A1DFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| O03 | C02 | sing | 1.35Å | 1.26Å | |
| C04 | C02 | sing | 1.48Å | 1.53Å | |
| C05 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.37Å | 1.38Å | |
| C11 | C10 | sing | 1.40Å | 1.45Å | |
| O12 | C11 | doub | 1.22Å | 1.21Å | |
| N13 | C11 | sing | 1.35Å | 1.48Å | |
| N14 | N13 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| O20 | C19 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.47Å | |
| C21 | C15 | sing | 1.41Å | 1.45Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | C21 | sing | 1.51Å | 1.47Å | |
| C25 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| N26 | C25 | sing | 1.38Å | 1.41Å | |
| C09 | C08 | sing | 1.48Å | 1.48Å | |
| C27 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N26 | sing | 1.37Å | 1.41Å | |
| N13 | C25 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | O20 | sing | 1.35Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 125.7° | 120.0° |
| O01 | C02 | C04 | 116.2° | 120.0° |
| O03 | C02 | C04 | 118.0° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 121.5° | 120.1° |
| C02 | C04 | C27 | 120.4° | 120.1° |
| C04 | C05 | C06 | 120.2° | 120.1° |
| C05 | C04 | C27 | 118.1° | 119.8° |
| C04 | C05 | H051 | 119.9° | 119.9° |
| C05 | C06 | C07 | 120.9° | 120.3° |
| C06 | C05 | H051 | 119.9° | 119.9° |
| C05 | C06 | H061 | 119.6° | 119.8° |
| C06 | C07 | C08 | 119.5° | 120.2° |
| C07 | C06 | H061 | 119.5° | 119.9° |
| C06 | C07 | H071 | 120.2° | 119.9° |
| C07 | C08 | C09 | 119.9° | 120.1° |
| C07 | C08 | C27 | 118.7° | 119.8° |
| C08 | C07 | H071 | 120.3° | 119.9° |
| C09 | C10 | C11 | 123.5° | 119.8° |
| C10 | C09 | C08 | 125.1° | 120.2° |
| C10 | C09 | N26 | 119.3° | 119.6° |
| C09 | C10 | H101 | 118.2° | 120.1° |
| C10 | C11 | O12 | 126.3° | 120.0° |
| C10 | C11 | N13 | 114.2° | 120.1° |
| C11 | C10 | H101 | 118.2° | 120.1° |
| O12 | C11 | N13 | 119.5° | 119.9° |
| C11 | N13 | N14 | 126.6° | 131.9° |
| C11 | N13 | C25 | 122.4° | 120.2° |
| N13 | N14 | C15 | 105.0° | 108.4° |
| N14 | N13 | C25 | 111.0° | 107.9° |
| N14 | C15 | C16 | 118.7° | 125.9° |
| N14 | C15 | C21 | 112.2° | 108.2° |
| C16 | C17 | C18 | 107.2° | 106.8° |
| C17 | C16 | C15 | 134.3° | 125.9° |
| C17 | C16 | O20 | 109.2° | 108.2° |
| C16 | C17 | H171 | 126.4° | 126.6° |
| C17 | C18 | C19 | 105.5° | 107.0° |
| C18 | C17 | H171 | 126.4° | 126.6° |
| C17 | C18 | H181 | 127.2° | 126.5° |
| C18 | C19 | O20 | 111.9° | 108.7° |
| C19 | C18 | H181 | 127.3° | 126.5° |
| C18 | C19 | H191 | 124.0° | 125.7° |
| C19 | O20 | C16 | 106.2° | 109.4° |
| O20 | C19 | H191 | 124.1° | 125.6° |
| C16 | C15 | C21 | 129.1° | 125.9° |
| C15 | C16 | O20 | 116.5° | 125.9° |
| C15 | C21 | C22 | 131.1° | 126.1° |
| C15 | C21 | C25 | 102.8° | 107.8° |
| C22 | C23 | C24 | 60.2° | 60.0° |
| C23 | C22 | C21 | 129.2° | 117.5° |
| C23 | C22 | C24 | 59.0° | 60.0° |
| C23 | C22 | H221 | 110.9° | 117.5° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| C23 | C24 | C22 | 60.8° | 60.0° |
| C23 | C24 | H241 | 119.9° | 117.5° |
| C23 | C24 | H242 | 119.9° | 117.5° |
| C24 | C23 | H231 | 120.0° | 117.5° |
| C24 | C23 | H232 | 120.0° | 117.5° |
| C22 | C21 | C25 | 126.1° | 126.1° |
| C21 | C22 | C24 | 124.7° | 117.5° |
| C21 | C22 | H221 | 111.9° | 115.6° |
| C21 | C25 | N26 | 132.4° | 132.0° |
| C21 | C25 | N13 | 108.9° | 107.7° |
| C25 | N26 | C09 | 121.9° | 120.0° |
| N26 | C25 | N13 | 118.7° | 120.3° |
| C25 | N26 | H261 | 119.0° | 120.0° |
| C09 | C08 | C27 | 121.4° | 120.1° |
| C08 | C09 | N26 | 115.6° | 120.2° |
| C08 | C27 | C04 | 122.6° | 119.7° |
| C08 | C27 | H271 | 118.7° | 120.2° |
| C04 | C27 | H271 | 118.7° | 120.1° |
| C09 | N26 | H261 | 119.1° | 120.0° |
| C24 | C22 | H221 | 111.1° | 117.5° |
| C22 | C24 | H241 | 119.9° | 117.5° |
| C22 | C24 | H242 | 119.9° | 117.5° |
| H241 | C24 | H242 | 109.5° | 115.5° |
| H231 | C23 | H232 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.6° | 179.9° |
| O01 | C02 | C04 | C05 | 17.4° | 179.7° |
| O01 | C02 | C04 | C27 | 163.8° | 0.1° |
| O01 | C02 | O03 | H1 | 0.0° | 0.1° |
| O03 | C02 | C04 | C05 | 163.0° | 0.2° |
| O03 | C02 | C04 | C27 | 15.8° | 180.0° |
| C02 | C04 | C05 | C27 | 178.8° | 179.8° |
| C02 | C04 | C05 | C06 | 179.6° | 180.0° |
| C02 | C04 | C27 | C08 | 180.0° | 179.8° |
| C02 | C04 | C05 | H051 | 0.4° | 0.0° |
| C02 | C04 | C27 | H271 | 0.0° | 0.1° |
| C04 | C02 | O03 | H1 | 179.6° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C04 | C27 | C08 | 1.2° | 0.4° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C05 | C04 | C27 | H271 | 178.8° | 179.7° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | C27 | 0.8° | 0.2° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 179.1° | 180.0° |
| C06 | C07 | C08 | C27 | 0.3° | 0.2° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C07 | C08 | C09 | C10 | 173.0° | 180.0° |
| C07 | C08 | C09 | C27 | 178.8° | 179.8° |
| C07 | C08 | C27 | C04 | 0.9° | 0.4° |
| C07 | C08 | C09 | N26 | 8.1° | 0.1° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C07 | C08 | C27 | H271 | 179.1° | 179.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | O12 | 179.4° | 180.0° |
| C09 | C10 | C11 | N13 | 1.0° | 0.0° |
| C10 | C09 | N26 | C25 | 0.3° | 0.5° |
| C10 | C09 | C08 | N26 | 178.8° | 180.0° |
| C10 | C09 | C08 | C27 | 8.2° | 0.2° |
| C10 | C09 | N26 | H261 | 179.7° | 180.0° |
| C10 | C11 | O12 | N13 | 179.5° | 180.0° |
| C10 | C11 | N13 | N14 | 179.5° | 180.0° |
| C11 | C10 | C09 | C08 | 179.8° | 179.7° |
| C11 | C10 | C09 | N26 | 1.0° | 0.3° |
| C10 | C11 | N13 | C25 | 0.4° | 0.0° |
| O12 | C11 | N13 | N14 | 0.1° | 0.0° |
| O12 | C11 | N13 | C25 | 179.9° | 180.0° |
| O12 | C11 | C10 | H101 | 0.6° | 0.3° |
| C11 | N13 | N14 | C25 | 179.9° | 180.0° |
| C11 | N13 | N14 | C15 | 179.9° | 180.0° |
| C11 | N13 | C25 | C21 | 179.5° | 180.0° |
| C11 | N13 | C25 | N26 | 0.3° | 0.3° |
| N13 | C11 | C10 | H101 | 179.0° | 179.7° |
| N13 | N14 | C15 | C16 | 179.4° | 180.0° |
| N13 | N14 | C15 | C21 | 0.6° | 0.1° |
| N14 | N13 | C25 | C21 | 0.6° | 0.0° |
| N14 | N13 | C25 | N26 | 179.8° | 179.7° |
| N14 | C15 | C16 | C17 | 172.1° | 39.4° |
| N14 | C15 | C16 | C21 | 178.6° | 180.0° |
| N14 | C15 | C21 | C22 | 179.3° | 179.9° |
| N14 | C15 | C21 | C25 | 0.9° | 0.1° |
| C15 | N14 | N13 | C25 | 0.0° | 0.0° |
| N14 | C15 | C16 | O20 | 8.3° | 140.5° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C16 | O20 | C19 | 0.3° | 0.4° |
| C17 | C16 | C15 | O20 | 179.6° | 179.9° |
| C17 | C16 | C15 | C21 | 9.3° | 140.6° |
| C16 | C17 | C18 | H181 | 179.4° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | O20 | 0.4° | 0.2° |
| C18 | C17 | C16 | C15 | 179.9° | 179.8° |
| C18 | C17 | C16 | O20 | 0.5° | 0.3° |
| C17 | C18 | C19 | H191 | 179.7° | 180.0° |
| C18 | C19 | O20 | H191 | 180.0° | 179.7° |
| C18 | C19 | O20 | C16 | 0.0° | 0.4° |
| C19 | C18 | C17 | H171 | 179.4° | 179.7° |
| C19 | O20 | C16 | C15 | 180.0° | 179.6° |
| O20 | C19 | C18 | H181 | 179.6° | 179.7° |
| C16 | C15 | C21 | C22 | 2.0° | 0.0° |
| C16 | C15 | C21 | C25 | 179.6° | 180.0° |
| C15 | C16 | C17 | H171 | 0.2° | 0.1° |
| C15 | C21 | C22 | C23 | 167.8° | 133.0° |
| C15 | C21 | C22 | C25 | 178.1° | 180.0° |
| C15 | C21 | C25 | N26 | 180.0° | 179.7° |
| C15 | C21 | C25 | N13 | 0.9° | 0.0° |
| C21 | C15 | C16 | O20 | 170.3° | 39.5° |
| C15 | C21 | C22 | C24 | 91.9° | 64.4° |
| C15 | C21 | C22 | H221 | 46.6° | 81.3° |
| C22 | C23 | C24 | H231 | 109.5° | 107.5° |
| C22 | C23 | C24 | H232 | 109.6° | 107.5° |
| C23 | C22 | C21 | C24 | 75.9° | 68.6° |
| C23 | C22 | C21 | H221 | 145.6° | 145.7° |
| C23 | C22 | C21 | C25 | 10.3° | 47.1° |
| C23 | C22 | C24 | H221 | 102.4° | 107.5° |
| C22 | C23 | C24 | H241 | 109.7° | 107.5° |
| C22 | C23 | C24 | H242 | 109.7° | 107.5° |
| C22 | C23 | H231 | H232 | 144.6° | 145.7° |
| C23 | C24 | H241 | H242 | 144.3° | 145.8° |
| C24 | C23 | H231 | H232 | 144.6° | 145.6° |
| C22 | C21 | C25 | N26 | 1.5° | 0.3° |
| C22 | C21 | C25 | N13 | 179.4° | 180.0° |
| C21 | C22 | C24 | H221 | 138.8° | 145.1° |
| C21 | C22 | C24 | H241 | 131.5° | 0.1° |
| C21 | C22 | C24 | H242 | 9.1° | 145.0° |
| C21 | C22 | C23 | H231 | 139.0° | 145.0° |
| C21 | C22 | C23 | H232 | 1.9° | 0.0° |
| C21 | C25 | N26 | N13 | 179.0° | 179.6° |
| C21 | C25 | N26 | C09 | 179.4° | 179.8° |
| C25 | C21 | C22 | C24 | 86.2° | 115.6° |
| C25 | C21 | C22 | H221 | 135.3° | 98.6° |
| C21 | C25 | N26 | H261 | 0.6° | 0.3° |
| C25 | N26 | C09 | C08 | 179.2° | 179.4° |
| C25 | N26 | C09 | H261 | 180.0° | 179.5° |
| C09 | C08 | C27 | C04 | 179.8° | 179.8° |
| C08 | C09 | C10 | H101 | 0.2° | 0.1° |
| C09 | C08 | C07 | H071 | 0.8° | 0.0° |
| C09 | C08 | C27 | H271 | 0.2° | 0.1° |
| C08 | C09 | N26 | H261 | 0.8° | 0.1° |
| C08 | C27 | C04 | H271 | 180.0° | 179.8° |
| C27 | C08 | C09 | N26 | 170.7° | 179.7° |
| C27 | C08 | C07 | H071 | 179.7° | 179.8° |
| C27 | C04 | C05 | H051 | 179.2° | 179.8° |
| C09 | N26 | C25 | N13 | 0.4° | 0.5° |
| N26 | C09 | C10 | H101 | 179.0° | 180.0° |
| N13 | C25 | N26 | H261 | 179.6° | 180.0° |
| O20 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | O20 | C19 | H191 | 180.0° | 179.8° |
| C22 | C24 | H241 | H242 | 144.3° | 145.6° |
| H171 | C17 | C18 | H181 | 0.6° | 0.3° |
| H221 | C22 | C24 | H241 | 7.3° | 145.0° |
| H221 | C22 | C24 | H242 | 147.9° | 0.1° |
| H221 | C22 | C23 | H231 | 6.9° | 0.0° |
| H221 | C22 | C23 | H232 | 147.8° | 145.1° |
| H241 | C24 | C23 | H231 | 0.2° | 145.0° |
| H241 | C24 | C23 | H232 | 140.8° | 0.1° |
| H242 | C24 | C23 | H231 | 140.8° | 0.0° |
| H242 | C24 | C23 | H232 | 0.1° | 145.0° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.0° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
