A1DXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | C1 | sing | 1.34Å | 1.33Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C11 | sing | 1.38Å | 1.40Å | |
| C11 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | I1 | sing | 2.10Å | 2.08Å | |
| C14 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.1° | 120.0° |
| C9 | C10 | C5 | 121.0° | 120.0° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C10 | C9 | H9 | 120.5° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.5° | 120.0° |
| C10 | C5 | C4 | 118.5° | 120.0° |
| C10 | C5 | C6 | 119.5° | 120.0° |
| C5 | C10 | H10 | 119.5° | 120.0° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C4 | C3 | C2 | 103.0° | 101.8° |
| C3 | C4 | C5 | 118.3° | 110.2° |
| C3 | C4 | N1 | 102.0° | 105.5° |
| C4 | C3 | H3 | 111.1° | 111.0° |
| C4 | C3 | H4 | 111.1° | 110.9° |
| C3 | C4 | H5 | 106.6° | 110.2° |
| C3 | C2 | C1 | 101.9° | 104.2° |
| C3 | C2 | H1 | 111.3° | 110.5° |
| C3 | C2 | H2 | 111.3° | 110.6° |
| C2 | C3 | H3 | 111.1° | 110.8° |
| C2 | C3 | H4 | 111.1° | 111.2° |
| C4 | C5 | C6 | 122.0° | 120.0° |
| C5 | C4 | N1 | 114.8° | 110.4° |
| C5 | C4 | H5 | 106.8° | 110.3° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C4 | N1 | C1 | 113.5° | 111.3° |
| C4 | N1 | N2 | 120.7° | 124.4° |
| N1 | C4 | H5 | 107.7° | 110.1° |
| C7 | C6 | H6 | 120.3° | 120.0° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C2 | C1 | N1 | 109.1° | 110.1° |
| C2 | C1 | O1 | 124.8° | 125.0° |
| C1 | C2 | H1 | 111.3° | 110.5° |
| C1 | C2 | H2 | 111.3° | 110.5° |
| C1 | N1 | N2 | 125.7° | 124.3° |
| N1 | C1 | O1 | 126.1° | 124.9° |
| N1 | N2 | C11 | 124.7° | 120.0° |
| N1 | N2 | H11 | 105.6° | 120.0° |
| N2 | C11 | N3 | 122.1° | 120.9° |
| N2 | C11 | C16 | 119.4° | 120.8° |
| C11 | N2 | H11 | 105.5° | 120.0° |
| N3 | C11 | C16 | 118.5° | 118.3° |
| C11 | N3 | C12 | 119.0° | 121.1° |
| C11 | C16 | C15 | 135.3° | 135.1° |
| C11 | C16 | C13 | 116.2° | 118.6° |
| C16 | C15 | C14 | 104.9° | 106.8° |
| C15 | C16 | C13 | 108.6° | 106.2° |
| C16 | C15 | H14 | 127.5° | 126.6° |
| C15 | C14 | I1 | 124.6° | 125.1° |
| C15 | C14 | N5 | 111.8° | 109.8° |
| C14 | C15 | H14 | 127.6° | 126.6° |
| N3 | C12 | N4 | 129.0° | 122.7° |
| N3 | C12 | H12 | 115.5° | 118.6° |
| C16 | C13 | N5 | 106.4° | 107.2° |
| C16 | C13 | N4 | 125.7° | 118.5° |
| I1 | C14 | N5 | 123.6° | 125.1° |
| C14 | N5 | C13 | 108.4° | 110.0° |
| C14 | N5 | H13 | 125.8° | 125.0° |
| C12 | N4 | C13 | 111.7° | 120.7° |
| N4 | C12 | H12 | 115.5° | 118.6° |
| N5 | C13 | N4 | 127.9° | 134.3° |
| C13 | N5 | H13 | 125.8° | 125.0° |
| H1 | C2 | H2 | 109.5° | 110.5° |
| H3 | C3 | H4 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H9 | 180.0° | 179.5° |
| C9 | C10 | C5 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.1° | 0.5° |
| C9 | C10 | C5 | C4 | 179.8° | 179.8° |
| C9 | C10 | C5 | C6 | 0.3° | 0.2° |
| C10 | C9 | C8 | H8 | 179.9° | 179.8° |
| C8 | C9 | C10 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.2° | 0.3° |
| C8 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C8 | C7 | H7 | 179.8° | 179.7° |
| C10 | C5 | C4 | C3 | 145.5° | 100.0° |
| C10 | C5 | C4 | C6 | 179.5° | 180.0° |
| C10 | C5 | C4 | N1 | 93.9° | 143.8° |
| C10 | C5 | C6 | C7 | 0.4° | 0.1° |
| C10 | C5 | C4 | H5 | 25.4° | 21.9° |
| C10 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C10 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.6° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| C4 | C3 | C2 | H3 | 119.0° | 118.1° |
| C4 | C3 | C2 | H4 | 119.0° | 118.2° |
| C3 | C4 | C5 | N1 | 120.6° | 116.2° |
| C3 | C4 | C5 | H5 | 120.1° | 122.0° |
| C3 | C4 | C5 | C6 | 35.0° | 80.0° |
| C3 | C4 | N1 | H5 | 112.0° | 118.9° |
| C4 | C3 | C2 | C1 | 29.6° | 24.8° |
| C3 | C4 | N1 | C1 | 21.5° | 16.6° |
| C3 | C4 | N1 | N2 | 161.1° | 163.0° |
| C4 | C3 | C2 | H1 | 89.1° | 143.5° |
| C4 | C3 | C2 | H2 | 148.4° | 93.9° |
| C4 | C3 | H3 | H4 | 123.0° | 123.7° |
| C2 | C3 | C4 | C5 | 158.0° | 144.4° |
| C2 | C3 | C4 | N1 | 31.0° | 25.2° |
| C3 | C2 | C1 | H1 | 118.8° | 118.6° |
| C3 | C2 | C1 | H2 | 118.8° | 118.8° |
| C3 | C2 | C1 | N1 | 18.0° | 16.5° |
| C3 | C2 | C1 | O1 | 160.9° | 163.8° |
| C3 | C2 | H1 | H2 | 123.5° | 122.7° |
| C2 | C3 | H3 | H4 | 123.0° | 124.0° |
| C2 | C3 | C4 | H5 | 81.8° | 93.6° |
| C5 | C4 | N1 | H5 | 118.8° | 122.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | N1 | C1 | 150.8° | 135.7° |
| C5 | C4 | N1 | N2 | 31.9° | 43.9° |
| C4 | C5 | C10 | H10 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 83.0° | 26.5° |
| C5 | C4 | C3 | H4 | 39.0° | 97.2° |
| C4 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C5 | C4 | N1 | 85.6° | 36.2° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C10 | H10 | 179.7° | 179.9° |
| C6 | C5 | C4 | H5 | 155.1° | 158.1° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C4 | N1 | C1 | C2 | 2.3° | 0.0° |
| C4 | N1 | C1 | N2 | 177.2° | 179.7° |
| C4 | N1 | C1 | O1 | 178.8° | 179.7° |
| C4 | N1 | N2 | C11 | 129.8° | 104.9° |
| N1 | C4 | C3 | H3 | 150.0° | 92.7° |
| N1 | C4 | C3 | H4 | 88.0° | 143.6° |
| C4 | N1 | N2 | H11 | 7.8° | 75.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C2 | C1 | N1 | O1 | 178.9° | 179.7° |
| C2 | C1 | N1 | N2 | 179.5° | 179.6° |
| C1 | C2 | H1 | H2 | 123.5° | 122.6° |
| C1 | C2 | C3 | H3 | 148.6° | 93.2° |
| C1 | C2 | C3 | H4 | 89.3° | 143.0° |
| C1 | N1 | N2 | C11 | 53.2° | 75.5° |
| N1 | C1 | C2 | H1 | 100.8° | 135.2° |
| N1 | C1 | C2 | H2 | 136.7° | 102.3° |
| C1 | N1 | C4 | H5 | 90.4° | 102.3° |
| C1 | N1 | N2 | H11 | 175.2° | 104.6° |
| N2 | N1 | C1 | O1 | 1.6° | 0.6° |
| N1 | N2 | C11 | H11 | 122.1° | 179.9° |
| N1 | N2 | C11 | N3 | 7.9° | 0.1° |
| N1 | N2 | C11 | C16 | 172.1° | 180.0° |
| N2 | N1 | C4 | H5 | 86.9° | 78.1° |
| O1 | C1 | C2 | H1 | 80.3° | 45.1° |
| O1 | C1 | C2 | H2 | 42.1° | 77.4° |
| N2 | C11 | N3 | C16 | 180.0° | 179.9° |
| N2 | C11 | C16 | C15 | 0.5° | 0.1° |
| N2 | C11 | N3 | C12 | 179.6° | 180.0° |
| N2 | C11 | C16 | C13 | 179.7° | 179.9° |
| N3 | C11 | C16 | C15 | 179.5° | 180.0° |
| N3 | C11 | C16 | C13 | 0.3° | 0.0° |
| C11 | N3 | C12 | N4 | 0.2° | 0.2° |
| C11 | N3 | C12 | H12 | 179.8° | 179.7° |
| N3 | C11 | N2 | H11 | 114.2° | 180.0° |
| C11 | C16 | C15 | C13 | 179.2° | 180.0° |
| C11 | C16 | C15 | C14 | 178.9° | 180.0° |
| C16 | C11 | N3 | C12 | 0.4° | 0.1° |
| C11 | C16 | C13 | N5 | 179.7° | 180.0° |
| C11 | C16 | C13 | N4 | 0.1° | 0.3° |
| C11 | C16 | C15 | H14 | 1.1° | 0.0° |
| C16 | C11 | N2 | H11 | 65.8° | 0.1° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | I1 | 179.1° | 180.0° |
| C16 | C15 | C14 | N5 | 0.9° | 0.0° |
| C15 | C16 | C13 | N5 | 0.3° | 0.0° |
| C15 | C16 | C13 | N4 | 179.3° | 179.7° |
| C14 | C15 | C16 | C13 | 0.3° | 0.0° |
| C15 | C14 | I1 | N5 | 178.1° | 180.0° |
| C15 | C14 | N5 | C13 | 1.1° | 0.0° |
| C15 | C14 | N5 | H13 | 178.9° | 179.7° |
| N3 | C12 | N4 | H12 | 180.0° | 179.5° |
| N3 | C12 | N4 | C13 | 0.2° | 0.5° |
| C16 | C13 | N5 | C14 | 0.8° | 0.0° |
| C16 | C13 | N4 | C12 | 0.3° | 0.5° |
| C16 | C13 | N5 | N4 | 179.6° | 179.7° |
| C13 | C16 | C15 | H14 | 179.7° | 180.0° |
| C16 | C13 | N5 | H13 | 179.2° | 179.7° |
| I1 | C14 | N5 | C13 | 179.4° | 180.0° |
| I1 | C14 | C15 | H14 | 0.9° | 0.0° |
| I1 | C14 | N5 | H13 | 0.7° | 0.3° |
| C14 | N5 | C13 | H13 | 180.0° | 179.7° |
| C14 | N5 | C13 | N4 | 178.8° | 179.7° |
| N5 | C14 | C15 | H14 | 179.1° | 180.0° |
| C12 | N4 | C13 | N5 | 179.8° | 179.8° |
| C13 | N4 | C12 | H12 | 179.8° | 179.9° |
| N4 | C13 | N5 | H13 | 1.2° | 0.0° |
| H10 | C10 | C9 | H9 | 0.2° | 0.3° |
| H1 | C2 | C3 | H3 | 29.8° | 25.4° |
| H1 | C2 | C3 | H4 | 151.9° | 98.3° |
| H2 | C2 | C3 | H3 | 92.6° | 148.0° |
| H2 | C2 | C3 | H4 | 29.4° | 24.3° |
| H3 | C3 | C4 | H5 | 37.2° | 148.5° |
| H4 | C3 | C4 | H5 | 159.2° | 24.8° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.3° |
