A1DFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O01 | C02 | doub | 1.21Å | 1.21Å | |
| C02 | N05 | sing | 1.35Å | 1.44Å | |
| C15 | O14 | sing | 1.43Å | 1.40Å | |
| N05 | C06 | sing | 1.40Å | 1.44Å | |
| O14 | C13 | sing | 1.36Å | 1.42Å | |
| C16 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.43Å | |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.43Å | |
| C09 | C08 | sing | 1.48Å | 1.50Å | |
| C09 | O19 | doub | 1.22Å | 1.18Å | |
| C08 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C03 | CL1 | sing | 1.80Å | 1.87Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | O01 | 121.9° | 120.0° |
| C03 | C02 | N05 | 114.2° | 120.0° |
| C02 | C03 | H1 | 109.7° | 109.5° |
| C02 | C03 | H032 | 109.7° | 109.5° |
| C02 | C03 | CL1 | 108.6° | 109.5° |
| O01 | C02 | N05 | 123.9° | 120.0° |
| C02 | N05 | C06 | 125.2° | 120.0° |
| C02 | N05 | H051 | 117.4° | 120.0° |
| C15 | O14 | C13 | 120.3° | 117.0° |
| O14 | C15 | H151 | 109.5° | 109.5° |
| O14 | C15 | H153 | 109.5° | 109.5° |
| O14 | C15 | H152 | 109.4° | 109.5° |
| N05 | C06 | C07 | 124.2° | 120.0° |
| N05 | C06 | C22 | 116.3° | 120.0° |
| C06 | N05 | H051 | 117.4° | 120.0° |
| O14 | C13 | C16 | 125.1° | 120.0° |
| O14 | C13 | C12 | 115.6° | 120.0° |
| C13 | C16 | C17 | 120.3° | 120.1° |
| C16 | C13 | C12 | 119.3° | 120.0° |
| C13 | C16 | H161 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C13 | C12 | C11 | 121.1° | 119.9° |
| C13 | C12 | H121 | 119.4° | 120.0° |
| C17 | C18 | C11 | 119.2° | 120.0° |
| C18 | C17 | H171 | 120.1° | 119.9° |
| C17 | C18 | H181 | 120.3° | 120.0° |
| C12 | C11 | C18 | 120.3° | 119.9° |
| C12 | C11 | N10 | 117.0° | 120.0° |
| C11 | C12 | H121 | 119.5° | 120.1° |
| C18 | C11 | N10 | 122.7° | 120.0° |
| C11 | C18 | H181 | 120.4° | 120.0° |
| C11 | N10 | C09 | 123.9° | 120.0° |
| C11 | N10 | H101 | 118.1° | 120.0° |
| C06 | C07 | C08 | 117.2° | 119.7° |
| C07 | C06 | C22 | 119.5° | 120.1° |
| C06 | C07 | H071 | 121.4° | 120.1° |
| C07 | C08 | C09 | 114.7° | 120.1° |
| C07 | C08 | C20 | 123.6° | 119.8° |
| C08 | C07 | H071 | 121.4° | 120.1° |
| C06 | C22 | C21 | 122.2° | 120.2° |
| C06 | C22 | H221 | 118.9° | 120.0° |
| N10 | C09 | C08 | 111.2° | 120.0° |
| N10 | C09 | O19 | 126.2° | 120.0° |
| C09 | N10 | H101 | 118.1° | 120.0° |
| C08 | C09 | O19 | 122.5° | 120.0° |
| C09 | C08 | C20 | 121.8° | 120.0° |
| C08 | C20 | C21 | 118.5° | 120.0° |
| C08 | C20 | H201 | 120.8° | 120.1° |
| C22 | C21 | C20 | 119.0° | 120.2° |
| C22 | C21 | H211 | 120.5° | 119.9° |
| C21 | C22 | H221 | 118.9° | 119.8° |
| C21 | C20 | H201 | 120.8° | 120.0° |
| C20 | C21 | H211 | 120.5° | 119.9° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H1 | C03 | H032 | 109.4° | 109.5° |
| H1 | C03 | CL1 | 109.7° | 109.5° |
| H032 | C03 | CL1 | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | O01 | N05 | 179.0° | 179.9° |
| C03 | C02 | N05 | C06 | 179.0° | 175.4° |
| C02 | C03 | H1 | H032 | 120.4° | 120.0° |
| C02 | C03 | H1 | CL1 | 119.3° | 120.0° |
| C02 | C03 | H032 | CL1 | 119.2° | 120.0° |
| C03 | C02 | N05 | H051 | 1.0° | 4.6° |
| O01 | C02 | N05 | C06 | 0.1° | 4.7° |
| O01 | C02 | C03 | H1 | 130.3° | 120.0° |
| O01 | C02 | C03 | H032 | 10.1° | 120.0° |
| O01 | C02 | N05 | H051 | 179.9° | 175.4° |
| O01 | C02 | C03 | CL1 | 109.8° | 0.0° |
| C02 | N05 | C06 | H051 | 180.0° | 180.0° |
| C02 | N05 | C06 | C07 | 20.4° | 35.6° |
| C02 | N05 | C06 | C22 | 160.0° | 144.5° |
| N05 | C02 | C03 | H1 | 48.8° | 60.1° |
| N05 | C02 | C03 | H032 | 169.1° | 59.9° |
| N05 | C02 | C03 | CL1 | 71.1° | 179.9° |
| C15 | O14 | C13 | C16 | 32.3° | 0.3° |
| C15 | O14 | C13 | C12 | 150.5° | 180.0° |
| O14 | C15 | H151 | H153 | 120.0° | 120.0° |
| O14 | C15 | H151 | H152 | 120.0° | 120.0° |
| O14 | C15 | H153 | H152 | 120.0° | 120.0° |
| N05 | C06 | C07 | C22 | 179.6° | 179.9° |
| N05 | C06 | C07 | C08 | 178.8° | 179.8° |
| N05 | C06 | C22 | C21 | 178.0° | 179.9° |
| N05 | C06 | C22 | H221 | 2.0° | 0.0° |
| N05 | C06 | C07 | H071 | 1.1° | 0.1° |
| O14 | C13 | C16 | C12 | 177.1° | 179.7° |
| O14 | C13 | C16 | C17 | 177.5° | 179.7° |
| O14 | C13 | C12 | C11 | 177.8° | 179.7° |
| C13 | O14 | C15 | H151 | 180.0° | 60.0° |
| C13 | O14 | C15 | H153 | 60.0° | 60.0° |
| C13 | O14 | C15 | H152 | 60.0° | 180.0° |
| O14 | C13 | C12 | H121 | 2.2° | 0.4° |
| O14 | C13 | C16 | H161 | 2.5° | 0.3° |
| C13 | C16 | C17 | H161 | 180.0° | 180.0° |
| C13 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C16 | C17 | H171 | 178.9° | 180.0° |
| C16 | C13 | C12 | H121 | 179.6° | 180.0° |
| C17 | C16 | C13 | C12 | 0.4° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C11 | 2.6° | 0.0° |
| C16 | C17 | C18 | H181 | 177.4° | 180.0° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C18 | 1.1° | 0.0° |
| C13 | C12 | C11 | N10 | 178.7° | 180.0° |
| C12 | C13 | C16 | H161 | 179.6° | 180.0° |
| C17 | C18 | C11 | C12 | 2.6° | 0.1° |
| C17 | C18 | C11 | H181 | 180.0° | 179.9° |
| C17 | C18 | C11 | N10 | 179.9° | 180.0° |
| C18 | C17 | C16 | H161 | 178.9° | 180.0° |
| C12 | C11 | C18 | N10 | 177.5° | 179.9° |
| C12 | C11 | N10 | C09 | 149.8° | 33.5° |
| C12 | C11 | C18 | H181 | 177.4° | 180.0° |
| C12 | C11 | N10 | H101 | 30.2° | 146.5° |
| C18 | C11 | N10 | C09 | 32.7° | 146.6° |
| C11 | C18 | C17 | H171 | 177.5° | 180.0° |
| C18 | C11 | C12 | H121 | 178.9° | 179.9° |
| C18 | C11 | N10 | H101 | 147.3° | 33.5° |
| C11 | N10 | C09 | H101 | 180.0° | 179.9° |
| C11 | N10 | C09 | C08 | 177.4° | 174.9° |
| C11 | N10 | C09 | O19 | 6.8° | 5.2° |
| N10 | C11 | C12 | H121 | 1.3° | 0.0° |
| N10 | C11 | C18 | H181 | 0.1° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 178.8° | 179.9° |
| C06 | C07 | C08 | C20 | 0.6° | 0.4° |
| C07 | C06 | C22 | C21 | 2.4° | 0.1° |
| C07 | C06 | C22 | H221 | 177.6° | 179.9° |
| C07 | C06 | N05 | H051 | 159.6° | 144.4° |
| C08 | C07 | C06 | C22 | 1.5° | 0.1° |
| C07 | C08 | C09 | N10 | 50.7° | 180.0° |
| C07 | C08 | C09 | C20 | 179.4° | 179.5° |
| C07 | C08 | C09 | O19 | 133.3° | 0.1° |
| C07 | C08 | C20 | C21 | 0.3° | 0.5° |
| C07 | C08 | C20 | H201 | 179.7° | 179.8° |
| C06 | C22 | C21 | H221 | 180.0° | 179.9° |
| C06 | C22 | C21 | C20 | 2.1° | 0.1° |
| C06 | C22 | C21 | H211 | 177.9° | 180.0° |
| C22 | C06 | C07 | H071 | 178.5° | 180.0° |
| C22 | C06 | N05 | H051 | 20.0° | 35.5° |
| N10 | C09 | C08 | O19 | 176.0° | 179.9° |
| N10 | C09 | C08 | C20 | 128.7° | 0.5° |
| C09 | C08 | C20 | C21 | 179.0° | 180.0° |
| C09 | C08 | C20 | H201 | 1.0° | 0.3° |
| C09 | C08 | C07 | H071 | 1.2° | 0.2° |
| C08 | C09 | N10 | H101 | 2.6° | 5.0° |
| O19 | C09 | C08 | C20 | 47.3° | 179.5° |
| O19 | C09 | N10 | H101 | 173.2° | 174.9° |
| C08 | C20 | C21 | C22 | 1.0° | 0.2° |
| C08 | C20 | C21 | H201 | 180.0° | 179.8° |
| C08 | C20 | C21 | H211 | 179.0° | 179.7° |
| C20 | C08 | C07 | H071 | 179.5° | 179.7° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 179.0° | 180.0° |
| C20 | C21 | C22 | H221 | 177.9° | 180.0° |
| H151 | C15 | H153 | H152 | 120.0° | 120.0° |
| H171 | C17 | C16 | H161 | 1.1° | 0.0° |
| H171 | C17 | C18 | H181 | 2.6° | 0.0° |
| H201 | C20 | C21 | H211 | 1.0° | 0.0° |
| H211 | C21 | C22 | H221 | 2.1° | 0.1° |
| H1 | C03 | H032 | CL1 | 120.4° | 120.0° |
