VVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C9 | sing | 1.74Å | 1.75Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C4 | doub | 1.22Å | 1.22Å | |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C3 | N1 | sing | 1.35Å | 1.45Å | |
| C4 | N1 | sing | 1.35Å | 1.40Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| C6 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N1 | C25 | sing | 1.40Å | 1.42Å | |
| C7 | O3 | sing | 1.36Å | 1.36Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | O4 | sing | 1.36Å | 1.39Å | |
| N2 | C5 | sing | 1.46Å | 1.45Å | |
| N2 | C20 | sing | 1.39Å | 1.38Å | |
| C25 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | C13 | sing | 1.36Å | 1.38Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| CL2 | C15 | sing | 1.74Å | 1.73Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.44Å | |
| C18 | N3 | trip | 1.14Å | 1.15Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C9 | C8 | 117.5° | 120.0° |
| CL1 | C9 | C10 | 120.6° | 119.9° |
| C1 | C2 | C3 | 135.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 102.6° | 109.5° |
| C1 | C2 | H9 | 102.6° | 109.5° |
| C8 | C9 | C10 | 121.9° | 120.1° |
| C9 | C8 | C7 | 119.0° | 120.0° |
| C9 | C8 | H14 | 120.5° | 120.0° |
| C9 | C10 | C11 | 118.9° | 120.1° |
| C9 | C10 | H1 | 120.6° | 120.0° |
| C2 | C3 | O1 | 125.5° | 120.0° |
| C2 | C3 | N1 | 113.0° | 120.0° |
| C3 | C2 | H8 | 102.6° | 109.5° |
| C3 | C2 | H9 | 102.6° | 109.4° |
| C8 | C7 | O3 | 123.0° | 120.0° |
| C8 | C7 | C12 | 119.5° | 119.8° |
| C7 | C8 | H14 | 120.5° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H1 | 120.6° | 119.9° |
| C10 | C11 | H2 | 120.1° | 120.0° |
| O2 | C4 | N1 | 127.9° | 125.2° |
| O2 | C4 | N2 | 125.3° | 125.1° |
| O1 | C3 | N1 | 121.4° | 120.0° |
| C3 | N1 | C4 | 122.1° | 125.8° |
| C3 | N1 | C25 | 129.0° | 125.9° |
| N1 | C4 | N2 | 106.7° | 109.7° |
| C4 | N1 | C25 | 108.3° | 108.3° |
| C4 | N2 | C5 | 119.9° | 125.8° |
| C4 | N2 | C20 | 111.1° | 108.4° |
| O3 | C6 | C5 | 107.1° | 109.5° |
| C6 | O3 | C7 | 120.5° | 117.1° |
| O3 | C6 | H12 | 110.1° | 109.4° |
| O3 | C6 | H13 | 110.1° | 109.5° |
| C6 | C5 | N2 | 110.4° | 109.5° |
| C6 | C5 | H10 | 109.2° | 109.5° |
| C6 | C5 | H11 | 109.3° | 109.4° |
| C5 | C6 | H12 | 110.1° | 109.5° |
| C5 | C6 | H13 | 110.1° | 109.5° |
| N1 | C25 | C20 | 106.9° | 106.8° |
| N1 | C25 | C24 | 132.6° | 133.3° |
| O3 | C7 | C12 | 117.5° | 120.1° |
| C7 | C12 | C11 | 121.1° | 119.9° |
| C7 | C12 | O4 | 115.8° | 120.0° |
| C11 | C12 | O4 | 123.2° | 120.1° |
| C12 | C11 | H2 | 120.2° | 120.0° |
| C12 | O4 | C13 | 122.4° | 118.0° |
| C5 | N2 | C20 | 128.8° | 125.7° |
| N2 | C5 | H10 | 109.3° | 109.5° |
| N2 | C5 | H11 | 109.2° | 109.4° |
| N2 | C20 | C25 | 106.8° | 106.8° |
| N2 | C20 | C21 | 130.9° | 133.3° |
| C20 | C25 | C24 | 120.5° | 119.9° |
| C25 | C20 | C21 | 122.3° | 119.9° |
| C25 | C24 | C23 | 117.3° | 119.9° |
| C25 | C24 | H19 | 121.3° | 120.1° |
| C20 | C21 | C22 | 117.0° | 119.8° |
| C20 | C21 | H16 | 121.5° | 120.1° |
| C24 | C23 | C22 | 121.9° | 120.2° |
| C24 | C23 | H18 | 119.0° | 119.9° |
| C23 | C24 | H19 | 121.3° | 120.0° |
| O4 | C13 | C14 | 117.6° | 120.0° |
| O4 | C13 | C19 | 122.1° | 120.0° |
| C21 | C22 | C23 | 121.0° | 120.3° |
| C22 | C21 | H16 | 121.5° | 120.1° |
| C21 | C22 | H17 | 119.5° | 119.8° |
| C13 | C14 | C15 | 118.5° | 120.2° |
| C14 | C13 | C19 | 120.3° | 120.1° |
| C13 | C14 | H3 | 120.8° | 119.9° |
| C14 | C15 | CL2 | 117.9° | 119.9° |
| C14 | C15 | C16 | 122.6° | 120.2° |
| C15 | C14 | H3 | 120.7° | 119.9° |
| C23 | C22 | H17 | 119.5° | 119.8° |
| C22 | C23 | H18 | 119.1° | 119.9° |
| C13 | C19 | C17 | 120.4° | 119.8° |
| C13 | C19 | H15 | 119.8° | 120.1° |
| CL2 | C15 | C16 | 119.5° | 119.9° |
| C15 | C16 | C17 | 119.0° | 120.0° |
| C15 | C16 | H4 | 120.5° | 120.0° |
| C19 | C17 | C16 | 119.2° | 119.7° |
| C19 | C17 | C18 | 121.1° | 120.1° |
| C17 | C19 | H15 | 119.8° | 120.1° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C17 | C16 | H4 | 120.5° | 120.0° |
| C17 | C18 | N3 | 177.4° | 180.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.4° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C9 | C8 | C10 | 179.8° | 179.6° |
| CL1 | C9 | C8 | C7 | 179.4° | 180.0° |
| CL1 | C9 | C10 | C11 | 179.7° | 179.9° |
| CL1 | C9 | C10 | H1 | 0.3° | 0.2° |
| CL1 | C9 | C8 | H14 | 0.6° | 0.2° |
| C1 | C2 | C3 | H8 | 123.2° | 120.1° |
| C1 | C2 | C3 | H9 | 123.2° | 120.1° |
| C1 | C2 | C3 | O1 | 2.2° | 0.0° |
| C1 | C2 | C3 | N1 | 179.5° | 180.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H8 | H9 | 108.5° | 120.0° |
| C9 | C8 | C7 | H14 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C8 | C7 | O3 | 179.3° | 179.8° |
| C9 | C8 | C7 | C12 | 1.6° | 0.2° |
| C8 | C9 | C10 | H1 | 179.9° | 179.8° |
| C10 | C9 | C8 | C7 | 0.8° | 0.5° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | H2 | 179.9° | 179.8° |
| C10 | C9 | C8 | H14 | 179.2° | 179.8° |
| C2 | C3 | O1 | N1 | 177.0° | 180.0° |
| C2 | C3 | N1 | C4 | 19.2° | 0.3° |
| C2 | C3 | N1 | C25 | 150.9° | 180.0° |
| C3 | C2 | C1 | H5 | 180.0° | 60.0° |
| C3 | C2 | C1 | H6 | 60.0° | 180.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | H8 | H9 | 108.4° | 119.9° |
| C8 | C7 | O3 | C6 | 8.5° | 0.0° |
| C8 | C7 | O3 | C12 | 177.7° | 180.0° |
| C8 | C7 | C12 | C11 | 1.7° | 0.0° |
| C8 | C7 | C12 | O4 | 178.5° | 180.0° |
| C10 | C11 | C12 | C7 | 0.8° | 0.1° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | O4 | 179.4° | 180.0° |
| O2 | C4 | N1 | C3 | 8.4° | 0.0° |
| O2 | C4 | N1 | N2 | 176.9° | 179.9° |
| O2 | C4 | N1 | C25 | 179.7° | 179.7° |
| O2 | C4 | N2 | C5 | 3.0° | 0.0° |
| O2 | C4 | N2 | C20 | 178.6° | 180.0° |
| O1 | C3 | N1 | C4 | 158.1° | 179.7° |
| O1 | C3 | N1 | C25 | 31.7° | 0.0° |
| O1 | C3 | C2 | H8 | 120.9° | 120.1° |
| O1 | C3 | C2 | H9 | 125.4° | 120.1° |
| C3 | N1 | C4 | C25 | 171.9° | 179.8° |
| C3 | N1 | C4 | N2 | 174.7° | 179.9° |
| C3 | N1 | C25 | C20 | 174.1° | 179.9° |
| C3 | N1 | C25 | C24 | 7.3° | 0.7° |
| N1 | C3 | C2 | H8 | 56.3° | 59.9° |
| N1 | C3 | C2 | H9 | 57.3° | 60.0° |
| N1 | C4 | N2 | C5 | 174.1° | 180.0° |
| N1 | C4 | N2 | C20 | 1.5° | 0.0° |
| C4 | N1 | C25 | C20 | 2.9° | 0.3° |
| C4 | N1 | C25 | C24 | 178.5° | 179.5° |
| C4 | N2 | C5 | C6 | 77.5° | 90.0° |
| N2 | C4 | N1 | C25 | 2.7° | 0.2° |
| C4 | N2 | C5 | C20 | 174.8° | 180.0° |
| C4 | N2 | C20 | C25 | 0.3° | 0.2° |
| C4 | N2 | C20 | C21 | 179.9° | 180.0° |
| C4 | N2 | C5 | H10 | 162.3° | 150.0° |
| C4 | N2 | C5 | H11 | 42.6° | 29.9° |
| O3 | C6 | C5 | H12 | 119.6° | 120.0° |
| O3 | C6 | C5 | H13 | 119.6° | 120.1° |
| C6 | O3 | C7 | C12 | 169.1° | 180.0° |
| O3 | C6 | C5 | N2 | 84.4° | 65.1° |
| O3 | C6 | C5 | H10 | 35.8° | 55.0° |
| O3 | C6 | C5 | H11 | 155.5° | 175.0° |
| O3 | C6 | H12 | H13 | 121.1° | 120.0° |
| C5 | C6 | O3 | C7 | 170.5° | 180.0° |
| C6 | C5 | N2 | H10 | 120.1° | 120.0° |
| C6 | C5 | N2 | H11 | 120.2° | 119.9° |
| C6 | C5 | N2 | C20 | 97.2° | 90.0° |
| C6 | C5 | H10 | H11 | 119.6° | 119.9° |
| C5 | C6 | H12 | H13 | 121.1° | 120.0° |
| N1 | C25 | C20 | N2 | 1.9° | 0.3° |
| N1 | C25 | C20 | C24 | 178.8° | 179.3° |
| N1 | C25 | C20 | C21 | 178.3° | 179.8° |
| N1 | C25 | C24 | C23 | 178.3° | 179.6° |
| N1 | C25 | C24 | H19 | 1.7° | 0.6° |
| O3 | C7 | C12 | C11 | 179.4° | 180.0° |
| O3 | C7 | C12 | O4 | 0.7° | 0.0° |
| C7 | O3 | C6 | H12 | 69.9° | 60.0° |
| C7 | O3 | C6 | H13 | 50.9° | 59.9° |
| O3 | C7 | C8 | H14 | 0.7° | 0.0° |
| C7 | C12 | C11 | O4 | 179.9° | 180.0° |
| C7 | C12 | O4 | C13 | 121.9° | 179.5° |
| C7 | C12 | C11 | H2 | 179.2° | 180.0° |
| C12 | C7 | C8 | H14 | 178.4° | 180.0° |
| C11 | C12 | O4 | C13 | 57.9° | 0.4° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C12 | O4 | C13 | C14 | 31.7° | 89.9° |
| C12 | O4 | C13 | C19 | 148.9° | 90.2° |
| O4 | C12 | C11 | H2 | 0.7° | 0.0° |
| C5 | N2 | C20 | C25 | 175.4° | 179.8° |
| C5 | N2 | C20 | C21 | 4.9° | 0.0° |
| N2 | C5 | H10 | H11 | 119.6° | 120.0° |
| N2 | C5 | C6 | H12 | 156.0° | 175.0° |
| N2 | C5 | C6 | H13 | 35.2° | 55.0° |
| N2 | C20 | C25 | C21 | 179.7° | 179.8° |
| N2 | C20 | C25 | C24 | 179.3° | 179.7° |
| N2 | C20 | C21 | C22 | 179.6° | 180.0° |
| C20 | N2 | C5 | H10 | 22.9° | 30.0° |
| C20 | N2 | C5 | H11 | 142.6° | 150.1° |
| N2 | C20 | C21 | H16 | 0.4° | 0.0° |
| C20 | C25 | C24 | C23 | 0.2° | 0.5° |
| C25 | C20 | C21 | C22 | 0.0° | 0.2° |
| C25 | C20 | C21 | H16 | 180.0° | 179.8° |
| C20 | C25 | C24 | H19 | 179.8° | 179.7° |
| C24 | C25 | C20 | C21 | 0.4° | 0.5° |
| C25 | C24 | C23 | H19 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.5° | 0.2° |
| C25 | C24 | C23 | H18 | 179.5° | 179.7° |
| C20 | C21 | C22 | H16 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.1° |
| C20 | C21 | C22 | H17 | 179.4° | 180.0° |
| C24 | C23 | C22 | C21 | 0.9° | 0.1° |
| C24 | C23 | C22 | H18 | 180.0° | 180.0° |
| C24 | C23 | C22 | H17 | 179.1° | 180.0° |
| O4 | C13 | C14 | C19 | 179.3° | 180.0° |
| O4 | C13 | C14 | C15 | 179.6° | 180.0° |
| O4 | C13 | C19 | C17 | 179.9° | 179.9° |
| O4 | C13 | C14 | H3 | 0.4° | 0.0° |
| O4 | C13 | C19 | H15 | 0.1° | 0.0° |
| C21 | C22 | C23 | H17 | 180.0° | 180.0° |
| C21 | C22 | C23 | H18 | 179.1° | 180.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL2 | 178.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C19 | C17 | 0.6° | 0.0° |
| C14 | C13 | C19 | H15 | 179.4° | 180.0° |
| C15 | C14 | C13 | C19 | 0.3° | 0.0° |
| C14 | C15 | CL2 | C16 | 179.1° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H4 | 179.9° | 180.0° |
| C23 | C22 | C21 | H16 | 179.3° | 179.9° |
| C22 | C23 | C24 | H19 | 179.5° | 180.0° |
| C13 | C19 | C17 | H15 | 180.0° | 179.9° |
| C13 | C19 | C17 | C16 | 0.6° | 0.0° |
| C13 | C19 | C17 | C18 | 179.7° | 180.0° |
| C19 | C13 | C14 | H3 | 179.8° | 180.0° |
| CL2 | C15 | C16 | C17 | 178.9° | 179.7° |
| CL2 | C15 | C14 | H3 | 1.1° | 0.3° |
| CL2 | C15 | C16 | H4 | 1.1° | 0.2° |
| C15 | C16 | C17 | C19 | 0.2° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.4° | 180.0° |
| C16 | C15 | C14 | H3 | 179.9° | 180.0° |
| C19 | C17 | C16 | C18 | 179.1° | 180.0° |
| C19 | C17 | C18 | N3 | 138.5° | 77.3° |
| C19 | C17 | C16 | H4 | 179.7° | 180.0° |
| C16 | C17 | C18 | N3 | 40.6° | 102.7° |
| C16 | C17 | C19 | H15 | 179.4° | 180.0° |
| C18 | C17 | C16 | H4 | 0.6° | 0.0° |
| C18 | C17 | C19 | H15 | 0.2° | 0.1° |
| H1 | C10 | C11 | H2 | 0.1° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H8 | 56.8° | 180.0° |
| H5 | C1 | C2 | H9 | 56.8° | 60.0° |
| H6 | C1 | C2 | H8 | 63.2° | 60.0° |
| H6 | C1 | C2 | H9 | 176.8° | 60.0° |
| H7 | C1 | C2 | H8 | 176.8° | 60.0° |
| H7 | C1 | C2 | H9 | 63.2° | 180.0° |
| H10 | C5 | C6 | H12 | 83.8° | 65.0° |
| H10 | C5 | C6 | H13 | 155.4° | 175.1° |
| H11 | C5 | C6 | H12 | 35.9° | 55.0° |
| H11 | C5 | C6 | H13 | 84.9° | 64.9° |
| H16 | C21 | C22 | H17 | 0.7° | 0.0° |
| H17 | C22 | C23 | H18 | 0.9° | 0.0° |
| H18 | C23 | C24 | H19 | 0.5° | 0.0° |
