A1EC2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| O16 | C13 | sing | 1.36Å | 1.42Å | |
| O16 | C17 | sing | 1.43Å | 1.41Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O07 | sing | 1.36Å | 1.41Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| O07 | C04 | sing | 1.36Å | 1.41Å | |
| CL08 | C03 | sing | 1.74Å | 1.77Å | |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | N09 | sing | 1.40Å | 1.45Å | |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | N19 | sing | 1.48Å | 1.46Å | |
| N19 | O20 | doub | 1.22Å | 1.18Å | |
| N19 | O21 | sing | 1.22Å | 1.40Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C14 | C15 | C10 | 121.4° | 120.0° |
| C14 | C15 | H1 | 119.3° | 120.0° |
| C15 | C14 | H8 | 120.0° | 120.0° |
| C14 | C13 | O16 | 119.8° | 120.0° |
| C14 | C13 | C12 | 118.7° | 120.0° |
| C13 | C14 | H8 | 120.1° | 120.0° |
| C15 | C10 | O07 | 120.4° | 120.0° |
| C15 | C10 | C11 | 119.1° | 120.0° |
| C10 | C15 | H1 | 119.3° | 120.0° |
| C13 | O16 | C17 | 114.5° | 117.0° |
| O16 | C13 | C12 | 121.5° | 120.0° |
| O16 | C17 | C18 | 110.6° | 109.5° |
| O16 | C17 | H2 | 109.2° | 109.5° |
| O16 | C17 | H3 | 109.2° | 109.5° |
| C13 | C12 | C11 | 121.7° | 120.0° |
| C13 | C12 | H7 | 119.1° | 120.0° |
| O07 | C10 | C11 | 120.4° | 120.0° |
| C10 | O07 | C04 | 119.0° | 118.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | H6 | 120.4° | 120.0° |
| O07 | C04 | C03 | 115.9° | 120.0° |
| O07 | C04 | C05 | 125.2° | 120.0° |
| CL08 | C03 | C04 | 120.6° | 120.1° |
| CL08 | C03 | C02 | 117.3° | 120.1° |
| C03 | C04 | C05 | 118.8° | 119.9° |
| C04 | C03 | C02 | 122.1° | 119.9° |
| C04 | C05 | C06 | 119.6° | 120.1° |
| C04 | C05 | H4 | 120.2° | 120.0° |
| C18 | C17 | H2 | 109.2° | 109.5° |
| C18 | C17 | H3 | 109.2° | 109.4° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| C17 | C18 | H10 | 109.4° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C03 | C02 | N09 | 116.3° | 120.1° |
| C03 | C02 | C01 | 119.4° | 119.9° |
| C05 | C06 | C01 | 121.2° | 120.2° |
| C06 | C05 | H4 | 120.2° | 119.9° |
| C05 | C06 | H5 | 119.4° | 119.9° |
| C12 | C11 | H6 | 120.4° | 120.0° |
| C11 | C12 | H7 | 119.2° | 120.0° |
| N09 | C02 | C01 | 124.2° | 120.0° |
| C02 | N09 | H12 | 109.5° | 120.0° |
| C02 | N09 | H13 | 109.5° | 120.0° |
| C02 | C01 | C06 | 118.9° | 120.0° |
| C02 | C01 | N19 | 121.5° | 120.0° |
| C06 | C01 | N19 | 119.7° | 120.0° |
| C01 | C06 | H5 | 119.4° | 119.9° |
| C01 | N19 | O20 | 121.4° | 120.1° |
| C01 | N19 | O21 | 119.6° | 120.0° |
| O20 | N19 | O21 | 119.0° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H12 | N09 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C15 | C10 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | O16 | 178.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.6° | 0.2° |
| C14 | C15 | C10 | O07 | 177.3° | 180.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.3° |
| C13 | C14 | C15 | C10 | 1.6° | 0.0° |
| C14 | C13 | O16 | C12 | 179.6° | 179.8° |
| C14 | C13 | O16 | C17 | 162.4° | 0.3° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C13 | C14 | C15 | H1 | 178.4° | 180.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C15 | C10 | O07 | C11 | 177.3° | 179.8° |
| C15 | C10 | O07 | C04 | 90.5° | 76.4° |
| C15 | C10 | C11 | C12 | 1.6° | 0.3° |
| C15 | C10 | C11 | H6 | 178.4° | 179.8° |
| C10 | C15 | C14 | H8 | 178.3° | 179.9° |
| C13 | O16 | C17 | C18 | 131.2° | 180.0° |
| O16 | C13 | C12 | C11 | 179.7° | 179.9° |
| C13 | O16 | C17 | H2 | 108.7° | 60.0° |
| C13 | O16 | C17 | H3 | 11.0° | 60.0° |
| O16 | C13 | C12 | H7 | 0.3° | 0.3° |
| O16 | C13 | C14 | H8 | 2.0° | 0.1° |
| C17 | O16 | C13 | C12 | 17.2° | 180.0° |
| O16 | C17 | C18 | H2 | 120.1° | 120.1° |
| O16 | C17 | C18 | H3 | 120.2° | 120.0° |
| O16 | C17 | H2 | H3 | 119.5° | 120.0° |
| O16 | C17 | C18 | H9 | 180.0° | 180.0° |
| O16 | C17 | C18 | H10 | 60.0° | 60.0° |
| O16 | C17 | C18 | H11 | 60.0° | 60.0° |
| C13 | C12 | C11 | C10 | 1.7° | 0.1° |
| C13 | C12 | C11 | H7 | 180.0° | 179.8° |
| C13 | C12 | C11 | H6 | 178.3° | 180.0° |
| C12 | C13 | C14 | H8 | 178.4° | 179.7° |
| C10 | O07 | C04 | C03 | 177.3° | 174.5° |
| C10 | O07 | C04 | C05 | 0.7° | 5.5° |
| O07 | C10 | C11 | C12 | 178.9° | 179.9° |
| O07 | C10 | C15 | H1 | 2.7° | 0.1° |
| O07 | C10 | C11 | H6 | 1.1° | 0.0° |
| C11 | C10 | O07 | C04 | 92.3° | 103.8° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C11 | C10 | C15 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H7 | 178.3° | 179.7° |
| O07 | C04 | C03 | CL08 | 1.3° | 0.0° |
| O07 | C04 | C03 | C05 | 178.1° | 180.0° |
| O07 | C04 | C03 | C02 | 179.7° | 180.0° |
| O07 | C04 | C05 | C06 | 179.7° | 179.8° |
| O07 | C04 | C05 | H4 | 0.3° | 0.0° |
| CL08 | C03 | C04 | C02 | 178.4° | 180.0° |
| CL08 | C03 | C04 | C05 | 179.4° | 180.0° |
| CL08 | C03 | C02 | N09 | 1.2° | 0.1° |
| CL08 | C03 | C02 | C01 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 1.7° | 0.2° |
| C04 | C03 | C02 | N09 | 179.6° | 180.0° |
| C04 | C03 | C02 | C01 | 1.5° | 0.0° |
| C03 | C04 | C05 | H4 | 178.2° | 180.0° |
| C05 | C04 | C03 | C02 | 2.2° | 0.0° |
| C04 | C05 | C06 | H4 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 0.7° | 0.5° |
| C04 | C05 | C06 | H5 | 179.3° | 180.0° |
| C18 | C17 | H2 | H3 | 119.5° | 119.9° |
| C17 | C18 | H9 | H10 | 120.0° | 120.0° |
| C17 | C18 | H9 | H11 | 120.0° | 120.0° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C03 | C02 | N09 | C01 | 178.9° | 180.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.2° |
| C03 | C02 | C01 | N19 | 178.9° | 180.0° |
| C03 | C02 | N09 | H12 | 180.0° | 177.3° |
| C03 | C02 | N09 | H13 | 60.0° | 2.6° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | H5 | 180.0° | 179.5° |
| C05 | C06 | C01 | N19 | 179.3° | 179.7° |
| N09 | C02 | C01 | C06 | 179.1° | 179.7° |
| N09 | C02 | C01 | N19 | 0.1° | 0.0° |
| C02 | N09 | H12 | H13 | 120.0° | 179.9° |
| C02 | C01 | C06 | N19 | 179.2° | 179.8° |
| C02 | C01 | N19 | O20 | 1.3° | 38.3° |
| C02 | C01 | N19 | O21 | 178.1° | 141.7° |
| C02 | C01 | C06 | H5 | 179.9° | 180.0° |
| C01 | C02 | N09 | H12 | 1.1° | 2.7° |
| C01 | C02 | N09 | H13 | 121.1° | 177.4° |
| C06 | C01 | N19 | O20 | 179.6° | 141.5° |
| C06 | C01 | N19 | O21 | 1.1° | 38.5° |
| C01 | C06 | C05 | H4 | 179.3° | 179.7° |
| C01 | N19 | O20 | O21 | 179.4° | 180.0° |
| N19 | C01 | C06 | H5 | 0.7° | 0.3° |
| H1 | C15 | C14 | H8 | 1.7° | 0.1° |
| H2 | C17 | C18 | H9 | 59.8° | 59.9° |
| H2 | C17 | C18 | H10 | 179.8° | 60.1° |
| H2 | C17 | C18 | H11 | 60.2° | 180.0° |
| H3 | C17 | C18 | H9 | 59.8° | 60.0° |
| H3 | C17 | C18 | H10 | 60.2° | 180.0° |
| H3 | C17 | C18 | H11 | 179.8° | 60.0° |
| H4 | C05 | C06 | H5 | 0.7° | 0.2° |
| H6 | C11 | C12 | H7 | 1.6° | 0.2° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
