A1D6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N11 | sing | 1.47Å | 1.44Å | |
| N11 | C09 | sing | 1.38Å | 1.44Å | |
| C09 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N08 | sing | 1.33Å | 1.34Å | Aromatic |
| N10 | C04 | sing | 1.34Å | 1.36Å | Aromatic |
| N08 | C07 | doub | 1.32Å | 1.34Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.42Å | 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 | N13 | sing | 1.38Å | 1.47Å | |
| C05 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| N13 | C18 | sing | 1.40Å | 1.47Å | |
| C06 | C01 | sing | 1.37Å | 1.40Å | Aromatic |
| C01 | F25 | sing | 1.35Å | 1.36Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.56Å | |
| C17 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O23 | sing | 1.36Å | 1.41Å | |
| C24 | O23 | sing | 1.43Å | 1.40Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N11 | C09 | 120.1° | 120.0° |
| N11 | C12 | H122 | 109.5° | 109.5° |
| N11 | C12 | H123 | 109.4° | 109.4° |
| N11 | C12 | H121 | 109.5° | 109.5° |
| C12 | N11 | H111 | 106.8° | 120.0° |
| N11 | C09 | N10 | 116.9° | 118.6° |
| N11 | C09 | N08 | 121.0° | 118.6° |
| C09 | N11 | H111 | 106.8° | 120.0° |
| N10 | C09 | N08 | 122.1° | 122.8° |
| C09 | N10 | C04 | 120.0° | 120.4° |
| C09 | N08 | C07 | 121.2° | 121.4° |
| N10 | C04 | C03 | 118.9° | 121.8° |
| N10 | C04 | C05 | 120.2° | 118.8° |
| N08 | C07 | C05 | 118.0° | 118.3° |
| N08 | C07 | N13 | 120.3° | 120.9° |
| C03 | C04 | C05 | 120.8° | 119.4° |
| C04 | C03 | C02 | 120.6° | 119.6° |
| C04 | C03 | H031 | 119.7° | 120.2° |
| C04 | C05 | C07 | 118.4° | 118.4° |
| C04 | C05 | C06 | 118.1° | 119.7° |
| C03 | C02 | C01 | 119.3° | 120.9° |
| C03 | C02 | H021 | 120.3° | 119.5° |
| C02 | C03 | H031 | 119.7° | 120.2° |
| C05 | C07 | N13 | 121.6° | 120.9° |
| C07 | C05 | C06 | 123.5° | 122.0° |
| C07 | N13 | C14 | 121.3° | 120.6° |
| C07 | N13 | C18 | 121.6° | 120.6° |
| C05 | C06 | C01 | 120.9° | 119.5° |
| C05 | C06 | H061 | 119.6° | 120.2° |
| C02 | C01 | C06 | 120.2° | 120.8° |
| C02 | C01 | F25 | 118.8° | 119.6° |
| C01 | C02 | H021 | 120.3° | 119.6° |
| N13 | C14 | C15 | 114.7° | 107.8° |
| C14 | N13 | C18 | 116.7° | 118.8° |
| N13 | C14 | H142 | 108.2° | 109.8° |
| N13 | C14 | H141 | 108.2° | 109.8° |
| C14 | C15 | C16 | 117.6° | 108.8° |
| C14 | C15 | H151 | 107.4° | 109.6° |
| C14 | C15 | H152 | 107.4° | 109.7° |
| C15 | C14 | H142 | 108.2° | 109.8° |
| C15 | C14 | H141 | 108.2° | 109.8° |
| N13 | C18 | C19 | 121.1° | 119.0° |
| N13 | C18 | C17 | 119.6° | 120.8° |
| C06 | C01 | F25 | 121.0° | 119.6° |
| C01 | C06 | H061 | 119.5° | 120.2° |
| C18 | C19 | C20 | 119.6° | 120.1° |
| C19 | C18 | C17 | 119.3° | 120.2° |
| C18 | C19 | H191 | 120.2° | 120.0° |
| C19 | C20 | C21 | 122.2° | 119.9° |
| C19 | C20 | H201 | 118.9° | 120.1° |
| C20 | C19 | H191 | 120.2° | 120.0° |
| C18 | C17 | C16 | 121.2° | 121.5° |
| C18 | C17 | C22 | 120.9° | 119.6° |
| C15 | C16 | C17 | 114.0° | 110.5° |
| C16 | C15 | H151 | 107.4° | 109.6° |
| C16 | C15 | H152 | 107.4° | 109.5° |
| C15 | C16 | H161 | 108.4° | 109.2° |
| C15 | C16 | H162 | 108.3° | 109.3° |
| C20 | C21 | C22 | 117.9° | 120.1° |
| C20 | C21 | O23 | 122.5° | 120.0° |
| C21 | C20 | H201 | 118.9° | 120.1° |
| C16 | C17 | C22 | 117.9° | 118.9° |
| C17 | C16 | H161 | 108.3° | 109.3° |
| C17 | C16 | H162 | 108.4° | 109.3° |
| C17 | C22 | C21 | 120.1° | 120.3° |
| C17 | C22 | H221 | 120.0° | 119.9° |
| C22 | C21 | O23 | 119.5° | 120.0° |
| C21 | C22 | H221 | 119.9° | 119.9° |
| C21 | O23 | C24 | 115.6° | 117.0° |
| O23 | C24 | H241 | 109.5° | 109.5° |
| O23 | C24 | H242 | 109.5° | 109.5° |
| O23 | C24 | H243 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.6° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H123 | C12 | H121 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.4° | 109.8° |
| H161 | C16 | H162 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N11 | C09 | H111 | 121.5° | 179.9° |
| C12 | N11 | C09 | N10 | 137.6° | 0.0° |
| C12 | N11 | C09 | N08 | 43.5° | 180.0° |
| N11 | C12 | H122 | H123 | 120.0° | 120.0° |
| N11 | C12 | H122 | H121 | 120.0° | 120.0° |
| N11 | C12 | H123 | H121 | 120.0° | 120.0° |
| N11 | C09 | N10 | N08 | 178.9° | 180.0° |
| N11 | C09 | N10 | C04 | 179.0° | 179.9° |
| N11 | C09 | N08 | C07 | 178.6° | 180.0° |
| C09 | N11 | C12 | H122 | 180.0° | 60.0° |
| C09 | N11 | C12 | H123 | 60.0° | 60.0° |
| C09 | N11 | C12 | H121 | 60.0° | 180.0° |
| N10 | C09 | N08 | C07 | 0.3° | 0.0° |
| C09 | N10 | C04 | C03 | 179.6° | 180.0° |
| C09 | N10 | C04 | C05 | 0.2° | 0.0° |
| N10 | C09 | N11 | H111 | 16.1° | 180.0° |
| N08 | C09 | N10 | C04 | 0.1° | 0.0° |
| C09 | N08 | C07 | C05 | 0.5° | 0.0° |
| C09 | N08 | C07 | N13 | 179.8° | 180.0° |
| N08 | C09 | N11 | H111 | 165.0° | 0.1° |
| N10 | C04 | C03 | C05 | 179.9° | 179.9° |
| N10 | C04 | C03 | C02 | 180.0° | 180.0° |
| N10 | C04 | C05 | C07 | 0.0° | 0.1° |
| N10 | C04 | C05 | C06 | 179.2° | 179.8° |
| N10 | C04 | C03 | H031 | 0.0° | 0.0° |
| N08 | C07 | C05 | C04 | 0.3° | 0.0° |
| N08 | C07 | C05 | N13 | 179.7° | 180.0° |
| N08 | C07 | C05 | C06 | 178.9° | 179.8° |
| N08 | C07 | N13 | C14 | 39.4° | 86.5° |
| N08 | C07 | N13 | C18 | 133.4° | 93.6° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.3° |
| C04 | C03 | C02 | C01 | 0.7° | 0.1° |
| C04 | C03 | C02 | H021 | 179.3° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C04 | C05 | C07 | C06 | 179.2° | 179.7° |
| C04 | C05 | C07 | N13 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.8° | 0.5° |
| C05 | C04 | C03 | H031 | 179.9° | 179.9° |
| C04 | C05 | C06 | H061 | 179.2° | 180.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.6° | 0.3° |
| C03 | C02 | C01 | F25 | 179.5° | 180.0° |
| C05 | C07 | N13 | C14 | 140.2° | 93.5° |
| C05 | C07 | N13 | C18 | 47.0° | 86.5° |
| C07 | C05 | C06 | C01 | 180.0° | 179.8° |
| C07 | C05 | C06 | H061 | 0.0° | 0.2° |
| N13 | C07 | C05 | C06 | 0.8° | 0.2° |
| C07 | N13 | C14 | C18 | 173.1° | 180.0° |
| C07 | N13 | C14 | C15 | 139.1° | 135.3° |
| C07 | N13 | C18 | C19 | 20.6° | 13.3° |
| C07 | N13 | C18 | C17 | 158.2° | 166.5° |
| C07 | N13 | C14 | H142 | 100.1° | 105.1° |
| C07 | N13 | C14 | H141 | 18.3° | 15.7° |
| C05 | C06 | C01 | C02 | 0.2° | 0.5° |
| C05 | C06 | C01 | H061 | 180.0° | 179.6° |
| C05 | C06 | C01 | F25 | 179.8° | 179.8° |
| C02 | C01 | C06 | F25 | 180.0° | 179.7° |
| C01 | C02 | C03 | H031 | 179.3° | 179.9° |
| C02 | C01 | C06 | H061 | 179.8° | 179.9° |
| N13 | C14 | C15 | H142 | 120.8° | 119.6° |
| N13 | C14 | C15 | H141 | 120.8° | 119.6° |
| C14 | N13 | C18 | C19 | 152.5° | 166.7° |
| C14 | N13 | C18 | C17 | 28.7° | 13.5° |
| N13 | C14 | C15 | C16 | 40.4° | 63.3° |
| N13 | C14 | C15 | H151 | 161.6° | 56.5° |
| N13 | C14 | C15 | H152 | 80.7° | 176.9° |
| N13 | C14 | H142 | H141 | 117.6° | 120.8° |
| C15 | C14 | N13 | C18 | 47.8° | 44.7° |
| C14 | C15 | C16 | H151 | 121.2° | 119.9° |
| C14 | C15 | C16 | H152 | 121.1° | 119.9° |
| C14 | C15 | C16 | C17 | 13.7° | 51.5° |
| C14 | C15 | H151 | H152 | 116.3° | 120.4° |
| C15 | C14 | H142 | H141 | 117.6° | 120.8° |
| C14 | C15 | C16 | H161 | 106.9° | 171.7° |
| C14 | C15 | C16 | H162 | 134.4° | 68.8° |
| N13 | C18 | C19 | C17 | 178.9° | 179.8° |
| N13 | C18 | C19 | C20 | 179.1° | 179.6° |
| N13 | C18 | C17 | C16 | 1.2° | 0.5° |
| N13 | C18 | C17 | C22 | 178.4° | 179.6° |
| C18 | N13 | C14 | H142 | 73.0° | 74.9° |
| C18 | N13 | C14 | H141 | 168.6° | 164.2° |
| N13 | C18 | C19 | H191 | 0.9° | 0.3° |
| C06 | C01 | C02 | H021 | 179.5° | 179.8° |
| F25 | C01 | C02 | H021 | 0.5° | 0.0° |
| F25 | C01 | C06 | H061 | 0.2° | 0.2° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.1° | 0.1° |
| C19 | C18 | C17 | C16 | 179.9° | 179.7° |
| C19 | C18 | C17 | C22 | 0.5° | 0.2° |
| C18 | C19 | C20 | H201 | 178.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.2° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.1° | 0.0° |
| C19 | C20 | C21 | O23 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 5.4° | 20.7° |
| C18 | C17 | C16 | C22 | 179.6° | 179.9° |
| C18 | C17 | C22 | C21 | 0.4° | 0.1° |
| C18 | C17 | C22 | H221 | 179.6° | 179.8° |
| C18 | C17 | C16 | H161 | 126.1° | 140.9° |
| C18 | C17 | C16 | H162 | 115.2° | 99.6° |
| C17 | C18 | C19 | H191 | 179.7° | 179.9° |
| C15 | C16 | C17 | H161 | 120.7° | 120.2° |
| C15 | C16 | C17 | H162 | 120.7° | 120.3° |
| C15 | C16 | C17 | C22 | 174.9° | 159.3° |
| C16 | C15 | H151 | H152 | 116.3° | 120.2° |
| C16 | C15 | C14 | H142 | 80.3° | 56.3° |
| C16 | C15 | C14 | H141 | 161.2° | 177.1° |
| C15 | C16 | H161 | H162 | 117.9° | 119.5° |
| C20 | C21 | C22 | C17 | 0.4° | 0.0° |
| C20 | C21 | C22 | O23 | 178.8° | 180.0° |
| C20 | C21 | O23 | C24 | 0.2° | 0.1° |
| C20 | C21 | C22 | H221 | 179.6° | 180.0° |
| C21 | C20 | C19 | H191 | 178.9° | 180.0° |
| C16 | C17 | C22 | C21 | 180.0° | 179.8° |
| C17 | C16 | C15 | H151 | 134.9° | 68.4° |
| C17 | C16 | C15 | H152 | 107.4° | 171.3° |
| C16 | C17 | C22 | H221 | 0.0° | 0.2° |
| C17 | C16 | H161 | H162 | 118.0° | 119.5° |
| C17 | C22 | C21 | H221 | 180.0° | 180.0° |
| C17 | C22 | C21 | O23 | 179.2° | 180.0° |
| C22 | C17 | C16 | H161 | 54.2° | 39.1° |
| C22 | C17 | C16 | H162 | 64.4° | 80.4° |
| C22 | C21 | O23 | C24 | 178.9° | 179.9° |
| C22 | C21 | C20 | H201 | 178.9° | 179.9° |
| O23 | C21 | C20 | H201 | 0.1° | 0.1° |
| O23 | C21 | C22 | H221 | 0.8° | 0.0° |
| C21 | O23 | C24 | H241 | 180.0° | 60.1° |
| C21 | O23 | C24 | H242 | 60.0° | 180.0° |
| C21 | O23 | C24 | H243 | 60.0° | 60.0° |
| O23 | C24 | H241 | H242 | 120.0° | 119.9° |
| O23 | C24 | H241 | H243 | 120.0° | 120.1° |
| O23 | C24 | H242 | H243 | 120.0° | 120.1° |
| H151 | C15 | C14 | H142 | 40.8° | 176.2° |
| H151 | C15 | C14 | H141 | 77.6° | 63.0° |
| H151 | C15 | C16 | H161 | 14.2° | 51.8° |
| H151 | C15 | C16 | H162 | 104.5° | 171.3° |
| H152 | C15 | C14 | H142 | 158.5° | 63.5° |
| H152 | C15 | C14 | H141 | 40.1° | 57.3° |
| H152 | C15 | C16 | H161 | 131.9° | 68.4° |
| H152 | C15 | C16 | H162 | 13.2° | 51.1° |
| H201 | C20 | C19 | H191 | 1.0° | 0.1° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H021 | C02 | C03 | H031 | 0.7° | 0.0° |
| H122 | C12 | H123 | H121 | 120.0° | 120.0° |
| H122 | C12 | N11 | H111 | 58.5° | 120.0° |
| H123 | C12 | N11 | H111 | 61.5° | 120.0° |
| H121 | C12 | N11 | H111 | 178.5° | 0.0° |
