A1CFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.43Å | |
| C02 | C03 | sing | 1.51Å | 1.56Å | |
| O04 | C03 | doub | 1.21Å | 1.28Å | |
| C03 | N05 | sing | 1.35Å | 1.35Å | |
| N05 | C06 | sing | 1.47Å | 1.43Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| C08 | O09 | sing | 1.43Å | 1.43Å | |
| C06 | C15 | sing | 1.51Å | 1.46Å | |
| O09 | C10 | sing | 1.36Å | 1.39Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N01 | H12 | sing | 1.01Å | 1.00Å | |
| N01 | H13 | sing | 1.01Å | 1.00Å | |
| N05 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 118.6° | 109.4° |
| N01 | C02 | H2 | 107.2° | 109.5° |
| N01 | C02 | H3 | 107.1° | 109.5° |
| C02 | N01 | H12 | 109.5° | 111.0° |
| C02 | N01 | H13 | 109.5° | 110.9° |
| C02 | C03 | O04 | 116.7° | 120.0° |
| C02 | C03 | N05 | 125.9° | 120.0° |
| C03 | C02 | H2 | 107.1° | 109.4° |
| C03 | C02 | H3 | 107.1° | 109.4° |
| O04 | C03 | N05 | 117.4° | 120.0° |
| C03 | N05 | C06 | 130.4° | 120.0° |
| C03 | N05 | H15 | 114.8° | 120.0° |
| N05 | C06 | C07 | 109.9° | 109.4° |
| N05 | C06 | C15 | 109.4° | 109.4° |
| N05 | C06 | H4 | 108.9° | 109.5° |
| C06 | N05 | H15 | 114.8° | 120.0° |
| C08 | C07 | C06 | 115.0° | 108.3° |
| C07 | C08 | O09 | 115.3° | 108.4° |
| C08 | C07 | H5 | 108.1° | 109.7° |
| C08 | C07 | H6 | 108.1° | 109.8° |
| C07 | C08 | H7 | 108.0° | 109.7° |
| C07 | C08 | H8 | 108.0° | 109.7° |
| C07 | C06 | C15 | 112.9° | 109.7° |
| C07 | C06 | H4 | 107.2° | 109.4° |
| C06 | C07 | H5 | 108.1° | 109.7° |
| C06 | C07 | H6 | 108.1° | 109.7° |
| C08 | O09 | C10 | 113.8° | 117.8° |
| O09 | C08 | H7 | 108.0° | 109.7° |
| O09 | C08 | H8 | 108.0° | 109.7° |
| C06 | C15 | C10 | 123.2° | 121.4° |
| C06 | C15 | C14 | 120.7° | 118.7° |
| C15 | C06 | H4 | 108.5° | 109.4° |
| O09 | C10 | C15 | 121.0° | 121.9° |
| O09 | C10 | C11 | 116.0° | 118.5° |
| C10 | C15 | C14 | 116.1° | 119.9° |
| C15 | C10 | C11 | 123.0° | 119.7° |
| C15 | C14 | C13 | 122.3° | 120.3° |
| C15 | C14 | H11 | 118.8° | 119.9° |
| C10 | C11 | C12 | 118.9° | 120.2° |
| C10 | C11 | H9 | 120.5° | 119.9° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C13 | C14 | H11 | 118.8° | 119.8° |
| C11 | C12 | C13 | 119.6° | 119.9° |
| C12 | C11 | H9 | 120.6° | 119.9° |
| C11 | C12 | H10 | 120.2° | 120.1° |
| C12 | C13 | H1 | 120.0° | 120.0° |
| C13 | C12 | H10 | 120.2° | 120.0° |
| H2 | C02 | H3 | 109.5° | 109.5° |
| H5 | C07 | H6 | 109.4° | 109.7° |
| H7 | C08 | H8 | 109.4° | 109.6° |
| H12 | N01 | H13 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H2 | 121.3° | 120.0° |
| N01 | C02 | C03 | H3 | 121.3° | 120.0° |
| N01 | C02 | C03 | O04 | 13.1° | 0.0° |
| N01 | C02 | C03 | N05 | 167.2° | 180.0° |
| N01 | C02 | H2 | H3 | 115.8° | 120.1° |
| C02 | N01 | H12 | H13 | 120.0° | 123.9° |
| C02 | C03 | O04 | N05 | 179.7° | 180.0° |
| C02 | C03 | N05 | C06 | 179.2° | 180.0° |
| C03 | C02 | H2 | H3 | 115.9° | 119.9° |
| C03 | C02 | N01 | H12 | 180.0° | 56.1° |
| C03 | C02 | N01 | H13 | 60.0° | 180.0° |
| C02 | C03 | N05 | H15 | 0.8° | 0.1° |
| O04 | C03 | N05 | C06 | 0.5° | 0.1° |
| O04 | C03 | C02 | H2 | 134.4° | 120.0° |
| O04 | C03 | C02 | H3 | 108.2° | 120.0° |
| O04 | C03 | N05 | H15 | 179.6° | 180.0° |
| C03 | N05 | C06 | H15 | 180.0° | 179.9° |
| C03 | N05 | C06 | C07 | 70.6° | 154.8° |
| C03 | N05 | C06 | C15 | 164.9° | 85.0° |
| N05 | C03 | C02 | H2 | 45.9° | 60.0° |
| N05 | C03 | C02 | H3 | 71.5° | 60.0° |
| C03 | N05 | C06 | H4 | 46.5° | 34.8° |
| N05 | C06 | C07 | C08 | 120.5° | 168.3° |
| N05 | C06 | C07 | C15 | 122.4° | 120.0° |
| N05 | C06 | C07 | H4 | 118.1° | 119.9° |
| N05 | C06 | C15 | H4 | 118.6° | 119.9° |
| N05 | C06 | C15 | C10 | 102.8° | 138.0° |
| N05 | C06 | C15 | C14 | 73.3° | 42.1° |
| N05 | C06 | C07 | H5 | 118.7° | 48.5° |
| N05 | C06 | C07 | H6 | 0.4° | 72.0° |
| C08 | C07 | C06 | H5 | 120.8° | 119.7° |
| C08 | C07 | C06 | H6 | 120.8° | 119.7° |
| C07 | C08 | O09 | H7 | 120.9° | 119.7° |
| C07 | C08 | O09 | H8 | 120.9° | 119.8° |
| C08 | C07 | C06 | C15 | 2.0° | 48.2° |
| C07 | C08 | O09 | C10 | 50.4° | 49.2° |
| C08 | C07 | C06 | H4 | 121.4° | 71.8° |
| C08 | C07 | H5 | H6 | 117.5° | 120.6° |
| C07 | C08 | H7 | H8 | 117.3° | 120.5° |
| C06 | C07 | C08 | O09 | 32.1° | 64.7° |
| C07 | C06 | C15 | H4 | 118.6° | 120.1° |
| C07 | C06 | C15 | C10 | 20.0° | 18.0° |
| C07 | C06 | C15 | C14 | 164.0° | 162.2° |
| C06 | C07 | H5 | H6 | 117.4° | 120.5° |
| C06 | C07 | C08 | H7 | 153.0° | 175.6° |
| C06 | C07 | C08 | H8 | 88.8° | 55.1° |
| C07 | C06 | N05 | H15 | 109.4° | 25.1° |
| C08 | O09 | C10 | C15 | 33.7° | 17.4° |
| C08 | O09 | C10 | C11 | 145.4° | 162.9° |
| O09 | C08 | C07 | H5 | 152.9° | 55.0° |
| O09 | C08 | C07 | H6 | 88.7° | 175.6° |
| O09 | C08 | H7 | H8 | 117.3° | 120.5° |
| C06 | C15 | C10 | O09 | 2.8° | 0.8° |
| C06 | C15 | C10 | C14 | 176.2° | 179.8° |
| C06 | C15 | C10 | C11 | 178.1° | 179.6° |
| C06 | C15 | C14 | C13 | 178.0° | 179.6° |
| C15 | C06 | C07 | H5 | 118.8° | 71.5° |
| C15 | C06 | C07 | H6 | 122.8° | 168.0° |
| C06 | C15 | C14 | H11 | 1.9° | 0.4° |
| C15 | C06 | N05 | H15 | 15.1° | 95.0° |
| O09 | C10 | C15 | C11 | 179.1° | 179.7° |
| O09 | C10 | C15 | C14 | 179.0° | 179.4° |
| O09 | C10 | C11 | C12 | 179.7° | 179.5° |
| C10 | O09 | C08 | H7 | 171.2° | 168.9° |
| C10 | O09 | C08 | H8 | 70.5° | 70.6° |
| O09 | C10 | C11 | H9 | 0.3° | 0.5° |
| C10 | C15 | C14 | C13 | 1.7° | 0.2° |
| C15 | C10 | C11 | C12 | 1.1° | 0.2° |
| C10 | C15 | C06 | H4 | 138.6° | 102.0° |
| C15 | C10 | C11 | H9 | 178.9° | 179.8° |
| C10 | C15 | C14 | H11 | 178.3° | 179.8° |
| C14 | C15 | C10 | C11 | 1.9° | 0.3° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C15 | C14 | C13 | H1 | 179.2° | 180.0° |
| C14 | C15 | C06 | H4 | 45.3° | 77.8° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H10 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H1 | 180.0° | 179.8° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| C12 | C13 | C14 | H11 | 179.1° | 180.0° |
| H1 | C13 | C12 | H10 | 0.0° | 0.2° |
| H1 | C13 | C14 | H11 | 0.9° | 0.0° |
| H2 | C02 | N01 | H12 | 58.7° | 63.9° |
| H2 | C02 | N01 | H13 | 61.3° | 60.1° |
| H3 | C02 | N01 | H12 | 58.7° | 176.0° |
| H3 | C02 | N01 | H13 | 178.7° | 60.0° |
| H4 | C06 | C07 | H5 | 0.6° | 168.5° |
| H4 | C06 | C07 | H6 | 117.8° | 48.0° |
| H4 | C06 | N05 | H15 | 133.5° | 145.1° |
| H5 | C07 | C08 | H7 | 86.2° | 64.7° |
| H5 | C07 | C08 | H8 | 32.1° | 174.8° |
| H6 | C07 | C08 | H7 | 32.1° | 55.9° |
| H6 | C07 | C08 | H8 | 150.4° | 64.6° |
| H9 | C11 | C12 | H10 | 0.1° | 0.0° |
