A1JDP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C03 | O02 | sing | 1.43Å | 1.40Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| N05 | C04 | sing | 1.47Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.55Å | 1.26Å | |
| C09 | C08 | sing | 1.55Å | 1.62Å | |
| N10 | C09 | sing | 1.49Å | 1.28Å | |
| C12 | C11 | sing | 1.47Å | 1.53Å | |
| C13 | C12 | trip | 1.17Å | 1.19Å | |
| C11 | N10 | sing | 1.47Å | 1.19Å | |
| C14 | N10 | sing | 1.48Å | 1.51Å | |
| C06 | N05 | sing | 1.46Å | 1.45Å | |
| C15 | N05 | sing | 1.35Å | 1.45Å | |
| O16 | C15 | doub | 1.22Å | 1.19Å | |
| C17 | C15 | sing | 1.48Å | 1.54Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.42Å | 1.36Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C20 | sing | 1.41Å | 1.43Å | Aromatic |
| C26 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C07 | C14 | sing | 1.54Å | 1.54Å | |
| C17 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.41Å | 1.42Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.05Å | 1.06Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 110.6° | 114.1° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C03 | C04 | 107.5° | 109.5° |
| O02 | C03 | H031 | 110.0° | 109.5° |
| O02 | C03 | H032 | 110.0° | 109.4° |
| C03 | C04 | N05 | 109.6° | 109.5° |
| C04 | C03 | H031 | 109.9° | 109.5° |
| C04 | C03 | H032 | 110.0° | 109.5° |
| C03 | C04 | H041 | 109.4° | 109.5° |
| C03 | C04 | H042 | 109.4° | 109.5° |
| C04 | N05 | C06 | 120.3° | 120.0° |
| C04 | N05 | C15 | 118.5° | 120.0° |
| N05 | C04 | H041 | 109.4° | 109.4° |
| N05 | C04 | H042 | 109.4° | 109.5° |
| C06 | C07 | C08 | 111.4° | 110.3° |
| C07 | C06 | N05 | 105.1° | 109.4° |
| C06 | C07 | C14 | 108.8° | 110.3° |
| C07 | C06 | H061 | 110.6° | 109.4° |
| C07 | C06 | H062 | 110.6° | 109.5° |
| C06 | C07 | H071 | 108.3° | 110.3° |
| C07 | C08 | C09 | 107.0° | 102.9° |
| C08 | C07 | C14 | 107.7° | 105.1° |
| C08 | C07 | H071 | 112.5° | 110.4° |
| C07 | C08 | H082 | 110.1° | 110.7° |
| C07 | C08 | H081 | 110.1° | 110.7° |
| C08 | C09 | N10 | 108.9° | 103.2° |
| C09 | C08 | H082 | 110.1° | 110.8° |
| C09 | C08 | H081 | 110.1° | 110.9° |
| C08 | C09 | H092 | 109.6° | 110.7° |
| C08 | C09 | H091 | 109.6° | 110.7° |
| C09 | N10 | C11 | 108.3° | 111.0° |
| C09 | N10 | C14 | 105.4° | 105.8° |
| N10 | C09 | H092 | 109.6° | 110.6° |
| N10 | C09 | H091 | 109.6° | 110.8° |
| C11 | C12 | C13 | 178.0° | 180.0° |
| C12 | C11 | N10 | 111.8° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C13 | H131 | 180.0° | 180.0° |
| C11 | N10 | C14 | 109.3° | 111.0° |
| N10 | C11 | H112 | 108.9° | 109.5° |
| N10 | C11 | H111 | 108.9° | 109.4° |
| N10 | C14 | C07 | 103.7° | 107.1° |
| N10 | C14 | H142 | 110.9° | 109.9° |
| N10 | C14 | H141 | 110.9° | 109.9° |
| C06 | N05 | C15 | 121.2° | 120.0° |
| N05 | C06 | H061 | 110.6° | 109.5° |
| N05 | C06 | H062 | 110.6° | 109.5° |
| N05 | C15 | O16 | 117.8° | 120.0° |
| N05 | C15 | C17 | 123.1° | 120.0° |
| O16 | C15 | C17 | 119.1° | 120.0° |
| C15 | C17 | C18 | 117.6° | 119.7° |
| C15 | C17 | C26 | 122.0° | 119.7° |
| C17 | C18 | C19 | 120.0° | 119.4° |
| C18 | C17 | C26 | 120.4° | 120.5° |
| C17 | C18 | H181 | 120.0° | 120.3° |
| C18 | C19 | C20 | 119.9° | 119.5° |
| C18 | C19 | C24 | 119.2° | 121.1° |
| C19 | C18 | H181 | 120.0° | 120.2° |
| C19 | C20 | C21 | 120.1° | 119.3° |
| C19 | C20 | C25 | 120.1° | 119.7° |
| C20 | C19 | C24 | 120.9° | 119.4° |
| C21 | C22 | C23 | 120.1° | 121.0° |
| C22 | C21 | C20 | 119.4° | 119.7° |
| C22 | C21 | H211 | 120.3° | 120.1° |
| C21 | C22 | H221 | 120.0° | 119.5° |
| C22 | C23 | C24 | 120.9° | 121.0° |
| C23 | C22 | H221 | 119.9° | 119.5° |
| C22 | C23 | H231 | 119.6° | 119.5° |
| C23 | C24 | C19 | 118.6° | 119.6° |
| C24 | C23 | H231 | 119.6° | 119.5° |
| C23 | C24 | H241 | 120.7° | 120.2° |
| C21 | C20 | C25 | 119.8° | 121.1° |
| C20 | C21 | H211 | 120.3° | 120.1° |
| C20 | C25 | C26 | 120.2° | 120.0° |
| C20 | C25 | H251 | 119.9° | 120.0° |
| C25 | C26 | C17 | 119.5° | 120.8° |
| C25 | C26 | H261 | 120.3° | 119.5° |
| C26 | C25 | H251 | 119.9° | 120.0° |
| C14 | C07 | H071 | 108.1° | 110.3° |
| C07 | C14 | H142 | 110.9° | 109.9° |
| C07 | C14 | H141 | 110.9° | 109.9° |
| C17 | C26 | H261 | 120.2° | 119.6° |
| C19 | C24 | H241 | 120.7° | 120.2° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.4° | 109.5° |
| H082 | C08 | H081 | 109.5° | 110.6° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.4° | 110.1° |
| H092 | C09 | H091 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 153.5° | 180.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C01 | O02 | C03 | H031 | 86.8° | 59.9° |
| C01 | O02 | C03 | H032 | 33.8° | 60.0° |
| O02 | C03 | C04 | H031 | 119.7° | 120.0° |
| O02 | C03 | C04 | H032 | 119.7° | 120.0° |
| O02 | C03 | C04 | N05 | 74.3° | 65.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 59.9° |
| O02 | C03 | H031 | H032 | 120.9° | 119.9° |
| O02 | C03 | C04 | H041 | 45.7° | 175.1° |
| O02 | C03 | C04 | H042 | 165.7° | 55.0° |
| C03 | C04 | N05 | H041 | 120.0° | 119.9° |
| C03 | C04 | N05 | H042 | 120.0° | 120.1° |
| C03 | C04 | N05 | C06 | 107.9° | 90.6° |
| C03 | C04 | N05 | C15 | 74.3° | 89.5° |
| C04 | C03 | H031 | H032 | 120.9° | 120.0° |
| C03 | C04 | H041 | H042 | 119.9° | 120.0° |
| C04 | N05 | C06 | C07 | 64.4° | 83.1° |
| C04 | N05 | C06 | C15 | 177.8° | 179.9° |
| C04 | N05 | C15 | O16 | 1.7° | 3.6° |
| C04 | N05 | C15 | C17 | 179.3° | 176.4° |
| N05 | C04 | C03 | H031 | 165.9° | 175.0° |
| N05 | C04 | C03 | H032 | 45.4° | 54.9° |
| N05 | C04 | H041 | H042 | 119.9° | 120.0° |
| C04 | N05 | C06 | H061 | 54.9° | 157.0° |
| C04 | N05 | C06 | H062 | 176.3° | 36.9° |
| C06 | C07 | C08 | C14 | 119.2° | 118.9° |
| C06 | C07 | C08 | H071 | 121.8° | 122.2° |
| C06 | C07 | C08 | C09 | 107.1° | 140.9° |
| C06 | C07 | C14 | N10 | 97.0° | 117.7° |
| C07 | C06 | N05 | H061 | 119.3° | 120.0° |
| C07 | C06 | N05 | H062 | 119.3° | 120.0° |
| C07 | C06 | N05 | C15 | 113.4° | 97.0° |
| C06 | C07 | C14 | H071 | 117.4° | 122.1° |
| C07 | C06 | H061 | H062 | 122.0° | 120.0° |
| C06 | C07 | C08 | H082 | 12.5° | 22.5° |
| C06 | C07 | C08 | H081 | 133.3° | 100.6° |
| C06 | C07 | C14 | H142 | 22.1° | 123.0° |
| C06 | C07 | C14 | H141 | 143.9° | 1.7° |
| C07 | C08 | C09 | H082 | 119.6° | 118.3° |
| C07 | C08 | C09 | H081 | 119.6° | 118.4° |
| C07 | C08 | C09 | N10 | 5.5° | 37.4° |
| C08 | C07 | C14 | N10 | 23.9° | 1.3° |
| C08 | C07 | C06 | N05 | 179.7° | 71.2° |
| C08 | C07 | C14 | H071 | 121.8° | 119.0° |
| C08 | C07 | C06 | H061 | 60.4° | 48.7° |
| C08 | C07 | C06 | H062 | 61.0° | 168.8° |
| C07 | C08 | H082 | H081 | 121.2° | 123.1° |
| C08 | C07 | C14 | H142 | 143.0° | 118.1° |
| C08 | C07 | C14 | H141 | 95.2° | 120.6° |
| C07 | C08 | C09 | H092 | 125.4° | 155.8° |
| C07 | C08 | C09 | H091 | 114.4° | 81.1° |
| C08 | C09 | N10 | H092 | 119.9° | 118.4° |
| C08 | C09 | N10 | H091 | 119.9° | 118.5° |
| C08 | C09 | N10 | C11 | 137.2° | 159.7° |
| C08 | C09 | N10 | C14 | 20.3° | 39.2° |
| C09 | C08 | C07 | C14 | 12.1° | 22.0° |
| C09 | C08 | C07 | H071 | 131.1° | 97.0° |
| C09 | C08 | H082 | H081 | 121.2° | 123.4° |
| C08 | C09 | H092 | H091 | 120.2° | 123.0° |
| C09 | N10 | C11 | C12 | 137.6° | 72.6° |
| C09 | N10 | C11 | C14 | 114.4° | 117.4° |
| C09 | N10 | C14 | C07 | 26.8° | 25.4° |
| N10 | C09 | C08 | H082 | 114.1° | 80.9° |
| N10 | C09 | C08 | H081 | 125.1° | 155.8° |
| C09 | N10 | C11 | H112 | 102.0° | 167.4° |
| C09 | N10 | C11 | H111 | 17.3° | 47.4° |
| C09 | N10 | C14 | H142 | 145.9° | 94.0° |
| C09 | N10 | C14 | H141 | 92.2° | 144.7° |
| N10 | C09 | H092 | H091 | 120.3° | 123.2° |
| C12 | C11 | N10 | H112 | 120.3° | 120.0° |
| C12 | C11 | N10 | H111 | 120.3° | 120.0° |
| C12 | C11 | N10 | C14 | 108.0° | 170.0° |
| C12 | C11 | H112 | H111 | 119.0° | 120.0° |
| C11 | C12 | C13 | H131 | 178.8° | 82.8° |
| C13 | C12 | C11 | N10 | 170.8° | 10.1° |
| C13 | C12 | C11 | H112 | 50.4° | 130.1° |
| C13 | C12 | C11 | H111 | 68.9° | 109.9° |
| C11 | N10 | C14 | C07 | 143.1° | 145.9° |
| N10 | C11 | H112 | H111 | 119.0° | 119.9° |
| C11 | N10 | C14 | H142 | 97.8° | 26.5° |
| C11 | N10 | C14 | H141 | 24.0° | 94.8° |
| C11 | N10 | C09 | H092 | 102.9° | 81.9° |
| C11 | N10 | C09 | H091 | 17.2° | 41.2° |
| N10 | C14 | C07 | H142 | 119.1° | 119.4° |
| N10 | C14 | C07 | H141 | 119.1° | 119.3° |
| N10 | C14 | C07 | H071 | 145.7° | 120.2° |
| C14 | N10 | C11 | H112 | 12.3° | 50.0° |
| C14 | N10 | C11 | H111 | 131.7° | 70.0° |
| N10 | C14 | H142 | H141 | 122.7° | 121.2° |
| C14 | N10 | C09 | H092 | 140.2° | 157.6° |
| C14 | N10 | C09 | H091 | 99.6° | 79.3° |
| C06 | N05 | C15 | O16 | 179.5° | 176.3° |
| C06 | N05 | C15 | C17 | 2.8° | 3.7° |
| N05 | C06 | C07 | C14 | 61.7° | 173.1° |
| C06 | N05 | C04 | H041 | 12.2° | 29.4° |
| C06 | N05 | C04 | H042 | 132.1° | 149.4° |
| N05 | C06 | H061 | H062 | 122.0° | 120.0° |
| N05 | C06 | C07 | H071 | 55.6° | 51.0° |
| N05 | C15 | O16 | C17 | 177.8° | 180.0° |
| N05 | C15 | C17 | C18 | 74.8° | 51.3° |
| N05 | C15 | C17 | C26 | 107.2° | 129.1° |
| C15 | N05 | C04 | H041 | 165.7° | 150.6° |
| C15 | N05 | C04 | H042 | 45.7° | 30.6° |
| C15 | N05 | C06 | H061 | 127.3° | 23.0° |
| C15 | N05 | C06 | H062 | 5.9° | 143.0° |
| O16 | C15 | C17 | C18 | 102.9° | 128.7° |
| O16 | C15 | C17 | C26 | 75.2° | 51.0° |
| C15 | C17 | C18 | C26 | 178.1° | 179.7° |
| C15 | C17 | C18 | C19 | 178.5° | 180.0° |
| C15 | C17 | C26 | C25 | 178.7° | 180.0° |
| C15 | C17 | C18 | H181 | 1.4° | 0.0° |
| C15 | C17 | C26 | H261 | 1.3° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C26 | C25 | 0.7° | 0.3° |
| C17 | C18 | C19 | C24 | 179.9° | 179.7° |
| C18 | C17 | C26 | H261 | 179.3° | 179.8° |
| C18 | C19 | C20 | C24 | 179.4° | 179.7° |
| C18 | C19 | C24 | C23 | 179.5° | 179.7° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C20 | C25 | 0.8° | 0.3° |
| C19 | C18 | C17 | C26 | 0.5° | 0.3° |
| C18 | C19 | C24 | H241 | 0.5° | 0.4° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.6° |
| C19 | C20 | C21 | C25 | 179.3° | 179.8° |
| C19 | C20 | C25 | C26 | 1.0° | 0.3° |
| C20 | C19 | C18 | H181 | 179.5° | 180.0° |
| C19 | C20 | C21 | H211 | 179.6° | 180.0° |
| C20 | C19 | C24 | H241 | 179.9° | 179.9° |
| C19 | C20 | C25 | H251 | 179.0° | 179.7° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 179.7° | 179.7° |
| C21 | C22 | C23 | H231 | 179.5° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.6° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | C19 | 0.4° | 0.7° |
| C23 | C22 | C21 | H211 | 179.9° | 179.9° |
| C22 | C23 | C24 | H241 | 179.6° | 180.0° |
| C23 | C24 | C19 | H241 | 180.0° | 179.3° |
| C24 | C23 | C22 | H221 | 179.5° | 179.7° |
| C21 | C20 | C25 | C26 | 179.7° | 180.0° |
| C21 | C20 | C19 | C24 | 0.5° | 0.3° |
| C20 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C20 | C25 | H251 | 0.3° | 0.0° |
| C20 | C25 | C26 | H251 | 180.0° | 180.0° |
| C20 | C25 | C26 | C17 | 1.0° | 0.0° |
| C25 | C20 | C19 | C24 | 179.8° | 180.0° |
| C25 | C20 | C21 | H211 | 0.3° | 0.2° |
| C20 | C25 | C26 | H261 | 179.0° | 180.0° |
| C25 | C26 | C17 | H261 | 180.0° | 179.9° |
| C14 | C07 | C06 | H061 | 179.0° | 66.9° |
| C14 | C07 | C06 | H062 | 57.6° | 53.1° |
| C14 | C07 | C08 | H082 | 131.7° | 96.5° |
| C14 | C07 | C08 | H081 | 107.5° | 140.5° |
| C07 | C14 | H142 | H141 | 122.6° | 121.2° |
| C26 | C17 | C18 | H181 | 179.5° | 179.7° |
| C17 | C26 | C25 | H251 | 179.1° | 180.0° |
| C24 | C19 | C18 | H181 | 0.0° | 0.3° |
| C19 | C24 | C23 | H231 | 179.6° | 179.7° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 74.1° | 55.1° |
| H031 | C03 | C04 | H042 | 45.9° | 65.0° |
| H032 | C03 | C04 | H041 | 165.4° | 65.0° |
| H032 | C03 | C04 | H042 | 74.6° | 175.0° |
| H061 | C06 | C07 | H071 | 63.8° | 171.0° |
| H062 | C06 | C07 | H071 | 174.9° | 69.0° |
| H071 | C07 | C08 | H082 | 109.3° | 144.6° |
| H071 | C07 | C08 | H081 | 11.5° | 21.6° |
| H071 | C07 | C14 | H142 | 95.2° | 0.9° |
| H071 | C07 | C14 | H141 | 26.6° | 120.4° |
| H082 | C08 | C09 | H092 | 5.8° | 37.5° |
| H082 | C08 | C09 | H091 | 126.0° | 160.5° |
| H081 | C08 | C09 | H092 | 115.0° | 85.8° |
| H081 | C08 | C09 | H091 | 5.2° | 37.3° |
| H211 | C21 | C22 | H221 | 0.0° | 0.0° |
| H221 | C22 | C23 | H231 | 0.5° | 0.1° |
| H231 | C23 | C24 | H241 | 0.4° | 0.4° |
| H261 | C26 | C25 | H251 | 1.0° | 0.1° |
