A1DFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| O01 | C02 | doub | 1.21Å | 1.20Å | |
| C02 | N05 | sing | 1.35Å | 1.42Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.35Å | Aromatic |
| N05 | C06 | sing | 1.40Å | 1.43Å | |
| C14 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| N16 | C11 | doub | 1.32Å | 1.28Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.46Å | |
| N10 | C09 | sing | 1.35Å | 1.44Å | |
| C07 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.52Å | |
| C09 | O17 | doub | 1.22Å | 1.19Å | |
| C08 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C03 | CL1 | sing | 1.80Å | 1.92Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | O01 | 123.3° | 120.0° |
| C03 | C02 | N05 | 112.7° | 120.0° |
| C02 | C03 | H032 | 109.6° | 109.5° |
| C02 | C03 | H031 | 109.6° | 109.5° |
| C02 | C03 | CL1 | 109.1° | 109.5° |
| O01 | C02 | N05 | 123.9° | 120.0° |
| C02 | N05 | C06 | 126.4° | 120.0° |
| C02 | N05 | H051 | 116.8° | 120.0° |
| C14 | C15 | N16 | 122.1° | 120.8° |
| C15 | C14 | C13 | 119.4° | 119.3° |
| C14 | C15 | H151 | 119.0° | 119.6° |
| C15 | C14 | H141 | 120.3° | 120.3° |
| C15 | N16 | C11 | 118.7° | 121.7° |
| N16 | C15 | H151 | 119.0° | 119.6° |
| N05 | C06 | C07 | 122.1° | 120.0° |
| N05 | C06 | C20 | 117.0° | 120.0° |
| C06 | N05 | H051 | 116.8° | 120.0° |
| C14 | C13 | C12 | 117.7° | 118.5° |
| C14 | C13 | H131 | 121.2° | 120.8° |
| C13 | C14 | H141 | 120.3° | 120.4° |
| N16 | C11 | C12 | 122.9° | 120.6° |
| N16 | C11 | N10 | 116.2° | 119.7° |
| C13 | C12 | C11 | 119.2° | 119.1° |
| C12 | C13 | H131 | 121.1° | 120.7° |
| C13 | C12 | H121 | 120.4° | 120.4° |
| C12 | C11 | N10 | 120.9° | 119.7° |
| C11 | C12 | H121 | 120.4° | 120.5° |
| C11 | N10 | C09 | 124.8° | 120.1° |
| C11 | N10 | H101 | 117.6° | 120.0° |
| N10 | C09 | C08 | 113.7° | 120.0° |
| N10 | C09 | O17 | 125.2° | 119.9° |
| C09 | N10 | H101 | 117.6° | 120.0° |
| C06 | C07 | C08 | 117.7° | 119.8° |
| C07 | C06 | C20 | 120.9° | 120.0° |
| C06 | C07 | H071 | 121.1° | 120.1° |
| C07 | C08 | C09 | 118.2° | 120.1° |
| C07 | C08 | C18 | 122.2° | 119.8° |
| C08 | C07 | H071 | 121.1° | 120.1° |
| C06 | C20 | C19 | 121.3° | 120.2° |
| C06 | C20 | H201 | 119.3° | 119.8° |
| C08 | C09 | O17 | 121.1° | 120.0° |
| C09 | C08 | C18 | 119.6° | 120.1° |
| C08 | C18 | C19 | 119.2° | 120.0° |
| C08 | C18 | H181 | 120.4° | 120.0° |
| C20 | C19 | C18 | 118.6° | 120.3° |
| C19 | C20 | H201 | 119.4° | 120.0° |
| C20 | C19 | H191 | 120.7° | 119.9° |
| C19 | C18 | H181 | 120.4° | 120.0° |
| C18 | C19 | H191 | 120.7° | 119.9° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H032 | C03 | CL1 | 109.6° | 109.5° |
| H031 | C03 | CL1 | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | O01 | N05 | 177.8° | 180.0° |
| C03 | C02 | N05 | C06 | 179.5° | 174.9° |
| C02 | C03 | H032 | H031 | 120.2° | 120.0° |
| C02 | C03 | H032 | CL1 | 119.7° | 120.0° |
| C02 | C03 | H031 | CL1 | 119.7° | 120.0° |
| C03 | C02 | N05 | H051 | 0.5° | 5.1° |
| O01 | C02 | N05 | C06 | 2.5° | 5.1° |
| O01 | C02 | C03 | H032 | 138.5° | 120.0° |
| O01 | C02 | C03 | H031 | 18.4° | 120.0° |
| O01 | C02 | N05 | H051 | 177.5° | 174.9° |
| O01 | C02 | C03 | CL1 | 101.5° | 0.0° |
| C02 | N05 | C06 | H051 | 180.0° | 180.0° |
| C02 | N05 | C06 | C07 | 16.4° | 33.1° |
| C02 | N05 | C06 | C20 | 162.5° | 146.9° |
| N05 | C02 | C03 | H032 | 43.5° | 60.0° |
| N05 | C02 | C03 | H031 | 163.6° | 60.0° |
| N05 | C02 | C03 | CL1 | 76.5° | 180.0° |
| C14 | C15 | N16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | N16 | C11 | 2.0° | 0.3° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H131 | 179.5° | 179.7° |
| N16 | C15 | C14 | C13 | 1.8° | 0.0° |
| C15 | N16 | C11 | C12 | 0.1° | 0.5° |
| C15 | N16 | C11 | N10 | 179.8° | 180.0° |
| N16 | C15 | C14 | H141 | 178.2° | 180.0° |
| N05 | C06 | C07 | C20 | 178.8° | 180.0° |
| N05 | C06 | C07 | C08 | 179.7° | 180.0° |
| N05 | C06 | C20 | C19 | 177.5° | 180.0° |
| N05 | C06 | C20 | H201 | 2.5° | 0.3° |
| N05 | C06 | C07 | H071 | 0.3° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 2.4° | 0.3° |
| C13 | C14 | C15 | H151 | 178.2° | 180.0° |
| C14 | C13 | C12 | H121 | 177.5° | 179.7° |
| N16 | C11 | C12 | C13 | 2.3° | 0.5° |
| N16 | C11 | C12 | N10 | 179.7° | 179.4° |
| N16 | C11 | N10 | C09 | 150.1° | 4.7° |
| C11 | N16 | C15 | H151 | 178.0° | 179.8° |
| N16 | C11 | C12 | H121 | 177.7° | 179.4° |
| N16 | C11 | N10 | H101 | 29.9° | 175.2° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 177.9° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C12 | C11 | N10 | C09 | 30.2° | 174.7° |
| C11 | C12 | C13 | H131 | 177.5° | 179.9° |
| C12 | C11 | N10 | H101 | 149.8° | 5.3° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | C08 | 178.5° | 174.9° |
| C11 | N10 | C09 | O17 | 0.0° | 5.0° |
| N10 | C11 | C12 | H121 | 2.1° | 0.0° |
| N10 | C09 | C08 | C07 | 37.7° | 180.0° |
| N10 | C09 | C08 | O17 | 178.6° | 179.9° |
| N10 | C09 | C08 | C18 | 140.6° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 179.0° | 180.0° |
| C06 | C07 | C08 | C18 | 2.8° | 0.0° |
| C07 | C06 | C20 | C19 | 1.4° | 0.0° |
| C07 | C06 | C20 | H201 | 178.6° | 179.7° |
| C07 | C06 | N05 | H051 | 163.6° | 146.8° |
| C08 | C07 | C06 | C20 | 1.5° | 0.0° |
| C07 | C08 | C09 | C18 | 178.3° | 180.0° |
| C07 | C08 | C09 | O17 | 143.8° | 0.1° |
| C07 | C08 | C18 | C19 | 1.1° | 0.0° |
| C07 | C08 | C18 | H181 | 178.9° | 180.0° |
| C06 | C20 | C19 | H201 | 180.0° | 179.7° |
| C06 | C20 | C19 | C18 | 3.0° | 0.0° |
| C20 | C06 | C07 | H071 | 178.5° | 180.0° |
| C06 | C20 | C19 | H191 | 177.0° | 179.7° |
| C20 | C06 | N05 | H051 | 17.5° | 33.2° |
| C09 | C08 | C18 | C19 | 179.3° | 180.0° |
| C09 | C08 | C07 | H071 | 0.9° | 0.0° |
| C09 | C08 | C18 | H181 | 0.7° | 0.1° |
| C08 | C09 | N10 | H101 | 1.5° | 5.1° |
| O17 | C09 | C08 | C18 | 38.0° | 179.9° |
| O17 | C09 | N10 | H101 | 180.0° | 175.0° |
| C08 | C18 | C19 | C20 | 1.8° | 0.0° |
| C08 | C18 | C19 | H181 | 180.0° | 179.9° |
| C18 | C08 | C07 | H071 | 177.3° | 180.0° |
| C08 | C18 | C19 | H191 | 178.2° | 179.7° |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C20 | C19 | C18 | H181 | 178.2° | 180.0° |
| C18 | C19 | C20 | H201 | 177.0° | 179.7° |
| H131 | C13 | C12 | H121 | 2.5° | 0.0° |
| H131 | C13 | C14 | H141 | 0.5° | 0.3° |
| H151 | C15 | C14 | H141 | 1.7° | 0.0° |
| H201 | C20 | C19 | H191 | 3.0° | 0.0° |
| H032 | C03 | H031 | CL1 | 120.2° | 119.9° |
| H181 | C18 | C19 | H191 | 1.8° | 0.4° |
