° |
| C05 | C06 | C07 | H071 | 179.2° | 180.0° |
| C07 | C06 | C05 | C24 | 0.6° | 0.4° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C06 | C07 | C08 | C20 | 0.1° | 0.8° |
| C06 | C07 | C08 | O09 | 178.7° | 179.7° |
| C05 | C24 | O25 | B02 | 48.3° | 10.6° |
| C05 | C24 | O25 | C20 | 174.4° | 179.9° |
| C05 | C24 | C20 | C08 | 1.4° | 0.2° |
| C05 | C24 | C20 | C21 | 179.6° | 179.6° |
| C24 | C05 | C04 | H041 | 81.5° | 140.5° |
| C24 | C05 | C04 | H042 | 159.0° | 100.1° |
| C24 | C05 | C06 | H061 | 179.4° | 179.6° |
| C07 | C08 | C20 | C24 | 1.2° | 0.5° |
| C07 | C08 | C20 | O09 | 178.6° | 179.5° |
| C07 | C08 | C20 | C21 | 179.8° | 179.7° |
| C07 | C08 | O09 | C10 | 30.0° | 5.7° |
| C08 | C07 | C06 | H061 | 179.2° | 179.7° |
| O01 | B02 | O25 | C24 | 128.7° | 140.0° |
| O01 | B02 | C03 | H032 | 44.7° | 118.0° |
| O01 | B02 | C03 | H031 | 75.2° | 3.3° |
| B02 | O25 | C24 | C20 | 126.1° | 169.5° |
| O25 | B02 | O01 | H011 | 0.0° | 0.1° |
| O25 | B02 | C03 | H032 | 159.0° | 62.0° |
| O25 | B02 | C03 | H031 | 81.1° | 176.7° |
| N18 | C13 | N12 | C11 | 0.5° | 0.3° |
| N18 | C13 | N12 | N14 | 179.7° | 179.7° |
| N18 | C13 | N12 | C19 | 179.9° | 179.8° |
| N18 | C13 | N14 | C15 | 0.7° | 0.3° |
| N18 | C13 | N14 | H141 | 179.3° | 179.7° |
| N12 | C11 | C10 | H112 | 117.0° | 114.3° |
| N12 | C11 | C10 | H111 | 117.0° | 114.3° |
| C11 | N12 | C13 | C19 | 179.4° | 179.9° |
| C11 | N12 | C13 | N14 | 179.7° | 180.0° |
| N12 | C11 | C10 | O09 | 118.4° | 90.7° |
| N12 | C11 | C10 | C19 | 5.8° | 23.5° |
| C11 | N12 | C19 | H192 | 122.6° | 138.9° |
| C11 | N12 | C19 | H191 | 111.0° | 89.8° |
| N12 | C11 | H112 | H111 | 128.2° | 131.7° |
| N12 | C11 | C10 | H101 | 107.8° | 138.1° |
| C11 | C10 | O09 | C08 | 75.5° | 156.6° |
| C10 | C11 | N12 | C13 | 174.6° | 155.4° |
| C11 | C10 | O09 | C19 | 98.0° | 96.6° |
| C11 | C10 | O09 | H101 | 133.2° | 131.6° |
| C11 | C10 | C19 | H101 | 113.9° | 114.4° |
| C11 | C10 | C19 | H192 | 122.6° | 137.9° |
| C11 | C10 | C19 | H191 | 111.0° | 90.8° |
| C10 | C11 | H112 | H111 | 128.2° | 131.8° |
| O25 | C24 | C20 | C08 | 175.5° | 179.7° |
| O25 | C24 | C20 | C21 | 5.5° | 0.5° |
| C24 | C20 | C08 | C21 | 179.0° | 179.8° |
| C24 | C20 | C08 | O09 | 179.8° | 180.0° |
| C24 | C20 | C21 | O23 | 96.0° | 89.9° |
| C24 | C20 | C21 | O22 | 85.5° | 90.1° |
| C20 | C08 | O09 | C10 | 151.4° | 174.7° |
| C08 | C20 | C21 | O23 | 85.0° | 90.3° |
| C08 | C20 | C21 | O22 | 93.5° | 89.7° |
| C20 | C08 | C07 | H071 | 180.0° | 179.6° |
| O09 | C08 | C20 | C21 | 1.2° | 0.2° |
| C08 | O09 | C10 | C19 | 173.5° | 106.7° |
| C08 | O09 | C10 | H101 | 57.7° | 25.1° |
| O09 | C08 | C07 | H071 | 1.3° | 0.0° |
| C13 | N12 | C19 | C10 | 174.7° | 155.4° |
| N12 | C13 | N14 | C15 | 179.6° | 180.0° |
| C13 | N12 | C19 | H192 | 57.9° | 41.1° |
| C13 | N12 | C19 | H191 | 68.5° | 90.3° |
| C13 | N12 | C11 | H112 | 68.5° | 90.3° |
| C13 | N12 | C11 | H111 | 57.6° | 41.1° |
| N12 | C13 | N14 | H141 | 0.4° | 0.0° |
| N12 | C13 | N18 | H181 | 179.7° | 180.0° |
| N14 | C13 | N12 | C19 | 0.4° | 0.1° |
| C13 | N14 | C15 | H141 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 133.5° | 180.0° |
| C13 | N14 | C15 | H151 | 105.6° | 60.0° |
| C13 | N14 | C15 | H152 | 12.6° | 60.0° |
| N14 | C13 | N18 | H181 | 0.0° | 0.3° |
| N12 | C19 | C10 | O09 | 122.2° | 90.7° |
| N12 | C19 | C10 | H192 | 116.8° | 114.4° |
| N12 | C19 | C10 | H191 | 116.8° | 114.4° |
| N12 | C19 | H192 | H191 | 128.6° | 131.7° |
| C19 | N12 | C11 | H112 | 111.1° | 89.8° |
| C19 | N12 | C11 | H111 | 122.8° | 138.8° |
| N12 | C19 | C10 | H101 | 108.2° | 137.9° |
| C20 | C21 | O23 | O22 | 178.6° | 180.0° |
| C20 | C21 | O22 | H1 | 178.5° | 180.0° |
| O09 | C10 | C19 | H101 | 129.6° | 131.3° |
| O09 | C10 | C19 | H192 | 121.0° | 23.6° |
| O09 | C10 | C19 | H191 | 5.4° | 154.9° |
| O09 | C10 | C11 | H112 | 1.4° | 154.9° |
| O09 | C10 | C11 | H111 | 124.7° | 23.5° |
| C10 | C19 | H192 | H191 | 128.6° | 131.7° |
| C19 | C10 | C11 | H112 | 111.2° | 90.8° |
| C19 | C10 | C11 | H111 | 122.8° | 137.8° |
| N14 | C15 | C16 | H151 | 120.9° | 120.0° |
| N14 | C15 | C16 | H152 | 120.9° | 120.0° |
| N14 | C15 | C16 | F17 | 18.1° | 180.0° |
| N14 | C15 | C16 | H162 | 138.4° | 60.0° |
| N14 | C15 | C16 | H161 | 102.3° | 60.0° |
| N14 | C15 | H151 | H152 | 117.2° | 120.0° |
| C15 | C16 | F17 | H162 | 120.4° | 120.0° |
| C15 | C16 | F17 | H161 | 120.4° | 120.0° |
| C15 | C16 | H162 | H161 | 118.9° | 120.1° |
| C16 | C15 | H151 | H152 | 117.3° | 120.0° |
| C16 | C15 | N14 | H141 | 46.5° | 0.0° |
| O23 | C21 | O22 | H1 | 0.0° | 0.0° |
| F17 | C16 | H162 | H161 | 118.9° | 119.9° |
| F17 | C16 | C15 | H151 | 102.8° | 60.0° |
| F17 | C16 | C15 | H152 | 138.9° | 60.0° |
| H162 | C16 | C15 | H151 | 17.5° | 59.9° |
| H162 | C16 | C15 | H152 | 100.7° | 180.0° |
| H161 | C16 | C15 | H151 | 136.8° | 180.0° |
| H161 | C16 | C15 | H152 | 18.6° | 60.0° |
| H151 | C15 | N14 | H141 | 74.4° | 120.0° |
| H152 | C15 | N14 | H141 | 167.4° | 120.0° |
| H192 | C19 | C10 | H101 | 8.7° | 107.7° |
| H191 | C19 | C10 | H101 | 135.1° | 23.6° |
| H112 | C11 | C10 | H101 | 135.2° | 23.8° |
| H111 | C11 | C10 | H101 | 9.1° | 107.6° |
| H032 | C03 | C04 | H041 | 136.1° | 44.3° |
| H032 | C03 | C04 | H042 | 16.5° | 163.7° |
| H031 | C03 | C04 | H041 | 16.2° | 77.0° |
| H031 | C03 | C04 | H042 | 103.4° | 42.5° |
| H061 | C06 | C07 | H071 | 0.8° | 0.0° |
