X8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | sing | 1.46Å | 1.53Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C8 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| C3 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C8 | C1 | sing | 1.54Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | C4 | 109.5° | 111.0° |
| O1 | N1 | C3 | 111.1° | 111.0° |
| N1 | O1 | H16 | 109.5° | 114.0° |
| C4 | N1 | C3 | 108.8° | 111.9° |
| N1 | C4 | C5 | 111.1° | 109.7° |
| N1 | C4 | C8 | 110.0° | 109.8° |
| N1 | C4 | H12 | 109.4° | 108.9° |
| N1 | C3 | C7 | 111.4° | 109.7° |
| N1 | C3 | C2 | 110.8° | 109.7° |
| N1 | C3 | H1 | 109.1° | 109.0° |
| C5 | C4 | C8 | 108.9° | 109.8° |
| C4 | C5 | C6 | 108.7° | 108.9° |
| C4 | C5 | H7 | 109.7° | 109.6° |
| C4 | C5 | H8 | 109.7° | 109.7° |
| C5 | C4 | H12 | 108.7° | 109.3° |
| C4 | C8 | C1 | 109.6° | 108.9° |
| C4 | C8 | H4 | 109.5° | 109.6° |
| C4 | C8 | H5 | 109.4° | 109.7° |
| C8 | C4 | H12 | 108.6° | 109.3° |
| C5 | C6 | C7 | 108.7° | 108.2° |
| C5 | C6 | N2 | 110.6° | 107.7° |
| C6 | C5 | H7 | 109.7° | 109.6° |
| C6 | C5 | H8 | 109.6° | 109.5° |
| C5 | C6 | H13 | 110.0° | 110.8° |
| C7 | C3 | C2 | 108.6° | 109.7° |
| C3 | C7 | C6 | 108.2° | 108.9° |
| C7 | C3 | H1 | 108.4° | 109.3° |
| C3 | C7 | H14 | 109.8° | 109.6° |
| C3 | C7 | H15 | 109.8° | 109.6° |
| C3 | C2 | C1 | 108.4° | 109.0° |
| C2 | C3 | H1 | 108.4° | 109.4° |
| C3 | C2 | H2 | 109.7° | 109.6° |
| C3 | C2 | H3 | 109.7° | 109.6° |
| C8 | C1 | C2 | 107.5° | 108.2° |
| C8 | C1 | N2 | 108.9° | 107.6° |
| C1 | C8 | H4 | 109.4° | 109.6° |
| C1 | C8 | H5 | 109.4° | 109.6° |
| C8 | C1 | H6 | 110.6° | 110.8° |
| C7 | C6 | N2 | 107.0° | 107.8° |
| C7 | C6 | H13 | 109.8° | 111.4° |
| C6 | C7 | H14 | 109.8° | 109.5° |
| C6 | C7 | H15 | 109.8° | 109.6° |
| C2 | C1 | N2 | 107.8° | 107.8° |
| C1 | C2 | H2 | 109.7° | 109.6° |
| C1 | C2 | H3 | 109.7° | 109.5° |
| C2 | C1 | H6 | 110.6° | 110.8° |
| C6 | N2 | C1 | 115.1° | 116.8° |
| C6 | N2 | C9 | 117.3° | 121.6° |
| N2 | C6 | H13 | 110.7° | 110.8° |
| C1 | N2 | C9 | 127.1° | 121.6° |
| N2 | C1 | H6 | 111.4° | 111.5° |
| N2 | C9 | O2 | 121.4° | 120.0° |
| N2 | C9 | C10 | 118.9° | 120.0° |
| O2 | C9 | C10 | 119.7° | 120.0° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.6° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.6° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H9 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | C4 | C3 | 121.5° | 124.6° |
| O1 | N1 | C4 | C5 | 178.4° | 175.1° |
| O1 | N1 | C4 | C8 | 60.8° | 64.2° |
| O1 | N1 | C3 | C7 | 179.8° | 175.1° |
| O1 | N1 | C3 | C2 | 59.2° | 64.3° |
| O1 | N1 | C3 | H1 | 60.1° | 55.4° |
| O1 | N1 | C4 | H12 | 58.4° | 55.5° |
| N1 | C4 | C5 | C8 | 121.4° | 120.7° |
| N1 | C4 | C5 | H12 | 120.4° | 119.4° |
| N1 | C4 | C8 | H12 | 119.7° | 119.4° |
| N1 | C4 | C5 | C6 | 61.0° | 59.5° |
| C4 | N1 | C3 | C7 | 59.7° | 60.3° |
| C4 | N1 | C3 | C2 | 61.4° | 60.3° |
| N1 | C4 | C8 | C1 | 61.3° | 59.5° |
| C4 | N1 | C3 | H1 | 179.4° | 180.0° |
| N1 | C4 | C8 | H4 | 178.7° | 60.4° |
| N1 | C4 | C8 | H5 | 58.7° | 179.4° |
| N1 | C4 | C5 | H7 | 58.9° | 60.3° |
| N1 | C4 | C5 | H8 | 179.2° | 179.4° |
| C4 | N1 | O1 | H16 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 60.0° | 60.4° |
| C3 | N1 | C4 | C8 | 60.7° | 60.3° |
| N1 | C3 | C7 | C2 | 122.3° | 120.6° |
| N1 | C3 | C7 | H1 | 120.1° | 119.4° |
| N1 | C3 | C2 | H1 | 119.7° | 119.5° |
| N1 | C3 | C7 | C6 | 59.8° | 59.4° |
| N1 | C3 | C2 | C1 | 61.5° | 59.5° |
| N1 | C3 | C2 | H2 | 58.4° | 60.4° |
| N1 | C3 | C2 | H3 | 178.7° | 179.3° |
| C3 | N1 | C4 | H12 | 179.9° | 180.0° |
| N1 | C3 | C7 | H14 | 179.6° | 179.3° |
| N1 | C3 | C7 | H15 | 60.0° | 60.4° |
| C3 | N1 | O1 | H16 | 59.9° | 54.9° |
| C5 | C4 | C8 | H12 | 118.3° | 119.9° |
| C4 | C5 | C6 | H7 | 119.9° | 119.9° |
| C4 | C5 | C6 | H8 | 119.9° | 119.9° |
| C5 | C4 | C8 | C1 | 60.8° | 61.2° |
| C4 | C5 | C6 | C7 | 59.9° | 59.5° |
| C4 | C5 | C6 | N2 | 57.2° | 56.8° |
| C5 | C4 | C8 | H4 | 59.2° | 179.0° |
| C5 | C4 | C8 | H5 | 179.2° | 58.7° |
| C4 | C5 | H7 | H8 | 120.4° | 120.4° |
| C4 | C5 | C6 | H13 | 179.8° | 178.1° |
| C8 | C4 | C5 | C6 | 60.4° | 61.2° |
| C4 | C8 | C1 | H4 | 120.0° | 119.8° |
| C4 | C8 | C1 | H5 | 120.0° | 120.0° |
| C4 | C8 | C1 | C2 | 60.0° | 59.5° |
| C4 | C8 | C1 | N2 | 56.4° | 56.8° |
| C4 | C8 | H4 | H5 | 120.0° | 120.3° |
| C4 | C8 | C1 | H6 | 179.1° | 178.9° |
| C8 | C4 | C5 | H7 | 179.7° | 178.9° |
| C8 | C4 | C5 | H8 | 59.4° | 58.6° |
| C5 | C6 | C7 | C3 | 59.1° | 59.5° |
| C5 | C6 | C7 | N2 | 119.4° | 116.2° |
| C5 | C6 | C7 | H13 | 120.4° | 122.0° |
| C5 | C6 | N2 | H13 | 122.1° | 121.3° |
| C5 | C6 | N2 | C1 | 56.6° | 58.4° |
| C5 | C6 | N2 | C9 | 131.2° | 121.5° |
| C6 | C5 | H7 | H8 | 120.3° | 120.2° |
| C6 | C5 | C4 | H12 | 178.6° | 178.9° |
| C5 | C6 | C7 | H14 | 179.0° | 179.3° |
| C5 | C6 | C7 | H15 | 60.7° | 60.4° |
| C7 | C3 | C2 | H1 | 117.6° | 119.9° |
| C3 | C7 | C6 | H14 | 119.8° | 119.9° |
| C3 | C7 | C6 | H15 | 119.8° | 119.8° |
| C7 | C3 | C2 | C1 | 61.2° | 61.2° |
| C3 | C7 | C6 | N2 | 60.3° | 56.7° |
| C7 | C3 | C2 | H2 | 178.9° | 179.0° |
| C7 | C3 | C2 | H3 | 58.6° | 58.6° |
| C3 | C7 | C6 | H13 | 179.5° | 178.5° |
| C3 | C7 | H14 | H15 | 120.6° | 120.3° |
| C3 | C2 | C1 | C8 | 59.4° | 59.5° |
| C2 | C3 | C7 | C6 | 62.5° | 61.2° |
| C3 | C2 | C1 | H2 | 119.9° | 119.9° |
| C3 | C2 | C1 | H3 | 119.8° | 119.8° |
| C3 | C2 | C1 | N2 | 57.7° | 56.7° |
| C3 | C2 | H2 | H3 | 120.5° | 120.3° |
| C3 | C2 | C1 | H6 | 179.7° | 178.9° |
| C2 | C3 | C7 | H14 | 57.3° | 58.6° |
| C2 | C3 | C7 | H15 | 177.7° | 179.0° |
| C8 | C1 | C2 | N2 | 117.2° | 116.1° |
| C8 | C1 | C2 | H6 | 120.8° | 121.7° |
| C8 | C1 | N2 | C6 | 55.5° | 58.4° |
| C8 | C1 | N2 | H6 | 122.2° | 121.7° |
| C8 | C1 | N2 | C9 | 133.1° | 121.5° |
| C8 | C1 | C2 | H2 | 60.4° | 60.4° |
| C8 | C1 | C2 | H3 | 179.3° | 179.3° |
| C1 | C8 | H4 | H5 | 119.9° | 120.2° |
| C1 | C8 | C4 | H12 | 179.1° | 178.9° |
| C7 | C6 | N2 | H13 | 119.6° | 122.1° |
| C7 | C6 | N2 | C1 | 61.7° | 58.1° |
| C7 | C6 | N2 | C9 | 110.6° | 122.0° |
| C6 | C7 | C3 | H1 | 179.9° | 178.9° |
| C7 | C6 | C5 | H7 | 60.0° | 60.4° |
| C7 | C6 | C5 | H8 | 179.8° | 179.4° |
| C6 | C7 | H14 | H15 | 120.6° | 120.3° |
| C2 | C1 | N2 | C6 | 60.7° | 58.1° |
| C2 | C1 | N2 | H6 | 121.5° | 121.8° |
| C2 | C1 | N2 | C9 | 110.6° | 122.0° |
| C1 | C2 | C3 | H1 | 178.8° | 178.9° |
| C1 | C2 | H2 | H3 | 120.5° | 120.2° |
| C2 | C1 | C8 | H4 | 179.9° | 60.4° |
| C2 | C1 | C8 | H5 | 60.0° | 179.4° |
| C6 | N2 | C1 | C9 | 171.4° | 179.9° |
| C6 | N2 | C9 | O2 | 4.1° | 180.0° |
| C6 | N2 | C9 | C10 | 176.6° | 0.1° |
| C6 | N2 | C1 | H6 | 177.7° | 179.8° |
| N2 | C6 | C5 | H7 | 177.1° | 176.6° |
| N2 | C6 | C5 | H8 | 62.6° | 63.1° |
| N2 | C6 | C7 | H14 | 59.6° | 63.2° |
| N2 | C6 | C7 | H15 | 179.9° | 176.5° |
| C1 | N2 | C9 | O2 | 175.3° | 0.0° |
| C1 | N2 | C9 | C10 | 5.4° | 180.0° |
| N2 | C1 | C2 | H2 | 177.6° | 176.5° |
| N2 | C1 | C2 | H3 | 62.1° | 63.2° |
| N2 | C1 | C8 | H4 | 63.6° | 176.6° |
| N2 | C1 | C8 | H5 | 176.5° | 63.2° |
| C1 | N2 | C6 | H13 | 178.7° | 179.8° |
| N2 | C9 | O2 | C10 | 179.3° | 180.0° |
| C9 | N2 | C1 | H6 | 10.9° | 0.2° |
| N2 | C9 | C10 | H9 | 179.3° | 180.0° |
| N2 | C9 | C10 | H10 | 59.3° | 60.0° |
| N2 | C9 | C10 | H11 | 60.7° | 60.0° |
| C9 | N2 | C6 | H13 | 9.0° | 0.2° |
| O2 | C9 | C10 | H9 | 0.0° | 0.0° |
| O2 | C9 | C10 | H10 | 120.0° | 120.0° |
| O2 | C9 | C10 | H11 | 120.0° | 120.0° |
| C9 | C10 | H9 | H10 | 120.0° | 120.1° |
| C9 | C10 | H9 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| H1 | C3 | C2 | H2 | 61.3° | 59.1° |
| H1 | C3 | C2 | H3 | 59.0° | 61.2° |
| H1 | C3 | C7 | H14 | 60.3° | 61.3° |
| H1 | C3 | C7 | H15 | 60.1° | 59.0° |
| H2 | C2 | C1 | H6 | 60.4° | 61.3° |
| H3 | C2 | C1 | H6 | 59.9° | 59.0° |
| H4 | C8 | C1 | H6 | 59.1° | 61.3° |
| H4 | C8 | C4 | H12 | 59.0° | 59.1° |
| H5 | C8 | C1 | H6 | 60.9° | 58.9° |
| H5 | C8 | C4 | H12 | 60.9° | 61.2° |
| H7 | C5 | C4 | H12 | 61.5° | 59.0° |
| H7 | C5 | C6 | H13 | 60.3° | 62.0° |
| H8 | C5 | C4 | H12 | 58.7° | 61.3° |
| H8 | C5 | C6 | H13 | 59.9° | 58.2° |
| H9 | C10 | H10 | H11 | 120.0° | 119.9° |
| H13 | C6 | C7 | H14 | 60.6° | 58.6° |
| H13 | C6 | C7 | H15 | 59.7° | 61.7° |
