UPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.24Å | |
| O1 | C2 | sing | 1.34Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O5 | C13 | sing | 1.36Å | 1.36Å | |
| C1 | N | sing | 1.46Å | 1.44Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C3 | sing | 1.48Å | 1.46Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C3 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.35Å | |
| N2 | C5 | sing | 1.38Å | 1.34Å | |
| C10 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.34Å | 1.47Å | |
| O4 | N3 | doub | 1.22Å | 1.22Å | |
| N3 | O3 | sing | 1.22Å | 1.22Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O5 | H10 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | O1 | 127.4° | 120.0° |
| O2 | C2 | C1 | 118.2° | 120.0° |
| O1 | C2 | C1 | 114.3° | 120.0° |
| C2 | O1 | H11 | 109.5° | 116.9° |
| C2 | C1 | N | 116.0° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C2 | C1 | H2 | 107.8° | 109.4° |
| O5 | C13 | C12 | 120.6° | 120.5° |
| O5 | C13 | C3 | 122.1° | 120.4° |
| C13 | O5 | H10 | 109.5° | 114.0° |
| C1 | N | C | 121.6° | 120.0° |
| N | C1 | H1 | 107.8° | 109.5° |
| N | C1 | H2 | 107.8° | 109.5° |
| C1 | N | H | 119.2° | 120.0° |
| N | C | C3 | 116.6° | 120.0° |
| N | C | O | 124.5° | 120.0° |
| C | N | H | 119.2° | 119.9° |
| C12 | C13 | C3 | 117.4° | 119.1° |
| C13 | C12 | C11 | 120.3° | 118.6° |
| C13 | C12 | H9 | 119.8° | 120.7° |
| C13 | C3 | C | 122.2° | 119.8° |
| C13 | C3 | N1 | 123.0° | 120.5° |
| C12 | C11 | C4 | 118.1° | 119.4° |
| C12 | C11 | H8 | 121.0° | 120.3° |
| C11 | C12 | H9 | 119.9° | 120.7° |
| C3 | C | O | 118.9° | 120.0° |
| C | C3 | N1 | 114.7° | 119.7° |
| C3 | N1 | C4 | 118.1° | 121.6° |
| C11 | C4 | N1 | 123.0° | 120.9° |
| C11 | C4 | N2 | 123.6° | 119.5° |
| C4 | C11 | H8 | 121.0° | 120.3° |
| N1 | C4 | N2 | 113.4° | 119.6° |
| C4 | N2 | C5 | 139.8° | 120.0° |
| C4 | N2 | H3 | 110.1° | 120.0° |
| N2 | C5 | C10 | 111.3° | 119.9° |
| N2 | C5 | C6 | 127.6° | 119.9° |
| C5 | N2 | H3 | 110.1° | 120.0° |
| C5 | C10 | C9 | 120.2° | 120.2° |
| C10 | C5 | C6 | 120.0° | 120.3° |
| C5 | C10 | H7 | 119.9° | 119.9° |
| C10 | C9 | C8 | 118.5° | 119.9° |
| C10 | C9 | H6 | 120.7° | 120.1° |
| C9 | C10 | H7 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C5 | C6 | H4 | 119.9° | 119.9° |
| C9 | C8 | C7 | 122.2° | 119.7° |
| C9 | C8 | N3 | 119.1° | 120.1° |
| C8 | C9 | H6 | 120.8° | 120.1° |
| C6 | C7 | C8 | 118.8° | 119.8° |
| C6 | C7 | H5 | 120.6° | 120.1° |
| C7 | C6 | H4 | 119.8° | 119.9° |
| C7 | C8 | N3 | 118.6° | 120.2° |
| C8 | C7 | H5 | 120.6° | 120.1° |
| C8 | N3 | O4 | 118.2° | 120.0° |
| C8 | N3 | O3 | 118.2° | 120.0° |
| O4 | N3 | O3 | 123.6° | 120.0° |
| N3 | O3 | H12 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | O1 | C1 | 179.1° | 179.9° |
| O2 | C2 | C1 | N | 10.2° | 0.0° |
| O2 | C2 | O1 | H11 | 0.0° | 0.1° |
| O2 | C2 | C1 | H1 | 131.2° | 120.0° |
| O2 | C2 | C1 | H2 | 110.8° | 120.0° |
| O1 | C2 | C1 | N | 169.0° | 180.0° |
| O1 | C2 | C1 | H1 | 48.0° | 60.0° |
| O1 | C2 | C1 | H2 | 70.1° | 60.0° |
| C2 | C1 | N | H1 | 121.0° | 120.0° |
| C2 | C1 | N | H2 | 120.9° | 120.0° |
| C2 | C1 | N | C | 159.6° | 180.0° |
| C1 | C2 | O1 | H11 | 179.1° | 180.0° |
| C2 | C1 | H1 | H2 | 117.0° | 119.9° |
| C2 | C1 | N | H | 20.4° | 0.0° |
| O5 | C13 | C12 | C3 | 179.5° | 179.9° |
| O5 | C13 | C12 | C11 | 178.9° | 179.9° |
| O5 | C13 | C3 | C | 7.3° | 0.1° |
| O5 | C13 | C3 | N1 | 177.0° | 180.0° |
| O5 | C13 | C12 | H9 | 1.1° | 0.0° |
| C1 | N | C | H | 180.0° | 180.0° |
| C1 | N | C | C3 | 178.0° | 180.0° |
| C1 | N | C | O | 2.0° | 0.1° |
| N | C1 | H1 | H2 | 117.0° | 120.0° |
| N | C | C3 | C13 | 3.7° | 179.9° |
| N | C | C3 | O | 180.0° | 179.9° |
| N | C | C3 | N1 | 179.7° | 0.1° |
| C | N | C1 | H1 | 79.4° | 59.9° |
| C | N | C1 | H2 | 38.6° | 60.1° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C3 | C | 172.1° | 180.0° |
| C12 | C13 | C3 | N1 | 3.5° | 0.0° |
| C13 | C12 | C11 | C4 | 2.2° | 0.0° |
| C12 | C13 | O5 | H10 | 180.0° | 90.1° |
| C13 | C12 | C11 | H8 | 177.9° | 179.9° |
| C3 | C13 | C12 | C11 | 0.6° | 0.0° |
| C13 | C3 | C | N1 | 175.9° | 180.0° |
| C13 | C3 | C | O | 176.2° | 0.0° |
| C13 | C3 | N1 | C4 | 5.7° | 0.0° |
| C3 | C13 | O5 | H10 | 0.5° | 89.9° |
| C3 | C13 | C12 | H9 | 179.5° | 179.9° |
| C12 | C11 | C4 | H8 | 180.0° | 179.9° |
| C12 | C11 | C4 | N1 | 0.1° | 0.1° |
| C12 | C11 | C4 | N2 | 177.2° | 179.9° |
| C | C3 | N1 | C4 | 170.2° | 180.0° |
| C3 | C | N | H | 2.0° | 0.0° |
| O | C | C3 | N1 | 0.3° | 180.0° |
| O | C | N | H | 178.0° | 180.0° |
| C3 | N1 | C4 | C11 | 4.0° | 0.0° |
| C3 | N1 | C4 | N2 | 173.6° | 179.9° |
| C11 | C4 | N1 | N2 | 177.6° | 180.0° |
| C11 | C4 | N2 | C5 | 47.9° | 174.1° |
| C11 | C4 | N2 | H3 | 132.1° | 6.0° |
| C4 | C11 | C12 | H9 | 177.9° | 180.0° |
| N1 | C4 | N2 | C5 | 129.6° | 5.8° |
| N1 | C4 | N2 | H3 | 50.4° | 174.0° |
| N1 | C4 | C11 | H8 | 179.9° | 180.0° |
| C4 | N2 | C5 | H3 | 180.0° | 179.9° |
| C4 | N2 | C5 | C10 | 18.9° | 33.6° |
| C4 | N2 | C5 | C6 | 173.0° | 146.4° |
| N2 | C4 | C11 | H8 | 2.8° | 0.0° |
| N2 | C5 | C10 | C6 | 169.2° | 180.0° |
| N2 | C5 | C10 | C9 | 170.1° | 179.7° |
| N2 | C5 | C6 | C7 | 168.7° | 180.0° |
| N2 | C5 | C6 | H4 | 11.3° | 0.0° |
| N2 | C5 | C10 | H7 | 9.9° | 0.0° |
| C5 | C10 | C9 | H7 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.6° | 0.2° |
| C10 | C5 | C6 | C7 | 1.5° | 0.0° |
| C10 | C5 | N2 | H3 | 161.1° | 146.5° |
| C5 | C10 | C9 | H6 | 179.4° | 179.7° |
| C10 | C5 | C6 | H4 | 178.5° | 180.0° |
| C9 | C10 | C5 | C6 | 0.9° | 0.3° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.7° | 0.1° |
| C10 | C9 | C8 | N3 | 175.4° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.3° |
| C5 | C6 | C7 | H5 | 179.6° | 179.9° |
| C6 | C5 | N2 | H3 | 7.0° | 33.5° |
| C6 | C5 | C10 | H7 | 179.1° | 180.0° |
| C9 | C8 | C7 | C6 | 1.2° | 0.3° |
| C9 | C8 | C7 | N3 | 177.1° | 179.9° |
| C9 | C8 | N3 | O4 | 0.4° | 180.0° |
| C9 | C8 | N3 | O3 | 177.7° | 0.0° |
| C9 | C8 | C7 | H5 | 178.8° | 179.9° |
| C8 | C9 | C10 | H7 | 179.3° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.6° |
| C6 | C7 | C8 | N3 | 175.9° | 179.7° |
| C7 | C8 | N3 | O4 | 177.6° | 0.0° |
| C7 | C8 | N3 | O3 | 0.5° | 180.0° |
| C7 | C8 | C9 | H6 | 178.3° | 180.0° |
| C8 | C7 | C6 | H4 | 179.6° | 179.7° |
| C8 | N3 | O4 | O3 | 178.0° | 180.0° |
| N3 | C8 | C7 | H5 | 4.1° | 0.1° |
| N3 | C8 | C9 | H6 | 4.6° | 0.0° |
| C8 | N3 | O3 | H12 | 178.0° | 179.9° |
| O4 | N3 | O3 | H12 | 0.0° | 0.1° |
| H5 | C7 | C6 | H4 | 0.4° | 0.1° |
| H6 | C9 | C10 | H7 | 0.7° | 0.0° |
| H1 | C1 | N | H | 100.6° | 120.0° |
| H2 | C1 | N | H | 141.3° | 120.0° |
| H8 | C11 | C12 | H9 | 2.1° | 0.1° |
