A1ATJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.35Å | 1.25Å | |
| O03 | C02 | doub | 1.21Å | 1.24Å | |
| C04 | C02 | sing | 1.47Å | 1.54Å | |
| C05 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.36Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| N09 | C08 | doub | 1.31Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.34Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| CL17 | C16 | sing | 1.74Å | 1.74Å | |
| C11 | C10 | sing | 1.48Å | 1.45Å | |
| C18 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| S19 | C18 | sing | 1.77Å | 1.73Å | Aromatic |
| C20 | S19 | sing | 1.77Å | 1.74Å | Aromatic |
| C21 | C20 | doub | 1.32Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.45Å | |
| C23 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| C04 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | N22 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | N22 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 125.9° | 119.9° |
| O01 | C02 | C04 | 119.0° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.1° |
| O03 | C02 | C04 | 115.1° | 120.0° |
| C02 | C04 | C05 | 122.3° | 120.0° |
| C02 | C04 | C24 | 119.9° | 120.0° |
| C04 | C05 | C06 | 121.0° | 120.0° |
| C05 | C04 | C24 | 117.8° | 120.0° |
| C04 | C05 | H051 | 119.5° | 120.0° |
| C05 | C06 | C07 | 120.3° | 120.0° |
| C06 | C05 | H051 | 119.5° | 120.0° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| C06 | C07 | C08 | 122.9° | 120.0° |
| C06 | C07 | C23 | 118.7° | 120.0° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C08 | N09 | C10 | 111.4° | 109.4° |
| N09 | C08 | C07 | 129.7° | 125.3° |
| N09 | C08 | N22 | 104.2° | 109.5° |
| N09 | C10 | C11 | 121.5° | 126.3° |
| N09 | C10 | C18 | 106.4° | 107.4° |
| C11 | C12 | C13 | 122.1° | 119.9° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | C16 | 115.9° | 119.7° |
| C11 | C12 | H121 | 119.0° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.2° |
| C12 | C13 | H131 | 120.3° | 119.9° |
| C13 | C12 | H121 | 119.0° | 120.1° |
| C13 | C14 | C15 | 120.5° | 120.3° |
| C14 | C13 | H131 | 120.3° | 119.9° |
| C13 | C14 | H141 | 119.7° | 119.8° |
| C14 | C15 | C16 | 118.7° | 120.2° |
| C14 | C15 | H151 | 120.7° | 119.9° |
| C15 | C14 | H141 | 119.7° | 119.9° |
| C15 | C16 | CL17 | 118.0° | 120.1° |
| C15 | C16 | C11 | 123.3° | 119.8° |
| C16 | C15 | H151 | 120.6° | 119.9° |
| CL17 | C16 | C11 | 118.7° | 120.0° |
| C11 | C10 | C18 | 132.1° | 126.3° |
| C10 | C11 | C16 | 124.6° | 120.2° |
| C10 | C18 | S19 | 144.8° | 145.9° |
| C10 | C18 | N22 | 107.6° | 108.1° |
| C18 | S19 | C20 | 93.5° | 94.3° |
| S19 | C18 | N22 | 107.6° | 106.0° |
| S19 | C20 | C21 | 111.7° | 105.6° |
| S19 | C20 | H201 | 124.2° | 127.2° |
| C20 | C21 | N22 | 109.5° | 118.9° |
| C21 | C20 | H201 | 124.2° | 127.2° |
| C20 | C21 | H211 | 125.3° | 120.5° |
| C21 | N22 | C08 | 131.9° | 139.2° |
| C21 | N22 | C18 | 117.7° | 115.2° |
| N22 | C21 | H211 | 125.2° | 120.6° |
| C08 | C07 | C23 | 118.3° | 120.0° |
| C07 | C08 | N22 | 126.0° | 125.3° |
| C07 | C23 | C24 | 120.0° | 120.0° |
| C07 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | C04 | 122.1° | 120.0° |
| C23 | C24 | H241 | 118.9° | 120.0° |
| C24 | C23 | H231 | 120.0° | 120.0° |
| C04 | C24 | H241 | 119.0° | 120.0° |
| C08 | N22 | C18 | 110.4° | 105.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 178.1° | 180.0° |
| O01 | C02 | C04 | C05 | 9.5° | 0.0° |
| O01 | C02 | C04 | C24 | 170.0° | 180.0° |
| O03 | C02 | C04 | C05 | 172.3° | 180.0° |
| O03 | C02 | C04 | C24 | 8.2° | 0.1° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| C02 | C04 | C05 | C24 | 179.5° | 179.9° |
| C02 | C04 | C05 | C06 | 179.4° | 179.9° |
| C02 | C04 | C24 | C23 | 179.6° | 180.0° |
| C02 | C04 | C24 | H241 | 0.3° | 0.2° |
| C02 | C04 | C05 | H051 | 0.6° | 0.1° |
| C04 | C02 | O01 | H1 | 178.0° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.3° | 0.0° |
| C05 | C04 | C24 | C23 | 0.1° | 0.0° |
| C05 | C04 | C24 | H241 | 179.9° | 179.8° |
| C04 | C05 | C06 | H061 | 178.7° | 179.9° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 178.5° | 180.0° |
| C05 | C06 | C07 | C23 | 2.2° | 0.0° |
| C06 | C05 | C04 | C24 | 0.2° | 0.0° |
| C06 | C07 | C08 | N09 | 160.5° | 14.5° |
| C06 | C07 | C08 | C23 | 176.3° | 180.0° |
| C06 | C07 | C23 | C24 | 1.9° | 0.0° |
| C06 | C07 | C08 | N22 | 22.8° | 165.0° |
| C07 | C06 | C05 | H051 | 178.7° | 180.0° |
| C06 | C07 | C23 | H231 | 178.0° | 179.7° |
| C08 | N09 | C10 | C11 | 179.4° | 180.0° |
| C08 | N09 | C10 | C18 | 1.5° | 0.3° |
| N09 | C08 | N22 | C21 | 178.2° | 180.0° |
| N09 | C08 | C07 | N22 | 176.8° | 179.5° |
| N09 | C08 | C07 | C23 | 23.2° | 165.5° |
| N09 | C08 | N22 | C18 | 0.3° | 0.4° |
| N09 | C10 | C11 | C12 | 39.4° | 179.5° |
| N09 | C10 | C11 | C18 | 177.3° | 179.7° |
| N09 | C10 | C18 | S19 | 178.6° | 179.9° |
| C10 | N09 | C08 | C07 | 178.4° | 180.0° |
| C10 | N09 | C08 | N22 | 1.1° | 0.4° |
| N09 | C10 | C11 | C16 | 142.8° | 0.0° |
| N09 | C10 | C18 | N22 | 1.3° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C16 | C15 | 1.1° | 0.5° |
| C12 | C11 | C16 | CL17 | 179.3° | 179.4° |
| C12 | C11 | C10 | C16 | 177.8° | 179.5° |
| C12 | C11 | C10 | C18 | 137.9° | 0.2° |
| C11 | C12 | C13 | H131 | 179.7° | 179.9° |
| C12 | C13 | C14 | H131 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C12 | C11 | C10 | 178.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.9° | 0.5° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C13 | C12 | H121 | 179.7° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | CL17 | 179.8° | 179.7° |
| C14 | C15 | C16 | C11 | 0.6° | 0.3° |
| C15 | C14 | C13 | H131 | 179.7° | 179.7° |
| C15 | C16 | CL17 | C11 | 179.6° | 179.9° |
| C15 | C16 | C11 | C10 | 179.0° | 180.0° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| CL17 | C16 | C11 | C10 | 1.5° | 0.1° |
| CL17 | C16 | C15 | H151 | 0.2° | 0.3° |
| C11 | C10 | C18 | S19 | 1.0° | 0.3° |
| C11 | C10 | C18 | N22 | 178.9° | 179.8° |
| C10 | C11 | C12 | H121 | 1.1° | 0.0° |
| C10 | C18 | S19 | N22 | 179.9° | 179.9° |
| C10 | C18 | S19 | C20 | 180.0° | 179.9° |
| C10 | C18 | N22 | C21 | 179.4° | 179.9° |
| C10 | C18 | N22 | C08 | 0.7° | 0.2° |
| C18 | C10 | C11 | C16 | 39.9° | 179.7° |
| C18 | S19 | C20 | C21 | 0.8° | 0.0° |
| S19 | C18 | N22 | C21 | 0.6° | 0.0° |
| S19 | C18 | N22 | C08 | 179.3° | 179.7° |
| C18 | S19 | C20 | H201 | 179.2° | 180.0° |
| S19 | C20 | C21 | H201 | 180.0° | 180.0° |
| S19 | C20 | C21 | N22 | 1.2° | 0.0° |
| C20 | S19 | C18 | N22 | 0.1° | 0.0° |
| S19 | C20 | C21 | H211 | 178.8° | 180.0° |
| C20 | C21 | N22 | H211 | 180.0° | 180.0° |
| C20 | C21 | N22 | C08 | 179.5° | 179.6° |
| C20 | C21 | N22 | C18 | 1.2° | 0.0° |
| C21 | N22 | C08 | C07 | 0.8° | 0.4° |
| C21 | N22 | C08 | C18 | 178.5° | 179.6° |
| N22 | C21 | C20 | H201 | 178.8° | 180.0° |
| C08 | C07 | C23 | C24 | 178.4° | 180.0° |
| C07 | C08 | N22 | C18 | 177.7° | 179.9° |
| C08 | C07 | C06 | H061 | 1.5° | 0.1° |
| C08 | C07 | C23 | H231 | 1.6° | 0.3° |
| C07 | C23 | C24 | H231 | 180.0° | 179.7° |
| C07 | C23 | C24 | C04 | 0.8° | 0.0° |
| C23 | C07 | C08 | N22 | 153.5° | 15.0° |
| C07 | C23 | C24 | H241 | 179.2° | 179.8° |
| C23 | C07 | C06 | H061 | 177.8° | 179.9° |
| C23 | C24 | C04 | H241 | 180.0° | 179.8° |
| C24 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C24 | C23 | H231 | 179.1° | 179.8° |
| C08 | N22 | C21 | H211 | 0.5° | 0.4° |
| C11 | C16 | C15 | H151 | 179.4° | 179.8° |
| C16 | C11 | C12 | H121 | 179.0° | 179.5° |
| C18 | N22 | C21 | H211 | 178.8° | 180.0° |
| H131 | C13 | C12 | H121 | 0.3° | 0.1° |
| H131 | C13 | C14 | H141 | 0.3° | 0.4° |
| H151 | C15 | C14 | H141 | 0.1° | 0.1° |
| H201 | C20 | C21 | H211 | 1.2° | 0.1° |
| H241 | C24 | C23 | H231 | 0.8° | 0.0° |
| H051 | C05 | C06 | H061 | 1.3° | 0.0° |






