A1APN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.39Å | |
| O18 | C07 | sing | 1.36Å | 1.40Å | |
| C12 | C10 | sing | 1.48Å | 1.52Å | |
| C12 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | O21 | sing | 1.43Å | 1.42Å | |
| C07 | C06 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.47Å | 1.53Å | |
| C10 | O11 | doub | 1.22Å | 1.18Å | |
| C09 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| BR28 | C27 | sing | 1.89Å | 1.94Å | |
| C06 | O21 | sing | 1.36Å | 1.43Å | |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.39Å | 1.46Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C22 | sing | 1.48Å | 1.52Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C22 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.8° | 120.1° |
| C14 | C13 | C12 | 120.1° | 119.9° |
| C14 | C13 | H131 | 120.0° | 120.1° |
| C13 | C14 | H141 | 120.1° | 119.9° |
| C14 | C15 | C16 | 120.3° | 120.3° |
| C15 | C14 | H141 | 120.1° | 120.0° |
| C14 | C15 | H151 | 119.9° | 119.8° |
| C13 | C12 | C10 | 118.1° | 120.2° |
| C13 | C12 | C17 | 120.1° | 119.7° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.2° |
| C16 | C15 | H151 | 119.9° | 119.9° |
| C15 | C16 | H161 | 120.1° | 119.9° |
| C19 | O18 | C07 | 116.4° | 116.6° |
| O18 | C19 | C20 | 113.6° | 108.3° |
| O18 | C19 | H192 | 108.5° | 109.7° |
| O18 | C19 | H191 | 108.4° | 109.7° |
| O18 | C07 | C08 | 117.7° | 119.1° |
| O18 | C07 | C06 | 122.8° | 120.7° |
| C10 | C12 | C17 | 121.7° | 120.1° |
| C12 | C10 | C09 | 123.5° | 120.0° |
| C12 | C10 | O11 | 118.3° | 120.0° |
| C12 | C17 | C16 | 119.9° | 119.8° |
| C12 | C17 | H171 | 120.1° | 120.1° |
| C17 | C16 | H161 | 120.1° | 119.9° |
| C16 | C17 | H171 | 120.1° | 120.1° |
| C19 | C20 | O21 | 112.8° | 108.3° |
| C20 | C19 | H192 | 108.4° | 109.8° |
| C20 | C19 | H191 | 108.4° | 109.7° |
| C19 | C20 | H202 | 108.6° | 109.7° |
| C19 | C20 | H201 | 108.6° | 109.7° |
| C07 | C08 | C09 | 120.1° | 120.0° |
| C08 | C07 | C06 | 119.5° | 120.1° |
| C07 | C08 | H081 | 119.9° | 119.9° |
| C08 | C09 | C10 | 121.5° | 120.1° |
| C08 | C09 | C04 | 120.2° | 119.7° |
| C09 | C08 | H081 | 119.9° | 120.1° |
| C20 | O21 | C06 | 112.5° | 116.7° |
| O21 | C20 | H202 | 108.6° | 109.7° |
| O21 | C20 | H201 | 108.7° | 109.7° |
| C07 | C06 | O21 | 121.5° | 120.6° |
| C07 | C06 | C05 | 120.6° | 120.2° |
| C09 | C10 | O11 | 118.2° | 120.0° |
| C10 | C09 | C04 | 118.2° | 120.2° |
| C09 | C04 | C05 | 119.5° | 119.7° |
| C09 | C04 | N03 | 118.8° | 120.1° |
| BR28 | C27 | C26 | 118.8° | 120.1° |
| BR28 | C27 | C22 | 121.4° | 120.1° |
| O21 | C06 | C05 | 117.9° | 119.2° |
| C06 | C05 | C04 | 120.0° | 120.3° |
| C06 | C05 | H051 | 120.0° | 119.8° |
| C05 | C04 | N03 | 121.6° | 120.1° |
| C04 | C05 | H051 | 120.0° | 119.9° |
| C04 | N03 | C02 | 124.2° | 120.0° |
| C04 | N03 | H031 | 117.9° | 120.0° |
| N03 | C02 | C22 | 118.8° | 120.0° |
| N03 | C02 | O01 | 121.8° | 120.0° |
| C02 | N03 | H031 | 117.9° | 120.0° |
| C26 | C27 | C22 | 119.8° | 119.8° |
| C27 | C26 | C25 | 120.0° | 120.1° |
| C27 | C26 | H261 | 120.0° | 119.9° |
| C27 | C22 | C02 | 120.6° | 120.1° |
| C27 | C22 | C23 | 120.1° | 119.7° |
| C26 | C25 | C24 | 120.1° | 120.3° |
| C26 | C25 | H251 | 120.0° | 119.9° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C22 | C02 | O01 | 119.4° | 120.0° |
| C02 | C22 | C23 | 119.3° | 120.2° |
| C22 | C23 | C24 | 120.0° | 119.9° |
| C22 | C23 | H231 | 120.0° | 120.1° |
| C25 | C24 | C23 | 120.0° | 120.2° |
| C25 | C24 | H241 | 120.0° | 119.9° |
| C24 | C25 | H251 | 119.9° | 119.8° |
| C24 | C23 | H231 | 120.0° | 120.1° |
| C23 | C24 | H241 | 120.0° | 119.9° |
| H192 | C19 | H191 | 109.5° | 109.7° |
| H202 | C20 | H201 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | C10 | 179.7° | 180.0° |
| C14 | C13 | C12 | C17 | 0.7° | 0.2° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | C13 | H131 | 179.7° | 180.0° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| C13 | C12 | C10 | C17 | 179.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.8° | 0.5° |
| C13 | C12 | C10 | C09 | 133.5° | 4.6° |
| C13 | C12 | C10 | O11 | 46.3° | 175.4° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C12 | C17 | H171 | 179.2° | 179.7° |
| C15 | C16 | C17 | C12 | 0.6° | 0.4° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| C15 | C16 | C17 | H171 | 179.4° | 179.7° |
| O18 | C19 | C20 | H192 | 120.6° | 119.7° |
| O18 | C19 | C20 | H191 | 120.6° | 119.7° |
| C19 | O18 | C07 | C08 | 173.8° | 162.9° |
| O18 | C19 | C20 | O21 | 52.3° | 60.0° |
| C19 | O18 | C07 | C06 | 6.3° | 17.2° |
| O18 | C19 | H192 | H191 | 118.1° | 120.5° |
| O18 | C19 | C20 | H202 | 68.2° | 59.7° |
| O18 | C19 | C20 | H201 | 172.8° | 179.6° |
| C07 | O18 | C19 | C20 | 31.2° | 46.3° |
| O18 | C07 | C08 | C06 | 179.8° | 179.9° |
| O18 | C07 | C08 | C09 | 179.9° | 179.4° |
| O18 | C07 | C06 | O21 | 0.1° | 0.4° |
| O18 | C07 | C06 | C05 | 179.8° | 179.6° |
| O18 | C07 | C08 | H081 | 0.1° | 0.3° |
| C07 | O18 | C19 | H192 | 151.8° | 73.5° |
| C07 | O18 | C19 | H191 | 89.4° | 166.0° |
| C10 | C12 | C17 | C16 | 179.8° | 179.8° |
| C12 | C10 | C09 | C08 | 13.8° | 104.2° |
| C12 | C10 | C09 | O11 | 179.8° | 180.0° |
| C12 | C10 | C09 | C04 | 165.9° | 75.2° |
| C10 | C12 | C13 | H131 | 0.3° | 0.0° |
| C10 | C12 | C17 | H171 | 0.2° | 0.0° |
| C12 | C17 | C16 | H171 | 180.0° | 179.8° |
| C17 | C12 | C10 | C09 | 47.5° | 175.2° |
| C17 | C12 | C10 | O11 | 132.7° | 4.8° |
| C17 | C12 | C13 | H131 | 179.3° | 179.8° |
| C12 | C17 | C16 | H161 | 179.4° | 179.7° |
| C17 | C16 | C15 | H151 | 179.8° | 179.8° |
| C19 | C20 | O21 | H202 | 120.5° | 119.7° |
| C19 | C20 | O21 | H201 | 120.5° | 119.7° |
| C19 | C20 | O21 | C06 | 45.1° | 46.4° |
| C20 | C19 | H192 | H191 | 118.1° | 120.6° |
| C19 | C20 | H202 | H201 | 118.4° | 120.7° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C09 | C04 | 0.5° | 0.6° |
| C08 | C07 | C06 | O21 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.0° | 0.2° |
| C09 | C08 | C07 | C06 | 0.2° | 0.5° |
| C08 | C09 | C10 | C04 | 179.7° | 179.4° |
| C08 | C09 | C10 | O11 | 166.0° | 75.8° |
| C08 | C09 | C04 | C05 | 1.4° | 0.5° |
| C08 | C09 | C04 | N03 | 178.4° | 179.8° |
| C20 | O21 | C06 | C07 | 21.0° | 17.4° |
| C20 | O21 | C06 | C05 | 159.0° | 162.7° |
| O21 | C20 | C19 | H192 | 173.0° | 59.7° |
| O21 | C20 | C19 | H191 | 68.3° | 179.7° |
| O21 | C20 | H202 | H201 | 118.5° | 120.5° |
| C07 | C06 | O21 | C05 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.9° | 0.1° |
| C07 | C06 | C05 | H051 | 179.1° | 179.9° |
| C06 | C07 | C08 | H081 | 179.8° | 179.8° |
| C10 | C09 | C04 | C05 | 179.0° | 179.9° |
| C10 | C09 | C04 | N03 | 1.9° | 0.4° |
| C10 | C09 | C08 | H081 | 0.1° | 0.3° |
| O11 | C10 | C09 | C04 | 14.4° | 104.8° |
| C09 | C04 | C05 | C06 | 1.6° | 0.3° |
| C09 | C04 | C05 | N03 | 176.9° | 179.7° |
| C09 | C04 | N03 | C02 | 150.2° | 146.0° |
| C09 | C04 | C05 | H051 | 178.4° | 179.8° |
| C04 | C09 | C08 | H081 | 179.5° | 179.7° |
| C09 | C04 | N03 | H031 | 29.8° | 34.0° |
| BR28 | C27 | C26 | C22 | 179.9° | 179.4° |
| BR28 | C27 | C26 | C25 | 180.0° | 180.0° |
| BR28 | C27 | C22 | C02 | 0.1° | 0.3° |
| BR28 | C27 | C22 | C23 | 179.9° | 180.0° |
| BR28 | C27 | C26 | H261 | 0.0° | 0.3° |
| O21 | C06 | C05 | C04 | 179.1° | 179.9° |
| O21 | C06 | C05 | H051 | 0.9° | 0.1° |
| C06 | O21 | C20 | H202 | 75.4° | 73.3° |
| C06 | O21 | C20 | H201 | 165.6° | 166.1° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | N03 | 178.5° | 180.0° |
| C05 | C04 | N03 | C02 | 32.9° | 34.3° |
| C05 | C04 | N03 | H031 | 147.1° | 145.7° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | C22 | 178.8° | 175.2° |
| C04 | N03 | C02 | O01 | 1.5° | 4.5° |
| N03 | C04 | C05 | H051 | 1.5° | 0.1° |
| N03 | C02 | C22 | C27 | 60.6° | 180.0° |
| N03 | C02 | C22 | O01 | 179.7° | 179.7° |
| N03 | C02 | C22 | C23 | 119.4° | 0.3° |
| C27 | C26 | C25 | H261 | 180.0° | 179.7° |
| C26 | C27 | C22 | C02 | 179.9° | 179.7° |
| C26 | C27 | C22 | C23 | 0.2° | 0.5° |
| C27 | C26 | C25 | C24 | 0.0° | 0.3° |
| C27 | C26 | C25 | H251 | 180.0° | 179.7° |
| C22 | C27 | C26 | C25 | 0.1° | 0.6° |
| C27 | C22 | C02 | C23 | 180.0° | 179.7° |
| C27 | C22 | C02 | O01 | 119.7° | 0.3° |
| C27 | C22 | C23 | C24 | 0.2° | 0.2° |
| C27 | C22 | C23 | H231 | 179.8° | 179.8° |
| C22 | C27 | C26 | H261 | 179.9° | 179.7° |
| C26 | C25 | C24 | H251 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.0° | 0.0° |
| C26 | C25 | C24 | H241 | 180.0° | 179.9° |
| C02 | C22 | C23 | C24 | 179.9° | 179.9° |
| C02 | C22 | C23 | H231 | 0.1° | 0.1° |
| C22 | C02 | N03 | H031 | 1.2° | 4.8° |
| O01 | C02 | C22 | C23 | 60.3° | 180.0° |
| O01 | C02 | N03 | H031 | 178.5° | 175.5° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | H231 | 179.9° | 180.0° |
| C24 | C25 | C26 | H261 | 180.0° | 180.0° |
| C23 | C24 | C25 | H251 | 180.0° | 179.9° |
| H131 | C13 | C14 | H141 | 0.3° | 0.0° |
| H141 | C14 | C15 | H151 | 0.1° | 0.1° |
| H151 | C15 | C16 | H161 | 0.2° | 0.1° |
| H161 | C16 | C17 | H171 | 0.6° | 0.1° |
| H192 | C19 | C20 | H202 | 52.5° | 179.4° |
| H192 | C19 | C20 | H201 | 66.5° | 59.9° |
| H191 | C19 | C20 | H202 | 171.2° | 60.0° |
| H191 | C19 | C20 | H201 | 52.2° | 60.7° |
| H231 | C23 | C24 | H241 | 0.1° | 0.0° |
| H241 | C24 | C25 | H251 | 0.0° | 0.0° |
| H251 | C25 | C26 | H261 | 0.0° | 0.1° |
