A1ETX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C21 | sing | 1.38Å | 1.46Å | |
| N20 | C09 | sing | 1.46Å | 1.46Å | |
| N29 | C21 | sing | 1.37Å | 1.33Å | Aromatic |
| N29 | C28 | sing | 1.38Å | 1.35Å | Aromatic |
| C21 | N22 | doub | 1.31Å | 1.33Å | Aromatic |
| F17 | C16 | sing | 1.40Å | 1.36Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | C23 | sing | 1.41Å | 1.36Å | Aromatic |
| N22 | C23 | sing | 1.36Å | 1.36Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | N02 | sing | 1.46Å | 1.45Å | |
| C03 | C04 | sing | 1.47Å | 1.53Å | |
| O07 | C06 | doub | 1.21Å | 1.18Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.51Å | 1.53Å | |
| N02 | C06 | sing | 1.35Å | 1.45Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| C16 | F18 | sing | 1.40Å | 1.36Å | |
| C16 | F19 | sing | 1.40Å | 1.36Å | |
| C04 | N05 | trip | 1.14Å | 1.13Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | 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 | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C09 | 122.2° | 120.0° |
| N20 | C21 | N29 | 125.5° | 125.0° |
| N20 | C21 | N22 | 126.4° | 125.1° |
| C21 | N20 | H201 | 106.2° | 120.0° |
| N20 | C09 | C10 | 111.2° | 109.5° |
| N20 | C09 | C08 | 111.3° | 109.5° |
| N20 | C09 | H091 | 109.3° | 109.5° |
| C09 | N20 | H201 | 106.2° | 119.9° |
| C21 | N29 | C28 | 109.1° | 107.3° |
| N29 | C21 | N22 | 108.2° | 109.9° |
| C21 | N29 | H291 | 125.4° | 126.4° |
| N29 | C28 | C27 | 132.9° | 133.9° |
| N29 | C28 | C23 | 106.9° | 106.1° |
| C28 | N29 | H291 | 125.4° | 126.4° |
| C21 | N22 | C23 | 108.5° | 109.7° |
| F17 | C16 | C12 | 109.6° | 109.5° |
| F17 | C16 | F18 | 109.4° | 109.5° |
| F17 | C16 | F19 | 109.1° | 109.5° |
| C10 | C09 | C08 | 108.2° | 109.5° |
| C09 | C10 | C15 | 119.8° | 120.0° |
| C09 | C10 | C11 | 120.8° | 120.0° |
| C10 | C09 | H091 | 108.3° | 109.4° |
| C09 | C08 | C06 | 113.7° | 109.5° |
| C09 | C08 | H081 | 108.4° | 109.5° |
| C09 | C08 | H082 | 108.4° | 109.5° |
| C08 | C09 | H091 | 108.4° | 109.5° |
| C27 | C28 | C23 | 120.1° | 120.0° |
| C28 | C27 | C26 | 119.9° | 119.8° |
| C28 | C27 | H271 | 120.0° | 120.1° |
| C28 | C23 | N22 | 107.3° | 107.1° |
| C28 | C23 | C24 | 119.9° | 119.5° |
| N22 | C23 | C24 | 132.8° | 133.5° |
| C27 | C26 | C25 | 120.0° | 120.5° |
| C27 | C26 | H261 | 120.0° | 119.7° |
| C26 | C27 | H271 | 120.0° | 120.1° |
| C23 | C24 | C25 | 119.9° | 119.8° |
| C23 | C24 | H241 | 120.1° | 120.1° |
| C15 | C10 | C11 | 119.5° | 120.0° |
| C10 | C15 | C14 | 120.1° | 120.0° |
| C10 | C15 | H151 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | C16 | 119.3° | 120.0° |
| C12 | C11 | H111 | 119.7° | 120.0° |
| C26 | C25 | C24 | 120.1° | 120.5° |
| C25 | C26 | H261 | 120.0° | 119.8° |
| C26 | C25 | H251 | 120.0° | 119.8° |
| N02 | C03 | C04 | 109.7° | 109.5° |
| C03 | N02 | C06 | 119.6° | 120.0° |
| C03 | N02 | C01 | 119.4° | 120.0° |
| N02 | C03 | H032 | 109.4° | 109.5° |
| N02 | C03 | H031 | 109.4° | 109.4° |
| C03 | C04 | N05 | 179.7° | 180.0° |
| C04 | C03 | H032 | 109.4° | 109.5° |
| C04 | C03 | H031 | 109.4° | 109.5° |
| O07 | C06 | N02 | 119.4° | 119.9° |
| O07 | C06 | C08 | 120.0° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.1° |
| C24 | C25 | H251 | 119.9° | 119.8° |
| C14 | C13 | C12 | 119.8° | 120.0° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C13 | C12 | C16 | 120.8° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| C12 | C16 | F18 | 109.6° | 109.5° |
| C12 | C16 | F19 | 109.3° | 109.4° |
| C06 | N02 | C01 | 121.1° | 120.0° |
| N02 | C06 | C08 | 120.6° | 120.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C06 | C08 | H081 | 108.4° | 109.5° |
| C06 | C08 | H082 | 108.4° | 109.5° |
| F18 | C16 | F19 | 109.9° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C09 | H201 | 121.8° | 179.9° |
| N20 | C21 | N29 | N22 | 179.9° | 179.7° |
| N20 | C21 | N29 | C28 | 180.0° | 179.7° |
| C21 | N20 | C09 | C10 | 83.4° | 85.0° |
| C21 | N20 | C09 | C08 | 37.3° | 155.0° |
| N20 | C21 | N22 | C23 | 180.0° | 180.0° |
| C21 | N20 | C09 | H091 | 157.0° | 34.9° |
| N20 | C21 | N29 | H291 | 0.0° | 0.3° |
| C09 | N20 | C21 | N29 | 102.3° | 0.3° |
| C09 | N20 | C21 | N22 | 77.8° | 179.9° |
| N20 | C09 | C10 | C08 | 122.5° | 120.0° |
| N20 | C09 | C10 | H091 | 120.1° | 120.0° |
| N20 | C09 | C08 | H091 | 120.3° | 120.0° |
| N20 | C09 | C10 | C15 | 143.4° | 40.0° |
| N20 | C09 | C10 | C11 | 37.2° | 140.2° |
| N20 | C09 | C08 | C06 | 67.7° | 65.0° |
| N20 | C09 | C08 | H081 | 52.9° | 175.0° |
| N20 | C09 | C08 | H082 | 171.7° | 55.0° |
| C21 | N29 | C28 | H291 | 180.0° | 180.0° |
| C21 | N29 | C28 | C27 | 180.0° | 179.8° |
| C21 | N29 | C28 | C23 | 0.2° | 0.2° |
| N29 | C21 | N22 | C23 | 0.1° | 0.3° |
| N29 | C21 | N20 | H201 | 19.5° | 179.7° |
| C28 | N29 | C21 | N22 | 0.2° | 0.0° |
| N29 | C28 | C27 | C23 | 179.8° | 179.5° |
| N29 | C28 | C23 | N22 | 0.1° | 0.4° |
| N29 | C28 | C27 | C26 | 179.9° | 179.5° |
| N29 | C28 | C23 | C24 | 179.9° | 179.6° |
| N29 | C28 | C27 | H271 | 0.1° | 0.4° |
| C21 | N22 | C23 | C28 | 0.0° | 0.4° |
| C21 | N22 | C23 | C24 | 180.0° | 179.6° |
| N22 | C21 | N20 | H201 | 160.4° | 0.0° |
| N22 | C21 | N29 | H291 | 179.8° | 180.0° |
| F17 | C16 | C12 | C11 | 68.1° | 30.0° |
| F17 | C16 | C12 | C13 | 112.1° | 150.0° |
| F17 | C16 | C12 | F18 | 120.1° | 120.0° |
| F17 | C16 | C12 | F19 | 119.5° | 120.0° |
| F17 | C16 | F18 | F19 | 119.7° | 120.0° |
| C10 | C09 | C08 | H091 | 117.3° | 120.0° |
| C09 | C10 | C15 | C11 | 179.4° | 179.8° |
| C09 | C10 | C15 | C14 | 179.8° | 179.8° |
| C09 | C10 | C11 | C12 | 179.9° | 179.7° |
| C10 | C09 | C08 | C06 | 169.9° | 175.0° |
| C09 | C10 | C15 | H151 | 0.2° | 0.3° |
| C10 | C09 | C08 | H081 | 69.5° | 55.0° |
| C10 | C09 | C08 | H082 | 49.3° | 65.0° |
| C09 | C10 | C11 | H111 | 0.1° | 0.3° |
| C10 | C09 | N20 | H201 | 38.4° | 95.0° |
| C08 | C09 | C10 | C15 | 94.1° | 80.0° |
| C08 | C09 | C10 | C11 | 85.3° | 99.8° |
| C09 | C08 | C06 | O07 | 95.8° | 0.0° |
| C09 | C08 | C06 | N02 | 84.9° | 180.0° |
| C09 | C08 | C06 | H081 | 120.6° | 120.0° |
| C09 | C08 | C06 | H082 | 120.6° | 120.0° |
| C09 | C08 | H081 | H082 | 118.1° | 120.0° |
| C08 | C09 | N20 | H201 | 159.1° | 25.0° |
| C27 | C28 | C23 | N22 | 179.9° | 180.0° |
| C28 | C27 | C26 | H271 | 180.0° | 179.9° |
| C27 | C28 | C23 | C24 | 0.0° | 0.0° |
| C28 | C27 | C26 | C25 | 0.0° | 0.1° |
| C28 | C27 | C26 | H261 | 179.9° | 180.0° |
| C27 | C28 | N29 | H291 | 0.0° | 0.2° |
| C28 | C23 | N22 | C24 | 179.9° | 180.0° |
| C23 | C28 | C27 | C26 | 0.0° | 0.0° |
| C28 | C23 | C24 | C25 | 0.0° | 0.1° |
| C28 | C23 | C24 | H241 | 180.0° | 179.9° |
| C23 | C28 | C27 | H271 | 180.0° | 179.9° |
| C23 | C28 | N29 | H291 | 179.9° | 179.8° |
| N22 | C23 | C24 | C25 | 180.0° | 179.9° |
| N22 | C23 | C24 | H241 | 0.0° | 0.1° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.0° | 0.1° |
| C27 | C26 | C25 | H251 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | H251 | 180.0° | 180.0° |
| C10 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C10 | C09 | H091 | 23.2° | 160.0° |
| C15 | C10 | C11 | H111 | 179.5° | 180.0° |
| C10 | C15 | C14 | H141 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | C16 | 179.9° | 180.0° |
| C11 | C10 | C15 | H151 | 179.7° | 180.0° |
| C11 | C10 | C09 | H091 | 157.4° | 20.3° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H131 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | C16 | 179.7° | 180.0° |
| C11 | C12 | C16 | F18 | 171.8° | 90.0° |
| C11 | C12 | C16 | F19 | 51.4° | 150.0° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 179.9° |
| C26 | C25 | C24 | H241 | 180.0° | 180.0° |
| C25 | C26 | C27 | H271 | 180.0° | 180.0° |
| N02 | C03 | C04 | H032 | 120.0° | 120.0° |
| N02 | C03 | C04 | H031 | 120.1° | 119.9° |
| C03 | N02 | C06 | O07 | 0.1° | 0.1° |
| C03 | N02 | C06 | C01 | 179.7° | 180.0° |
| C03 | N02 | C06 | C08 | 179.3° | 180.0° |
| N02 | C03 | C04 | N05 | 41.5° | 135.3° |
| C03 | N02 | C01 | H011 | 180.0° | 90.0° |
| C03 | N02 | C01 | H012 | 60.0° | 150.0° |
| C03 | N02 | C01 | H013 | 60.0° | 30.0° |
| N02 | C03 | H032 | H031 | 119.9° | 120.0° |
| C04 | C03 | N02 | C06 | 119.0° | 90.0° |
| C04 | C03 | N02 | C01 | 60.7° | 90.0° |
| C04 | C03 | H032 | H031 | 119.9° | 120.0° |
| O07 | C06 | N02 | C08 | 179.3° | 180.0° |
| O07 | C06 | N02 | C01 | 179.7° | 180.0° |
| O07 | C06 | C08 | H081 | 24.8° | 120.0° |
| O07 | C06 | C08 | H082 | 143.5° | 120.0° |
| C24 | C25 | C26 | H261 | 180.0° | 179.9° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C13 | C12 | C16 | F18 | 7.9° | 90.0° |
| C13 | C12 | C16 | F19 | 128.4° | 30.0° |
| C13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C13 | C14 | H141 | 179.9° | 180.0° |
| C12 | C16 | F18 | F19 | 120.1° | 120.0° |
| C16 | C12 | C13 | H131 | 0.2° | 0.1° |
| C16 | C12 | C11 | H111 | 0.1° | 0.0° |
| C06 | N02 | C01 | H011 | 0.2° | 90.0° |
| C06 | N02 | C01 | H012 | 120.3° | 30.0° |
| C06 | N02 | C01 | H013 | 119.7° | 150.1° |
| C06 | N02 | C03 | H032 | 121.0° | 30.0° |
| C06 | N02 | C03 | H031 | 1.0° | 150.1° |
| N02 | C06 | C08 | H081 | 154.5° | 60.0° |
| N02 | C06 | C08 | H082 | 35.7° | 60.0° |
| C01 | N02 | C06 | C08 | 0.4° | 0.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H032 | 59.3° | 150.0° |
| C01 | N02 | C03 | H031 | 179.2° | 30.0° |
| C06 | C08 | H081 | H082 | 118.1° | 120.0° |
| C06 | C08 | C09 | H091 | 52.6° | 55.0° |
| N05 | C04 | C03 | H032 | 161.6° | 15.3° |
| N05 | C04 | C03 | H031 | 78.5° | 104.8° |
| H131 | C13 | C14 | H141 | 0.0° | 0.0° |
| H151 | C15 | C14 | H141 | 0.1° | 0.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.2° |
| H261 | C26 | C25 | H251 | 0.0° | 0.0° |
| H261 | C26 | C27 | H271 | 0.1° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 173.2° | 65.0° |
| H082 | C08 | C09 | H091 | 68.0° | 175.0° |
| H091 | C09 | N20 | H201 | 81.2° | 145.0° |
