A1EDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| O16 | C01 | sing | 1.35Å | 1.34Å | Aromatic |
| O16 | C17 | sing | 1.34Å | 1.31Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N18 | doub | 1.30Å | 1.34Å | Aromatic |
| C02 | N18 | sing | 1.36Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | O07 | sing | 1.36Å | 1.38Å | |
| CL14 | C09 | sing | 1.74Å | 1.77Å | |
| O07 | C08 | sing | 1.36Å | 1.38Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| N15 | C10 | sing | 1.40Å | 1.45Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N19 | sing | 1.48Å | 1.45Å | |
| O21 | N19 | doub | 1.22Å | 1.40Å | |
| N19 | O20 | sing | 1.22Å | 1.18Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N15 | H7 | sing | 0.97Å | 1.00Å | |
| N15 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C06 | C05 | 119.9° | 119.9° |
| C06 | C01 | O16 | 130.7° | 133.9° |
| C06 | C01 | C02 | 121.0° | 119.9° |
| C01 | C06 | H5 | 120.1° | 120.0° |
| C06 | C05 | C04 | 118.7° | 120.4° |
| C06 | C05 | H4 | 120.6° | 119.8° |
| C05 | C06 | H5 | 120.1° | 120.1° |
| C01 | O16 | C17 | 108.5° | 108.2° |
| O16 | C01 | C02 | 108.3° | 106.2° |
| O16 | C17 | N18 | 111.5° | 110.3° |
| O16 | C17 | H2 | 124.3° | 124.9° |
| C01 | C02 | N18 | 105.8° | 106.5° |
| C01 | C02 | C03 | 119.7° | 119.8° |
| C05 | C04 | C03 | 122.4° | 120.3° |
| C05 | C04 | O07 | 119.7° | 119.8° |
| C04 | C05 | H4 | 120.7° | 119.8° |
| C17 | N18 | C02 | 105.9° | 108.8° |
| N18 | C17 | H2 | 124.2° | 124.9° |
| N18 | C02 | C03 | 134.5° | 133.8° |
| C02 | C03 | C04 | 118.4° | 119.7° |
| C02 | C03 | H3 | 120.8° | 120.2° |
| C03 | C04 | O07 | 117.8° | 119.9° |
| C04 | C03 | H3 | 120.8° | 120.1° |
| C04 | O07 | C08 | 119.9° | 118.0° |
| CL14 | C09 | C08 | 120.2° | 120.1° |
| CL14 | C09 | C10 | 118.8° | 120.0° |
| O07 | C08 | C09 | 116.3° | 120.0° |
| O07 | C08 | C13 | 122.9° | 120.0° |
| C08 | C09 | C10 | 120.9° | 119.9° |
| C09 | C08 | C13 | 120.6° | 120.0° |
| C09 | C10 | N15 | 117.3° | 120.1° |
| C09 | C10 | C11 | 118.8° | 119.9° |
| C08 | C13 | C12 | 118.7° | 120.1° |
| C08 | C13 | H1 | 120.7° | 120.0° |
| N15 | C10 | C11 | 123.9° | 120.0° |
| C10 | N15 | H7 | 109.5° | 120.0° |
| C10 | N15 | H8 | 109.4° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | N19 | 122.0° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C12 | C13 | H1 | 120.6° | 119.9° |
| C13 | C12 | H6 | 119.6° | 119.9° |
| C12 | C11 | N19 | 118.0° | 120.0° |
| C11 | C12 | H6 | 119.6° | 119.9° |
| C11 | N19 | O21 | 119.6° | 120.0° |
| C11 | N19 | O20 | 120.2° | 120.0° |
| O21 | N19 | O20 | 120.2° | 120.0° |
| H7 | N15 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C06 | C05 | H5 | 180.0° | 180.0° |
| C06 | C01 | O16 | C02 | 179.2° | 179.5° |
| C06 | C01 | O16 | C17 | 179.5° | 179.8° |
| C01 | C06 | C05 | C04 | 1.1° | 0.0° |
| C06 | C01 | C02 | N18 | 179.7° | 180.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C06 | C05 | H4 | 178.9° | 180.0° |
| C05 | C06 | C01 | O16 | 179.7° | 179.4° |
| C05 | C06 | C01 | C02 | 0.6° | 0.0° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 1.1° | 0.0° |
| C06 | C05 | C04 | O07 | 178.1° | 180.0° |
| C01 | O16 | C17 | N18 | 0.1° | 0.0° |
| O16 | C01 | C02 | N18 | 0.4° | 0.4° |
| O16 | C01 | C02 | C03 | 179.4° | 179.6° |
| C01 | O16 | C17 | H2 | 179.9° | 179.8° |
| O16 | C01 | C06 | H5 | 0.3° | 0.5° |
| C17 | O16 | C01 | C02 | 0.3° | 0.3° |
| O16 | C17 | N18 | H2 | 180.0° | 179.8° |
| O16 | C17 | N18 | C02 | 0.2° | 0.3° |
| C01 | C02 | N18 | C17 | 0.3° | 0.4° |
| C01 | C02 | N18 | C03 | 179.7° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H3 | 179.9° | 180.0° |
| C02 | C01 | C06 | H5 | 179.3° | 180.0° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C05 | C04 | C03 | O07 | 177.1° | 180.0° |
| C05 | C04 | O07 | C08 | 55.9° | 104.2° |
| C05 | C04 | C03 | H3 | 179.4° | 180.0° |
| C04 | C05 | C06 | H5 | 178.9° | 180.0° |
| C17 | N18 | C02 | C03 | 179.4° | 179.6° |
| N18 | C02 | C03 | C04 | 179.6° | 180.0° |
| C02 | N18 | C17 | H2 | 179.9° | 180.0° |
| N18 | C02 | C03 | H3 | 0.4° | 0.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | O07 | 177.7° | 180.0° |
| C03 | C04 | O07 | C08 | 127.0° | 75.7° |
| C03 | C04 | C05 | H4 | 178.9° | 180.0° |
| C04 | O07 | C08 | C09 | 143.0° | 174.4° |
| C04 | O07 | C08 | C13 | 41.5° | 5.7° |
| O07 | C04 | C03 | H3 | 2.3° | 0.0° |
| O07 | C04 | C05 | H4 | 1.8° | 0.0° |
| CL14 | C09 | C08 | O07 | 2.8° | 0.1° |
| CL14 | C09 | C08 | C10 | 179.8° | 179.9° |
| CL14 | C09 | C08 | C13 | 178.5° | 180.0° |
| CL14 | C09 | C10 | N15 | 1.4° | 0.4° |
| CL14 | C09 | C10 | C11 | 179.9° | 180.0° |
| O07 | C08 | C09 | C13 | 175.6° | 179.9° |
| O07 | C08 | C09 | C10 | 177.0° | 180.0° |
| O07 | C08 | C13 | C12 | 177.7° | 180.0° |
| O07 | C08 | C13 | H1 | 2.3° | 0.1° |
| C08 | C09 | C10 | N15 | 178.7° | 179.7° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C09 | C08 | C13 | C12 | 2.4° | 0.1° |
| C09 | C08 | C13 | H1 | 177.6° | 180.0° |
| C10 | C09 | C08 | C13 | 1.4° | 0.1° |
| C09 | C10 | N15 | C11 | 178.4° | 179.7° |
| C09 | C10 | C11 | C12 | 0.8° | 0.0° |
| C09 | C10 | C11 | N19 | 179.7° | 180.0° |
| C09 | C10 | N15 | H7 | 180.0° | 174.5° |
| C09 | C10 | N15 | H8 | 60.0° | 5.5° |
| C08 | C13 | C12 | H1 | 180.0° | 179.9° |
| C08 | C13 | C12 | C11 | 1.8° | 0.0° |
| C08 | C13 | C12 | H6 | 178.2° | 180.0° |
| N15 | C10 | C11 | C12 | 179.2° | 179.7° |
| N15 | C10 | C11 | N19 | 1.4° | 0.3° |
| C10 | N15 | H7 | H8 | 120.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | N19 | 179.5° | 180.0° |
| C10 | C11 | N19 | O21 | 2.2° | 142.5° |
| C10 | C11 | N19 | O20 | 178.0° | 37.5° |
| C10 | C11 | C12 | H6 | 179.8° | 180.0° |
| C11 | C10 | N15 | H7 | 1.6° | 5.9° |
| C11 | C10 | N15 | H8 | 121.6° | 174.2° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | N19 | 179.2° | 180.0° |
| C12 | C11 | N19 | O21 | 177.3° | 37.5° |
| C12 | C11 | N19 | O20 | 2.5° | 142.5° |
| C11 | C12 | C13 | H1 | 178.1° | 179.9° |
| C11 | N19 | O21 | O20 | 179.8° | 180.0° |
| N19 | C11 | C12 | H6 | 0.7° | 0.0° |
| H1 | C13 | C12 | H6 | 1.8° | 0.1° |
| H4 | C05 | C06 | H5 | 1.2° | 0.0° |
