A1EDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | C16 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.39Å | |
| CL08 | C03 | sing | 1.74Å | 1.77Å | |
| O09 | C04 | sing | 1.36Å | 1.39Å | |
| C03 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| N07 | C02 | sing | 1.40Å | 1.44Å | |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | N18 | sing | 1.48Å | 1.45Å | |
| N18 | O20 | doub | 1.22Å | 1.38Å | |
| N18 | O19 | sing | 1.22Å | 1.19Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N07 | H12 | sing | 0.97Å | 1.00Å | |
| N07 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 118.7° | 120.1° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H1 | 120.0° | 119.9° |
| C13 | C14 | H9 | 120.6° | 120.0° |
| C14 | C15 | C10 | 120.9° | 119.9° |
| C14 | C15 | H2 | 119.5° | 120.1° |
| C15 | C14 | H9 | 120.6° | 119.9° |
| C13 | C12 | C16 | 120.4° | 119.9° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C12 | C13 | H1 | 120.0° | 119.9° |
| C15 | C10 | C11 | 120.5° | 119.9° |
| C15 | C10 | O09 | 120.2° | 120.1° |
| C10 | C15 | H2 | 119.5° | 120.0° |
| C17 | C16 | C12 | 113.3° | 109.4° |
| C16 | C17 | H3 | 109.5° | 109.4° |
| C16 | C17 | H4 | 109.5° | 109.4° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C17 | C16 | H10 | 108.5° | 109.5° |
| C17 | C16 | H11 | 108.5° | 109.5° |
| C16 | C12 | C11 | 118.7° | 120.0° |
| C12 | C16 | H10 | 108.5° | 109.5° |
| C12 | C16 | H11 | 108.5° | 109.4° |
| C12 | C11 | C10 | 118.9° | 120.0° |
| C12 | C11 | H8 | 120.6° | 120.0° |
| C11 | C10 | O09 | 119.2° | 120.0° |
| C10 | C11 | H8 | 120.6° | 120.0° |
| C10 | O09 | C04 | 119.4° | 118.0° |
| CL08 | C03 | C04 | 117.7° | 120.1° |
| CL08 | C03 | C02 | 120.6° | 120.0° |
| O09 | C04 | C03 | 117.9° | 120.0° |
| O09 | C04 | C05 | 122.8° | 120.0° |
| C04 | C03 | C02 | 121.6° | 119.9° |
| C03 | C04 | C05 | 119.3° | 120.0° |
| C03 | C02 | N07 | 119.6° | 120.1° |
| C03 | C02 | C01 | 119.3° | 119.9° |
| N07 | C02 | C01 | 121.0° | 120.1° |
| C02 | N07 | H12 | 109.5° | 120.0° |
| C02 | N07 | H13 | 109.4° | 120.0° |
| C04 | C05 | C06 | 119.8° | 120.1° |
| C04 | C05 | H6 | 120.1° | 120.0° |
| C02 | C01 | C06 | 118.7° | 120.1° |
| C02 | C01 | N18 | 123.1° | 119.9° |
| C05 | C06 | C01 | 121.3° | 120.1° |
| C06 | C05 | H6 | 120.1° | 120.0° |
| C05 | C06 | H7 | 119.4° | 119.9° |
| C06 | C01 | N18 | 118.2° | 120.0° |
| C01 | C06 | H7 | 119.3° | 119.9° |
| C01 | N18 | O20 | 120.7° | 120.0° |
| C01 | N18 | O19 | 121.1° | 120.0° |
| O20 | N18 | O19 | 118.2° | 120.0° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | N07 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H9 | 180.0° | 179.3° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.1° | 0.4° |
| C14 | C13 | C12 | C16 | 179.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.8° | 0.5° |
| C13 | C14 | C15 | H2 | 179.9° | 179.5° |
| C15 | C14 | C13 | C12 | 0.3° | 0.7° |
| C14 | C15 | C10 | H2 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.6° | 0.1° |
| C14 | C15 | C10 | O09 | 177.7° | 179.7° |
| C15 | C14 | C13 | H1 | 179.7° | 179.3° |
| C13 | C12 | C16 | C17 | 54.7° | 90.1° |
| C13 | C12 | C16 | C11 | 179.8° | 179.5° |
| C13 | C12 | C11 | C10 | 1.2° | 0.0° |
| C13 | C12 | C11 | H8 | 178.8° | 180.0° |
| C12 | C13 | C14 | H9 | 179.7° | 180.0° |
| C13 | C12 | C16 | H10 | 65.9° | 30.0° |
| C13 | C12 | C16 | H11 | 175.3° | 150.0° |
| C15 | C10 | C11 | C12 | 1.1° | 0.3° |
| C15 | C10 | C11 | O09 | 177.1° | 179.7° |
| C15 | C10 | O09 | C04 | 52.7° | 76.4° |
| C15 | C10 | C11 | H8 | 178.9° | 179.8° |
| C10 | C15 | C14 | H9 | 179.8° | 179.8° |
| C17 | C16 | C12 | H10 | 120.6° | 120.1° |
| C17 | C16 | C12 | H11 | 120.6° | 119.9° |
| C17 | C16 | C12 | C11 | 125.5° | 90.5° |
| C16 | C17 | H3 | H4 | 120.0° | 119.9° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | C16 | H10 | H11 | 118.2° | 120.0° |
| C16 | C12 | C11 | C10 | 178.6° | 179.4° |
| C16 | C12 | C13 | H1 | 1.0° | 0.1° |
| C12 | C16 | C17 | H3 | 180.0° | 179.9° |
| C12 | C16 | C17 | H4 | 60.0° | 60.1° |
| C12 | C16 | C17 | H5 | 60.0° | 60.0° |
| C16 | C12 | C11 | H8 | 1.4° | 0.5° |
| C12 | C16 | H10 | H11 | 118.2° | 119.9° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | O09 | 178.2° | 180.0° |
| C11 | C12 | C13 | H1 | 179.2° | 179.5° |
| C11 | C12 | C16 | H10 | 113.9° | 149.4° |
| C11 | C12 | C16 | H11 | 5.0° | 29.4° |
| C11 | C10 | O09 | C04 | 130.2° | 103.9° |
| C11 | C10 | C15 | H2 | 179.5° | 180.0° |
| C10 | O09 | C04 | C03 | 128.8° | 174.5° |
| C10 | O09 | C04 | C05 | 51.7° | 5.5° |
| O09 | C10 | C15 | H2 | 2.4° | 0.3° |
| O09 | C10 | C11 | H8 | 1.8° | 0.1° |
| CL08 | C03 | C04 | O09 | 1.4° | 0.0° |
| CL08 | C03 | C04 | C02 | 179.3° | 180.0° |
| CL08 | C03 | C02 | N07 | 1.3° | 0.1° |
| CL08 | C03 | C04 | C05 | 179.1° | 180.0° |
| CL08 | C03 | C02 | C01 | 179.1° | 179.9° |
| O09 | C04 | C03 | C05 | 179.5° | 180.0° |
| O09 | C04 | C03 | C02 | 177.8° | 180.0° |
| O09 | C04 | C05 | C06 | 178.4° | 180.0° |
| O09 | C04 | C05 | H6 | 1.5° | 0.0° |
| C04 | C03 | C02 | N07 | 179.5° | 180.0° |
| C04 | C03 | C02 | C01 | 1.6° | 0.1° |
| C03 | C04 | C05 | C06 | 1.0° | 0.0° |
| C03 | C04 | C05 | H6 | 179.0° | 180.0° |
| C03 | C02 | N07 | C01 | 177.8° | 179.9° |
| C02 | C03 | C04 | C05 | 1.6° | 0.0° |
| C03 | C02 | C01 | C06 | 0.9° | 0.1° |
| C03 | C02 | C01 | N18 | 179.9° | 179.7° |
| C03 | C02 | N07 | H12 | 180.0° | 177.2° |
| C03 | C02 | N07 | H13 | 60.0° | 2.9° |
| N07 | C02 | C01 | C06 | 178.8° | 180.0° |
| N07 | C02 | C01 | N18 | 2.2° | 0.4° |
| C02 | N07 | H12 | H13 | 120.0° | 179.9° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.4° | 0.0° |
| C04 | C05 | C06 | H7 | 179.6° | 179.7° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C02 | C01 | C06 | N18 | 179.0° | 179.7° |
| C02 | C01 | N18 | O20 | 7.5° | 38.3° |
| C02 | C01 | N18 | O19 | 175.4° | 141.7° |
| C02 | C01 | C06 | H7 | 179.6° | 179.7° |
| C01 | C02 | N07 | H12 | 2.1° | 2.7° |
| C01 | C02 | N07 | H13 | 122.2° | 177.2° |
| C05 | C06 | C01 | H7 | 180.0° | 179.7° |
| C05 | C06 | C01 | N18 | 179.4° | 179.7° |
| C06 | C01 | N18 | O20 | 171.5° | 141.3° |
| C06 | C01 | N18 | O19 | 5.6° | 38.6° |
| C01 | C06 | C05 | H6 | 179.6° | 180.0° |
| C01 | N18 | O20 | O19 | 177.2° | 179.9° |
| N18 | C01 | C06 | H7 | 0.6° | 0.0° |
| H1 | C13 | C14 | H9 | 0.3° | 0.0° |
| H2 | C15 | C14 | H9 | 0.2° | 0.2° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H3 | C17 | C16 | H10 | 59.4° | 60.0° |
| H3 | C17 | C16 | H11 | 59.4° | 60.1° |
| H4 | C17 | C16 | H10 | 60.6° | 60.0° |
| H4 | C17 | C16 | H11 | 179.4° | 180.0° |
| H5 | C17 | C16 | H10 | 179.4° | 179.9° |
| H5 | C17 | C16 | H11 | 60.6° | 59.9° |
| H6 | C05 | C06 | H7 | 0.4° | 0.3° |
