V3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.45Å | 1.40Å | |
| O21 | C20 | sing | 1.34Å | 1.40Å | |
| O23 | C20 | doub | 1.21Å | 1.19Å | |
| C20 | C11 | sing | 1.51Å | 1.53Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.40Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | H1 | sing | 1.01Å | 1.00Å | |
| N10 | H2 | sing | 1.01Å | 1.00Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| O19 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C20 | 113.7° | 117.0° |
| O21 | C22 | H11 | 109.5° | 109.4° |
| O21 | C22 | H12 | 109.5° | 109.5° |
| O21 | C22 | H13 | 109.4° | 109.5° |
| O21 | C20 | O23 | 120.2° | 120.0° |
| O21 | C20 | C11 | 120.1° | 120.0° |
| O23 | C20 | C11 | 119.7° | 120.0° |
| C20 | C11 | N10 | 108.4° | 109.5° |
| C20 | C11 | C12 | 108.9° | 109.4° |
| C20 | C11 | H4 | 109.1° | 109.5° |
| N10 | C11 | C12 | 111.1° | 109.5° |
| C11 | N10 | H1 | 109.5° | 111.0° |
| C11 | N10 | H2 | 109.5° | 111.0° |
| N10 | C11 | H4 | 110.2° | 109.5° |
| C11 | C12 | C13 | 115.7° | 109.4° |
| C12 | C11 | H4 | 109.1° | 109.5° |
| C11 | C12 | H5 | 107.9° | 109.5° |
| C11 | C12 | H6 | 107.9° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | C18 | 120.2° | 120.0° |
| C13 | C12 | H5 | 107.9° | 109.5° |
| C13 | C12 | H6 | 107.9° | 109.5° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | C18 | 119.7° | 120.0° |
| C13 | C14 | H7 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C15 | C14 | H7 | 120.0° | 119.9° |
| C14 | C15 | H8 | 120.0° | 120.0° |
| C13 | C18 | O19 | 120.0° | 120.0° |
| C13 | C18 | C17 | 120.3° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H8 | 119.9° | 119.9° |
| C15 | C16 | H9 | 120.0° | 119.9° |
| O19 | C18 | C17 | 119.7° | 120.1° |
| C18 | O19 | H14 | 109.5° | 114.0° |
| C18 | C17 | C16 | 119.9° | 119.9° |
| C18 | C17 | H10 | 120.1° | 120.0° |
| C17 | C16 | H9 | 120.0° | 120.0° |
| C16 | C17 | H10 | 120.1° | 120.1° |
| H1 | N10 | H2 | 109.5° | 111.0° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C20 | O23 | 30.8° | 0.0° |
| C22 | O21 | C20 | C11 | 148.6° | 180.0° |
| O21 | C22 | H11 | H12 | 120.0° | 120.0° |
| O21 | C22 | H11 | H13 | 120.0° | 120.0° |
| O21 | C22 | H12 | H13 | 120.0° | 120.0° |
| O21 | C20 | O23 | C11 | 179.4° | 180.0° |
| O21 | C20 | C11 | N10 | 104.8° | 160.0° |
| O21 | C20 | C11 | C12 | 134.2° | 80.0° |
| O21 | C20 | C11 | H4 | 15.2° | 40.0° |
| C20 | O21 | C22 | H11 | 180.0° | 60.0° |
| C20 | O21 | C22 | H12 | 60.0° | 60.0° |
| C20 | O21 | C22 | H13 | 60.0° | 180.0° |
| O23 | C20 | C11 | N10 | 74.6° | 20.0° |
| O23 | C20 | C11 | C12 | 46.4° | 100.0° |
| O23 | C20 | C11 | H4 | 165.4° | 140.0° |
| C20 | C11 | N10 | C12 | 119.6° | 120.0° |
| C20 | C11 | N10 | H4 | 119.3° | 120.0° |
| C20 | C11 | C12 | H4 | 119.0° | 120.0° |
| C20 | C11 | C12 | C13 | 159.9° | 175.0° |
| C20 | C11 | N10 | H1 | 180.0° | 60.0° |
| C20 | C11 | N10 | H2 | 60.0° | 176.1° |
| C20 | C11 | C12 | H5 | 39.0° | 65.0° |
| C20 | C11 | C12 | H6 | 79.2° | 55.0° |
| N10 | C11 | C12 | H4 | 121.7° | 120.0° |
| N10 | C11 | C12 | C13 | 40.5° | 65.0° |
| C11 | N10 | H1 | H2 | 120.0° | 123.9° |
| N10 | C11 | C12 | H5 | 80.4° | 55.0° |
| N10 | C11 | C12 | H6 | 161.5° | 175.0° |
| C11 | C12 | C13 | H5 | 120.9° | 120.0° |
| C11 | C12 | C13 | H6 | 120.9° | 120.0° |
| C11 | C12 | C13 | C14 | 90.0° | 95.0° |
| C11 | C12 | C13 | C18 | 90.8° | 85.0° |
| C12 | C11 | N10 | H1 | 60.3° | 59.9° |
| C12 | C11 | N10 | H2 | 179.6° | 64.0° |
| C11 | C12 | H5 | H6 | 117.1° | 120.0° |
| C12 | C13 | C14 | C18 | 179.2° | 180.0° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C12 | C13 | C18 | O19 | 0.6° | 0.0° |
| C12 | C13 | C18 | C17 | 179.7° | 180.0° |
| C13 | C12 | C11 | H4 | 81.1° | 55.0° |
| C13 | C12 | H5 | H6 | 117.1° | 120.0° |
| C12 | C13 | C14 | H7 | 0.4° | 0.3° |
| C13 | C14 | C15 | H7 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C18 | O19 | 179.7° | 180.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.0° |
| C14 | C13 | C12 | H5 | 30.9° | 144.9° |
| C14 | C13 | C12 | H6 | 149.1° | 24.9° |
| C13 | C14 | C15 | H8 | 179.7° | 179.9° |
| C15 | C14 | C13 | C18 | 0.5° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C13 | C18 | O19 | C17 | 179.8° | 179.9° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C13 | C12 | H5 | 148.2° | 35.0° |
| C18 | C13 | C12 | H6 | 30.1° | 155.0° |
| C18 | C13 | C14 | H7 | 179.5° | 179.7° |
| C13 | C18 | C17 | H10 | 179.7° | 180.0° |
| C13 | C18 | O19 | H14 | 180.0° | 90.1° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H7 | 179.8° | 179.7° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| O19 | C18 | C17 | C16 | 180.0° | 180.0° |
| O19 | C18 | C17 | H10 | 0.0° | 0.0° |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C17 | C18 | O19 | H14 | 0.2° | 90.0° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| H1 | N10 | C11 | H4 | 60.7° | 180.0° |
| H2 | N10 | C11 | H4 | 59.3° | 56.1° |
| H4 | C11 | C12 | H5 | 158.0° | 175.1° |
| H4 | C11 | C12 | H6 | 39.8° | 64.9° |
| H7 | C14 | C15 | H8 | 0.3° | 0.4° |
| H8 | C15 | C16 | H9 | 0.0° | 0.1° |
| H9 | C16 | C17 | H10 | 0.0° | 0.0° |
| H11 | C22 | H12 | H13 | 120.0° | 120.0° |
