A1A2V
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 | 1.54Å | |
| O05 | C04 | sing | 1.43Å | 1.40Å | |
| C06 | O05 | sing | 1.36Å | 1.40Å | |
| C09 | O08 | sing | 1.43Å | 1.40Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| O11 | C10 | sing | 1.43Å | 1.40Å | |
| C12 | O11 | sing | 1.43Å | 1.41Å | |
| O08 | C07 | sing | 1.36Å | 1.40Å | |
| C13 | C07 | sing | 1.37Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.42Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.42Å | 1.41Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.45Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | trip | 1.17Å | 1.20Å | |
| C22 | C21 | sing | 1.43Å | 1.53Å | |
| C24 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.53Å | |
| C26 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.38Å | 1.45Å | |
| N28 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| C29 | N28 | sing | 1.32Å | 1.36Å | Aromatic |
| N30 | C29 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | N30 | sing | 1.34Å | 1.36Å | Aromatic |
| C19 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.05Å | 1.06Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.1° | 114.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C03 | C04 | 108.3° | 109.4° |
| O02 | C03 | H032 | 109.7° | 109.5° |
| O02 | C03 | H031 | 109.8° | 109.5° |
| C03 | C04 | O05 | 108.4° | 109.5° |
| C04 | C03 | H032 | 109.8° | 109.5° |
| C04 | C03 | H031 | 109.8° | 109.4° |
| C03 | C04 | H042 | 109.7° | 109.4° |
| C03 | C04 | H041 | 109.7° | 109.4° |
| C04 | O05 | C06 | 116.8° | 117.0° |
| O05 | C04 | H042 | 109.8° | 109.5° |
| O05 | C04 | H041 | 109.7° | 109.5° |
| O05 | C06 | C07 | 120.4° | 119.7° |
| O05 | C06 | C14 | 117.8° | 119.6° |
| O08 | C09 | C10 | 109.7° | 109.5° |
| C09 | O08 | C07 | 113.9° | 117.0° |
| O08 | C09 | H092 | 109.4° | 109.4° |
| O08 | C09 | H091 | 109.4° | 109.5° |
| C09 | C10 | O11 | 108.7° | 109.4° |
| C09 | C10 | H102 | 109.6° | 109.5° |
| C09 | C10 | H101 | 109.7° | 109.5° |
| C10 | C09 | H092 | 109.4° | 109.5° |
| C10 | C09 | H091 | 109.4° | 109.5° |
| C10 | O11 | C12 | 112.6° | 114.0° |
| O11 | C10 | H102 | 109.7° | 109.5° |
| O11 | C10 | H101 | 109.7° | 109.5° |
| O11 | C12 | H122 | 109.5° | 109.5° |
| O11 | C12 | H123 | 109.5° | 109.5° |
| O11 | C12 | H121 | 109.5° | 109.5° |
| O08 | C07 | C13 | 121.1° | 119.6° |
| O08 | C07 | C06 | 119.6° | 119.6° |
| C13 | C07 | C06 | 119.3° | 120.8° |
| C07 | C13 | C16 | 119.6° | 119.7° |
| C07 | C13 | H131 | 120.2° | 120.2° |
| C07 | C06 | C14 | 121.8° | 120.7° |
| C06 | C14 | C15 | 118.8° | 119.5° |
| C06 | C14 | H141 | 120.6° | 120.2° |
| C14 | C15 | C16 | 119.8° | 119.5° |
| C14 | C15 | N30 | 119.9° | 121.8° |
| C15 | C14 | H141 | 120.6° | 120.2° |
| C15 | C16 | C17 | 118.0° | 118.2° |
| C15 | C16 | C13 | 120.8° | 119.9° |
| C16 | C15 | N30 | 120.3° | 118.7° |
| C16 | C17 | N18 | 117.1° | 120.9° |
| C16 | C17 | N28 | 120.6° | 118.2° |
| C17 | C16 | C13 | 121.2° | 122.0° |
| N18 | C19 | C20 | 122.9° | 120.0° |
| C19 | N18 | C17 | 126.2° | 120.0° |
| N18 | C19 | C27 | 117.3° | 120.0° |
| C19 | N18 | H181 | 116.9° | 120.0° |
| C19 | C20 | C21 | 120.2° | 119.8° |
| C20 | C19 | C27 | 119.8° | 120.0° |
| C19 | C20 | H201 | 119.9° | 120.1° |
| C20 | C21 | C22 | 118.3° | 120.1° |
| C20 | C21 | C24 | 119.8° | 119.8° |
| C21 | C20 | H201 | 119.9° | 120.1° |
| C23 | C22 | C21 | 178.3° | 180.0° |
| C22 | C23 | H231 | 180.0° | 179.9° |
| C22 | C21 | C24 | 121.9° | 120.1° |
| C21 | C24 | C25 | 121.5° | 120.0° |
| C21 | C24 | C26 | 119.8° | 120.0° |
| C25 | C24 | C26 | 118.7° | 120.0° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C26 | C27 | 120.4° | 120.2° |
| C24 | C26 | H261 | 119.8° | 119.9° |
| C26 | C27 | C19 | 120.1° | 120.3° |
| C27 | C26 | H261 | 119.8° | 119.9° |
| C26 | C27 | H271 | 119.9° | 119.9° |
| N18 | C17 | N28 | 122.3° | 120.9° |
| C17 | N18 | H181 | 116.9° | 120.0° |
| C17 | N28 | C29 | 120.4° | 121.5° |
| N28 | C29 | N30 | 119.7° | 122.9° |
| N28 | C29 | H291 | 120.1° | 118.5° |
| C29 | N30 | C15 | 120.9° | 120.5° |
| N30 | C29 | H291 | 120.1° | 118.6° |
| C16 | C13 | H131 | 120.2° | 120.1° |
| C19 | C27 | H271 | 120.0° | 119.9° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H123 | C12 | H121 | 109.5° | 109.4° |
| H253 | C25 | H251 | 109.4° | 109.5° |
| H253 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 171.2° | 180.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | O02 | C03 | H032 | 51.4° | 60.0° |
| C01 | O02 | C03 | H031 | 69.0° | 60.0° |
| O02 | C03 | C04 | H032 | 119.8° | 120.0° |
| O02 | C03 | C04 | H031 | 119.8° | 120.0° |
| O02 | C03 | C04 | O05 | 100.1° | 65.0° |
| C03 | O02 | C01 | H011 | 180.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | H032 | H031 | 120.5° | 120.0° |
| O02 | C03 | C04 | H042 | 19.7° | 175.0° |
| O02 | C03 | C04 | H041 | 140.1° | 55.0° |
| C03 | C04 | O05 | H042 | 119.8° | 120.0° |
| C03 | C04 | O05 | H041 | 119.8° | 120.0° |
| C03 | C04 | O05 | C06 | 168.5° | 180.0° |
| C04 | C03 | H032 | H031 | 120.6° | 120.0° |
| C03 | C04 | H042 | H041 | 120.4° | 119.9° |
| C04 | O05 | C06 | C07 | 144.8° | 180.0° |
| C04 | O05 | C06 | C14 | 35.9° | 0.1° |
| O05 | C04 | C03 | H032 | 140.1° | 175.0° |
| O05 | C04 | C03 | H031 | 19.7° | 55.0° |
| O05 | C04 | H042 | H041 | 120.5° | 120.1° |
| O05 | C06 | C07 | O08 | 0.6° | 0.1° |
| O05 | C06 | C07 | C13 | 179.9° | 180.0° |
| O05 | C06 | C07 | C14 | 179.4° | 179.9° |
| O05 | C06 | C14 | C15 | 179.7° | 179.9° |
| C06 | O05 | C04 | H042 | 48.6° | 60.0° |
| C06 | O05 | C04 | H041 | 71.7° | 60.0° |
| O05 | C06 | C14 | H141 | 0.3° | 0.1° |
| O08 | C09 | C10 | H092 | 120.0° | 119.9° |
| O08 | C09 | C10 | H091 | 120.1° | 120.0° |
| O08 | C09 | C10 | O11 | 55.4° | 65.0° |
| C09 | O08 | C07 | C13 | 33.2° | 0.0° |
| C09 | O08 | C07 | C06 | 147.3° | 179.9° |
| O08 | C09 | C10 | H102 | 64.5° | 175.0° |
| O08 | C09 | C10 | H101 | 175.3° | 55.0° |
| O08 | C09 | H092 | H091 | 119.9° | 120.0° |
| C09 | C10 | O11 | H102 | 119.9° | 120.0° |
| C09 | C10 | O11 | H101 | 119.9° | 120.0° |
| C09 | C10 | O11 | C12 | 173.3° | 180.0° |
| C10 | C09 | O08 | C07 | 168.8° | 180.0° |
| C09 | C10 | H102 | H101 | 120.3° | 120.0° |
| C10 | C09 | H092 | H091 | 119.9° | 120.1° |
| O11 | C10 | H102 | H101 | 120.3° | 120.0° |
| O11 | C10 | C09 | H092 | 175.4° | 175.0° |
| O11 | C10 | C09 | H091 | 64.7° | 55.0° |
| C10 | O11 | C12 | H122 | 180.0° | 180.0° |
| C10 | O11 | C12 | H123 | 60.0° | 60.0° |
| C10 | O11 | C12 | H121 | 60.0° | 60.0° |
| C12 | O11 | C10 | H102 | 66.8° | 60.0° |
| C12 | O11 | C10 | H101 | 53.4° | 60.0° |
| O11 | C12 | H122 | H123 | 120.0° | 120.1° |
| O11 | C12 | H122 | H121 | 120.0° | 120.1° |
| O11 | C12 | H123 | H121 | 120.0° | 120.0° |
| O08 | C07 | C13 | C06 | 179.5° | 179.9° |
| O08 | C07 | C06 | C14 | 179.9° | 179.9° |
| O08 | C07 | C13 | C16 | 179.8° | 180.0° |
| O08 | C07 | C13 | H131 | 0.2° | 0.3° |
| C07 | O08 | C09 | H092 | 71.1° | 60.0° |
| C07 | O08 | C09 | H091 | 48.8° | 60.0° |
| C13 | C07 | C06 | C14 | 0.6° | 0.1° |
| C07 | C13 | C16 | C15 | 0.3° | 0.0° |
| C07 | C13 | C16 | C17 | 179.7° | 180.0° |
| C07 | C13 | C16 | H131 | 180.0° | 179.8° |
| C07 | C06 | C14 | C15 | 0.3° | 0.2° |
| C06 | C07 | C13 | C16 | 0.2° | 0.0° |
| C06 | C07 | C13 | H131 | 179.8° | 179.8° |
| C07 | C06 | C14 | H141 | 179.7° | 179.8° |
| C06 | C14 | C15 | H141 | 180.0° | 180.0° |
| C06 | C14 | C15 | C16 | 0.2° | 0.1° |
| C06 | C14 | C15 | N30 | 179.7° | 180.0° |
| C14 | C15 | C16 | N30 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C14 | C15 | N30 | C29 | 179.4° | 179.9° |
| C14 | C15 | C16 | C13 | 0.5° | 0.1° |
| C15 | C16 | C17 | C13 | 179.4° | 179.9° |
| C15 | C16 | C17 | N18 | 179.6° | 180.0° |
| C15 | C16 | C17 | N28 | 0.7° | 0.0° |
| C16 | C15 | N30 | C29 | 0.8° | 0.3° |
| C15 | C16 | C13 | H131 | 179.7° | 179.8° |
| C16 | C15 | C14 | H141 | 179.8° | 179.8° |
| C16 | C17 | N18 | C19 | 154.9° | 174.2° |
| C16 | C17 | N18 | N28 | 178.9° | 180.0° |
| C16 | C17 | N28 | C29 | 0.8° | 0.0° |
| C17 | C16 | C15 | N30 | 0.1° | 0.1° |
| C17 | C16 | C13 | H131 | 0.3° | 0.3° |
| C16 | C17 | N18 | H181 | 25.1° | 5.8° |
| N18 | C19 | C20 | C27 | 178.3° | 179.7° |
| N18 | C19 | C20 | C21 | 178.8° | 179.7° |
| N18 | C19 | C27 | C26 | 178.8° | 179.7° |
| C19 | N18 | C17 | H181 | 180.0° | 180.0° |
| C19 | N18 | C17 | N28 | 26.2° | 5.8° |
| N18 | C19 | C20 | H201 | 1.2° | 0.0° |
| N18 | C19 | C27 | H271 | 1.2° | 0.3° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.8° | 180.0° |
| C19 | C20 | C21 | C24 | 0.4° | 0.0° |
| C20 | C19 | C27 | C26 | 0.4° | 0.0° |
| C20 | C19 | N18 | C17 | 25.6° | 35.5° |
| C20 | C19 | C27 | H271 | 179.6° | 179.9° |
| C20 | C19 | N18 | H181 | 154.4° | 144.5° |
| C20 | C21 | C22 | C23 | 10.8° | 171.1° |
| C20 | C21 | C22 | C24 | 179.4° | 180.0° |
| C20 | C21 | C24 | C25 | 179.8° | 180.0° |
| C20 | C21 | C24 | C26 | 0.2° | 0.0° |
| C21 | C20 | C19 | C27 | 0.5° | 0.0° |
| C23 | C22 | C21 | C24 | 169.8° | 8.9° |
| C22 | C21 | C24 | C25 | 0.8° | 0.0° |
| C22 | C21 | C24 | C26 | 179.6° | 180.0° |
| C22 | C21 | C20 | H201 | 0.2° | 0.2° |
| C21 | C22 | C23 | H231 | 143.6° | 162.1° |
| C21 | C24 | C25 | C26 | 179.6° | 179.9° |
| C21 | C24 | C26 | C27 | 0.1° | 0.0° |
| C24 | C21 | C20 | H201 | 179.6° | 179.8° |
| C21 | C24 | C26 | H261 | 179.9° | 179.9° |
| C21 | C24 | C25 | H253 | 90.2° | 90.0° |
| C21 | C24 | C25 | H251 | 149.8° | 150.0° |
| C21 | C24 | C25 | H252 | 29.8° | 30.1° |
| C25 | C24 | C26 | C27 | 179.7° | 180.0° |
| C25 | C24 | C26 | H261 | 0.3° | 0.1° |
| C24 | C25 | H253 | H251 | 120.0° | 120.0° |
| C24 | C25 | H253 | H252 | 120.0° | 120.1° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C26 | C27 | H261 | 180.0° | 179.9° |
| C24 | C26 | C27 | C19 | 0.2° | 0.0° |
| C26 | C24 | C25 | H253 | 90.2° | 90.0° |
| C26 | C24 | C25 | H251 | 29.8° | 30.1° |
| C26 | C24 | C25 | H252 | 149.8° | 150.0° |
| C24 | C26 | C27 | H271 | 179.8° | 179.9° |
| C26 | C27 | C19 | H271 | 180.0° | 179.9° |
| N18 | C17 | N28 | C29 | 179.6° | 180.0° |
| N18 | C17 | C16 | C13 | 1.0° | 0.0° |
| C17 | N18 | C19 | C27 | 156.1° | 144.8° |
| C17 | N28 | C29 | N30 | 0.1° | 0.1° |
| N28 | C17 | C16 | C13 | 179.9° | 179.9° |
| C17 | N28 | C29 | H291 | 179.9° | 180.0° |
| N28 | C17 | N18 | H181 | 153.7° | 174.2° |
| N28 | C29 | N30 | H291 | 180.0° | 179.9° |
| N28 | C29 | N30 | C15 | 0.7° | 0.3° |
| C13 | C16 | C15 | N30 | 179.4° | 179.9° |
| N30 | C15 | C14 | H141 | 0.3° | 0.0° |
| C15 | N30 | C29 | H291 | 179.3° | 179.8° |
| C27 | C19 | C20 | H201 | 179.5° | 179.8° |
| C19 | C27 | C26 | H261 | 179.8° | 179.9° |
| C27 | C19 | N18 | H181 | 23.9° | 35.2° |
| H102 | C10 | C09 | H092 | 55.5° | 55.0° |
| H102 | C10 | C09 | H091 | 175.4° | 65.0° |
| H101 | C10 | C09 | H092 | 64.7° | 65.0° |
| H101 | C10 | C09 | H091 | 55.2° | 175.0° |
| H261 | C26 | C27 | H271 | 0.2° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H032 | C03 | C04 | H042 | 100.0° | 54.9° |
| H032 | C03 | C04 | H041 | 20.3° | 65.0° |
| H031 | C03 | C04 | H042 | 139.5° | 65.0° |
| H031 | C03 | C04 | H041 | 100.2° | 175.0° |
| H122 | C12 | H123 | H121 | 119.9° | 119.9° |
| H253 | C25 | H251 | H252 | 120.0° | 120.0° |
