A1D6L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C09 | sing | 1.38Å | 1.45Å | |
| C09 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N08 | sing | 1.33Å | 1.35Å | Aromatic |
| N10 | C04 | sing | 1.34Å | 1.35Å | Aromatic |
| N08 | C07 | doub | 1.33Å | 1.34Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.42Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.36Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.42Å | 1.44Å | Aromatic |
| C07 | N12 | sing | 1.38Å | 1.45Å | |
| C05 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N12 | sing | 1.47Å | 1.43Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N12 | C13 | sing | 1.40Å | 1.48Å | |
| C06 | C01 | sing | 1.37Å | 1.40Å | Aromatic |
| C01 | F24 | sing | 1.35Å | 1.36Å | |
| C21 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O22 | sing | 1.36Å | 1.40Å | |
| C23 | O22 | sing | 1.43Å | 1.40Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C09 | N10 | 115.3° | 118.7° |
| N11 | C09 | N08 | 121.5° | 118.6° |
| C09 | N11 | H112 | 109.5° | 119.9° |
| C09 | N11 | H111 | 109.4° | 120.0° |
| N10 | C09 | N08 | 123.2° | 122.7° |
| C09 | N10 | C04 | 119.8° | 120.4° |
| C09 | N08 | C07 | 119.7° | 121.4° |
| N10 | C04 | C03 | 118.6° | 121.9° |
| N10 | C04 | C05 | 120.0° | 118.8° |
| N08 | C07 | C05 | 118.7° | 118.3° |
| N08 | C07 | N12 | 119.8° | 120.8° |
| C03 | C04 | C05 | 121.4° | 119.3° |
| C04 | C03 | C02 | 119.9° | 119.6° |
| C04 | C03 | H031 | 120.1° | 120.2° |
| C04 | C05 | C07 | 118.5° | 118.3° |
| C04 | C05 | C06 | 118.3° | 119.7° |
| C03 | C02 | C01 | 119.4° | 121.0° |
| C03 | C02 | H021 | 120.3° | 119.5° |
| C02 | C03 | H031 | 120.0° | 120.2° |
| C05 | C07 | N12 | 121.5° | 120.9° |
| C07 | C05 | C06 | 123.1° | 122.0° |
| C07 | N12 | C17 | 118.9° | 120.5° |
| C07 | N12 | C13 | 120.1° | 120.5° |
| C05 | C06 | C01 | 120.2° | 119.5° |
| C05 | C06 | H061 | 119.9° | 120.2° |
| C02 | C01 | C06 | 120.9° | 120.9° |
| C02 | C01 | F24 | 118.4° | 119.6° |
| C01 | C02 | H021 | 120.3° | 119.5° |
| N12 | C17 | C16 | 117.5° | 107.8° |
| C17 | N12 | C13 | 120.2° | 118.9° |
| N12 | C17 | H172 | 107.4° | 109.8° |
| N12 | C17 | H171 | 107.4° | 109.8° |
| C17 | C16 | C15 | 116.2° | 108.9° |
| C16 | C17 | H172 | 107.4° | 109.8° |
| C16 | C17 | H171 | 107.5° | 109.8° |
| C17 | C16 | H161 | 107.8° | 109.6° |
| C17 | C16 | H162 | 107.8° | 109.5° |
| N12 | C13 | C21 | 123.7° | 119.1° |
| N12 | C13 | C14 | 117.7° | 120.8° |
| C06 | C01 | F24 | 120.7° | 119.5° |
| C01 | C06 | H061 | 119.9° | 120.3° |
| C13 | C21 | C20 | 120.7° | 120.1° |
| C21 | C13 | C14 | 118.6° | 120.1° |
| C13 | C21 | H211 | 119.6° | 119.9° |
| C21 | C20 | C19 | 120.0° | 119.9° |
| C21 | C20 | H201 | 120.0° | 120.1° |
| C20 | C21 | H211 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.3° | 121.5° |
| C13 | C14 | C18 | 121.1° | 119.6° |
| C16 | C15 | C14 | 114.6° | 110.5° |
| C16 | C15 | H151 | 108.2° | 109.3° |
| C16 | C15 | H152 | 108.2° | 109.2° |
| C15 | C16 | H161 | 107.8° | 109.6° |
| C15 | C16 | H162 | 107.8° | 109.6° |
| C20 | C19 | C18 | 119.0° | 120.1° |
| C20 | C19 | O22 | 122.5° | 119.9° |
| C19 | C20 | H201 | 120.0° | 120.1° |
| C15 | C14 | C18 | 119.6° | 118.9° |
| C14 | C15 | H151 | 108.2° | 109.3° |
| C14 | C15 | H152 | 108.2° | 109.3° |
| C14 | C18 | C19 | 120.6° | 120.3° |
| C14 | C18 | H181 | 119.7° | 119.8° |
| C18 | C19 | O22 | 118.5° | 120.0° |
| C19 | C18 | H181 | 119.7° | 119.9° |
| C19 | O22 | C23 | 115.8° | 117.1° |
| O22 | C23 | H231 | 109.5° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.2° |
| H172 | C17 | H171 | 109.5° | 109.8° |
| H161 | C16 | H162 | 109.5° | 109.7° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H112 | N11 | H111 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C09 | N10 | N08 | 179.8° | 179.9° |
| N11 | C09 | N10 | C04 | 179.5° | 180.0° |
| N11 | C09 | N08 | C07 | 179.4° | 180.0° |
| C09 | N11 | H112 | H111 | 120.0° | 180.0° |
| N10 | C09 | N08 | C07 | 0.8° | 0.0° |
| C09 | N10 | C04 | C03 | 179.7° | 180.0° |
| C09 | N10 | C04 | C05 | 0.7° | 0.1° |
| N10 | C09 | N11 | H112 | 0.0° | 0.0° |
| N10 | C09 | N11 | H111 | 120.0° | 180.0° |
| N08 | C09 | N10 | C04 | 0.7° | 0.1° |
| C09 | N08 | C07 | C05 | 0.9° | 0.0° |
| C09 | N08 | C07 | N12 | 179.4° | 180.0° |
| N08 | C09 | N11 | H112 | 179.8° | 179.9° |
| N08 | C09 | N11 | H111 | 59.8° | 0.1° |
| N10 | C04 | C03 | C05 | 179.0° | 179.9° |
| N10 | C04 | C03 | C02 | 179.5° | 180.0° |
| N10 | C04 | C05 | C07 | 0.8° | 0.0° |
| N10 | C04 | C05 | C06 | 178.6° | 179.7° |
| N10 | C04 | C03 | H031 | 0.5° | 0.0° |
| N08 | C07 | C05 | C04 | 0.9° | 0.0° |
| N08 | C07 | C05 | N12 | 179.7° | 180.0° |
| N08 | C07 | C05 | C06 | 178.4° | 179.7° |
| N08 | C07 | N12 | C17 | 36.0° | 94.9° |
| N08 | C07 | N12 | C13 | 133.9° | 84.8° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 179.8° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.2° |
| C04 | C03 | C02 | C01 | 0.7° | 0.0° |
| C04 | C03 | C02 | H021 | 179.3° | 180.0° |
| C05 | C04 | C03 | C02 | 0.5° | 0.0° |
| C04 | C05 | C07 | C06 | 179.3° | 179.8° |
| C04 | C05 | C07 | N12 | 179.4° | 180.0° |
| C04 | C05 | C06 | C01 | 1.0° | 0.5° |
| C05 | C04 | C03 | H031 | 179.5° | 180.0° |
| C04 | C05 | C06 | H061 | 179.0° | 179.9° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | F24 | 178.9° | 180.0° |
| C05 | C07 | N12 | C17 | 143.7° | 85.0° |
| C05 | C07 | N12 | C13 | 46.4° | 95.2° |
| C07 | C05 | C06 | C01 | 179.7° | 179.7° |
| C07 | C05 | C06 | H061 | 0.3° | 0.3° |
| N12 | C07 | C05 | C06 | 1.3° | 0.2° |
| C07 | N12 | C17 | C13 | 169.9° | 179.8° |
| C07 | N12 | C17 | C16 | 158.7° | 135.2° |
| C07 | N12 | C13 | C21 | 21.1° | 13.5° |
| C07 | N12 | C13 | C14 | 157.7° | 166.4° |
| C07 | N12 | C17 | H172 | 80.1° | 15.6° |
| C07 | N12 | C17 | H171 | 37.6° | 105.3° |
| C05 | C06 | C01 | C02 | 0.7° | 0.5° |
| C05 | C06 | C01 | H061 | 180.0° | 179.4° |
| C05 | C06 | C01 | F24 | 179.7° | 179.7° |
| C02 | C01 | C06 | F24 | 179.0° | 179.7° |
| C01 | C02 | C03 | H031 | 179.3° | 180.0° |
| C02 | C01 | C06 | H061 | 179.3° | 180.0° |
| N12 | C17 | C16 | H172 | 121.2° | 119.6° |
| N12 | C17 | C16 | H171 | 121.1° | 119.5° |
| C17 | N12 | C13 | C21 | 148.7° | 166.8° |
| C17 | N12 | C13 | C14 | 32.5° | 13.4° |
| N12 | C17 | C16 | C15 | 0.5° | 63.3° |
| N12 | C17 | H172 | H171 | 116.3° | 120.8° |
| N12 | C17 | C16 | H161 | 120.5° | 176.9° |
| N12 | C17 | C16 | H162 | 121.5° | 56.6° |
| C16 | C17 | N12 | C13 | 31.4° | 44.6° |
| C17 | C16 | C15 | H161 | 121.0° | 119.8° |
| C17 | C16 | C15 | H162 | 121.0° | 119.8° |
| C17 | C16 | C15 | C14 | 28.9° | 51.5° |
| C17 | C16 | C15 | H151 | 149.7° | 68.9° |
| C17 | C16 | C15 | H152 | 91.9° | 171.7° |
| C16 | C17 | H172 | H171 | 116.4° | 120.8° |
| C17 | C16 | H161 | H162 | 116.9° | 120.3° |
| N12 | C13 | C21 | C14 | 178.8° | 179.9° |
| N12 | C13 | C21 | C20 | 178.7° | 179.8° |
| N12 | C13 | C14 | C15 | 0.9° | 0.4° |
| N12 | C13 | C14 | C18 | 178.4° | 179.7° |
| C13 | N12 | C17 | H172 | 89.8° | 164.2° |
| C13 | N12 | C17 | H171 | 152.5° | 75.0° |
| N12 | C13 | C21 | H211 | 1.3° | 0.2° |
| C06 | C01 | C02 | H021 | 179.9° | 179.7° |
| F24 | C01 | C02 | H021 | 1.1° | 0.0° |
| F24 | C01 | C06 | H061 | 0.2° | 0.3° |
| C13 | C21 | C20 | H211 | 180.0° | 180.0° |
| C13 | C21 | C20 | C19 | 0.4° | 0.1° |
| C21 | C13 | C14 | C15 | 179.8° | 179.7° |
| C21 | C13 | C14 | C18 | 0.5° | 0.1° |
| C13 | C21 | C20 | H201 | 179.6° | 179.9° |
| C20 | C21 | C13 | C14 | 0.2° | 0.1° |
| C21 | C20 | C19 | H201 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.7° | 0.1° |
| C21 | C20 | C19 | O22 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 28.8° | 20.7° |
| C13 | C14 | C15 | C18 | 179.3° | 179.9° |
| C13 | C14 | C18 | C19 | 0.2° | 0.1° |
| C13 | C14 | C15 | H151 | 149.6° | 99.6° |
| C13 | C14 | C15 | H152 | 91.9° | 140.9° |
| C14 | C13 | C21 | H211 | 179.8° | 179.9° |
| C13 | C14 | C18 | H181 | 179.8° | 179.9° |
| C16 | C15 | C14 | H151 | 120.8° | 120.3° |
| C16 | C15 | C14 | H152 | 120.8° | 120.2° |
| C16 | C15 | C14 | C18 | 151.9° | 159.4° |
| C16 | C15 | H151 | H152 | 117.7° | 119.4° |
| C15 | C16 | C17 | H172 | 121.7° | 177.1° |
| C15 | C16 | C17 | H171 | 120.6° | 56.3° |
| C15 | C16 | H161 | H162 | 116.9° | 120.4° |
| C20 | C19 | C18 | C14 | 0.3° | 0.1° |
| C20 | C19 | C18 | O22 | 179.7° | 179.9° |
| C20 | C19 | O22 | C23 | 55.8° | 0.0° |
| C19 | C20 | C21 | H211 | 179.6° | 179.9° |
| C20 | C19 | C18 | H181 | 179.6° | 180.0° |
| C15 | C14 | C18 | C19 | 179.5° | 179.8° |
| C14 | C15 | H151 | H152 | 117.6° | 119.5° |
| C14 | C15 | C16 | H161 | 92.1° | 171.3° |
| C14 | C15 | C16 | H162 | 149.9° | 68.3° |
| C15 | C14 | C18 | H181 | 0.5° | 0.2° |
| C14 | C18 | C19 | H181 | 180.0° | 179.9° |
| C14 | C18 | C19 | O22 | 179.9° | 179.9° |
| C18 | C14 | C15 | H151 | 31.1° | 80.3° |
| C18 | C14 | C15 | H152 | 87.4° | 39.2° |
| C18 | C19 | O22 | C23 | 123.9° | 179.9° |
| C18 | C19 | C20 | H201 | 179.3° | 179.8° |
| O22 | C19 | C20 | H201 | 0.4° | 0.0° |
| O22 | C19 | C18 | H181 | 0.1° | 0.1° |
| C19 | O22 | C23 | H231 | 180.0° | 180.0° |
| C19 | O22 | C23 | H232 | 60.0° | 60.0° |
| C19 | O22 | C23 | H233 | 60.0° | 60.0° |
| O22 | C23 | H231 | H232 | 120.0° | 120.0° |
| O22 | C23 | H231 | H233 | 120.0° | 120.0° |
| O22 | C23 | H232 | H233 | 120.0° | 120.0° |
| H151 | C15 | C16 | H161 | 28.7° | 51.0° |
| H151 | C15 | C16 | H162 | 89.4° | 171.3° |
| H152 | C15 | C16 | H161 | 147.1° | 68.5° |
| H152 | C15 | C16 | H162 | 29.1° | 51.9° |
| H172 | C17 | C16 | H161 | 0.7° | 57.3° |
| H172 | C17 | C16 | H162 | 117.3° | 63.0° |
| H171 | C17 | C16 | H161 | 118.4° | 63.6° |
| H171 | C17 | C16 | H162 | 0.3° | 176.1° |
| H201 | C20 | C21 | H211 | 0.4° | 0.1° |
| H021 | C02 | C03 | H031 | 0.7° | 0.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |






