A1EDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C01 | sing | 1.36Å | 1.39Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.34Å | Aromatic |
| C06 | C01 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.37Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | O18 | sing | 1.34Å | 1.31Å | Aromatic |
| C02 | O18 | sing | 1.35Å | 1.33Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | O07 | sing | 1.36Å | 1.38Å | |
| CL14 | C09 | sing | 1.74Å | 1.78Å | |
| O07 | C08 | sing | 1.36Å | 1.39Å | |
| 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 | 1.46Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N19 | sing | 1.48Å | 1.45Å | |
| O21 | N19 | doub | 1.22Å | 1.39Å | |
| N19 | O20 | sing | 1.22Å | 1.17Å | |
| 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 | N16 | C17 | 106.3° | 108.8° |
| N16 | C01 | C06 | 133.3° | 133.7° |
| N16 | C01 | C02 | 105.7° | 106.5° |
| N16 | C17 | O18 | 111.3° | 110.4° |
| N16 | C17 | H2 | 124.4° | 124.8° |
| C01 | C06 | C05 | 118.5° | 119.9° |
| C06 | C01 | C02 | 121.0° | 119.8° |
| C01 | C06 | H5 | 120.8° | 120.1° |
| C06 | C05 | C04 | 119.9° | 120.5° |
| C06 | C05 | H4 | 120.1° | 119.7° |
| C05 | C06 | H5 | 120.7° | 120.0° |
| C01 | C02 | O18 | 108.4° | 106.2° |
| C01 | C02 | C03 | 120.9° | 119.8° |
| C05 | C04 | C03 | 122.4° | 120.4° |
| C05 | C04 | O07 | 121.5° | 119.8° |
| C04 | C05 | H4 | 120.1° | 119.8° |
| C17 | O18 | C02 | 108.4° | 108.1° |
| O18 | C17 | H2 | 124.4° | 124.8° |
| O18 | C02 | C03 | 130.8° | 134.0° |
| C02 | C03 | C04 | 117.3° | 119.7° |
| C02 | C03 | H3 | 121.3° | 120.2° |
| C03 | C04 | O07 | 116.2° | 119.8° |
| C04 | C03 | H3 | 121.3° | 120.2° |
| C04 | O07 | C08 | 117.7° | 118.0° |
| CL14 | C09 | C08 | 117.7° | 120.0° |
| CL14 | C09 | C10 | 122.1° | 120.1° |
| O07 | C08 | C09 | 115.2° | 120.1° |
| O07 | C08 | C13 | 123.5° | 120.0° |
| C08 | C09 | C10 | 120.2° | 119.9° |
| C09 | C08 | C13 | 121.2° | 119.9° |
| C09 | C10 | N15 | 119.6° | 120.1° |
| C09 | C10 | C11 | 119.0° | 119.9° |
| C08 | C13 | C12 | 119.3° | 120.1° |
| C08 | C13 | H1 | 120.3° | 119.9° |
| N15 | C10 | C11 | 121.4° | 120.0° |
| C10 | N15 | H7 | 109.5° | 120.0° |
| C10 | N15 | H8 | 109.5° | 119.9° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | N19 | 120.4° | 120.0° |
| C13 | C12 | C11 | 119.4° | 120.2° |
| C12 | C13 | H1 | 120.4° | 120.0° |
| C13 | C12 | H6 | 120.3° | 119.9° |
| C12 | C11 | N19 | 118.6° | 120.0° |
| C11 | C12 | H6 | 120.3° | 119.9° |
| C11 | N19 | O21 | 120.7° | 120.0° |
| C11 | N19 | O20 | 120.5° | 120.0° |
| O21 | N19 | O20 | 118.8° | 120.0° |
| H7 | N15 | H8 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C01 | C06 | C02 | 179.4° | 179.5° |
| N16 | C01 | C06 | C05 | 179.8° | 179.5° |
| C01 | N16 | C17 | O18 | 0.4° | 0.0° |
| N16 | C01 | C02 | O18 | 1.0° | 0.4° |
| N16 | C01 | C02 | C03 | 179.8° | 179.6° |
| C01 | N16 | C17 | H2 | 179.6° | 179.8° |
| N16 | C01 | C06 | H5 | 0.2° | 0.5° |
| C17 | N16 | C01 | C06 | 179.7° | 179.8° |
| C17 | N16 | C01 | C02 | 0.8° | 0.3° |
| N16 | C17 | O18 | H2 | 180.0° | 179.8° |
| N16 | C17 | O18 | C02 | 0.2° | 0.3° |
| C01 | C06 | C05 | H5 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.4° | 0.0° |
| C06 | C01 | C02 | O18 | 179.5° | 180.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.0° |
| C01 | C06 | C05 | H4 | 179.6° | 180.0° |
| C05 | C06 | C01 | C02 | 0.4° | 0.0° |
| C06 | C05 | C04 | H4 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | O07 | 179.2° | 180.0° |
| C01 | C02 | O18 | C17 | 0.8° | 0.4° |
| C01 | C02 | O18 | C03 | 179.2° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H3 | 179.9° | 180.0° |
| C02 | C01 | C06 | H5 | 179.6° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | O07 | 178.9° | 180.0° |
| C05 | C04 | O07 | C08 | 51.5° | 104.2° |
| C05 | C04 | C03 | H3 | 179.8° | 180.0° |
| C04 | C05 | C06 | H5 | 179.6° | 180.0° |
| C17 | O18 | C02 | C03 | 179.9° | 179.6° |
| O18 | C02 | C03 | C04 | 179.2° | 180.0° |
| C02 | O18 | C17 | H2 | 179.8° | 180.0° |
| O18 | C02 | C03 | H3 | 0.8° | 0.1° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | O07 | 179.1° | 179.9° |
| C03 | C04 | O07 | C08 | 129.6° | 75.7° |
| C03 | C04 | C05 | H4 | 179.6° | 179.9° |
| C04 | O07 | C08 | C09 | 135.8° | 174.4° |
| C04 | O07 | C08 | C13 | 46.7° | 5.7° |
| O07 | C04 | C03 | H3 | 0.9° | 0.0° |
| O07 | C04 | C05 | H4 | 0.8° | 0.1° |
| CL14 | C09 | C08 | O07 | 2.3° | 0.1° |
| CL14 | C09 | C08 | C10 | 180.0° | 179.9° |
| CL14 | C09 | C08 | C13 | 179.9° | 180.0° |
| CL14 | C09 | C10 | N15 | 1.2° | 0.4° |
| CL14 | C09 | C10 | C11 | 179.4° | 180.0° |
| O07 | C08 | C09 | C13 | 177.6° | 179.9° |
| O07 | C08 | C09 | C10 | 177.6° | 180.0° |
| O07 | C08 | C13 | C12 | 178.1° | 180.0° |
| O07 | C08 | C13 | H1 | 1.9° | 0.1° |
| C08 | C09 | C10 | N15 | 178.9° | 179.7° |
| C08 | C09 | C10 | C11 | 0.7° | 0.1° |
| C09 | C08 | C13 | C12 | 0.8° | 0.1° |
| C09 | C08 | C13 | H1 | 179.2° | 180.0° |
| C10 | C09 | C08 | C13 | 0.1° | 0.1° |
| C09 | C10 | N15 | C11 | 178.2° | 179.7° |
| C09 | C10 | C11 | C12 | 0.7° | 0.0° |
| C09 | C10 | C11 | N19 | 179.7° | 179.9° |
| C09 | C10 | N15 | H7 | 180.0° | 174.4° |
| C09 | C10 | N15 | H8 | 60.0° | 5.5° |
| C08 | C13 | C12 | H1 | 180.0° | 179.9° |
| C08 | C13 | C12 | C11 | 0.7° | 0.0° |
| C08 | C13 | C12 | H6 | 179.3° | 180.0° |
| N15 | C10 | C11 | C12 | 178.9° | 179.7° |
| N15 | C10 | C11 | N19 | 2.1° | 0.3° |
| C10 | N15 | H7 | H8 | 120.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | N19 | 179.0° | 179.9° |
| C10 | C11 | N19 | O21 | 0.7° | 142.5° |
| C10 | C11 | N19 | O20 | 176.6° | 37.5° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | N15 | H7 | 1.8° | 5.9° |
| C11 | C10 | N15 | H8 | 121.8° | 174.2° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | N19 | 179.0° | 180.0° |
| C12 | C11 | N19 | O21 | 179.7° | 37.6° |
| C12 | C11 | N19 | O20 | 2.4° | 142.4° |
| C11 | C12 | C13 | H1 | 179.3° | 179.9° |
| C11 | N19 | O21 | O20 | 177.3° | 180.0° |
| N19 | C11 | C12 | H6 | 1.0° | 0.1° |
| H1 | C13 | C12 | H6 | 0.7° | 0.1° |
| H4 | C05 | C06 | H5 | 0.4° | 0.0° |
