A1L2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| N23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N23 | C24 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C26 | doub | 1.41Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.34Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.46Å | 1.44Å | Aromatic |
| C26 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | N27 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | C04 | sing | 1.39Å | 1.44Å | Aromatic |
| N27 | C02 | doub | 1.32Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.42Å | |
| C04 | N03 | doub | 1.33Å | 1.38Å | Aromatic |
| C02 | N03 | sing | 1.33Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.38Å | |
| N05 | C06 | sing | 1.47Å | 1.51Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | O13 | sing | 1.37Å | 1.37Å | |
| C10 | O15 | sing | 1.37Å | 1.37Å | |
| O13 | C14 | sing | 1.44Å | 1.43Å | |
| O15 | C14 | sing | 1.44Å | 1.43Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 116.6° | 120.2° |
| C21 | C20 | C19 | 122.1° | 120.9° |
| C21 | C20 | H201 | 119.0° | 119.6° |
| C20 | C21 | H211 | 121.7° | 119.9° |
| C21 | C22 | N23 | 129.4° | 133.3° |
| C21 | C22 | C26 | 122.0° | 119.5° |
| C22 | C21 | H211 | 121.7° | 119.9° |
| C22 | N23 | C24 | 108.8° | 109.8° |
| N23 | C22 | C26 | 108.6° | 107.2° |
| C22 | N23 | H231 | 125.6° | 125.1° |
| N23 | C24 | C25 | 108.8° | 109.9° |
| N23 | C24 | H241 | 125.6° | 125.1° |
| C24 | N23 | H231 | 125.6° | 125.1° |
| C20 | C19 | C18 | 122.1° | 120.2° |
| C19 | C20 | H201 | 118.9° | 119.6° |
| C20 | C19 | H191 | 119.0° | 119.9° |
| C22 | C26 | C25 | 105.6° | 106.1° |
| C22 | C26 | C18 | 120.2° | 119.9° |
| C24 | C25 | C26 | 108.1° | 107.0° |
| C25 | C24 | H241 | 125.6° | 125.0° |
| C24 | C25 | H251 | 126.0° | 126.6° |
| C19 | C18 | C26 | 117.0° | 119.3° |
| C19 | C18 | C17 | 118.9° | 120.3° |
| C18 | C19 | H191 | 119.0° | 119.9° |
| C25 | C26 | C18 | 134.2° | 134.0° |
| C26 | C25 | H251 | 125.9° | 126.5° |
| C26 | C18 | C17 | 124.1° | 120.4° |
| C18 | C17 | C16 | 124.1° | 120.5° |
| C18 | C17 | N27 | 113.7° | 120.5° |
| C16 | C17 | N27 | 122.1° | 119.0° |
| C17 | C16 | C04 | 119.7° | 118.4° |
| C17 | C16 | H161 | 120.2° | 120.8° |
| C17 | N27 | C02 | 114.6° | 120.8° |
| C16 | C04 | N05 | 121.7° | 120.4° |
| C16 | C04 | N03 | 119.8° | 119.2° |
| C04 | C16 | H161 | 120.2° | 120.9° |
| N27 | C02 | N03 | 128.9° | 121.8° |
| N27 | C02 | N01 | 114.6° | 119.1° |
| N05 | C04 | N03 | 118.5° | 120.4° |
| C04 | N05 | C06 | 128.4° | 120.0° |
| C04 | N05 | H051 | 104.6° | 120.0° |
| C04 | N03 | C02 | 115.0° | 120.9° |
| N03 | C02 | N01 | 116.6° | 119.1° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| N05 | C06 | C07 | 119.8° | 109.5° |
| N05 | C06 | H062 | 106.8° | 109.5° |
| N05 | C06 | H061 | 106.9° | 109.4° |
| C06 | N05 | H051 | 104.6° | 120.0° |
| C06 | C07 | C08 | 121.3° | 120.0° |
| C06 | C07 | C12 | 121.2° | 119.9° |
| C07 | C06 | H062 | 106.8° | 109.5° |
| C07 | C06 | H061 | 106.8° | 109.5° |
| C08 | C07 | C12 | 117.5° | 120.1° |
| C07 | C08 | C09 | 124.2° | 120.2° |
| C07 | C08 | H081 | 117.9° | 119.9° |
| C07 | C12 | C11 | 118.6° | 120.1° |
| C07 | C12 | H121 | 120.7° | 120.0° |
| C08 | C09 | C10 | 116.8° | 120.0° |
| C09 | C08 | H081 | 117.9° | 119.9° |
| C08 | C09 | H091 | 121.6° | 120.0° |
| C12 | C11 | C10 | 122.3° | 119.8° |
| C12 | C11 | O13 | 129.5° | 131.5° |
| C11 | C12 | H121 | 120.7° | 120.0° |
| C09 | C10 | C11 | 120.7° | 119.8° |
| C09 | C10 | O15 | 129.4° | 131.5° |
| C10 | C09 | H091 | 121.6° | 120.0° |
| C10 | C11 | O13 | 108.3° | 108.7° |
| C11 | C10 | O15 | 110.0° | 108.6° |
| C11 | O13 | C14 | 107.2° | 105.5° |
| C10 | O15 | C14 | 106.3° | 105.5° |
| O13 | C14 | O15 | 107.8° | 103.7° |
| O13 | C14 | H142 | 109.9° | 110.6° |
| O13 | C14 | H141 | 109.9° | 110.6° |
| O15 | C14 | H142 | 109.9° | 110.6° |
| O15 | C14 | H141 | 109.9° | 110.6° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 110.5° |
| H011 | N01 | H012 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 180.0° | 179.9° |
| C21 | C20 | C19 | H201 | 180.0° | 179.8° |
| C20 | C21 | C22 | C26 | 0.1° | 0.1° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | H191 | 179.9° | 179.8° |
| C21 | C22 | N23 | C26 | 179.9° | 179.9° |
| C21 | C22 | N23 | C24 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C26 | C25 | 180.0° | 180.0° |
| C21 | C22 | C26 | C18 | 0.3° | 0.1° |
| C22 | C21 | C20 | H201 | 179.9° | 179.8° |
| C21 | C22 | N23 | H231 | 0.0° | 0.1° |
| C22 | N23 | C24 | H231 | 180.0° | 179.9° |
| C22 | N23 | C24 | C25 | 0.1° | 0.0° |
| N23 | C22 | C26 | C25 | 0.0° | 0.1° |
| N23 | C22 | C26 | C18 | 179.7° | 180.0° |
| N23 | C22 | C21 | H211 | 0.0° | 0.1° |
| C22 | N23 | C24 | H241 | 179.9° | 179.9° |
| C24 | N23 | C22 | C26 | 0.0° | 0.1° |
| N23 | C24 | C25 | H241 | 180.0° | 180.0° |
| N23 | C24 | C25 | C26 | 0.1° | 0.0° |
| N23 | C24 | C25 | H251 | 179.9° | 179.9° |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C20 | C19 | C18 | C26 | 0.4° | 0.0° |
| C20 | C19 | C18 | C17 | 179.6° | 180.0° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C22 | C26 | C25 | C24 | 0.0° | 0.1° |
| C22 | C26 | C18 | C19 | 0.5° | 0.1° |
| C22 | C26 | C25 | C18 | 179.6° | 179.9° |
| C22 | C26 | C18 | C17 | 179.6° | 179.9° |
| C26 | C22 | C21 | H211 | 179.9° | 179.9° |
| C22 | C26 | C25 | H251 | 180.0° | 180.0° |
| C26 | C22 | N23 | H231 | 179.9° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | C18 | 179.6° | 179.9° |
| C25 | C24 | N23 | H231 | 179.9° | 180.0° |
| C19 | C18 | C26 | C25 | 179.9° | 180.0° |
| C19 | C18 | C26 | C17 | 179.1° | 180.0° |
| C19 | C18 | C17 | C16 | 126.6° | 0.0° |
| C19 | C18 | C17 | N27 | 53.0° | 179.7° |
| C18 | C19 | C20 | H201 | 179.9° | 179.7° |
| C25 | C26 | C18 | C17 | 0.8° | 0.1° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C26 | C18 | C17 | C16 | 54.3° | 180.0° |
| C26 | C18 | C17 | N27 | 126.1° | 0.3° |
| C26 | C18 | C19 | H191 | 179.6° | 179.7° |
| C18 | C26 | C25 | H251 | 0.3° | 0.1° |
| C18 | C17 | C16 | N27 | 179.6° | 179.8° |
| C18 | C17 | C16 | C04 | 179.8° | 179.7° |
| C18 | C17 | N27 | C02 | 180.0° | 179.7° |
| C18 | C17 | C16 | H161 | 0.2° | 0.3° |
| C17 | C18 | C19 | H191 | 0.5° | 0.3° |
| C17 | C16 | C04 | H161 | 180.0° | 180.0° |
| C16 | C17 | N27 | C02 | 0.4° | 0.0° |
| C17 | C16 | C04 | N05 | 179.9° | 180.0° |
| C17 | C16 | C04 | N03 | 0.7° | 0.0° |
| N27 | C17 | C16 | C04 | 0.6° | 0.0° |
| C17 | N27 | C02 | N03 | 0.2° | 0.1° |
| C17 | N27 | C02 | N01 | 180.0° | 180.0° |
| N27 | C17 | C16 | H161 | 179.4° | 180.0° |
| C16 | C04 | N05 | N03 | 179.3° | 179.9° |
| C16 | C04 | N03 | C02 | 0.5° | 0.1° |
| C16 | C04 | N05 | C06 | 86.8° | 0.0° |
| C16 | C04 | N05 | H051 | 35.7° | 180.0° |
| N27 | C02 | N03 | C04 | 0.3° | 0.1° |
| N27 | C02 | N03 | N01 | 179.7° | 180.0° |
| N27 | C02 | N01 | H011 | 0.0° | 180.0° |
| N27 | C02 | N01 | H012 | 120.0° | 0.0° |
| N05 | C04 | N03 | C02 | 179.8° | 180.0° |
| C04 | N05 | C06 | H051 | 122.5° | 180.0° |
| C04 | N05 | C06 | C07 | 68.1° | 180.0° |
| C04 | N05 | C06 | H062 | 53.4° | 60.0° |
| C04 | N05 | C06 | H061 | 170.5° | 60.0° |
| N05 | C04 | C16 | H161 | 0.1° | 0.0° |
| C04 | N03 | C02 | N01 | 179.9° | 179.9° |
| N03 | C04 | N05 | C06 | 93.9° | 180.0° |
| N03 | C04 | C16 | H161 | 179.3° | 180.0° |
| N03 | C04 | N05 | H051 | 143.6° | 0.1° |
| N03 | C02 | N01 | H011 | 179.8° | 0.0° |
| N03 | C02 | N01 | H012 | 60.2° | 179.9° |
| C02 | N01 | H011 | H012 | 120.0° | 180.0° |
| N05 | C06 | C07 | H062 | 121.5° | 120.0° |
| N05 | C06 | C07 | H061 | 121.5° | 119.9° |
| N05 | C06 | C07 | C08 | 178.1° | 90.0° |
| N05 | C06 | C07 | C12 | 2.4° | 89.9° |
| N05 | C06 | H062 | H061 | 115.3° | 119.9° |
| C06 | C07 | C08 | C12 | 179.5° | 179.9° |
| C06 | C07 | C08 | C09 | 179.8° | 180.0° |
| C06 | C07 | C12 | C11 | 179.8° | 179.9° |
| C07 | C06 | H062 | H061 | 115.3° | 120.1° |
| C06 | C07 | C08 | H081 | 0.2° | 0.0° |
| C06 | C07 | C12 | H121 | 0.2° | 0.2° |
| C07 | C06 | N05 | H051 | 169.5° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C12 | C11 | 0.3° | 0.2° |
| C07 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C07 | C06 | H062 | 56.7° | 150.0° |
| C08 | C07 | C06 | H061 | 60.4° | 29.9° |
| C07 | C08 | C09 | H091 | 179.8° | 179.9° |
| C08 | C07 | C12 | H121 | 179.7° | 180.0° |
| C12 | C07 | C08 | C09 | 0.3° | 0.2° |
| C07 | C12 | C11 | H121 | 180.0° | 179.8° |
| C07 | C12 | C11 | C10 | 0.2° | 0.0° |
| C07 | C12 | C11 | O13 | 179.9° | 180.0° |
| C12 | C07 | C06 | H062 | 123.9° | 30.1° |
| C12 | C07 | C06 | H061 | 119.1° | 150.2° |
| C12 | C07 | C08 | H081 | 179.7° | 179.8° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.0° | 0.3° |
| C08 | C09 | C10 | O15 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.3° |
| C12 | C11 | C10 | O13 | 179.9° | 180.0° |
| C12 | C11 | C10 | O15 | 179.9° | 180.0° |
| C12 | C11 | O13 | C14 | 175.2° | 162.8° |
| C09 | C10 | C11 | O15 | 180.0° | 179.8° |
| C09 | C10 | C11 | O13 | 180.0° | 179.8° |
| C09 | C10 | O15 | C14 | 175.4° | 162.5° |
| C10 | C09 | C08 | H081 | 179.8° | 179.9° |
| C10 | C11 | O13 | C14 | 4.7° | 17.3° |
| C11 | C10 | O15 | C14 | 4.7° | 17.2° |
| C11 | C10 | C09 | H091 | 179.9° | 179.7° |
| C10 | C11 | C12 | H121 | 179.8° | 179.8° |
| O13 | C11 | C10 | O15 | 0.0° | 0.0° |
| C11 | O13 | C14 | O15 | 7.5° | 27.1° |
| O13 | C11 | C12 | H121 | 0.1° | 0.2° |
| C11 | O13 | C14 | H142 | 112.2° | 145.7° |
| C11 | O13 | C14 | H141 | 127.3° | 91.6° |
| C10 | O15 | C14 | O13 | 7.5° | 27.1° |
| O15 | C10 | C09 | H091 | 0.1° | 0.0° |
| C10 | O15 | C14 | H142 | 112.3° | 145.7° |
| C10 | O15 | C14 | H141 | 127.2° | 91.5° |
| O13 | C14 | O15 | H142 | 119.7° | 118.6° |
| O13 | C14 | O15 | H141 | 119.7° | 118.6° |
| O13 | C14 | H142 | H141 | 120.8° | 122.8° |
| O15 | C14 | H142 | H141 | 120.8° | 122.9° |
| H201 | C20 | C21 | H211 | 0.1° | 0.2° |
| H201 | C20 | C19 | H191 | 0.1° | 0.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.1° |
| H241 | C24 | N23 | H231 | 0.1° | 0.0° |
| H062 | C06 | N05 | H051 | 69.1° | 120.0° |
| H061 | C06 | N05 | H051 | 48.0° | 120.0° |
| H081 | C08 | C09 | H091 | 0.2° | 0.1° |
