1UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| O2 | C11 | sing | 1.36Å | 1.38Å | |
| N1 | C13 | sing | 1.35Å | 1.39Å | |
| O3 | C13 | doub | 1.21Å | 1.25Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| N2 | C14 | doub | 1.30Å | 1.36Å | |
| C11 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.48Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.38Å | 1.26Å | |
| C14 | C8 | sing | 1.48Å | 1.52Å | |
| C2 | C3 | sing | 1.40Å | 1.46Å | Aromatic |
| C10 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.44Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O2 | C11 | 113.2° | 117.0° |
| O2 | C12 | C13 | 112.7° | 109.5° |
| O2 | C12 | H3 | 108.7° | 109.5° |
| O2 | C12 | H4 | 108.7° | 109.5° |
| O2 | C11 | C2 | 119.6° | 120.3° |
| O2 | C11 | C10 | 120.8° | 120.3° |
| N1 | C13 | O3 | 120.7° | 120.0° |
| N1 | C13 | C12 | 119.2° | 120.0° |
| C13 | N1 | H1 | 120.0° | 120.0° |
| C13 | N1 | H2 | 120.0° | 120.0° |
| O3 | C13 | C12 | 120.1° | 120.0° |
| C13 | C12 | H3 | 108.7° | 109.4° |
| C13 | C12 | H4 | 108.7° | 109.5° |
| C2 | O1 | C1 | 118.9° | 117.0° |
| O1 | C2 | C11 | 115.5° | 119.7° |
| O1 | C2 | C3 | 124.3° | 119.7° |
| O1 | C1 | H5 | 109.5° | 109.5° |
| O1 | C1 | H6 | 109.5° | 109.5° |
| O1 | C1 | H7 | 109.5° | 109.4° |
| N2 | C14 | N3 | 124.6° | 120.0° |
| N2 | C14 | C8 | 118.5° | 120.0° |
| C14 | N2 | H13 | 112.0° | 120.0° |
| C2 | C11 | C10 | 119.6° | 119.4° |
| C11 | C2 | C3 | 120.3° | 120.7° |
| C11 | C10 | C9 | 124.0° | 121.1° |
| C11 | C10 | C5 | 117.7° | 119.4° |
| C10 | C9 | C8 | 120.3° | 119.4° |
| C9 | C10 | C5 | 118.3° | 119.5° |
| C10 | C9 | H10 | 119.8° | 120.3° |
| C9 | C8 | C14 | 121.4° | 119.7° |
| C9 | C8 | C7 | 120.3° | 120.6° |
| C8 | C9 | H10 | 119.8° | 120.3° |
| N3 | C14 | C8 | 117.0° | 120.0° |
| C14 | N3 | H11 | 120.0° | 120.0° |
| C14 | N3 | H12 | 120.0° | 120.0° |
| C14 | C8 | C7 | 118.2° | 119.7° |
| C2 | C3 | C4 | 120.4° | 121.0° |
| C2 | C3 | H9 | 119.8° | 119.5° |
| C10 | C5 | C4 | 120.8° | 119.5° |
| C10 | C5 | C6 | 120.4° | 119.6° |
| C8 | C7 | C6 | 120.7° | 120.8° |
| C8 | C7 | H14 | 119.7° | 119.6° |
| C3 | C4 | C5 | 121.3° | 120.0° |
| C3 | C4 | H8 | 119.3° | 120.0° |
| C4 | C3 | H9 | 119.8° | 119.5° |
| C4 | C5 | C6 | 118.9° | 120.9° |
| C5 | C4 | H8 | 119.4° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C5 | C6 | H15 | 120.0° | 119.9° |
| C6 | C7 | H14 | 119.6° | 119.6° |
| C7 | C6 | H15 | 120.0° | 120.0° |
| H1 | N1 | H2 | 119.9° | 120.0° |
| H3 | C12 | H4 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H11 | N3 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C13 | N1 | 28.5° | 179.7° |
| O2 | C12 | C13 | O3 | 153.7° | 0.1° |
| O2 | C12 | C13 | H3 | 120.5° | 120.0° |
| O2 | C12 | C13 | H4 | 120.5° | 120.1° |
| C12 | O2 | C11 | C2 | 98.7° | 90.0° |
| C12 | O2 | C11 | C10 | 77.8° | 90.4° |
| O2 | C12 | H3 | H4 | 118.5° | 120.1° |
| C11 | O2 | C12 | C13 | 122.0° | 180.0° |
| O2 | C11 | C2 | O1 | 3.1° | 0.1° |
| O2 | C11 | C2 | C10 | 176.5° | 179.7° |
| O2 | C11 | C10 | C9 | 2.2° | 0.1° |
| O2 | C11 | C2 | C3 | 176.5° | 180.0° |
| O2 | C11 | C10 | C5 | 176.2° | 180.0° |
| C11 | O2 | C12 | H3 | 1.5° | 60.1° |
| C11 | O2 | C12 | H4 | 117.5° | 59.9° |
| N1 | C13 | O3 | C12 | 177.8° | 179.6° |
| C13 | N1 | H1 | H2 | 180.0° | 180.0° |
| N1 | C13 | C12 | H3 | 92.0° | 60.3° |
| N1 | C13 | C12 | H4 | 149.0° | 59.6° |
| O3 | C13 | N1 | H1 | 0.0° | 0.0° |
| O3 | C13 | N1 | H2 | 180.0° | 180.0° |
| O3 | C13 | C12 | H3 | 85.8° | 120.1° |
| O3 | C13 | C12 | H4 | 33.2° | 120.0° |
| C12 | C13 | N1 | H1 | 177.8° | 179.6° |
| C12 | C13 | N1 | H2 | 2.2° | 0.4° |
| C13 | C12 | H3 | H4 | 118.5° | 120.0° |
| O1 | C2 | C11 | C3 | 179.7° | 180.0° |
| O1 | C2 | C11 | C10 | 179.6° | 179.7° |
| O1 | C2 | C3 | C4 | 179.0° | 179.9° |
| C2 | O1 | C1 | H5 | 180.0° | 179.9° |
| C2 | O1 | C1 | H6 | 60.0° | 60.0° |
| C2 | O1 | C1 | H7 | 60.0° | 60.0° |
| O1 | C2 | C3 | H9 | 1.0° | 0.1° |
| C1 | O1 | C2 | C11 | 155.8° | 180.0° |
| C1 | O1 | C2 | C3 | 23.9° | 0.0° |
| O1 | C1 | H5 | H6 | 120.0° | 120.0° |
| O1 | C1 | H5 | H7 | 120.0° | 120.0° |
| O1 | C1 | H6 | H7 | 120.0° | 120.0° |
| N2 | C14 | C8 | C9 | 28.3° | 0.0° |
| N2 | C14 | N3 | C8 | 179.7° | 180.0° |
| N2 | C14 | C8 | C7 | 155.3° | 179.9° |
| N2 | C14 | N3 | H11 | 179.8° | 180.0° |
| N2 | C14 | N3 | H12 | 0.3° | 0.0° |
| C2 | C11 | C10 | C9 | 178.6° | 179.7° |
| C2 | C11 | C10 | C5 | 0.3° | 0.4° |
| C11 | C2 | C3 | C4 | 0.7° | 0.0° |
| C11 | C2 | C3 | H9 | 179.3° | 180.0° |
| C11 | C10 | C9 | C5 | 178.3° | 179.9° |
| C11 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | C11 | C2 | C3 | 0.0° | 0.3° |
| C11 | C10 | C5 | C4 | 0.0° | 0.1° |
| C11 | C10 | C5 | C6 | 179.5° | 180.0° |
| C11 | C10 | C9 | H10 | 0.5° | 0.1° |
| C10 | C9 | C8 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | C14 | 175.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.1° |
| C9 | C10 | C5 | C4 | 178.5° | 180.0° |
| C9 | C10 | C5 | C6 | 1.1° | 0.1° |
| C9 | C8 | C14 | N3 | 152.0° | 180.0° |
| C9 | C8 | C14 | C7 | 176.4° | 179.9° |
| C8 | C9 | C10 | C5 | 1.1° | 0.1° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H14 | 179.9° | 180.0° |
| N3 | C14 | C8 | C7 | 24.4° | 0.1° |
| C14 | N3 | H11 | H12 | 179.9° | 180.0° |
| N3 | C14 | N2 | H13 | 179.7° | 180.0° |
| C14 | C8 | C7 | C6 | 176.4° | 179.9° |
| C14 | C8 | C9 | H10 | 4.3° | 0.1° |
| C8 | C14 | N3 | H11 | 0.0° | 0.0° |
| C8 | C14 | N3 | H12 | 180.0° | 180.0° |
| C8 | C14 | N2 | H13 | 0.0° | 0.0° |
| C14 | C8 | C7 | H14 | 3.6° | 0.1° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.3° |
| C2 | C3 | C4 | H8 | 179.0° | 180.0° |
| C10 | C5 | C4 | C3 | 0.7° | 0.3° |
| C10 | C5 | C4 | C6 | 179.5° | 180.0° |
| C10 | C5 | C6 | C7 | 0.5° | 0.0° |
| C10 | C5 | C4 | H8 | 179.4° | 179.9° |
| C5 | C10 | C9 | H10 | 178.8° | 180.0° |
| C10 | C5 | C6 | H15 | 179.5° | 179.9° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | H14 | 180.0° | 180.0° |
| C7 | C8 | C9 | H10 | 179.3° | 180.0° |
| C8 | C7 | C6 | H15 | 180.0° | 179.9° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 179.0° | 180.0° |
| C5 | C4 | C3 | H9 | 179.0° | 179.7° |
| C4 | C5 | C6 | H15 | 1.0° | 0.0° |
| C5 | C6 | C7 | H15 | 180.0° | 179.9° |
| C6 | C5 | C4 | H8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H14 | 180.0° | 180.0° |
| H5 | C1 | H6 | H7 | 119.9° | 120.1° |
| H8 | C4 | C3 | H9 | 1.0° | 0.0° |
| H14 | C7 | C6 | H15 | 0.0° | 0.1° |
