A1ETJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C01 | N27 | sing | 1.38Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.46Å | Aromatic |
| N27 | C26 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.36Å | 1.41Å | |
| O09 | C10 | sing | 1.43Å | 1.40Å | |
| C08 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.54Å | 1.56Å | |
| C18 | C19 | sing | 1.55Å | 1.46Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.47Å | 1.26Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.18Å | |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C20 | sing | 1.48Å | 1.58Å | |
| C19 | C20 | sing | 1.55Å | 1.32Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C02 | 119.8° | 120.6° |
| C03 | C04 | C05 | 120.2° | 120.2° |
| C04 | C03 | H031 | 120.1° | 119.7° |
| C03 | C04 | H041 | 119.9° | 119.9° |
| C03 | C02 | C01 | 120.0° | 120.1° |
| C03 | C02 | H021 | 120.0° | 119.9° |
| C02 | C03 | H031 | 120.1° | 119.8° |
| C04 | C05 | C06 | 120.0° | 119.8° |
| C05 | C04 | H041 | 119.9° | 119.9° |
| C04 | C05 | H051 | 120.0° | 120.1° |
| C02 | C01 | C06 | 120.1° | 119.3° |
| C02 | C01 | N27 | 131.4° | 132.4° |
| C01 | C02 | H021 | 120.0° | 120.0° |
| C05 | C06 | C01 | 119.9° | 120.1° |
| C05 | C06 | C07 | 133.8° | 133.5° |
| C06 | C05 | H051 | 120.0° | 120.1° |
| C06 | C01 | N27 | 108.5° | 108.3° |
| C01 | C06 | C07 | 106.2° | 106.5° |
| C01 | N27 | C26 | 110.5° | 110.3° |
| C01 | N27 | H271 | 124.8° | 124.9° |
| C06 | C07 | C26 | 106.4° | 106.5° |
| C06 | C07 | C08 | 133.6° | 133.5° |
| N27 | C26 | C07 | 108.4° | 108.4° |
| N27 | C26 | C25 | 131.7° | 132.3° |
| C26 | N27 | H271 | 124.8° | 124.8° |
| C26 | C07 | C08 | 120.0° | 120.0° |
| C07 | C26 | C25 | 120.0° | 119.4° |
| C07 | C08 | O09 | 119.9° | 120.1° |
| C07 | C08 | C23 | 119.8° | 119.7° |
| C26 | C25 | C24 | 120.1° | 120.2° |
| C26 | C25 | H251 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | H131 | 119.8° | 120.0° |
| C13 | C12 | H121 | 120.2° | 120.0° |
| C12 | C11 | C10 | 122.2° | 120.0° |
| C12 | C11 | C22 | 119.9° | 120.0° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | C21 | 119.4° | 120.0° |
| C14 | C13 | H131 | 119.8° | 120.0° |
| C08 | O09 | C10 | 109.6° | 117.0° |
| O09 | C08 | C23 | 120.2° | 120.2° |
| O09 | C10 | C11 | 112.8° | 109.5° |
| O09 | C10 | H101 | 108.6° | 109.5° |
| O09 | C10 | H102 | 108.6° | 109.5° |
| C08 | C23 | C24 | 120.1° | 120.2° |
| C08 | C23 | H231 | 120.0° | 119.9° |
| C17 | C18 | C19 | 105.6° | 103.0° |
| C18 | C17 | N16 | 107.9° | 107.3° |
| C18 | C17 | H171 | 109.9° | 109.9° |
| C18 | C17 | H172 | 109.9° | 110.0° |
| C17 | C18 | H181 | 110.4° | 110.7° |
| C17 | C18 | H182 | 110.4° | 110.7° |
| C18 | C19 | C20 | 106.8° | 101.6° |
| C19 | C18 | H181 | 110.4° | 110.7° |
| C19 | C18 | H182 | 110.4° | 110.7° |
| C18 | C19 | H191 | 110.1° | 111.0° |
| C18 | C19 | H192 | 110.1° | 111.0° |
| C25 | C24 | C23 | 120.0° | 120.6° |
| C25 | C24 | H241 | 120.0° | 119.7° |
| C24 | C25 | H251 | 119.9° | 119.9° |
| C17 | N16 | C15 | 112.3° | 111.0° |
| C17 | N16 | C20 | 108.1° | 108.5° |
| N16 | C17 | H171 | 109.9° | 109.9° |
| N16 | C17 | H172 | 109.9° | 109.8° |
| C10 | C11 | C22 | 117.9° | 120.0° |
| C11 | C10 | H101 | 108.6° | 109.5° |
| C11 | C10 | H102 | 108.6° | 109.5° |
| C11 | C22 | C21 | 120.4° | 120.0° |
| C11 | C22 | H221 | 119.8° | 120.0° |
| C15 | C14 | C21 | 119.7° | 120.0° |
| C14 | C15 | N16 | 110.9° | 109.4° |
| C14 | C15 | H151 | 109.1° | 109.5° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| C14 | C21 | C22 | 120.3° | 119.9° |
| C14 | C21 | H211 | 119.9° | 120.0° |
| C15 | N16 | C20 | 111.5° | 111.0° |
| N16 | C15 | H151 | 109.1° | 109.5° |
| N16 | C15 | H152 | 109.1° | 109.5° |
| C23 | C24 | H241 | 120.0° | 119.7° |
| C24 | C23 | H231 | 119.9° | 119.9° |
| N16 | C20 | C19 | 109.2° | 104.8° |
| N16 | C20 | H201 | 109.5° | 110.4° |
| N16 | C20 | H202 | 109.5° | 110.4° |
| C19 | C20 | H201 | 109.5° | 110.4° |
| C19 | C20 | H202 | 109.5° | 110.3° |
| C20 | C19 | H191 | 110.1° | 111.0° |
| C20 | C19 | H192 | 110.2° | 111.0° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | H221 | 119.8° | 120.0° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.9° |
| H201 | C20 | H202 | 109.5° | 110.3° |
| H181 | C18 | H182 | 109.5° | 110.8° |
| H191 | C19 | H192 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.1° | 0.1° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | C05 | H051 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.1° |
| C03 | C02 | C01 | N27 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 180.0° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C01 | 0.0° | 0.0° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.1° |
| C02 | C01 | C06 | N27 | 180.0° | 179.9° |
| C02 | C01 | C06 | C07 | 180.0° | 180.0° |
| C02 | C01 | N27 | C26 | 180.0° | 180.0° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | N27 | H271 | 0.0° | 0.1° |
| C05 | C06 | C01 | C07 | 180.0° | 180.0° |
| C05 | C06 | C01 | N27 | 180.0° | 180.0° |
| C05 | C06 | C07 | C26 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.3° |
| C06 | C05 | C04 | H041 | 180.0° | 180.0° |
| C06 | C01 | N27 | C26 | 0.0° | 0.1° |
| C01 | C06 | C07 | C26 | 0.0° | 0.0° |
| C01 | C06 | C07 | C08 | 179.5° | 179.7° |
| C06 | C01 | C02 | H021 | 180.0° | 180.0° |
| C01 | C06 | C05 | H051 | 180.0° | 180.0° |
| C06 | C01 | N27 | H271 | 180.0° | 180.0° |
| N27 | C01 | C06 | C07 | 0.0° | 0.1° |
| C01 | N27 | C26 | H271 | 180.0° | 179.9° |
| C01 | N27 | C26 | C07 | 0.0° | 0.1° |
| C01 | N27 | C26 | C25 | 180.0° | 180.0° |
| N27 | C01 | C02 | H021 | 0.0° | 0.1° |
| C06 | C07 | C26 | N27 | 0.0° | 0.0° |
| C06 | C07 | C26 | C08 | 179.6° | 179.8° |
| C06 | C07 | C26 | C25 | 180.0° | 180.0° |
| C06 | C07 | C08 | O09 | 1.2° | 0.0° |
| C06 | C07 | C08 | C23 | 179.7° | 179.9° |
| C07 | C06 | C05 | H051 | 0.0° | 0.1° |
| N27 | C26 | C07 | C25 | 180.0° | 179.9° |
| N27 | C26 | C07 | C08 | 179.6° | 179.7° |
| N27 | C26 | C25 | C24 | 180.0° | 180.0° |
| N27 | C26 | C25 | H251 | 0.0° | 0.0° |
| C26 | C07 | C08 | O09 | 179.3° | 179.7° |
| C26 | C07 | C08 | C23 | 0.9° | 0.3° |
| C07 | C26 | C25 | C24 | 0.0° | 0.1° |
| C07 | C26 | C25 | H251 | 180.0° | 180.0° |
| C07 | C26 | N27 | H271 | 180.0° | 180.0° |
| C08 | C07 | C26 | C25 | 0.4° | 0.2° |
| C07 | C08 | O09 | C23 | 178.4° | 179.9° |
| C07 | C08 | O09 | C10 | 89.1° | 180.0° |
| C07 | C08 | C23 | C24 | 1.0° | 0.0° |
| C07 | C08 | C23 | H231 | 179.1° | 179.9° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.4° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C26 | N27 | H271 | 0.0° | 0.1° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 179.9° | 179.7° |
| C13 | C12 | C11 | C22 | 0.1° | 0.6° |
| C12 | C13 | C14 | C15 | 179.2° | 179.7° |
| C12 | C13 | C14 | C21 | 0.6° | 0.2° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C10 | O09 | 8.9° | 89.2° |
| C12 | C11 | C10 | C22 | 180.0° | 179.1° |
| C12 | C11 | C22 | C21 | 0.1° | 0.9° |
| C12 | C11 | C10 | H101 | 111.6° | 30.8° |
| C12 | C11 | C10 | H102 | 129.4° | 150.8° |
| C11 | C12 | C13 | H131 | 179.6° | 179.7° |
| C12 | C11 | C22 | H221 | 179.9° | 179.8° |
| C13 | C14 | C15 | C21 | 178.5° | 179.9° |
| C13 | C14 | C15 | N16 | 165.0° | 90.0° |
| C13 | C14 | C21 | C22 | 0.6° | 0.1° |
| C13 | C14 | C15 | H151 | 74.8° | 150.0° |
| C13 | C14 | C15 | H152 | 44.8° | 30.0° |
| C13 | C14 | C21 | H211 | 179.4° | 179.9° |
| C14 | C13 | C12 | H121 | 179.6° | 180.0° |
| C08 | O09 | C10 | C11 | 173.8° | 180.0° |
| O09 | C08 | C23 | C24 | 179.4° | 180.0° |
| C08 | O09 | C10 | H101 | 65.7° | 60.0° |
| C08 | O09 | C10 | H102 | 53.2° | 60.0° |
| O09 | C08 | C23 | H231 | 0.6° | 0.1° |
| C10 | O09 | C08 | C23 | 89.4° | 0.1° |
| O09 | C10 | C11 | H101 | 120.5° | 120.0° |
| O09 | C10 | C11 | H102 | 120.5° | 120.0° |
| O09 | C10 | C11 | C22 | 171.1° | 90.0° |
| O09 | C10 | H101 | H102 | 118.5° | 120.0° |
| C08 | C23 | C24 | C25 | 0.6° | 0.3° |
| C08 | C23 | C24 | H231 | 180.0° | 179.9° |
| C08 | C23 | C24 | H241 | 179.4° | 180.0° |
| C17 | C18 | C19 | H181 | 119.4° | 118.4° |
| C17 | C18 | C19 | H182 | 119.4° | 118.3° |
| C18 | C17 | N16 | H171 | 119.7° | 119.5° |
| C18 | C17 | N16 | H172 | 119.8° | 119.5° |
| C18 | C17 | N16 | C15 | 115.5° | 123.2° |
| C18 | C17 | N16 | C20 | 7.8° | 0.9° |
| C17 | C18 | C19 | C20 | 15.2° | 35.7° |
| C18 | C17 | H171 | H172 | 120.8° | 121.2° |
| C17 | C18 | H181 | H182 | 121.8° | 123.2° |
| C17 | C18 | C19 | H191 | 134.8° | 82.4° |
| C17 | C18 | C19 | H192 | 104.4° | 153.7° |
| C19 | C18 | C17 | N16 | 14.5° | 22.3° |
| C18 | C19 | C20 | N16 | 10.9° | 37.1° |
| C18 | C19 | C20 | H191 | 119.6° | 118.1° |
| C18 | C19 | C20 | H192 | 119.6° | 118.1° |
| C19 | C18 | C17 | H171 | 105.3° | 97.1° |
| C19 | C18 | C17 | H172 | 134.2° | 141.7° |
| C18 | C19 | C20 | H201 | 130.9° | 81.8° |
| C18 | C19 | C20 | H202 | 109.0° | 156.0° |
| C19 | C18 | H181 | H182 | 121.8° | 123.2° |
| C18 | C19 | H191 | H192 | 121.2° | 123.9° |
| C25 | C24 | C23 | H241 | 180.0° | 179.6° |
| C25 | C24 | C23 | H231 | 179.5° | 179.7° |
| C17 | N16 | C15 | C14 | 83.2° | 170.0° |
| C17 | N16 | C15 | C20 | 121.5° | 120.8° |
| C17 | N16 | C20 | C19 | 1.7° | 24.1° |
| C17 | N16 | C15 | H151 | 156.6° | 70.0° |
| C17 | N16 | C15 | H152 | 37.0° | 50.0° |
| N16 | C17 | H171 | H172 | 120.7° | 120.9° |
| C17 | N16 | C20 | H201 | 121.7° | 94.8° |
| C17 | N16 | C20 | H202 | 118.2° | 142.9° |
| N16 | C17 | C18 | H181 | 104.9° | 96.1° |
| N16 | C17 | C18 | H182 | 133.9° | 140.7° |
| C10 | C11 | C22 | C21 | 179.9° | 180.0° |
| C11 | C10 | H101 | H102 | 118.5° | 120.0° |
| C10 | C11 | C22 | H221 | 0.1° | 0.6° |
| C10 | C11 | C12 | H121 | 0.1° | 0.3° |
| C11 | C22 | C21 | C14 | 0.3° | 0.6° |
| C11 | C22 | C21 | H221 | 180.0° | 179.3° |
| C22 | C11 | C10 | H101 | 68.4° | 150.0° |
| C22 | C11 | C10 | H102 | 50.5° | 30.0° |
| C11 | C22 | C21 | H211 | 179.7° | 179.4° |
| C22 | C11 | C12 | H121 | 179.9° | 179.4° |
| C14 | C15 | N16 | H151 | 120.2° | 120.0° |
| C14 | C15 | N16 | H152 | 120.2° | 120.0° |
| C14 | C15 | N16 | C20 | 155.3° | 69.2° |
| C15 | C14 | C21 | C22 | 179.2° | 180.0° |
| C15 | C14 | C13 | H131 | 0.8° | 0.0° |
| C14 | C15 | H151 | H152 | 119.3° | 120.0° |
| C15 | C14 | C21 | H211 | 0.8° | 0.0° |
| C21 | C14 | C15 | N16 | 13.5° | 90.0° |
| C14 | C21 | C22 | H211 | 180.0° | 180.0° |
| C21 | C14 | C13 | H131 | 179.3° | 180.0° |
| C21 | C14 | C15 | H151 | 106.7° | 30.0° |
| C21 | C14 | C15 | H152 | 133.8° | 150.0° |
| C14 | C21 | C22 | H221 | 179.7° | 180.0° |
| C15 | N16 | C20 | C19 | 125.6° | 146.4° |
| N16 | C15 | H151 | H152 | 119.3° | 120.0° |
| C15 | N16 | C17 | H171 | 124.7° | 117.3° |
| C15 | N16 | C17 | H172 | 4.3° | 3.7° |
| C15 | N16 | C20 | H201 | 114.5° | 27.5° |
| C15 | N16 | C20 | H202 | 5.6° | 94.8° |
| C23 | C24 | C25 | H251 | 179.9° | 179.7° |
| N16 | C20 | C19 | H201 | 120.0° | 118.9° |
| N16 | C20 | C19 | H202 | 119.9° | 118.9° |
| C20 | N16 | C15 | H151 | 35.1° | 50.8° |
| C20 | N16 | C15 | H152 | 84.4° | 170.8° |
| C20 | N16 | C17 | H171 | 111.9° | 120.4° |
| C20 | N16 | C17 | H172 | 127.6° | 118.6° |
| N16 | C20 | H201 | H202 | 120.1° | 122.3° |
| N16 | C20 | C19 | H191 | 130.5° | 81.0° |
| N16 | C20 | C19 | H192 | 108.6° | 155.2° |
| C19 | C20 | H201 | H202 | 120.1° | 122.2° |
| C20 | C19 | C18 | H181 | 104.2° | 82.7° |
| C20 | C19 | C18 | H182 | 134.5° | 154.0° |
| C20 | C19 | H191 | H192 | 121.3° | 123.8° |
| H131 | C13 | C12 | H121 | 0.4° | 0.3° |
| H171 | C17 | C18 | H181 | 135.3° | 144.4° |
| H171 | C17 | C18 | H182 | 14.1° | 21.2° |
| H172 | C17 | C18 | H181 | 14.8° | 23.3° |
| H172 | C17 | C18 | H182 | 106.4° | 99.9° |
| H201 | C20 | C19 | H191 | 109.5° | 160.1° |
| H201 | C20 | C19 | H192 | 11.4° | 36.3° |
| H202 | C20 | C19 | H191 | 10.6° | 37.9° |
| H202 | C20 | C19 | H192 | 131.5° | 85.9° |
| H211 | C21 | C22 | H221 | 0.3° | 0.0° |
| H241 | C24 | C23 | H231 | 0.5° | 0.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.1° |
| H021 | C02 | C03 | H031 | 0.1° | 0.1° |
| H031 | C03 | C04 | H041 | 0.1° | 0.1° |
| H041 | C04 | C05 | H051 | 0.0° | 0.0° |
| H181 | C18 | C19 | H191 | 15.4° | 159.2° |
| H181 | C18 | C19 | H192 | 136.2° | 35.3° |
| H182 | C18 | C19 | H191 | 105.9° | 35.9° |
| H182 | C18 | C19 | H192 | 15.0° | 87.9° |
