XPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N | sing | 1.47Å | 1.45Å | |
| N | C4 | sing | 1.47Å | 1.45Å | |
| O4 | C5 | sing | 1.43Å | 1.40Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C2 | O2 | sing | 1.43Å | 1.40Å | |
| C2 | C | sing | 1.53Å | 1.53Å | |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C | O | sing | 1.43Å | 1.40Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N | C4 | 109.4° | 111.0° |
| N | C6 | H8 | 109.5° | 109.4° |
| N | C6 | H9 | 109.5° | 109.5° |
| N | C6 | H10 | 109.5° | 109.5° |
| C6 | N | H11 | 109.5° | 111.0° |
| N | C4 | C2 | 109.6° | 109.5° |
| N | C4 | H4 | 109.5° | 109.5° |
| N | C4 | H5 | 109.4° | 109.5° |
| C4 | N | H11 | 109.5° | 111.0° |
| O4 | C5 | C3 | 109.4° | 109.5° |
| O4 | C5 | H6 | 109.5° | 109.5° |
| O4 | C5 | H7 | 109.5° | 109.5° |
| C5 | O4 | H18 | 109.5° | 114.0° |
| C4 | C2 | O2 | 109.4° | 109.4° |
| C4 | C2 | C | 109.2° | 109.5° |
| C4 | C2 | H2 | 109.0° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.4° |
| C2 | C4 | H5 | 109.4° | 109.5° |
| O1 | C1 | C | 111.0° | 109.5° |
| O1 | C1 | C3 | 109.4° | 109.5° |
| O1 | C1 | H1 | 110.1° | 109.4° |
| C1 | O1 | H15 | 109.5° | 114.0° |
| O2 | C2 | C | 109.6° | 109.5° |
| O2 | C2 | H2 | 110.8° | 109.4° |
| C2 | O2 | H16 | 109.5° | 114.0° |
| C2 | C | C1 | 111.3° | 109.5° |
| C2 | C | O | 109.3° | 109.5° |
| C | C2 | H2 | 108.9° | 109.5° |
| C2 | C | H13 | 108.3° | 109.5° |
| C5 | C3 | C1 | 109.7° | 109.5° |
| C5 | C3 | O3 | 109.3° | 109.5° |
| C5 | C3 | H3 | 108.7° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.4° |
| C1 | C | O | 109.6° | 109.5° |
| C | C1 | C3 | 109.7° | 109.5° |
| C | C1 | H1 | 108.3° | 109.5° |
| C1 | C | H13 | 108.3° | 109.5° |
| O | C | H13 | 110.0° | 109.4° |
| C | O | H14 | 109.5° | 114.0° |
| C1 | C3 | O3 | 109.9° | 109.4° |
| C3 | C1 | H1 | 108.3° | 109.5° |
| C1 | C3 | H3 | 108.7° | 109.5° |
| O3 | C3 | H3 | 110.4° | 109.4° |
| C3 | O3 | H17 | 109.5° | 113.9° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H8 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N | C4 | H11 | 120.0° | 124.0° |
| C6 | N | C4 | C2 | 121.9° | 179.9° |
| C6 | N | C4 | H4 | 118.1° | 60.0° |
| C6 | N | C4 | H5 | 1.9° | 60.0° |
| N | C6 | H8 | H9 | 120.0° | 119.9° |
| N | C6 | H8 | H10 | 120.0° | 120.0° |
| N | C6 | H9 | H10 | 120.0° | 120.1° |
| N | C4 | C2 | H4 | 120.0° | 120.0° |
| N | C4 | C2 | H5 | 120.0° | 120.0° |
| N | C4 | C2 | O2 | 69.5° | 65.0° |
| N | C4 | C2 | C | 170.6° | 175.0° |
| N | C4 | C2 | H2 | 51.7° | 54.9° |
| N | C4 | H4 | H5 | 119.9° | 120.0° |
| C4 | N | C6 | H8 | 180.0° | 60.0° |
| C4 | N | C6 | H9 | 60.0° | 180.0° |
| C4 | N | C6 | H10 | 60.0° | 59.9° |
| O4 | C5 | C3 | H6 | 120.0° | 120.0° |
| O4 | C5 | C3 | H7 | 120.0° | 120.0° |
| O4 | C5 | C3 | C1 | 34.9° | 175.0° |
| O4 | C5 | C3 | O3 | 155.5° | 65.0° |
| O4 | C5 | C3 | H3 | 83.9° | 55.0° |
| O4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C2 | O2 | C | 119.6° | 120.0° |
| C4 | C2 | O2 | H2 | 120.2° | 120.0° |
| C4 | C2 | C | H2 | 118.9° | 120.1° |
| C4 | C2 | C | C1 | 166.7° | 175.0° |
| C4 | C2 | C | O | 72.1° | 55.0° |
| C2 | C4 | H4 | H5 | 119.9° | 120.0° |
| C2 | C4 | N | H11 | 1.9° | 56.0° |
| C4 | C2 | C | H13 | 47.8° | 65.0° |
| C4 | C2 | O2 | H16 | 180.0° | 60.0° |
| O1 | C1 | C | C2 | 20.8° | 60.0° |
| O1 | C1 | C3 | C5 | 34.4° | 55.0° |
| O1 | C1 | C | C3 | 121.0° | 120.0° |
| O1 | C1 | C | H1 | 121.0° | 120.0° |
| O1 | C1 | C | O | 141.9° | 180.0° |
| O1 | C1 | C3 | H1 | 120.0° | 120.0° |
| O1 | C1 | C3 | O3 | 154.6° | 65.1° |
| O1 | C1 | C3 | H3 | 84.4° | 175.0° |
| O1 | C1 | C | H13 | 98.1° | 60.0° |
| O2 | C2 | C | H2 | 121.3° | 120.0° |
| O2 | C2 | C | C1 | 73.6° | 55.0° |
| O2 | C2 | C | O | 47.6° | 65.0° |
| O2 | C2 | C4 | H4 | 50.5° | 175.0° |
| O2 | C2 | C4 | H5 | 170.5° | 55.0° |
| O2 | C2 | C | H13 | 167.5° | 175.0° |
| C2 | C | C1 | O | 121.1° | 120.0° |
| C2 | C | C1 | H13 | 118.9° | 120.0° |
| C2 | C | O | H13 | 118.8° | 120.0° |
| C2 | C | C1 | C3 | 141.8° | 180.0° |
| C2 | C | C1 | H1 | 100.1° | 60.0° |
| C | C2 | C4 | H4 | 69.4° | 55.0° |
| C | C2 | C4 | H5 | 50.6° | 65.0° |
| C2 | C | O | H14 | 180.0° | 60.0° |
| C | C2 | O2 | H16 | 60.4° | 60.0° |
| C5 | C3 | C1 | C | 87.6° | 175.0° |
| C5 | C3 | C1 | O3 | 120.3° | 120.0° |
| C5 | C3 | C1 | H3 | 118.8° | 120.0° |
| C5 | C3 | O3 | H3 | 119.6° | 120.0° |
| C5 | C3 | C1 | H1 | 154.4° | 65.0° |
| C3 | C5 | H6 | H7 | 120.0° | 119.9° |
| C5 | C3 | O3 | H17 | 180.0° | 59.9° |
| C3 | C5 | O4 | H18 | 180.0° | 179.9° |
| C1 | C | O | H13 | 118.9° | 120.0° |
| C | C1 | C3 | H1 | 118.0° | 120.0° |
| C | C1 | C3 | O3 | 32.7° | 55.0° |
| C1 | C | C2 | H2 | 47.8° | 64.9° |
| C | C1 | C3 | H3 | 153.6° | 65.0° |
| C1 | C | O | H14 | 57.7° | 60.1° |
| C | C1 | O1 | H15 | 180.0° | 60.1° |
| O | C | C1 | C3 | 97.1° | 60.0° |
| O | C | C1 | H1 | 20.9° | 60.1° |
| O | C | C2 | H2 | 169.0° | 175.0° |
| C1 | C3 | O3 | H3 | 119.9° | 120.0° |
| C1 | C3 | C5 | H6 | 85.2° | 65.0° |
| C1 | C3 | C5 | H7 | 154.8° | 55.0° |
| C3 | C1 | C | H13 | 22.9° | 60.0° |
| C3 | C1 | O1 | H15 | 58.8° | 60.0° |
| C1 | C3 | O3 | H17 | 59.5° | 60.1° |
| O3 | C3 | C1 | H1 | 85.4° | 175.0° |
| O3 | C3 | C5 | H6 | 35.5° | 55.0° |
| O3 | C3 | C5 | H7 | 84.6° | 175.0° |
| H1 | C1 | C3 | H3 | 35.6° | 55.0° |
| H1 | C1 | C | H13 | 141.0° | 180.0° |
| H1 | C1 | O1 | H15 | 60.1° | 180.0° |
| H2 | C2 | C4 | H4 | 171.8° | 65.1° |
| H2 | C2 | C4 | H5 | 68.3° | 175.0° |
| H2 | C2 | C | H13 | 71.2° | 55.1° |
| H2 | C2 | O2 | H16 | 59.9° | 180.0° |
| H3 | C3 | C5 | H6 | 156.1° | 175.0° |
| H3 | C3 | C5 | H7 | 36.1° | 65.0° |
| H3 | C3 | O3 | H17 | 60.5° | 179.9° |
| H4 | C4 | N | H11 | 121.9° | 64.0° |
| H5 | C4 | N | H11 | 118.1° | 176.0° |
| H6 | C5 | O4 | H18 | 60.0° | 60.0° |
| H7 | C5 | O4 | H18 | 60.0° | 60.0° |
| H8 | C6 | H9 | H10 | 120.0° | 120.0° |
| H8 | C6 | N | H11 | 60.0° | 176.0° |
| H9 | C6 | N | H11 | 60.0° | 56.1° |
| H10 | C6 | N | H11 | 180.0° | 64.0° |
| H13 | C | O | H14 | 61.2° | 180.0° |
