A1DXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C12 | sing | 1.53Å | 1.55Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | O1 | sing | 1.43Å | 1.41Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C6 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.71Å | |
| C9 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 110.2° | 109.2° |
| C3 | C4 | C5 | 111.4° | 109.3° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.6° |
| C3 | C2 | C1 | 112.5° | 109.4° |
| C3 | C2 | C12 | 111.6° | 109.3° |
| C3 | C2 | H4 | 106.5° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.6° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C4 | C5 | N1 | 110.1° | 109.5° |
| C5 | C4 | H7 | 109.0° | 109.5° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| C4 | C5 | H9 | 109.3° | 109.4° |
| C4 | C5 | H10 | 109.3° | 109.4° |
| C1 | C2 | C12 | 112.8° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C1 | C2 | H4 | 106.5° | 109.6° |
| C2 | C12 | C13 | 114.3° | 109.4° |
| C2 | C12 | N1 | 109.3° | 109.6° |
| C2 | C12 | H14 | 107.5° | 109.4° |
| C12 | C2 | H4 | 106.4° | 109.5° |
| C5 | N1 | C12 | 117.7° | 111.2° |
| C5 | N1 | C6 | 122.2° | 111.0° |
| N1 | C5 | H9 | 109.3° | 109.5° |
| N1 | C5 | H10 | 109.3° | 109.5° |
| C12 | C13 | O1 | 110.2° | 109.4° |
| C13 | C12 | N1 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.3° | 109.5° |
| C12 | C13 | H16 | 109.3° | 109.5° |
| C13 | C12 | H14 | 107.6° | 109.4° |
| O1 | C13 | H15 | 109.3° | 109.4° |
| O1 | C13 | H16 | 109.3° | 109.5° |
| C13 | O1 | H17 | 109.5° | 114.0° |
| C12 | N1 | C6 | 119.5° | 111.0° |
| N1 | C12 | H14 | 108.6° | 109.5° |
| N1 | C6 | C11 | 123.7° | 120.9° |
| N1 | C6 | N2 | 118.2° | 120.8° |
| C11 | C6 | N2 | 118.1° | 118.3° |
| C6 | C11 | C10 | 137.0° | 135.1° |
| C6 | C11 | C8 | 115.3° | 118.7° |
| C6 | N2 | C7 | 119.8° | 121.0° |
| C11 | C10 | C9 | 104.9° | 106.7° |
| C10 | C11 | C8 | 107.7° | 106.3° |
| C11 | C10 | H13 | 127.6° | 126.6° |
| C10 | C9 | CL1 | 130.6° | 125.1° |
| C10 | C9 | N4 | 111.9° | 109.8° |
| C9 | C10 | H13 | 127.5° | 126.7° |
| C11 | C8 | N4 | 107.5° | 107.1° |
| C11 | C8 | N3 | 126.7° | 118.5° |
| N2 | C7 | N3 | 128.6° | 122.7° |
| N2 | C7 | H11 | 115.7° | 118.6° |
| CL1 | C9 | N4 | 117.4° | 125.1° |
| C9 | N4 | C8 | 108.0° | 110.1° |
| C9 | N4 | H12 | 126.1° | 125.0° |
| N4 | C8 | N3 | 125.8° | 134.3° |
| C8 | N4 | H12 | 126.0° | 124.9° |
| C8 | N3 | C7 | 111.5° | 120.8° |
| N3 | C7 | H11 | 115.7° | 118.7° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H5 | 120.1° | 119.9° |
| C4 | C3 | C2 | H6 | 120.1° | 119.9° |
| C3 | C4 | C5 | H7 | 120.3° | 119.9° |
| C3 | C4 | C5 | H8 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 177.4° | 177.6° |
| C4 | C3 | C2 | C12 | 54.6° | 57.6° |
| C3 | C4 | C5 | N1 | 53.4° | 59.1° |
| C4 | C3 | C2 | H4 | 61.1° | 62.3° |
| C4 | C3 | H5 | H6 | 119.6° | 120.1° |
| C3 | C4 | H7 | H8 | 119.1° | 120.1° |
| C3 | C4 | C5 | H9 | 173.5° | 179.2° |
| C3 | C4 | C5 | H10 | 66.8° | 60.9° |
| C2 | C3 | C4 | C5 | 55.1° | 57.6° |
| C3 | C2 | C1 | C12 | 127.4° | 119.8° |
| C3 | C2 | C1 | H4 | 116.3° | 120.1° |
| C3 | C2 | C12 | H4 | 115.8° | 120.0° |
| C3 | C2 | C12 | C13 | 70.8° | 60.8° |
| C3 | C2 | C12 | N1 | 52.2° | 59.2° |
| C3 | C2 | C12 | H14 | 169.9° | 179.2° |
| C3 | C2 | C1 | H2 | 180.0° | 59.8° |
| C3 | C2 | C1 | H3 | 60.0° | 60.2° |
| C3 | C2 | C1 | H1 | 60.0° | 179.8° |
| C2 | C3 | H5 | H6 | 119.7° | 120.2° |
| C2 | C3 | C4 | H7 | 65.2° | 62.3° |
| C2 | C3 | C4 | H8 | 175.4° | 177.6° |
| C4 | C5 | N1 | H9 | 120.1° | 120.0° |
| C4 | C5 | N1 | H10 | 120.1° | 120.0° |
| C4 | C5 | N1 | C12 | 55.0° | 61.7° |
| C4 | C5 | N1 | C6 | 133.3° | 174.1° |
| C5 | C4 | C3 | H5 | 65.1° | 177.6° |
| C5 | C4 | C3 | H6 | 175.2° | 62.3° |
| C5 | C4 | H7 | H8 | 119.1° | 120.1° |
| C4 | C5 | H9 | H10 | 119.7° | 119.9° |
| C1 | C2 | C12 | H4 | 116.4° | 120.2° |
| C1 | C2 | C12 | C13 | 57.0° | 59.1° |
| C1 | C2 | C12 | N1 | 179.9° | 179.1° |
| C1 | C2 | C12 | H14 | 62.3° | 60.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 62.5° | 62.5° |
| C1 | C2 | C3 | H6 | 57.3° | 57.7° |
| C2 | C12 | N1 | C5 | 54.0° | 61.7° |
| C2 | C12 | C13 | N1 | 123.0° | 120.1° |
| C2 | C12 | C13 | H14 | 119.2° | 119.9° |
| C2 | C12 | C13 | O1 | 178.6° | 174.3° |
| C2 | C12 | N1 | H14 | 116.9° | 120.0° |
| C2 | C12 | N1 | C6 | 134.1° | 174.2° |
| C2 | C12 | C13 | H15 | 58.5° | 65.8° |
| C2 | C12 | C13 | H16 | 61.3° | 54.2° |
| C12 | C2 | C1 | H2 | 52.6° | 60.0° |
| C12 | C2 | C1 | H3 | 67.4° | 180.0° |
| C12 | C2 | C1 | H1 | 172.6° | 60.0° |
| C12 | C2 | C3 | H5 | 65.5° | 177.5° |
| C12 | C2 | C3 | H6 | 174.7° | 62.2° |
| C5 | N1 | C12 | C13 | 71.9° | 58.3° |
| C5 | N1 | C12 | C6 | 171.9° | 124.1° |
| C5 | N1 | C6 | C11 | 20.5° | 164.7° |
| C5 | N1 | C6 | N2 | 159.1° | 15.4° |
| C5 | N1 | C12 | H14 | 170.9° | 178.2° |
| N1 | C5 | C4 | H7 | 66.9° | 60.8° |
| N1 | C5 | C4 | H8 | 173.7° | 179.1° |
| N1 | C5 | H9 | H10 | 119.7° | 120.0° |
| C12 | C13 | O1 | H15 | 120.1° | 120.0° |
| C12 | C13 | O1 | H16 | 120.1° | 120.0° |
| C13 | C12 | N1 | H14 | 117.2° | 120.0° |
| C13 | C12 | N1 | C6 | 100.1° | 65.8° |
| C12 | C13 | H15 | H16 | 119.7° | 120.0° |
| C13 | C12 | C2 | H4 | 173.4° | 179.2° |
| C12 | C13 | O1 | H17 | 180.0° | 179.9° |
| O1 | C13 | C12 | N1 | 55.7° | 65.6° |
| O1 | C13 | H15 | H16 | 119.7° | 120.0° |
| O1 | C13 | C12 | H14 | 62.2° | 54.4° |
| C12 | N1 | C6 | C11 | 151.1° | 71.1° |
| C12 | N1 | C6 | N2 | 29.4° | 108.9° |
| N1 | C12 | C13 | H15 | 64.4° | 54.3° |
| N1 | C12 | C13 | H16 | 175.8° | 174.3° |
| N1 | C12 | C2 | H4 | 63.6° | 60.8° |
| C12 | N1 | C5 | H9 | 175.1° | 178.3° |
| C12 | N1 | C5 | H10 | 65.1° | 58.3° |
| N1 | C6 | C11 | N2 | 179.6° | 179.9° |
| N1 | C6 | C11 | C10 | 2.8° | 0.2° |
| N1 | C6 | C11 | C8 | 179.7° | 180.0° |
| N1 | C6 | N2 | C7 | 179.1° | 180.0° |
| C6 | N1 | C12 | H14 | 17.1° | 54.1° |
| C6 | N1 | C5 | H9 | 13.2° | 54.1° |
| C6 | N1 | C5 | H10 | 106.6° | 65.9° |
| C6 | C11 | C10 | C8 | 177.7° | 179.8° |
| C6 | C11 | C10 | C9 | 178.2° | 179.8° |
| C11 | C6 | N2 | C7 | 0.5° | 0.0° |
| C6 | C11 | C8 | N4 | 179.3° | 179.8° |
| C6 | C11 | C8 | N3 | 1.1° | 0.2° |
| C6 | C11 | C10 | H13 | 1.8° | 0.2° |
| N2 | C6 | C11 | C10 | 177.7° | 179.7° |
| N2 | C6 | C11 | C8 | 0.1° | 0.1° |
| C6 | N2 | C7 | N3 | 0.3° | 0.3° |
| C6 | N2 | C7 | H11 | 179.7° | 179.7° |
| C11 | C10 | C9 | H13 | 180.0° | 179.9° |
| C11 | C10 | C9 | CL1 | 177.8° | 179.9° |
| C11 | C10 | C9 | N4 | 0.3° | 0.0° |
| C10 | C11 | C8 | N4 | 1.1° | 0.0° |
| C10 | C11 | C8 | N3 | 179.3° | 180.0° |
| C9 | C10 | C11 | C8 | 0.5° | 0.0° |
| C10 | C9 | CL1 | N4 | 178.0° | 180.0° |
| C10 | C9 | N4 | C8 | 1.0° | 0.0° |
| C10 | C9 | N4 | H12 | 179.0° | 180.0° |
| C11 | C8 | N4 | C9 | 1.2° | 0.0° |
| C11 | C8 | N4 | N3 | 179.6° | 179.9° |
| C11 | C8 | N3 | C7 | 1.2° | 0.5° |
| C8 | C11 | C10 | H13 | 179.5° | 180.0° |
| C11 | C8 | N4 | H12 | 178.8° | 180.0° |
| N2 | C7 | N3 | C8 | 0.5° | 0.5° |
| N2 | C7 | N3 | H11 | 180.0° | 179.4° |
| CL1 | C9 | N4 | C8 | 177.4° | 180.0° |
| CL1 | C9 | C10 | H13 | 2.1° | 0.0° |
| CL1 | C9 | N4 | H12 | 2.6° | 0.0° |
| C9 | N4 | C8 | H12 | 180.0° | 180.0° |
| C9 | N4 | C8 | N3 | 179.1° | 180.0° |
| N4 | C9 | C10 | H13 | 179.8° | 180.0° |
| N4 | C8 | N3 | C7 | 179.3° | 179.5° |
| C8 | N3 | C7 | H11 | 179.5° | 180.0° |
| N3 | C8 | N4 | H12 | 0.9° | 0.0° |
| H15 | C13 | C12 | H14 | 177.7° | 174.3° |
| H15 | C13 | O1 | H17 | 59.9° | 60.1° |
| H16 | C13 | C12 | H14 | 58.0° | 65.7° |
| H16 | C13 | O1 | H17 | 59.9° | 59.9° |
| H14 | C12 | C2 | H4 | 54.1° | 59.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 63.7° | 179.9° |
| H3 | C1 | C2 | H4 | 176.3° | 59.9° |
| H1 | C1 | C2 | H4 | 56.3° | 60.1° |
| H4 | C2 | C3 | H5 | 178.8° | 57.6° |
| H4 | C2 | C3 | H6 | 59.0° | 177.8° |
| H5 | C3 | C4 | H7 | 174.6° | 57.7° |
| H5 | C3 | C4 | H8 | 55.2° | 62.5° |
| H6 | C3 | C4 | H7 | 54.9° | 177.8° |
| H6 | C3 | C4 | H8 | 64.5° | 57.7° |
| H7 | C4 | C5 | H9 | 53.2° | 59.3° |
| H7 | C4 | C5 | H10 | 173.0° | 179.2° |
| H8 | C4 | C5 | H9 | 66.2° | 60.8° |
| H8 | C4 | C5 | H10 | 53.5° | 59.1° |
