A1L1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.37Å | 1.40Å | Aromatic |
| C21 | N07 | sing | 1.31Å | 1.35Å | Aromatic |
| C19 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| N07 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | N06 | sing | 1.34Å | 1.35Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| N06 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | N01 | sing | 1.31Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N01 | C06 | doub | 1.34Å | 1.35Å | Aromatic |
| C14 | N05 | sing | 1.39Å | 1.41Å | |
| C03 | C04 | sing | 1.37Å | 1.40Å | Aromatic |
| N05 | C13 | sing | 1.35Å | 1.34Å | |
| C06 | N02 | sing | 1.34Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| N02 | C09 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | C07 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | O02 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C09 | N03 | sing | 1.39Å | 1.41Å | |
| C09 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.40Å | Aromatic |
| N03 | C10 | sing | 1.35Å | 1.34Å | |
| C12 | N04 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | N04 | sing | 1.47Å | 1.48Å | |
| C10 | O01 | doub | 1.21Å | 1.23Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H08 | sing | 1.09Å | 1.10Å | |
| C11 | H07 | sing | 1.09Å | 1.10Å | |
| C04 | H03 | sing | 1.08Å | 1.08Å | |
| C03 | H02 | sing | 1.08Å | 1.08Å | |
| C08 | H05 | sing | 1.08Å | 1.08Å | |
| C07 | H04 | sing | 1.08Å | 1.08Å | |
| C01 | H32 | sing | 1.09Å | 1.10Å | |
| C01 | H31 | sing | 1.09Å | 1.10Å | |
| C01 | H33 | sing | 1.09Å | 1.10Å | |
| N03 | H06 | sing | 0.97Å | 1.00Å | |
| N04 | H09 | sing | 1.01Å | 1.00Å | |
| N05 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.7° | 119.1° |
| C22 | C21 | N07 | 116.7° | 119.1° |
| C21 | C22 | H42 | 109.5° | 109.5° |
| C21 | C22 | H41 | 109.5° | 109.4° |
| C21 | C22 | H43 | 109.5° | 109.4° |
| C21 | C20 | C19 | 118.5° | 119.8° |
| C20 | C21 | N07 | 122.6° | 121.8° |
| C21 | C20 | H17 | 120.7° | 120.1° |
| C20 | C19 | C17 | 118.6° | 118.1° |
| C19 | C20 | H17 | 120.8° | 120.1° |
| C20 | C19 | H16 | 120.7° | 120.9° |
| C21 | N07 | C18 | 119.7° | 121.4° |
| C19 | C17 | C18 | 119.7° | 119.3° |
| C19 | C17 | C16 | 120.6° | 121.3° |
| C17 | C19 | H16 | 120.7° | 120.9° |
| N07 | C18 | C17 | 120.8° | 119.5° |
| N07 | C18 | N06 | 118.2° | 120.8° |
| C18 | C17 | C16 | 119.7° | 119.4° |
| C17 | C18 | N06 | 120.9° | 119.6° |
| C17 | C16 | C15 | 118.6° | 118.2° |
| C17 | C16 | H15 | 120.7° | 120.9° |
| C18 | N06 | C14 | 120.0° | 121.3° |
| C01 | C02 | N01 | 116.7° | 119.1° |
| C01 | C02 | C03 | 120.7° | 119.1° |
| C02 | C01 | H32 | 109.5° | 109.5° |
| C02 | C01 | H31 | 109.5° | 109.5° |
| C02 | C01 | H33 | 109.5° | 109.5° |
| C16 | C15 | C14 | 118.7° | 119.8° |
| C15 | C16 | H15 | 120.7° | 120.9° |
| C16 | C15 | H14 | 120.7° | 120.1° |
| N06 | C14 | C15 | 122.1° | 121.7° |
| N06 | C14 | N05 | 115.6° | 119.2° |
| N01 | C02 | C03 | 122.6° | 121.8° |
| C02 | N01 | C06 | 119.7° | 121.5° |
| C02 | C03 | C04 | 118.5° | 119.8° |
| C02 | C03 | H02 | 120.8° | 120.0° |
| C15 | C14 | N05 | 122.3° | 119.1° |
| C14 | C15 | H14 | 120.7° | 120.2° |
| N01 | C06 | N02 | 118.3° | 120.8° |
| N01 | C06 | C05 | 120.8° | 119.6° |
| C14 | N05 | C13 | 129.1° | 120.0° |
| C14 | N05 | H13 | 115.4° | 120.0° |
| C03 | C04 | C05 | 118.5° | 118.2° |
| C03 | C04 | H03 | 120.7° | 120.9° |
| C04 | C03 | H02 | 120.7° | 120.1° |
| N05 | C13 | O02 | 125.9° | 120.0° |
| N05 | C13 | C12 | 117.1° | 120.0° |
| C13 | N05 | H13 | 115.4° | 120.0° |
| N02 | C06 | C05 | 120.9° | 119.6° |
| C06 | N02 | C09 | 120.0° | 121.4° |
| C06 | C05 | C04 | 119.8° | 119.2° |
| C06 | C05 | C07 | 119.7° | 119.4° |
| C04 | C05 | C07 | 120.5° | 121.4° |
| C05 | C04 | H03 | 120.7° | 120.9° |
| N02 | C09 | N03 | 115.9° | 119.2° |
| N02 | C09 | C08 | 122.1° | 121.6° |
| C05 | C07 | C08 | 118.7° | 118.2° |
| C05 | C07 | H04 | 120.7° | 120.9° |
| O02 | C13 | C12 | 116.9° | 120.0° |
| C13 | C12 | N04 | 107.4° | 109.5° |
| C13 | C12 | H11 | 110.0° | 109.5° |
| C13 | C12 | H12 | 110.0° | 109.4° |
| N03 | C09 | C08 | 122.0° | 119.2° |
| C09 | N03 | C10 | 129.9° | 120.0° |
| C09 | N03 | H06 | 115.0° | 120.0° |
| C09 | C08 | C07 | 118.6° | 119.8° |
| C09 | C08 | H05 | 120.7° | 120.1° |
| C07 | C08 | H05 | 120.7° | 120.1° |
| C08 | C07 | H04 | 120.6° | 120.9° |
| N03 | C10 | C11 | 117.1° | 120.0° |
| N03 | C10 | O01 | 126.0° | 120.0° |
| C10 | N03 | H06 | 115.0° | 120.0° |
| C12 | N04 | C11 | 116.3° | 111.0° |
| N04 | C12 | H11 | 110.0° | 109.4° |
| N04 | C12 | H12 | 110.0° | 109.5° |
| C12 | N04 | H09 | 107.8° | 110.9° |
| C10 | C11 | N04 | 108.1° | 109.5° |
| C11 | C10 | O01 | 116.9° | 120.0° |
| C10 | C11 | H08 | 109.8° | 109.5° |
| C10 | C11 | H07 | 109.8° | 109.4° |
| N04 | C11 | H08 | 109.8° | 109.5° |
| N04 | C11 | H07 | 109.8° | 109.5° |
| C11 | N04 | H09 | 107.7° | 111.0° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H08 | C11 | H07 | 109.5° | 109.5° |
| H32 | C01 | H31 | 109.4° | 109.4° |
| H32 | C01 | H33 | 109.5° | 109.4° |
| H31 | C01 | H33 | 109.5° | 109.5° |
| H42 | C22 | H41 | 109.5° | 109.5° |
| H42 | C22 | H43 | 109.5° | 109.5° |
| H41 | C22 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | N07 | 178.6° | 180.0° |
| C22 | C21 | C20 | C19 | 179.4° | 180.0° |
| C22 | C21 | N07 | C18 | 179.6° | 180.0° |
| C22 | C21 | C20 | H17 | 0.6° | 0.0° |
| C21 | C22 | H42 | H41 | 120.0° | 120.0° |
| C21 | C22 | H42 | H43 | 120.0° | 120.0° |
| C21 | C22 | H41 | H43 | 120.0° | 119.9° |
| C21 | C20 | C19 | H17 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 0.6° | 0.0° |
| C20 | C21 | N07 | C18 | 1.0° | 0.0° |
| C21 | C20 | C19 | H16 | 179.5° | 179.9° |
| C20 | C21 | C22 | H42 | 178.7° | 90.0° |
| C20 | C21 | C22 | H41 | 58.7° | 30.0° |
| C20 | C21 | C22 | H43 | 61.3° | 150.0° |
| C19 | C20 | C21 | N07 | 0.8° | 0.0° |
| C20 | C19 | C17 | H16 | 180.0° | 179.9° |
| C20 | C19 | C17 | C18 | 0.5° | 0.1° |
| C20 | C19 | C17 | C16 | 179.9° | 179.9° |
| C21 | N07 | C18 | C17 | 0.9° | 0.0° |
| C21 | N07 | C18 | N06 | 180.0° | 180.0° |
| N07 | C21 | C20 | H17 | 179.2° | 179.9° |
| N07 | C21 | C22 | H42 | 0.0° | 89.9° |
| N07 | C21 | C22 | H41 | 120.0° | 150.0° |
| N07 | C21 | C22 | H43 | 120.0° | 30.0° |
| C19 | C17 | C18 | N07 | 0.7° | 0.0° |
| C19 | C17 | C18 | C16 | 179.6° | 179.9° |
| C19 | C17 | C18 | N06 | 179.8° | 180.0° |
| C19 | C17 | C16 | C15 | 178.9° | 179.7° |
| C19 | C17 | C16 | H15 | 1.2° | 0.2° |
| C17 | C19 | C20 | H17 | 179.5° | 180.0° |
| N07 | C18 | C17 | N06 | 179.1° | 180.0° |
| N07 | C18 | C17 | C16 | 179.7° | 179.9° |
| N07 | C18 | N06 | C14 | 178.3° | 179.9° |
| C18 | C17 | C16 | C15 | 1.6° | 0.2° |
| C17 | C18 | N06 | C14 | 0.8° | 0.1° |
| C18 | C17 | C16 | H15 | 178.4° | 179.7° |
| C18 | C17 | C19 | H16 | 179.5° | 180.0° |
| C16 | C17 | C18 | N06 | 0.6° | 0.1° |
| C17 | C16 | C15 | H15 | 180.0° | 179.5° |
| C17 | C16 | C15 | C14 | 1.1° | 0.4° |
| C17 | C16 | C15 | H14 | 178.9° | 180.0° |
| C16 | C17 | C19 | H16 | 0.1° | 0.1° |
| C18 | N06 | C14 | C15 | 1.3° | 0.2° |
| C18 | N06 | C14 | N05 | 178.7° | 180.0° |
| C01 | C02 | N01 | C03 | 178.5° | 179.9° |
| C01 | C02 | N01 | C06 | 179.6° | 180.0° |
| C01 | C02 | C03 | C04 | 177.8° | 180.0° |
| C01 | C02 | C03 | H02 | 2.2° | 0.0° |
| C02 | C01 | H32 | H31 | 120.0° | 120.0° |
| C02 | C01 | H32 | H33 | 120.0° | 120.0° |
| C02 | C01 | H31 | H33 | 120.0° | 120.0° |
| C16 | C15 | C14 | N06 | 0.3° | 0.5° |
| C16 | C15 | C14 | H14 | 180.0° | 179.5° |
| C16 | C15 | C14 | N05 | 177.5° | 179.7° |
| N06 | C14 | C15 | N05 | 177.2° | 179.8° |
| N06 | C14 | N05 | C13 | 171.7° | 5.4° |
| N06 | C14 | N05 | H13 | 8.3° | 174.5° |
| N06 | C14 | C15 | H14 | 179.7° | 180.0° |
| N01 | C02 | C03 | C04 | 0.6° | 0.1° |
| C02 | N01 | C06 | N02 | 179.1° | 180.0° |
| C02 | N01 | C06 | C05 | 0.8° | 0.1° |
| N01 | C02 | C03 | H02 | 179.4° | 179.9° |
| N01 | C02 | C01 | H32 | 0.0° | 90.0° |
| N01 | C02 | C01 | H31 | 120.0° | 150.1° |
| N01 | C02 | C01 | H33 | 120.0° | 30.0° |
| C03 | C02 | N01 | C06 | 1.2° | 0.1° |
| C02 | C03 | C04 | H02 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 2.8° | 0.1° |
| C02 | C03 | C04 | H03 | 177.2° | 180.0° |
| C03 | C02 | C01 | H32 | 178.5° | 90.0° |
| C03 | C02 | C01 | H31 | 58.5° | 30.0° |
| C03 | C02 | C01 | H33 | 61.5° | 150.1° |
| C15 | C14 | N05 | C13 | 5.7° | 174.8° |
| C14 | C15 | C16 | H15 | 178.9° | 180.0° |
| C15 | C14 | N05 | H13 | 174.3° | 5.3° |
| N01 | C06 | N02 | C05 | 179.9° | 180.0° |
| N01 | C06 | C05 | C04 | 1.4° | 0.0° |
| N01 | C06 | N02 | C09 | 178.8° | 179.9° |
| N01 | C06 | C05 | C07 | 179.4° | 180.0° |
| C14 | N05 | C13 | H13 | 180.0° | 179.9° |
| C14 | N05 | C13 | O02 | 29.2° | 5.2° |
| C14 | N05 | C13 | C12 | 147.7° | 174.7° |
| N05 | C14 | C15 | H14 | 2.5° | 0.2° |
| C03 | C04 | C05 | C06 | 3.2° | 0.0° |
| C03 | C04 | C05 | H03 | 180.0° | 179.9° |
| C03 | C04 | C05 | C07 | 177.7° | 180.0° |
| N05 | C13 | O02 | C12 | 176.9° | 180.0° |
| N05 | C13 | C12 | N04 | 110.5° | 180.0° |
| N05 | C13 | C12 | H11 | 129.8° | 60.0° |
| N05 | C13 | C12 | H12 | 9.2° | 60.0° |
| N02 | C06 | C05 | C04 | 178.7° | 180.0° |
| N02 | C06 | C05 | C07 | 0.5° | 0.0° |
| C06 | N02 | C09 | N03 | 179.0° | 180.0° |
| C06 | N02 | C09 | C08 | 1.7° | 0.0° |
| C06 | C05 | C04 | C07 | 179.1° | 180.0° |
| C05 | C06 | N02 | C09 | 1.3° | 0.0° |
| C06 | C05 | C07 | C08 | 1.9° | 0.0° |
| C06 | C05 | C04 | H03 | 176.8° | 179.9° |
| C06 | C05 | C07 | H04 | 178.1° | 180.0° |
| C04 | C05 | C07 | C08 | 177.2° | 179.9° |
| C05 | C04 | C03 | H02 | 177.2° | 180.0° |
| C04 | C05 | C07 | H04 | 2.8° | 0.0° |
| N02 | C09 | N03 | C08 | 177.3° | 180.0° |
| N02 | C09 | C08 | C07 | 0.2° | 0.0° |
| N02 | C09 | N03 | C10 | 168.5° | 5.1° |
| N02 | C09 | C08 | H05 | 179.8° | 180.0° |
| N02 | C09 | N03 | H06 | 11.5° | 174.8° |
| C05 | C07 | C08 | C09 | 1.6° | 0.1° |
| C05 | C07 | C08 | H04 | 180.0° | 179.9° |
| C07 | C05 | C04 | H03 | 2.3° | 0.0° |
| C05 | C07 | C08 | H05 | 178.4° | 180.0° |
| O02 | C13 | C12 | N04 | 66.7° | 0.0° |
| O02 | C13 | C12 | H11 | 53.0° | 120.0° |
| O02 | C13 | C12 | H12 | 173.6° | 120.0° |
| O02 | C13 | N05 | H13 | 150.8° | 174.9° |
| C13 | C12 | N04 | H11 | 119.7° | 120.0° |
| C13 | C12 | N04 | H12 | 119.7° | 120.0° |
| C13 | C12 | N04 | C11 | 65.2° | 180.0° |
| C13 | C12 | H11 | H12 | 120.9° | 120.0° |
| C13 | C12 | N04 | H09 | 55.8° | 56.1° |
| C12 | C13 | N05 | H13 | 32.3° | 5.2° |
| N03 | C09 | C08 | C07 | 177.4° | 180.0° |
| C09 | N03 | C10 | H06 | 180.0° | 179.9° |
| C09 | N03 | C10 | C11 | 152.1° | 174.5° |
| C09 | N03 | C10 | O01 | 25.1° | 5.2° |
| N03 | C09 | C08 | H05 | 2.6° | 0.0° |
| C09 | C08 | C07 | H05 | 180.0° | 180.0° |
| C08 | C09 | N03 | C10 | 8.8° | 174.8° |
| C09 | C08 | C07 | H04 | 178.4° | 180.0° |
| C08 | C09 | N03 | H06 | 171.2° | 5.3° |
| N03 | C10 | C11 | O01 | 177.4° | 179.7° |
| N03 | C10 | C11 | N04 | 133.6° | 179.7° |
| N03 | C10 | C11 | H08 | 106.6° | 59.7° |
| N03 | C10 | C11 | H07 | 13.8° | 60.3° |
| C12 | N04 | C11 | C10 | 74.1° | 180.0° |
| C12 | N04 | C11 | H09 | 121.0° | 123.9° |
| N04 | C12 | H11 | H12 | 120.9° | 120.0° |
| C12 | N04 | C11 | H08 | 166.1° | 60.0° |
| C12 | N04 | C11 | H07 | 45.7° | 60.0° |
| C10 | C11 | N04 | H08 | 119.8° | 120.0° |
| C10 | C11 | N04 | H07 | 119.8° | 120.0° |
| C10 | C11 | H08 | H07 | 120.7° | 119.9° |
| C11 | C10 | N03 | H06 | 27.9° | 5.4° |
| C10 | C11 | N04 | H09 | 164.9° | 56.1° |
| N04 | C11 | C10 | O01 | 43.8° | 0.0° |
| C11 | N04 | C12 | H11 | 175.2° | 60.0° |
| C11 | N04 | C12 | H12 | 54.5° | 60.0° |
| N04 | C11 | H08 | H07 | 120.6° | 120.0° |
| O01 | C10 | C11 | H08 | 76.0° | 120.0° |
| O01 | C10 | C11 | H07 | 163.6° | 120.1° |
| O01 | C10 | N03 | H06 | 154.9° | 174.9° |
| H11 | C12 | N04 | H09 | 63.9° | 176.0° |
| H12 | C12 | N04 | H09 | 175.5° | 63.9° |
| H15 | C16 | C15 | H14 | 1.2° | 0.5° |
| H08 | C11 | N04 | H09 | 45.1° | 63.9° |
| H07 | C11 | N04 | H09 | 75.3° | 176.1° |
| H03 | C04 | C03 | H02 | 2.8° | 0.1° |
| H05 | C08 | C07 | H04 | 1.6° | 0.0° |
| H32 | C01 | H31 | H33 | 120.0° | 120.0° |
| H17 | C20 | C19 | H16 | 0.5° | 0.1° |
| H42 | C22 | H41 | H43 | 120.0° | 120.0° |
