AEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O18 | sing | 1.43Å | 1.43Å | |
| C11 | C06 | sing | 1.51Å | 1.52Å | |
| O18 | C09 | sing | 1.35Å | 1.37Å | |
| C09 | N14 | doub | 1.33Å | 1.35Å | Aromatic |
| C09 | C07 | sing | 1.40Å | 1.49Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
| N12 | N15 | sing | 1.29Å | 1.41Å | Aromatic |
| C05 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.38Å | Aromatic |
| N15 | N16 | doub | 1.29Å | 1.41Å | Aromatic |
| C04 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | N17 | sing | 1.38Å | 1.36Å | |
| C10 | N13 | doub | 1.32Å | 1.36Å | Aromatic |
| C08 | N16 | sing | 1.34Å | 1.35Å | Aromatic |
| C08 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C03 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| N17 | H8 | sing | 0.97Å | 1.00Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| N12 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C11 | C06 | 110.0° | 109.5° |
| C11 | O18 | C09 | 119.8° | 117.0° |
| O18 | C11 | H3 | 109.3° | 109.5° |
| O18 | C11 | H4 | 109.4° | 109.5° |
| C11 | C06 | C05 | 120.0° | 120.0° |
| C11 | C06 | C04 | 120.0° | 120.0° |
| C06 | C11 | H3 | 109.3° | 109.5° |
| C06 | C11 | H4 | 109.3° | 109.4° |
| O18 | C09 | N14 | 119.9° | 120.7° |
| O18 | C09 | C07 | 122.0° | 120.7° |
| N14 | C09 | C07 | 118.0° | 118.6° |
| C09 | N14 | C10 | 121.1° | 121.2° |
| C09 | C07 | N12 | 135.4° | 136.0° |
| C09 | C07 | C08 | 117.0° | 118.6° |
| C05 | C06 | C04 | 120.0° | 120.0° |
| C06 | C05 | C03 | 120.0° | 120.0° |
| C06 | C05 | H1 | 120.0° | 120.0° |
| C06 | C04 | C02 | 120.1° | 120.0° |
| C06 | C04 | H7 | 119.9° | 120.0° |
| C07 | N12 | N15 | 107.6° | 108.0° |
| N12 | C07 | C08 | 107.6° | 105.4° |
| C07 | N12 | H10 | 126.2° | 126.0° |
| N12 | N15 | N16 | 108.3° | 111.6° |
| N15 | N12 | H10 | 126.2° | 126.0° |
| C05 | C03 | C01 | 119.8° | 120.0° |
| C03 | C05 | H1 | 120.0° | 120.0° |
| C05 | C03 | H6 | 120.1° | 120.0° |
| N14 | C10 | N17 | 118.5° | 118.9° |
| N14 | C10 | N13 | 122.4° | 122.3° |
| C07 | C08 | N16 | 111.0° | 105.5° |
| C07 | C08 | N13 | 122.0° | 118.9° |
| N15 | N16 | C08 | 105.5° | 109.4° |
| C04 | C02 | C01 | 119.5° | 120.0° |
| C04 | C02 | H5 | 120.3° | 120.0° |
| C02 | C04 | H7 | 119.9° | 120.0° |
| N17 | C10 | N13 | 119.1° | 118.9° |
| C10 | N17 | H8 | 109.5° | 120.0° |
| C10 | N17 | H9 | 109.4° | 120.0° |
| C10 | N13 | C08 | 119.5° | 120.4° |
| N16 | C08 | N13 | 126.9° | 135.6° |
| C03 | C01 | C02 | 120.6° | 120.0° |
| C03 | C01 | H2 | 119.7° | 120.0° |
| C01 | C03 | H6 | 120.1° | 120.0° |
| C02 | C01 | H2 | 119.7° | 120.0° |
| C01 | C02 | H5 | 120.3° | 120.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H8 | N17 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C11 | C06 | H3 | 120.1° | 120.0° |
| O18 | C11 | C06 | H4 | 120.1° | 120.0° |
| C11 | O18 | C09 | N14 | 12.7° | 0.0° |
| C11 | O18 | C09 | C07 | 167.2° | 180.0° |
| O18 | C11 | C06 | C05 | 63.5° | 90.0° |
| O18 | C11 | C06 | C04 | 116.5° | 90.0° |
| O18 | C11 | H3 | H4 | 119.8° | 120.0° |
| C06 | C11 | O18 | C09 | 85.7° | 180.0° |
| C11 | C06 | C05 | C04 | 180.0° | 180.0° |
| C11 | C06 | C05 | C03 | 180.0° | 180.0° |
| C11 | C06 | C04 | C02 | 179.9° | 180.0° |
| C11 | C06 | C05 | H1 | 0.0° | 0.3° |
| C06 | C11 | H3 | H4 | 119.7° | 120.0° |
| C11 | C06 | C04 | H7 | 0.2° | 0.0° |
| O18 | C09 | N14 | C07 | 179.9° | 180.0° |
| O18 | C09 | C07 | N12 | 0.1° | 0.1° |
| O18 | C09 | N14 | C10 | 179.8° | 179.9° |
| O18 | C09 | C07 | C08 | 179.8° | 180.0° |
| C09 | O18 | C11 | H3 | 34.4° | 60.0° |
| C09 | O18 | C11 | H4 | 154.2° | 60.0° |
| N14 | C09 | C07 | N12 | 179.8° | 179.9° |
| N14 | C09 | C07 | C08 | 0.1° | 0.0° |
| C09 | N14 | C10 | N17 | 179.8° | 180.0° |
| C09 | N14 | C10 | N13 | 0.1° | 0.1° |
| C09 | C07 | N12 | C08 | 179.7° | 179.9° |
| C09 | C07 | N12 | N15 | 179.7° | 180.0° |
| C07 | C09 | N14 | C10 | 0.1° | 0.1° |
| C09 | C07 | C08 | N16 | 179.8° | 180.0° |
| C09 | C07 | C08 | N13 | 0.1° | 0.0° |
| C09 | C07 | N12 | H10 | 0.3° | 0.1° |
| C06 | C05 | C03 | H1 | 180.0° | 179.7° |
| C05 | C06 | C04 | C02 | 0.2° | 0.0° |
| C06 | C05 | C03 | C01 | 0.1° | 0.3° |
| C05 | C06 | C11 | H3 | 176.4° | 150.0° |
| C05 | C06 | C11 | H4 | 56.5° | 30.0° |
| C06 | C05 | C03 | H6 | 179.9° | 179.7° |
| C05 | C06 | C04 | H7 | 179.8° | 180.0° |
| C04 | C06 | C05 | C03 | 0.0° | 0.0° |
| C06 | C04 | C02 | H7 | 180.0° | 180.0° |
| C06 | C04 | C02 | C01 | 0.2° | 0.2° |
| C04 | C06 | C05 | H1 | 180.0° | 179.7° |
| C04 | C06 | C11 | H3 | 3.6° | 30.0° |
| C04 | C06 | C11 | H4 | 123.4° | 150.0° |
| C06 | C04 | C02 | H5 | 179.8° | 179.7° |
| C07 | N12 | N15 | H10 | 180.0° | 179.8° |
| C07 | N12 | N15 | N16 | 0.1° | 0.1° |
| N12 | C07 | C08 | N16 | 0.1° | 0.0° |
| N12 | C07 | C08 | N13 | 179.7° | 180.0° |
| N15 | N12 | C07 | C08 | 0.0° | 0.1° |
| N12 | N15 | N16 | C08 | 0.2° | 0.0° |
| C05 | C03 | C01 | H6 | 180.0° | 180.0° |
| C05 | C03 | C01 | C02 | 0.0° | 0.6° |
| C05 | C03 | C01 | H2 | 180.0° | 180.0° |
| N14 | C10 | N17 | N13 | 179.9° | 179.9° |
| N14 | C10 | N13 | C08 | 0.3° | 0.1° |
| N14 | C10 | N17 | H8 | 0.0° | 0.0° |
| N14 | C10 | N17 | H9 | 120.0° | 180.0° |
| C07 | C08 | N16 | N15 | 0.1° | 0.0° |
| C07 | C08 | N13 | C10 | 0.3° | 0.1° |
| C07 | C08 | N16 | N13 | 179.7° | 180.0° |
| C08 | C07 | N12 | H10 | 180.0° | 179.9° |
| N15 | N16 | C08 | N13 | 179.6° | 180.0° |
| N16 | N15 | N12 | H10 | 179.9° | 179.9° |
| C04 | C02 | C01 | C03 | 0.1° | 0.5° |
| C04 | C02 | C01 | H5 | 180.0° | 180.0° |
| C04 | C02 | C01 | H2 | 179.9° | 180.0° |
| N17 | C10 | N13 | C08 | 179.6° | 180.0° |
| C10 | N17 | H8 | H9 | 120.0° | 179.9° |
| C10 | N13 | C08 | N16 | 180.0° | 179.9° |
| N13 | C10 | N17 | H8 | 179.9° | 179.8° |
| N13 | C10 | N17 | H9 | 60.1° | 0.1° |
| C03 | C01 | C02 | H2 | 180.0° | 179.4° |
| C01 | C03 | C05 | H1 | 179.9° | 180.0° |
| C03 | C01 | C02 | H5 | 179.9° | 179.4° |
| C02 | C01 | C03 | H6 | 180.0° | 179.4° |
| C01 | C02 | C04 | H7 | 179.8° | 179.8° |
| H1 | C05 | C03 | H6 | 0.1° | 0.0° |
| H2 | C01 | C02 | H5 | 0.1° | 0.0° |
| H2 | C01 | C03 | H6 | 0.1° | 0.0° |
| H5 | C02 | C04 | H7 | 0.2° | 0.3° |
