A1IJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C7 | sing | 1.41Å | 1.41Å | |
| C13 | N14 | trip | 1.16Å | 1.16Å | |
| C6 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.49Å | 1.49Å | |
| C4 | N3 | sing | 1.41Å | 1.41Å | |
| C15 | C2 | sing | 1.52Å | 1.52Å | |
| C15 | N17 | sing | 1.38Å | 1.38Å | |
| C15 | O16 | doub | 1.23Å | 1.23Å | |
| C18 | N20 | sing | 1.37Å | 1.37Å | |
| C18 | N17 | sing | 1.38Å | 1.38Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.50Å | 1.50Å | |
| C11 | C10 | sing | 1.50Å | 1.50Å | |
| C12 | C10 | sing | 1.50Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.45Å | 1.45Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C1 | H3 | sing | 1.10Å | 1.10Å | |
| C2 | H4 | sing | 1.10Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.10Å | 1.10Å | |
| C11 | H7 | sing | 1.10Å | 1.10Å | |
| C11 | H8 | sing | 1.10Å | 1.10Å | |
| C12 | H9 | sing | 1.10Å | 1.10Å | |
| C12 | H10 | sing | 1.10Å | 1.10Å | |
| N3 | H11 | sing | 1.00Å | 1.00Å | |
| N17 | H12 | sing | 1.00Å | 1.00Å | |
| N20 | H13 | sing | 1.00Å | 1.00Å | |
| N20 | H14 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C13 | N14 | 174.7° | 174.7° |
| C13 | C7 | C6 | 118.9° | 118.9° |
| C13 | C7 | C8 | 121.2° | 121.2° |
| C5 | C6 | C7 | 119.3° | 119.3° |
| C6 | C5 | C4 | 120.6° | 120.6° |
| C6 | C7 | C8 | 119.9° | 119.9° |
| C5 | C4 | C9 | 120.2° | 120.2° |
| C5 | C4 | N3 | 125.6° | 125.6° |
| C7 | C8 | C9 | 121.4° | 121.4° |
| C7 | C8 | H5 | 119.3° | 119.3° |
| C8 | C9 | C4 | 118.5° | 118.5° |
| C8 | C9 | C10 | 122.5° | 122.5° |
| C9 | C8 | H5 | 119.3° | 119.3° |
| C4 | C9 | C10 | 118.9° | 118.9° |
| C9 | C4 | N3 | 114.2° | 114.2° |
| C9 | C10 | C11 | 118.7° | 118.7° |
| C9 | C10 | C12 | 119.6° | 119.6° |
| C9 | C10 | H6 | 115.8° | 115.8° |
| C4 | N3 | C2 | 120.9° | 120.9° |
| C4 | N3 | H11 | 106.5° | 106.5° |
| C2 | C15 | N17 | 113.7° | 113.7° |
| C2 | C15 | O16 | 123.3° | 123.3° |
| C15 | C2 | C1 | 110.6° | 110.6° |
| C15 | C2 | N3 | 107.3° | 107.3° |
| C15 | C2 | H4 | 110.0° | 110.0° |
| N17 | C15 | O16 | 123.0° | 123.0° |
| C15 | N17 | C18 | 130.4° | 130.4° |
| C15 | N17 | H12 | 114.8° | 114.8° |
| N20 | C18 | N17 | 115.7° | 115.7° |
| N20 | C18 | O19 | 123.9° | 123.9° |
| C18 | N20 | H13 | 120.0° | 120.0° |
| C18 | N20 | H14 | 120.0° | 120.0° |
| N17 | C18 | O19 | 120.3° | 120.3° |
| C18 | N17 | H12 | 114.8° | 114.8° |
| C12 | C11 | C10 | 59.8° | 59.8° |
| C11 | C12 | C10 | 60.1° | 60.1° |
| C12 | C11 | H7 | 120.0° | 120.0° |
| C12 | C11 | H8 | 120.0° | 120.0° |
| C11 | C12 | H9 | 120.0° | 120.0° |
| C11 | C12 | H10 | 120.0° | 120.0° |
| C11 | C10 | C12 | 60.1° | 60.1° |
| C11 | C10 | H6 | 115.6° | 115.6° |
| C10 | C11 | H7 | 120.0° | 120.0° |
| C10 | C11 | H8 | 120.0° | 120.0° |
| C12 | C10 | H6 | 115.7° | 115.7° |
| C10 | C12 | H9 | 120.0° | 120.0° |
| C10 | C12 | H10 | 120.0° | 120.0° |
| C1 | C2 | N3 | 108.0° | 108.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.9° | 109.9° |
| N3 | C2 | H4 | 111.0° | 111.0° |
| C2 | N3 | H11 | 106.6° | 106.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H13 | N20 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C7 | C6 | C5 | 176.8° | 176.8° |
| C13 | C7 | C6 | C8 | 177.5° | 177.5° |
| C13 | C7 | C8 | C9 | 175.8° | 175.8° |
| C13 | C7 | C8 | H5 | 4.2° | 4.2° |
| N14 | C13 | C7 | C6 | 60.6° | 60.6° |
| N14 | C13 | C7 | C8 | 116.9° | 116.9° |
| C5 | C6 | C7 | C8 | 0.7° | 0.7° |
| C6 | C5 | C4 | C9 | 2.9° | 2.9° |
| C6 | C5 | C4 | N3 | 177.6° | 177.6° |
| C7 | C6 | C5 | C4 | 1.6° | 1.6° |
| C6 | C7 | C8 | C9 | 1.7° | 1.7° |
| C6 | C7 | C8 | H5 | 178.3° | 178.3° |
| C5 | C4 | C9 | C8 | 1.9° | 1.9° |
| C5 | C4 | C9 | N3 | 179.5° | 179.5° |
| C5 | C4 | C9 | C10 | 178.3° | 178.3° |
| C5 | C4 | N3 | C2 | 7.0° | 7.0° |
| C5 | C4 | N3 | H11 | 128.6° | 128.6° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.4° | 0.4° |
| C7 | C8 | C9 | C10 | 175.9° | 175.9° |
| C8 | C9 | C4 | C10 | 176.4° | 176.4° |
| C8 | C9 | C4 | N3 | 178.6° | 178.6° |
| C8 | C9 | C10 | C11 | 88.7° | 88.7° |
| C8 | C9 | C10 | C12 | 18.8° | 18.8° |
| C8 | C9 | C10 | H6 | 127.0° | 127.0° |
| C4 | C9 | C10 | C11 | 87.5° | 87.5° |
| C4 | C9 | C10 | C12 | 157.4° | 157.4° |
| C9 | C4 | N3 | C2 | 172.5° | 172.5° |
| C4 | C9 | C8 | H5 | 179.7° | 179.7° |
| C4 | C9 | C10 | H6 | 56.7° | 56.7° |
| C9 | C4 | N3 | H11 | 50.9° | 50.9° |
| C10 | C9 | C4 | N3 | 2.2° | 2.2° |
| C9 | C10 | C12 | C11 | 108.0° | 108.0° |
| C9 | C10 | C11 | H6 | 144.3° | 144.3° |
| C9 | C10 | C12 | H6 | 145.9° | 145.9° |
| C10 | C9 | C8 | H5 | 4.1° | 4.1° |
| C9 | C10 | C11 | H7 | 141.0° | 141.0° |
| C9 | C10 | C11 | H8 | 0.1° | 0.1° |
| C9 | C10 | C12 | H9 | 1.5° | 1.5° |
| C9 | C10 | C12 | H10 | 142.5° | 142.5° |
| C4 | N3 | C2 | C15 | 160.8° | 160.8° |
| C4 | N3 | C2 | C1 | 80.0° | 80.0° |
| C4 | N3 | C2 | H11 | 121.6° | 121.6° |
| C4 | N3 | C2 | H4 | 40.6° | 40.6° |
| C2 | C15 | N17 | O16 | 179.7° | 179.7° |
| C2 | C15 | N17 | C18 | 178.9° | 178.9° |
| C15 | C2 | C1 | N3 | 117.2° | 117.2° |
| C15 | C2 | C1 | H4 | 121.6° | 121.6° |
| C15 | C2 | N3 | H4 | 120.2° | 120.2° |
| C15 | C2 | C1 | H1 | 180.0° | 180.0° |
| C15 | C2 | C1 | H2 | 60.0° | 60.0° |
| C15 | C2 | C1 | H3 | 60.0° | 60.0° |
| C15 | C2 | N3 | H11 | 77.6° | 77.6° |
| C2 | C15 | N17 | H12 | 1.1° | 1.1° |
| C15 | N17 | C18 | N20 | 0.4° | 0.4° |
| C15 | N17 | C18 | H12 | 180.0° | 180.0° |
| C15 | N17 | C18 | O19 | 176.7° | 176.7° |
| N17 | C15 | C2 | C1 | 80.0° | 80.0° |
| N17 | C15 | C2 | N3 | 162.4° | 162.4° |
| N17 | C15 | C2 | H4 | 41.6° | 41.6° |
| O16 | C15 | N17 | C18 | 0.9° | 0.9° |
| O16 | C15 | C2 | C1 | 99.8° | 99.8° |
| O16 | C15 | C2 | N3 | 17.8° | 17.8° |
| O16 | C15 | C2 | H4 | 138.7° | 138.7° |
| O16 | C15 | N17 | H12 | 179.1° | 179.1° |
| N20 | C18 | N17 | O19 | 176.3° | 176.3° |
| N20 | C18 | N17 | H12 | 179.6° | 179.6° |
| C18 | N20 | H13 | H14 | 180.0° | 180.0° |
| N17 | C18 | N20 | H13 | 176.2° | 176.2° |
| N17 | C18 | N20 | H14 | 3.8° | 3.8° |
| O19 | C18 | N17 | H12 | 3.3° | 3.3° |
| O19 | C18 | N20 | H13 | 0.0° | 0.0° |
| O19 | C18 | N20 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 109.4° | 109.4° |
| C12 | C11 | C10 | H8 | 109.4° | 109.4° |
| C11 | C12 | C10 | H9 | 109.5° | 109.5° |
| C11 | C12 | C10 | H10 | 109.5° | 109.5° |
| C12 | C11 | C10 | H6 | 106.2° | 106.2° |
| C12 | C11 | H7 | H8 | 144.9° | 144.9° |
| C11 | C12 | H9 | H10 | 144.7° | 144.7° |
| C10 | C11 | H7 | H8 | 144.8° | 144.8° |
| C10 | C12 | H9 | H10 | 144.6° | 144.6° |
| C1 | C2 | N3 | H4 | 120.5° | 120.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N3 | H11 | 41.6° | 41.6° |
| N3 | C2 | C1 | H1 | 62.8° | 62.8° |
| N3 | C2 | C1 | H2 | 57.2° | 57.2° |
| N3 | C2 | C1 | H3 | 177.2° | 177.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 58.4° | 58.4° |
| H2 | C1 | C2 | H4 | 178.4° | 178.4° |
| H3 | C1 | C2 | H4 | 61.6° | 61.6° |
| H4 | C2 | N3 | H11 | 162.1° | 162.1° |
| H6 | C10 | C11 | H7 | 3.3° | 3.3° |
| H6 | C10 | C11 | H8 | 144.4° | 144.4° |
| H6 | C10 | C12 | H9 | 144.4° | 144.4° |
| H6 | C10 | C12 | H10 | 3.5° | 3.5° |
| H7 | C11 | C12 | H9 | 141.1° | 141.1° |
| H7 | C11 | C12 | H10 | 0.1° | 0.1° |
| H8 | C11 | C12 | H9 | 0.1° | 0.1° |
| H8 | C11 | C12 | H10 | 141.1° | 141.1° |
