VTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.33Å | 1.31Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.73Å | |
| C11 | O3 | sing | 1.36Å | 1.36Å | |
| CL2 | C14 | sing | 1.74Å | 1.75Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O3 | C12 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | N2 | trip | 1.14Å | 1.14Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N1 | 112.7° | 109.4° |
| C5 | C6 | O2 | 97.9° | 109.5° |
| C6 | C5 | H7 | 108.7° | 109.5° |
| C6 | C5 | H8 | 108.7° | 109.5° |
| C5 | C6 | H9 | 112.3° | 109.4° |
| C5 | C6 | H10 | 112.3° | 109.5° |
| C5 | N1 | C3 | 121.4° | 120.1° |
| C5 | N1 | C4 | 118.9° | 119.9° |
| N1 | C5 | H7 | 108.7° | 109.4° |
| N1 | C5 | H8 | 108.7° | 109.5° |
| O1 | C3 | N1 | 120.2° | 120.0° |
| O1 | C3 | C2 | 123.1° | 120.0° |
| C6 | O2 | C7 | 117.6° | 117.0° |
| O2 | C6 | H9 | 112.3° | 109.5° |
| O2 | C6 | H10 | 112.3° | 109.5° |
| N1 | C3 | C2 | 116.6° | 120.0° |
| C3 | N1 | C4 | 119.6° | 120.0° |
| C3 | C2 | C1 | 121.9° | 120.0° |
| C3 | C2 | H3 | 119.1° | 120.0° |
| N1 | C4 | H4 | 109.5° | 109.5° |
| N1 | C4 | H5 | 109.5° | 109.5° |
| N1 | C4 | H6 | 109.5° | 109.4° |
| O2 | C7 | C8 | 123.9° | 120.0° |
| O2 | C7 | C19 | 114.9° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H3 | 119.0° | 120.0° |
| C7 | C8 | C9 | 119.5° | 120.1° |
| C8 | C7 | C19 | 121.1° | 119.9° |
| C7 | C8 | H11 | 120.3° | 119.9° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C9 | C8 | H11 | 120.3° | 120.0° |
| C8 | C9 | H12 | 120.5° | 120.0° |
| C7 | C19 | C11 | 119.2° | 119.9° |
| C7 | C19 | H16 | 120.4° | 120.0° |
| C9 | C10 | C11 | 121.6° | 120.1° |
| C9 | C10 | CL1 | 119.8° | 120.0° |
| C10 | C9 | H12 | 120.5° | 120.0° |
| C19 | C11 | C10 | 118.9° | 119.9° |
| C19 | C11 | O3 | 120.9° | 120.0° |
| C11 | C19 | H16 | 120.4° | 120.0° |
| C11 | C10 | CL1 | 118.3° | 120.0° |
| C10 | C11 | O3 | 118.9° | 120.0° |
| C11 | O3 | C12 | 120.5° | 118.0° |
| CL2 | C14 | C13 | 118.5° | 119.9° |
| CL2 | C14 | C15 | 120.4° | 119.9° |
| C14 | C13 | C12 | 118.9° | 120.2° |
| C13 | C14 | C15 | 121.0° | 120.2° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C13 | C12 | O3 | 124.2° | 120.0° |
| C13 | C12 | C18 | 120.3° | 120.1° |
| C12 | C13 | H13 | 120.5° | 119.9° |
| O3 | C12 | C18 | 115.2° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | H14 | 120.1° | 120.0° |
| C12 | C18 | C16 | 120.8° | 119.8° |
| C12 | C18 | H15 | 119.6° | 120.1° |
| C15 | C16 | C18 | 119.0° | 119.7° |
| C15 | C16 | C17 | 119.5° | 120.2° |
| C16 | C15 | H14 | 120.2° | 120.0° |
| C18 | C16 | C17 | 121.3° | 120.1° |
| C16 | C18 | H15 | 119.6° | 120.1° |
| C16 | C17 | N2 | 167.8° | 179.9° |
| H1 | C1 | H2 | 120.0° | 120.0° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N1 | H7 | 120.5° | 119.9° |
| C6 | C5 | N1 | H8 | 120.5° | 120.0° |
| C5 | C6 | O2 | H9 | 118.1° | 120.0° |
| C5 | C6 | O2 | H10 | 118.1° | 120.1° |
| C6 | C5 | N1 | C3 | 80.7° | 90.0° |
| C6 | C5 | N1 | C4 | 102.5° | 90.0° |
| C5 | C6 | O2 | C7 | 136.2° | 180.0° |
| C6 | C5 | H7 | H8 | 118.5° | 120.0° |
| C5 | C6 | H9 | H10 | 125.4° | 120.0° |
| C5 | N1 | C3 | O1 | 9.5° | 0.1° |
| N1 | C5 | C6 | O2 | 59.0° | 65.1° |
| C5 | N1 | C3 | C4 | 176.8° | 179.9° |
| C5 | N1 | C3 | C2 | 172.2° | 180.0° |
| C5 | N1 | C4 | H4 | 180.0° | 90.0° |
| C5 | N1 | C4 | H5 | 60.0° | 30.1° |
| C5 | N1 | C4 | H6 | 60.0° | 150.0° |
| N1 | C5 | H7 | H8 | 118.6° | 120.1° |
| N1 | C5 | C6 | H9 | 59.0° | 175.0° |
| N1 | C5 | C6 | H10 | 177.1° | 55.0° |
| O1 | C3 | N1 | C2 | 178.4° | 180.0° |
| O1 | C3 | N1 | C4 | 173.8° | 180.0° |
| O1 | C3 | C2 | C1 | 2.4° | 0.0° |
| O1 | C3 | C2 | H3 | 177.6° | 180.0° |
| C6 | O2 | C7 | C8 | 4.6° | 0.4° |
| C6 | O2 | C7 | C19 | 173.2° | 180.0° |
| O2 | C6 | C5 | H7 | 61.5° | 175.0° |
| O2 | C6 | C5 | H8 | 179.5° | 55.0° |
| O2 | C6 | H9 | H10 | 125.4° | 120.0° |
| N1 | C3 | C2 | C1 | 175.9° | 180.0° |
| N1 | C3 | C2 | H3 | 4.1° | 0.0° |
| C3 | N1 | C4 | H4 | 3.2° | 90.0° |
| C3 | N1 | C4 | H5 | 123.1° | 150.0° |
| C3 | N1 | C4 | H6 | 116.9° | 30.0° |
| C3 | N1 | C5 | H7 | 158.8° | 29.9° |
| C3 | N1 | C5 | H8 | 39.7° | 150.0° |
| C2 | C3 | N1 | C4 | 4.6° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| N1 | C4 | H4 | H5 | 120.0° | 120.1° |
| N1 | C4 | H4 | H6 | 120.0° | 120.0° |
| N1 | C4 | H5 | H6 | 120.0° | 120.0° |
| C4 | N1 | C5 | H7 | 18.0° | 150.0° |
| C4 | N1 | C5 | H8 | 137.0° | 30.0° |
| O2 | C7 | C8 | C19 | 177.7° | 179.6° |
| O2 | C7 | C8 | C9 | 179.9° | 179.7° |
| O2 | C7 | C19 | C11 | 176.6° | 180.0° |
| C7 | O2 | C6 | H9 | 18.1° | 60.0° |
| C7 | O2 | C6 | H10 | 105.8° | 59.9° |
| O2 | C7 | C8 | H11 | 0.1° | 0.4° |
| O2 | C7 | C19 | H16 | 3.4° | 0.5° |
| C2 | C1 | H1 | H2 | 180.0° | 179.8° |
| C7 | C8 | C9 | H11 | 180.0° | 179.3° |
| C7 | C8 | C9 | C10 | 2.6° | 0.5° |
| C8 | C7 | C19 | C11 | 5.5° | 0.5° |
| C7 | C8 | C9 | H12 | 177.4° | 179.5° |
| C8 | C7 | C19 | H16 | 174.5° | 180.0° |
| C9 | C8 | C7 | C19 | 2.2° | 0.7° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 6.4° | 0.0° |
| C8 | C9 | C10 | CL1 | 179.8° | 179.8° |
| C7 | C19 | C11 | H16 | 180.0° | 179.5° |
| C7 | C19 | C11 | C10 | 9.0° | 0.0° |
| C7 | C19 | C11 | O3 | 175.7° | 179.9° |
| C19 | C7 | C8 | H11 | 177.8° | 180.0° |
| C9 | C10 | C11 | C19 | 9.7° | 0.3° |
| C9 | C10 | C11 | CL1 | 173.5° | 179.8° |
| C9 | C10 | C11 | O3 | 176.6° | 179.8° |
| C10 | C9 | C8 | H11 | 177.4° | 179.8° |
| C19 | C11 | C10 | O3 | 166.9° | 179.9° |
| C19 | C11 | C10 | CL1 | 176.8° | 180.0° |
| C19 | C11 | O3 | C12 | 44.3° | 0.3° |
| C10 | C11 | O3 | C12 | 149.1° | 179.6° |
| C11 | C10 | C9 | H12 | 173.6° | 180.0° |
| C10 | C11 | C19 | H16 | 170.9° | 179.5° |
| CL1 | C10 | C11 | O3 | 9.9° | 0.1° |
| CL1 | C10 | C9 | H12 | 0.2° | 0.2° |
| C11 | O3 | C12 | C13 | 42.3° | 90.1° |
| C11 | O3 | C12 | C18 | 131.8° | 90.3° |
| O3 | C11 | C19 | H16 | 4.3° | 0.4° |
| CL2 | C14 | C13 | C15 | 178.0° | 179.9° |
| CL2 | C14 | C13 | C12 | 177.6° | 179.9° |
| CL2 | C14 | C15 | C16 | 177.5° | 180.0° |
| CL2 | C14 | C13 | H13 | 2.3° | 0.1° |
| CL2 | C14 | C15 | H14 | 2.5° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | O3 | 179.9° | 179.7° |
| C14 | C13 | C12 | C18 | 6.3° | 0.1° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C15 | H14 | 179.5° | 180.0° |
| C13 | C12 | O3 | C18 | 174.1° | 179.6° |
| C12 | C13 | C14 | C15 | 4.4° | 0.1° |
| C13 | C12 | C18 | C16 | 3.4° | 0.0° |
| C13 | C12 | C18 | H15 | 176.6° | 179.9° |
| O3 | C12 | C18 | C16 | 177.8° | 179.7° |
| O3 | C12 | C13 | H13 | 0.1° | 0.4° |
| O3 | C12 | C18 | H15 | 2.2° | 0.3° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | C18 | 3.3° | 0.0° |
| C14 | C15 | C16 | C17 | 177.4° | 179.9° |
| C15 | C14 | C13 | H13 | 175.6° | 180.0° |
| C12 | C18 | C16 | C15 | 1.4° | 0.0° |
| C12 | C18 | C16 | H15 | 180.0° | 179.9° |
| C12 | C18 | C16 | C17 | 175.4° | 179.9° |
| C18 | C12 | C13 | H13 | 173.7° | 180.0° |
| C15 | C16 | C18 | C17 | 174.0° | 179.9° |
| C15 | C16 | C17 | N2 | 88.7° | 58.0° |
| C15 | C16 | C18 | H15 | 178.6° | 180.0° |
| C18 | C16 | C17 | N2 | 97.3° | 122.1° |
| C18 | C16 | C15 | H14 | 176.7° | 179.9° |
| C17 | C16 | C15 | H14 | 2.6° | 0.0° |
| C17 | C16 | C18 | H15 | 4.6° | 0.1° |
| H1 | C1 | C2 | H3 | 180.0° | 180.0° |
| H2 | C1 | C2 | H3 | 0.0° | 0.2° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | C6 | H9 | 179.5° | 55.0° |
| H7 | C5 | C6 | H10 | 56.6° | 64.9° |
| H8 | C5 | C6 | H9 | 61.5° | 65.0° |
| H8 | C5 | C6 | H10 | 62.4° | 175.0° |
| H11 | C8 | C9 | H12 | 2.6° | 0.2° |
