A1ET7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | doub | 1.30Å | 1.32Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C17 | N16 | sing | 1.47Å | 1.45Å | |
| N16 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | C18 | doub | 1.41Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.45Å | |
| C06 | C07 | sing | 1.54Å | 1.52Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| N10 | C21 | sing | 1.46Å | 1.46Å | |
| N10 | C09 | sing | 1.39Å | 1.45Å | |
| C07 | C08 | sing | 1.54Å | 1.52Å | |
| C05 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | N22 | doub | 1.33Å | 1.33Å | Aromatic |
| C08 | C04 | sing | 1.51Å | 1.55Å | |
| C04 | N03 | sing | 1.33Å | 1.35Å | Aromatic |
| N22 | C02 | sing | 1.32Å | 1.33Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.78Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N15 | N16 | 108.4° | 110.1° |
| N15 | C14 | C13 | 108.0° | 107.8° |
| N15 | C14 | H12 | 126.0° | 126.1° |
| N15 | N16 | C17 | 124.2° | 125.5° |
| N15 | N16 | C18 | 111.3° | 109.1° |
| C14 | C13 | C18 | 106.0° | 106.4° |
| C14 | C13 | C12 | 134.1° | 133.9° |
| C13 | C14 | H12 | 126.0° | 126.1° |
| C17 | N16 | C18 | 124.5° | 125.5° |
| N16 | C17 | H1 | 109.5° | 109.5° |
| N16 | C17 | H2 | 109.5° | 109.5° |
| N16 | C17 | H3 | 109.5° | 109.5° |
| N16 | C18 | C13 | 106.4° | 106.7° |
| N16 | C18 | C19 | 133.7° | 133.7° |
| C18 | C13 | C12 | 119.9° | 119.7° |
| C13 | C18 | C19 | 120.0° | 119.7° |
| C13 | C12 | C11 | 120.2° | 119.5° |
| C13 | C12 | H11 | 119.9° | 120.2° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C18 | C19 | H13 | 120.0° | 120.0° |
| C12 | C11 | C20 | 120.0° | 120.3° |
| C12 | C11 | N10 | 119.2° | 119.8° |
| C11 | C12 | H11 | 119.9° | 120.3° |
| C19 | C20 | C11 | 119.8° | 120.8° |
| C19 | C20 | H4 | 120.1° | 119.7° |
| C20 | C19 | H13 | 120.0° | 119.9° |
| C20 | C11 | N10 | 120.8° | 119.9° |
| C11 | C20 | H4 | 120.1° | 119.5° |
| C11 | N10 | C21 | 118.8° | 120.0° |
| C11 | N10 | C09 | 120.7° | 119.9° |
| C07 | C06 | C05 | 107.2° | 105.1° |
| C06 | C07 | C08 | 106.0° | 102.5° |
| C07 | C06 | H8 | 110.0° | 110.4° |
| C06 | C07 | H9 | 110.3° | 110.8° |
| C07 | C06 | H15 | 110.0° | 110.3° |
| C06 | C07 | H16 | 110.3° | 110.8° |
| C06 | C05 | C09 | 133.7° | 131.5° |
| C06 | C05 | C04 | 109.5° | 110.0° |
| C05 | C06 | H8 | 110.1° | 110.6° |
| C05 | C06 | H15 | 110.0° | 110.0° |
| C21 | N10 | C09 | 118.4° | 120.0° |
| N10 | C21 | H5 | 109.5° | 109.4° |
| N10 | C21 | H6 | 109.5° | 109.5° |
| N10 | C21 | H7 | 109.5° | 109.5° |
| N10 | C09 | C05 | 122.2° | 120.5° |
| N10 | C09 | N22 | 118.7° | 120.6° |
| C07 | C08 | C04 | 106.8° | 105.2° |
| C08 | C07 | H9 | 110.4° | 110.5° |
| C07 | C08 | H10 | 110.1° | 110.3° |
| C08 | C07 | H16 | 110.4° | 111.1° |
| C07 | C08 | H17 | 110.2° | 110.3° |
| C09 | C05 | C04 | 116.8° | 118.5° |
| C05 | C09 | N22 | 119.1° | 118.9° |
| C05 | C04 | C08 | 109.6° | 109.8° |
| C05 | C04 | N03 | 120.6° | 119.1° |
| C09 | N22 | C02 | 122.1° | 120.6° |
| C08 | C04 | N03 | 129.8° | 131.2° |
| C04 | C08 | H10 | 110.1° | 109.9° |
| C04 | C08 | H17 | 110.1° | 110.6° |
| C04 | N03 | C02 | 120.4° | 121.0° |
| N22 | C02 | N03 | 120.9° | 121.9° |
| N22 | C02 | CL01 | 118.7° | 119.1° |
| N03 | C02 | CL01 | 120.3° | 119.1° |
| H1 | C17 | H2 | 109.4° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.4° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C06 | H15 | 109.5° | 110.4° |
| H9 | C07 | H16 | 109.4° | 110.9° |
| H10 | C08 | H17 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C14 | N15 | N16 | C17 | 179.6° | 180.0° |
| C14 | N15 | N16 | C18 | 0.1° | 0.3° |
| N15 | C14 | C13 | C18 | 0.2° | 0.0° |
| N15 | C14 | C13 | C12 | 179.9° | 179.7° |
| N16 | N15 | C14 | C13 | 0.2° | 0.2° |
| N15 | N16 | C17 | C18 | 179.4° | 179.6° |
| N15 | N16 | C18 | C13 | 0.0° | 0.3° |
| N15 | N16 | C18 | C19 | 179.7° | 179.7° |
| N15 | N16 | C17 | H1 | 0.0° | 90.0° |
| N15 | N16 | C17 | H2 | 120.0° | 150.0° |
| N15 | N16 | C17 | H3 | 120.0° | 30.0° |
| N16 | N15 | C14 | H12 | 179.8° | 179.8° |
| C14 | C13 | C18 | N16 | 0.1° | 0.2° |
| C14 | C13 | C18 | C12 | 179.9° | 179.8° |
| C14 | C13 | C18 | C19 | 179.9° | 179.8° |
| C14 | C13 | C12 | C11 | 179.7° | 179.7° |
| C14 | C13 | C12 | H11 | 0.3° | 0.3° |
| C17 | N16 | C18 | C13 | 179.5° | 180.0° |
| C17 | N16 | C18 | C19 | 0.3° | 0.0° |
| N16 | C17 | H1 | H2 | 120.0° | 120.0° |
| N16 | C17 | H1 | H3 | 120.0° | 120.0° |
| N16 | C17 | H2 | H3 | 120.0° | 120.0° |
| N16 | C18 | C13 | C19 | 179.8° | 180.0° |
| N16 | C18 | C13 | C12 | 180.0° | 180.0° |
| N16 | C18 | C19 | C20 | 179.8° | 180.0° |
| C18 | N16 | C17 | H1 | 179.4° | 89.6° |
| C18 | N16 | C17 | H2 | 59.4° | 30.4° |
| C18 | N16 | C17 | H3 | 60.6° | 150.4° |
| N16 | C18 | C19 | H13 | 0.2° | 0.0° |
| C18 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C13 | C12 | H11 | 179.6° | 180.0° |
| C18 | C13 | C14 | H12 | 179.8° | 180.0° |
| C13 | C18 | C19 | H13 | 179.9° | 180.0° |
| C12 | C13 | C18 | C19 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C20 | 0.6° | 0.0° |
| C13 | C12 | C11 | N10 | 179.5° | 180.0° |
| C12 | C13 | C14 | H12 | 0.1° | 0.3° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C11 | 0.3° | 0.0° |
| C18 | C19 | C20 | H4 | 179.8° | 180.0° |
| C12 | C11 | C20 | C19 | 0.5° | 0.0° |
| C12 | C11 | C20 | N10 | 178.9° | 180.0° |
| C12 | C11 | N10 | C21 | 64.1° | 4.9° |
| C12 | C11 | N10 | C09 | 132.4° | 175.1° |
| C12 | C11 | C20 | H4 | 179.5° | 180.0° |
| C19 | C20 | C11 | H4 | 180.0° | 179.9° |
| C19 | C20 | C11 | N10 | 179.4° | 180.0° |
| C20 | C11 | N10 | C21 | 114.8° | 175.1° |
| C20 | C11 | N10 | C09 | 48.7° | 4.9° |
| C20 | C11 | C12 | H11 | 179.4° | 180.0° |
| C11 | C20 | C19 | H13 | 179.7° | 179.9° |
| C11 | N10 | C21 | C09 | 163.8° | 180.0° |
| C11 | N10 | C09 | C05 | 36.6° | 95.0° |
| C11 | N10 | C09 | N22 | 144.3° | 85.3° |
| N10 | C11 | C20 | H4 | 0.6° | 0.0° |
| C11 | N10 | C21 | H5 | 180.0° | 84.7° |
| C11 | N10 | C21 | H6 | 60.0° | 155.4° |
| C11 | N10 | C21 | H7 | 60.0° | 35.3° |
| N10 | C11 | C12 | H11 | 0.5° | 0.0° |
| C07 | C06 | C05 | H8 | 119.6° | 119.1° |
| C07 | C06 | C05 | H15 | 119.6° | 118.7° |
| C06 | C07 | C08 | H9 | 119.5° | 118.1° |
| C06 | C07 | C08 | H16 | 119.5° | 118.4° |
| C07 | C06 | C05 | C09 | 173.9° | 162.9° |
| C07 | C06 | C05 | C04 | 6.0° | 16.7° |
| C06 | C07 | C08 | C04 | 9.2° | 25.7° |
| C07 | C06 | H8 | H15 | 121.0° | 122.2° |
| C06 | C07 | H9 | H16 | 121.6° | 123.5° |
| C06 | C07 | C08 | H10 | 110.4° | 92.8° |
| C06 | C07 | C08 | H17 | 128.8° | 145.0° |
| C06 | C05 | C09 | N10 | 0.4° | 0.4° |
| C05 | C06 | C07 | C08 | 9.3° | 25.7° |
| C06 | C05 | C09 | C04 | 179.9° | 179.6° |
| C06 | C05 | C09 | N22 | 179.5° | 179.9° |
| C06 | C05 | C04 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | N03 | 179.9° | 180.0° |
| C05 | C06 | H8 | H15 | 121.1° | 121.9° |
| C05 | C06 | C07 | H9 | 128.8° | 92.3° |
| C05 | C06 | C07 | H16 | 110.2° | 144.3° |
| C21 | N10 | C09 | C05 | 159.8° | 85.0° |
| C21 | N10 | C09 | N22 | 19.3° | 94.7° |
| N10 | C21 | H5 | H6 | 120.0° | 120.0° |
| N10 | C21 | H5 | H7 | 120.0° | 120.0° |
| N10 | C21 | H6 | H7 | 120.0° | 120.1° |
| N10 | C09 | C05 | N22 | 179.1° | 179.7° |
| N10 | C09 | C05 | C04 | 179.5° | 180.0° |
| N10 | C09 | N22 | C02 | 180.0° | 179.7° |
| C09 | N10 | C21 | H5 | 16.1° | 95.3° |
| C09 | N10 | C21 | H6 | 136.2° | 24.7° |
| C09 | N10 | C21 | H7 | 103.9° | 144.7° |
| C07 | C08 | C04 | C05 | 5.8° | 16.8° |
| C07 | C08 | C04 | H10 | 119.6° | 118.8° |
| C07 | C08 | C04 | H17 | 119.6° | 119.1° |
| C07 | C08 | C04 | N03 | 174.2° | 163.2° |
| C08 | C07 | C06 | H8 | 128.9° | 145.0° |
| C08 | C07 | H9 | H16 | 121.6° | 123.6° |
| C07 | C08 | H10 | H17 | 121.2° | 122.2° |
| C08 | C07 | C06 | H15 | 110.3° | 92.8° |
| C09 | C05 | C04 | C08 | 179.8° | 179.7° |
| C09 | C05 | C04 | N03 | 0.2° | 0.3° |
| C05 | C09 | N22 | C02 | 0.8° | 0.0° |
| C09 | C05 | C06 | H8 | 54.3° | 43.8° |
| C09 | C05 | C06 | H15 | 66.5° | 78.3° |
| C04 | C05 | C09 | N22 | 0.4° | 0.3° |
| C05 | C04 | C08 | N03 | 180.0° | 179.9° |
| C05 | C04 | N03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C06 | H8 | 125.6° | 135.8° |
| C05 | C04 | C08 | H10 | 113.8° | 102.0° |
| C04 | C05 | C06 | H15 | 113.7° | 102.0° |
| C05 | C04 | C08 | H17 | 125.4° | 136.0° |
| C09 | N22 | C02 | N03 | 0.7° | 0.3° |
| C09 | N22 | C02 | CL01 | 179.6° | 180.0° |
| C08 | C04 | N03 | C02 | 179.7° | 180.0° |
| C04 | C08 | C07 | H9 | 128.7° | 92.4° |
| C04 | C08 | H10 | H17 | 121.2° | 122.2° |
| C04 | C08 | C07 | H16 | 110.3° | 144.1° |
| C04 | N03 | C02 | N22 | 0.1° | 0.3° |
| C04 | N03 | C02 | CL01 | 179.8° | 180.0° |
| N03 | C04 | C08 | H10 | 66.2° | 77.9° |
| N03 | C04 | C08 | H17 | 54.6° | 44.1° |
| N22 | C02 | N03 | CL01 | 179.7° | 179.7° |
| H1 | C17 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | C19 | H13 | 0.2° | 0.0° |
| H5 | C21 | H6 | H7 | 120.0° | 120.0° |
| H8 | C06 | C07 | H9 | 111.6° | 27.0° |
| H8 | C06 | C07 | H16 | 9.5° | 96.5° |
| H9 | C07 | C08 | H10 | 9.0° | 149.1° |
| H9 | C07 | C06 | H15 | 9.1° | 149.2° |
| H9 | C07 | C08 | H17 | 111.8° | 26.9° |
| H10 | C08 | C07 | H16 | 130.1° | 25.6° |
| H15 | C06 | C07 | H16 | 130.2° | 25.8° |
| H16 | C07 | C08 | H17 | 9.3° | 96.6° |
