A1JJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| O03 | C02 | doub | 1.21Å | 1.20Å | |
| N04 | C02 | sing | 1.35Å | 1.43Å | |
| C05 | N04 | sing | 1.47Å | 1.47Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| S07 | C06 | sing | 1.81Å | 1.88Å | |
| C08 | S07 | sing | 1.76Å | 1.81Å | |
| C10 | C09 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.49Å | |
| C15 | N13 | sing | 1.32Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.35Å | |
| C17 | C08 | sing | 1.47Å | 1.49Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.42Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C25 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.46Å | 1.45Å | Aromatic |
| C21 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | 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 | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| 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 | |
| N04 | H041 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 121.7° | 120.0° |
| C01 | C02 | N04 | 117.4° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| O03 | C02 | N04 | 120.9° | 120.0° |
| C02 | N04 | C05 | 121.2° | 120.0° |
| C02 | N04 | H041 | 119.4° | 120.0° |
| N04 | C05 | C06 | 115.0° | 109.5° |
| N04 | C05 | H051 | 108.1° | 109.4° |
| N04 | C05 | H052 | 108.0° | 109.5° |
| C05 | N04 | H041 | 119.4° | 120.0° |
| C05 | C06 | S07 | 117.1° | 109.5° |
| C06 | C05 | H051 | 108.0° | 109.5° |
| C06 | C05 | H052 | 108.1° | 109.5° |
| C05 | C06 | H061 | 107.5° | 109.5° |
| C05 | C06 | H062 | 107.5° | 109.5° |
| C06 | S07 | C08 | 108.2° | 100.0° |
| S07 | C06 | H061 | 107.5° | 109.5° |
| S07 | C06 | H062 | 107.5° | 109.4° |
| S07 | C08 | C09 | 116.9° | 120.0° |
| S07 | C08 | C17 | 114.9° | 120.0° |
| C09 | C10 | C11 | 118.3° | 121.0° |
| C10 | C09 | C08 | 132.2° | 120.0° |
| C09 | C10 | C16 | 126.4° | 121.0° |
| C10 | C09 | H091 | 113.9° | 120.0° |
| C10 | C11 | C12 | 122.7° | 119.0° |
| C11 | C10 | C16 | 115.3° | 118.1° |
| C10 | C11 | H111 | 118.6° | 120.5° |
| C11 | C12 | N13 | 120.5° | 120.9° |
| C12 | C11 | H111 | 118.7° | 120.5° |
| C11 | C12 | H121 | 119.7° | 119.6° |
| C12 | N13 | C14 | 120.5° | 118.9° |
| C12 | N13 | C15 | 118.6° | 122.2° |
| N13 | C12 | H121 | 119.8° | 119.5° |
| C14 | N13 | C15 | 120.9° | 118.9° |
| N13 | C14 | H141 | 109.5° | 109.5° |
| N13 | C14 | H142 | 109.4° | 109.4° |
| N13 | C14 | H143 | 109.4° | 109.4° |
| N13 | C15 | C16 | 121.5° | 120.9° |
| N13 | C15 | H151 | 119.3° | 119.5° |
| C15 | C16 | C10 | 121.4° | 119.0° |
| C15 | C16 | H161 | 119.3° | 120.5° |
| C16 | C15 | H151 | 119.3° | 119.6° |
| C09 | C08 | C17 | 127.8° | 120.0° |
| C08 | C09 | H091 | 113.9° | 120.0° |
| C08 | C17 | C18 | 121.3° | 120.7° |
| C08 | C17 | C22 | 121.5° | 120.7° |
| C17 | C18 | C19 | 122.0° | 120.6° |
| C18 | C17 | C22 | 117.0° | 118.6° |
| C17 | C18 | H181 | 119.0° | 119.7° |
| C18 | C19 | C20 | 121.1° | 121.8° |
| C19 | C18 | H181 | 119.0° | 119.7° |
| C18 | C19 | H191 | 119.4° | 119.1° |
| C19 | C20 | C21 | 119.7° | 120.6° |
| C20 | C19 | H191 | 119.5° | 119.1° |
| C19 | C20 | H201 | 120.2° | 119.6° |
| C20 | C21 | C22 | 119.4° | 119.5° |
| C20 | C21 | C26 | 119.9° | 121.3° |
| C21 | C20 | H201 | 120.2° | 119.7° |
| C21 | C22 | C23 | 116.7° | 119.6° |
| C21 | C22 | C17 | 120.8° | 118.9° |
| C22 | C21 | C26 | 120.6° | 119.2° |
| C22 | C23 | C24 | 122.1° | 119.7° |
| C23 | C22 | C17 | 122.5° | 121.6° |
| C22 | C23 | H231 | 119.0° | 120.1° |
| C23 | C24 | C25 | 120.5° | 120.9° |
| C24 | C23 | H231 | 118.9° | 120.2° |
| C23 | C24 | H241 | 119.7° | 119.6° |
| C24 | C25 | C26 | 119.1° | 121.0° |
| C25 | C24 | H241 | 119.8° | 119.5° |
| C24 | C25 | H251 | 120.4° | 119.5° |
| C25 | C26 | C21 | 121.0° | 119.6° |
| C26 | C25 | H251 | 120.5° | 119.5° |
| C25 | C26 | H261 | 119.5° | 120.2° |
| C10 | C16 | H161 | 119.3° | 120.5° |
| C21 | C26 | H261 | 119.5° | 120.2° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 179.6° | 179.9° |
| C01 | C02 | N04 | C05 | 179.5° | 179.9° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | C02 | N04 | H041 | 0.6° | 0.0° |
| O03 | C02 | N04 | C05 | 0.1° | 0.0° |
| O03 | C02 | C01 | H011 | 0.0° | 120.0° |
| O03 | C02 | C01 | H012 | 120.0° | 0.1° |
| O03 | C02 | C01 | H013 | 120.0° | 120.0° |
| O03 | C02 | N04 | H041 | 179.9° | 179.9° |
| C02 | N04 | C05 | H041 | 180.0° | 179.9° |
| C02 | N04 | C05 | C06 | 97.7° | 180.0° |
| N04 | C02 | C01 | H011 | 179.6° | 60.1° |
| N04 | C02 | C01 | H012 | 59.6° | 180.0° |
| N04 | C02 | C01 | H013 | 60.4° | 60.0° |
| C02 | N04 | C05 | H051 | 141.5° | 60.0° |
| C02 | N04 | C05 | H052 | 23.1° | 60.0° |
| N04 | C05 | C06 | H051 | 120.8° | 120.0° |
| N04 | C05 | C06 | H052 | 120.8° | 120.1° |
| N04 | C05 | C06 | S07 | 47.7° | 180.0° |
| N04 | C05 | H051 | H052 | 117.5° | 120.0° |
| N04 | C05 | C06 | H061 | 73.4° | 59.9° |
| N04 | C05 | C06 | H062 | 168.8° | 60.0° |
| C05 | C06 | S07 | H061 | 121.1° | 120.1° |
| C05 | C06 | S07 | H062 | 121.1° | 120.0° |
| C05 | C06 | S07 | C08 | 166.2° | 180.0° |
| C06 | C05 | H051 | H052 | 117.5° | 120.0° |
| C05 | C06 | H061 | H062 | 116.6° | 120.0° |
| C06 | C05 | N04 | H041 | 82.3° | 0.1° |
| C06 | S07 | C08 | C09 | 110.3° | 0.0° |
| C06 | S07 | C08 | C17 | 63.6° | 180.0° |
| S07 | C06 | C05 | H051 | 168.6° | 60.0° |
| S07 | C06 | C05 | H052 | 73.1° | 59.9° |
| S07 | C06 | H061 | H062 | 116.5° | 120.0° |
| S07 | C08 | C09 | C10 | 179.5° | 171.7° |
| S07 | C08 | C09 | C17 | 173.0° | 180.0° |
| S07 | C08 | C17 | C18 | 107.6° | 64.1° |
| S07 | C08 | C17 | C22 | 66.3° | 115.9° |
| C08 | S07 | C06 | H061 | 45.1° | 60.0° |
| C08 | S07 | C06 | H062 | 72.7° | 60.0° |
| S07 | C08 | C09 | H091 | 0.5° | 8.2° |
| C09 | C10 | C11 | C16 | 178.4° | 179.7° |
| C09 | C10 | C11 | C12 | 179.3° | 180.0° |
| C09 | C10 | C16 | C15 | 179.0° | 180.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C17 | 6.5° | 8.2° |
| C09 | C10 | C16 | H161 | 1.0° | 0.1° |
| C09 | C10 | C11 | H111 | 0.7° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.8° | 0.0° |
| C11 | C10 | C16 | C15 | 0.7° | 0.3° |
| C11 | C10 | C09 | C08 | 148.2° | 27.9° |
| C11 | C10 | C16 | H161 | 179.3° | 179.7° |
| C11 | C10 | C09 | H091 | 31.8° | 152.1° |
| C10 | C11 | C12 | H121 | 179.2° | 180.0° |
| C11 | C12 | N13 | H121 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 179.3° | 180.0° |
| C11 | C12 | N13 | C15 | 0.4° | 0.3° |
| C12 | C11 | C10 | C16 | 0.9° | 0.3° |
| C12 | N13 | C14 | C15 | 179.7° | 179.8° |
| C12 | N13 | C15 | C16 | 0.2° | 0.3° |
| C12 | N13 | C14 | H141 | 180.0° | 90.3° |
| C12 | N13 | C14 | H142 | 60.0° | 29.7° |
| C12 | N13 | C14 | H143 | 60.0° | 149.7° |
| N13 | C12 | C11 | H111 | 179.2° | 179.9° |
| C12 | N13 | C15 | H151 | 179.8° | 179.7° |
| C14 | N13 | C15 | C16 | 179.4° | 180.0° |
| N13 | C14 | H141 | H142 | 120.0° | 120.0° |
| N13 | C14 | H141 | H143 | 120.0° | 120.0° |
| N13 | C14 | H142 | H143 | 120.0° | 119.9° |
| C14 | N13 | C12 | H121 | 0.8° | 0.1° |
| C14 | N13 | C15 | H151 | 0.6° | 0.1° |
| N13 | C15 | C16 | H151 | 180.0° | 180.0° |
| N13 | C15 | C16 | C10 | 0.4° | 0.0° |
| C15 | N13 | C14 | H141 | 0.3° | 90.0° |
| C15 | N13 | C14 | H142 | 119.6° | 150.0° |
| C15 | N13 | C14 | H143 | 120.4° | 30.1° |
| N13 | C15 | C16 | H161 | 179.6° | 179.9° |
| C15 | N13 | C12 | H121 | 179.6° | 179.7° |
| C15 | C16 | C10 | H161 | 180.0° | 180.0° |
| C09 | C08 | C17 | C18 | 65.5° | 115.8° |
| C08 | C09 | C10 | C16 | 33.6° | 152.4° |
| C09 | C08 | C17 | C22 | 120.6° | 64.1° |
| C08 | C17 | C18 | C22 | 174.2° | 179.9° |
| C08 | C17 | C18 | C19 | 177.3° | 179.7° |
| C08 | C17 | C22 | C21 | 177.3° | 179.4° |
| C08 | C17 | C22 | C23 | 4.7° | 0.0° |
| C08 | C17 | C18 | H181 | 2.7° | 0.1° |
| C17 | C08 | C09 | H091 | 173.5° | 171.8° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 1.9° | 0.0° |
| C18 | C17 | C22 | C21 | 3.1° | 0.5° |
| C18 | C17 | C22 | C23 | 178.8° | 179.9° |
| C17 | C18 | C19 | H191 | 178.1° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C19 | C18 | C17 | C22 | 3.1° | 0.2° |
| C18 | C19 | C20 | H201 | 179.5° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.6° | 0.2° |
| C19 | C20 | C21 | C26 | 179.8° | 179.7° |
| C20 | C19 | C18 | H181 | 178.1° | 179.7° |
| C20 | C21 | C22 | C26 | 179.6° | 179.5° |
| C20 | C21 | C22 | C23 | 179.9° | 179.9° |
| C20 | C21 | C26 | C25 | 179.9° | 179.5° |
| C20 | C21 | C22 | C17 | 1.9° | 0.5° |
| C21 | C20 | C19 | H191 | 179.5° | 180.0° |
| C20 | C21 | C26 | H261 | 0.2° | 0.5° |
| C21 | C22 | C23 | C17 | 178.1° | 179.4° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.0° |
| C22 | C21 | C20 | H201 | 179.4° | 179.7° |
| C21 | C22 | C23 | H231 | 179.6° | 180.0° |
| C22 | C21 | C26 | H261 | 179.8° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 1.2° |
| C23 | C22 | C21 | C26 | 0.3° | 0.6° |
| C22 | C23 | C24 | H241 | 179.7° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 178.8° |
| C23 | C24 | C25 | C26 | 0.3° | 1.8° |
| C24 | C23 | C22 | C17 | 178.5° | 179.4° |
| C23 | C24 | C25 | H251 | 179.8° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 178.2° |
| C24 | C25 | C26 | C21 | 0.2° | 1.2° |
| C25 | C24 | C23 | H231 | 179.6° | 178.8° |
| C24 | C25 | C26 | H261 | 179.8° | 178.8° |
| C25 | C26 | C21 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 179.8° | 179.4° |
| C16 | C10 | C09 | H091 | 146.4° | 27.6° |
| C16 | C10 | C11 | H111 | 179.1° | 179.8° |
| C10 | C16 | C15 | H151 | 179.6° | 180.0° |
| C17 | C22 | C21 | C26 | 178.5° | 180.0° |
| C22 | C17 | C18 | H181 | 176.9° | 180.0° |
| C17 | C22 | C23 | H231 | 1.5° | 0.5° |
| C26 | C21 | C20 | H201 | 0.2° | 0.2° |
| C21 | C26 | C25 | H251 | 179.8° | 179.4° |
| H141 | C14 | H142 | H143 | 120.1° | 120.1° |
| H161 | C16 | C15 | H151 | 0.4° | 0.0° |
| H181 | C18 | C19 | H191 | 1.9° | 0.3° |
| H191 | C19 | C20 | H201 | 0.5° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 47.5° | 60.1° |
| H051 | C05 | C06 | H062 | 70.4° | NaN° |
| H051 | C05 | N04 | H041 | 38.5° | 120.0° |
| H052 | C05 | C06 | H061 | 165.8° | 180.0° |
| H052 | C05 | C06 | H062 | 48.0° | 60.1° |
| H052 | C05 | N04 | H041 | 156.9° | 120.0° |
| H111 | C11 | C12 | H121 | 0.8° | 0.1° |
| H231 | C23 | C24 | H241 | 0.3° | 0.0° |
| H241 | C24 | C25 | H251 | 0.2° | 1.2° |
| H251 | C25 | C26 | H261 | 0.2° | 0.6° |
