XPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | sing | 1.47Å | 1.45Å | |
| N | C6 | sing | 1.47Å | 1.45Å | |
| O2 | C2 | sing | 1.43Å | 1.40Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C | sing | 1.53Å | 1.53Å | |
| O | C | sing | 1.43Å | 1.40Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O4 | 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) |
| C4 | N | C6 | 109.7° | 111.0° |
| N | C4 | C2 | 109.6° | 109.4° |
| N | C4 | H4 | 109.4° | 109.4° |
| N | C4 | H5 | 109.5° | 109.5° |
| C4 | N | H11 | 109.4° | 111.0° |
| N | C6 | H8 | 109.5° | 109.5° |
| N | C6 | H9 | 109.5° | 109.5° |
| N | C6 | H10 | 109.5° | 109.5° |
| C6 | N | H11 | 109.5° | 111.0° |
| O2 | C2 | C4 | 109.6° | 109.5° |
| O2 | C2 | C | 109.9° | 109.4° |
| O2 | C2 | H2 | 110.4° | 109.5° |
| C2 | O2 | H16 | 109.5° | 114.1° |
| C4 | C2 | C | 109.7° | 109.4° |
| C4 | C2 | H2 | 108.6° | 109.5° |
| C2 | C4 | H4 | 109.4° | 109.5° |
| C2 | C4 | H5 | 109.4° | 109.5° |
| C2 | C | O | 110.0° | 109.5° |
| C2 | C | C1 | 109.6° | 109.5° |
| C | C2 | H2 | 108.7° | 109.4° |
| C2 | C | H13 | 108.8° | 109.5° |
| O | C | C1 | 109.2° | 109.5° |
| O | C | H13 | 110.5° | 109.4° |
| C | O | H14 | 109.5° | 113.9° |
| C | C1 | O1 | 109.7° | 109.4° |
| C | C1 | C3 | 109.1° | 109.5° |
| C | C1 | H1 | 108.9° | 109.5° |
| C1 | C | H13 | 108.8° | 109.5° |
| O1 | C1 | C3 | 109.4° | 109.5° |
| O1 | C1 | H1 | 110.7° | 109.5° |
| C1 | O1 | H15 | 109.5° | 114.0° |
| C1 | C3 | O3 | 109.3° | 109.5° |
| C1 | C3 | C5 | 109.4° | 109.5° |
| C3 | C1 | H1 | 108.9° | 109.5° |
| C1 | C3 | H3 | 108.9° | 109.5° |
| O3 | C3 | C5 | 109.6° | 109.5° |
| O3 | C3 | H3 | 110.7° | 109.5° |
| C3 | O3 | H17 | 109.5° | 114.0° |
| C3 | C5 | O4 | 109.3° | 109.5° |
| C5 | C3 | H3 | 108.9° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.4° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| O4 | C5 | H6 | 109.5° | 109.5° |
| O4 | C5 | H7 | 109.5° | 109.5° |
| C5 | O4 | H18 | 109.5° | 114.0° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H8 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N | C6 | H11 | 120.0° | 124.0° |
| N | C4 | C2 | O2 | 99.2° | 60.0° |
| N | C4 | C2 | H4 | 120.0° | 119.9° |
| N | C4 | C2 | H5 | 120.0° | 120.0° |
| N | C4 | C2 | C | 140.1° | 180.0° |
| N | C4 | C2 | H2 | 21.4° | 60.1° |
| N | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | N | C6 | H8 | 180.0° | 60.0° |
| C4 | N | C6 | H9 | 60.0° | 180.0° |
| C4 | N | C6 | H10 | 60.0° | 60.0° |
| C6 | N | C4 | C2 | 40.6° | 180.0° |
| C6 | N | C4 | H4 | 79.5° | 60.0° |
| C6 | N | C4 | H5 | 160.6° | 60.0° |
| N | C6 | H8 | H9 | 120.0° | 120.0° |
| N | C6 | H8 | H10 | 120.0° | 120.0° |
| N | C6 | H9 | H10 | 120.0° | 120.0° |
| O2 | C2 | C4 | C | 120.7° | 119.9° |
| O2 | C2 | C4 | H2 | 120.6° | 120.1° |
| O2 | C2 | C | H2 | 120.9° | 120.0° |
| O2 | C2 | C | O | 39.8° | 180.0° |
| O2 | C2 | C | C1 | 159.8° | 60.1° |
| O2 | C2 | C4 | H4 | 140.8° | 59.9° |
| O2 | C2 | C4 | H5 | 20.8° | 180.0° |
| O2 | C2 | C | H13 | 81.4° | 60.0° |
| C4 | C2 | C | H2 | 118.6° | 120.0° |
| C4 | C2 | C | O | 80.7° | 60.0° |
| C4 | C2 | C | C1 | 39.3° | 180.0° |
| C2 | C4 | H4 | H5 | 119.9° | 120.1° |
| C2 | C4 | N | H11 | 79.5° | 56.1° |
| C4 | C2 | C | H13 | 158.1° | 60.0° |
| C4 | C2 | O2 | H16 | 180.0° | 59.9° |
| C2 | C | O | C1 | 120.3° | 120.0° |
| C2 | C | O | H13 | 120.1° | 120.0° |
| C2 | C | C1 | H13 | 118.8° | 120.1° |
| C2 | C | C1 | O1 | 39.0° | 60.0° |
| C2 | C | C1 | C3 | 158.8° | 180.0° |
| C2 | C | C1 | H1 | 82.3° | 60.0° |
| C | C2 | C4 | H4 | 20.1° | 60.0° |
| C | C2 | C4 | H5 | 99.9° | 60.0° |
| C2 | C | O | H14 | 180.0° | 60.0° |
| C | C2 | O2 | H16 | 59.4° | 60.0° |
| O | C | C1 | H13 | 120.7° | 120.0° |
| O | C | C1 | O1 | 159.6° | 180.0° |
| O | C | C1 | C3 | 80.6° | 60.0° |
| O | C | C1 | H1 | 38.2° | 60.0° |
| O | C | C2 | H2 | 160.6° | 60.0° |
| C | C1 | O1 | C3 | 119.7° | 120.0° |
| C | C1 | O1 | H1 | 120.3° | 120.0° |
| C | C1 | C3 | H1 | 118.8° | 120.0° |
| C | C1 | C3 | O3 | 83.9° | 60.0° |
| C | C1 | C3 | C5 | 156.1° | 180.0° |
| C1 | C | C2 | H2 | 79.3° | 60.0° |
| C | C1 | C3 | H3 | 37.1° | 60.0° |
| C1 | C | O | H14 | 59.7° | 60.0° |
| C | C1 | O1 | H15 | 180.0° | 60.1° |
| O1 | C1 | C3 | H1 | 121.1° | 120.0° |
| O1 | C1 | C3 | O3 | 156.1° | 180.0° |
| O1 | C1 | C3 | C5 | 36.1° | 60.0° |
| O1 | C1 | C3 | H3 | 82.9° | 59.9° |
| O1 | C1 | C | H13 | 79.8° | 60.1° |
| C1 | C3 | O3 | C5 | 119.9° | 120.0° |
| C1 | C3 | O3 | H3 | 120.0° | 120.0° |
| C1 | C3 | C5 | H3 | 118.9° | 120.0° |
| C1 | C3 | C5 | O4 | 112.4° | 175.0° |
| C1 | C3 | C5 | H6 | 7.6° | 55.0° |
| C1 | C3 | C5 | H7 | 127.7° | 65.0° |
| C3 | C1 | C | H13 | 40.0° | 60.0° |
| C3 | C1 | O1 | H15 | 60.3° | 59.9° |
| C1 | C3 | O3 | H17 | 180.0° | 60.0° |
| O3 | C3 | C5 | H3 | 121.2° | 120.0° |
| O3 | C3 | C5 | O4 | 127.8° | 65.0° |
| O3 | C3 | C1 | H1 | 34.9° | 60.0° |
| O3 | C3 | C5 | H6 | 112.3° | 175.0° |
| O3 | C3 | C5 | H7 | 7.8° | 55.0° |
| C3 | C5 | O4 | H6 | 120.0° | 120.0° |
| C3 | C5 | O4 | H7 | 120.0° | 120.1° |
| C5 | C3 | C1 | H1 | 85.1° | 60.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C3 | O3 | H17 | 60.1° | 60.0° |
| C3 | C5 | O4 | H18 | 180.0° | 180.0° |
| O4 | C5 | C3 | H3 | 6.6° | 55.0° |
| O4 | C5 | H6 | H7 | 120.1° | 120.0° |
| H1 | C1 | C3 | H3 | 156.0° | 180.0° |
| H1 | C1 | C | H13 | 158.9° | 180.0° |
| H1 | C1 | O1 | H15 | 59.7° | 180.0° |
| H2 | C2 | C4 | H4 | 98.6° | 180.0° |
| H2 | C2 | C4 | H5 | 141.5° | 59.9° |
| H2 | C2 | C | H13 | 39.5° | 180.0° |
| H2 | C2 | O2 | H16 | 60.4° | 180.0° |
| H3 | C3 | C5 | H6 | 126.5° | 65.0° |
| H3 | C3 | C5 | H7 | 113.4° | 175.1° |
| H3 | C3 | O3 | H17 | 60.0° | 180.0° |
| H4 | C4 | N | H11 | 160.5° | 176.1° |
| H5 | C4 | N | H11 | 40.5° | 64.0° |
| H6 | C5 | O4 | H18 | 60.0° | 60.1° |
| H7 | C5 | O4 | H18 | 60.0° | 59.9° |
| H8 | C6 | H9 | H10 | 120.0° | 120.0° |
| H8 | C6 | N | H11 | 60.0° | 64.0° |
| H9 | C6 | N | H11 | 180.0° | 56.0° |
| H10 | C6 | N | H11 | 60.1° | 176.0° |
| H13 | C | O | H14 | 59.9° | 180.0° |
