VE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR01 | C02 | sing | 1.89Å | 1.92Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| O10 | C06 | doub | 1.22Å | 1.22Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.43Å | Aromatic |
| C04 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.46Å | 1.52Å | |
| C06 | C07 | sing | 1.49Å | 1.52Å | |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | N12 | sing | 1.38Å | 1.34Å | Aromatic |
| O08 | C07 | doub | 1.21Å | 1.27Å | |
| C07 | O09 | sing | 1.35Å | 1.27Å | |
| N12 | C11 | sing | 1.35Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.42Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.40Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| O09 | H9 | sing | 0.97Å | 0.95Å | |
| O17 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR01 | C02 | C03 | 120.0° | 119.9° |
| BR01 | C02 | C22 | 120.6° | 119.9° |
| C03 | C02 | C22 | 119.5° | 120.2° |
| C02 | C03 | C04 | 119.5° | 119.6° |
| C02 | C03 | H4 | 120.2° | 120.2° |
| C02 | C22 | C21 | 121.2° | 120.6° |
| C02 | C22 | H3 | 119.4° | 119.7° |
| C03 | C04 | C05 | 132.3° | 133.9° |
| C03 | C04 | C20 | 121.2° | 120.1° |
| C04 | C03 | H4 | 120.3° | 120.2° |
| O10 | C06 | C05 | 118.6° | 120.0° |
| O10 | C06 | C07 | 117.2° | 120.0° |
| C22 | C21 | C20 | 119.3° | 120.0° |
| C22 | C21 | H2 | 120.4° | 120.0° |
| C21 | C22 | H3 | 119.4° | 119.7° |
| C05 | C04 | C20 | 106.5° | 105.9° |
| C04 | C05 | C06 | 126.1° | 126.9° |
| C04 | C05 | C11 | 105.2° | 106.2° |
| C04 | C20 | C21 | 119.3° | 119.4° |
| C04 | C20 | N12 | 108.1° | 107.6° |
| C05 | C06 | C07 | 124.2° | 120.0° |
| C06 | C05 | C11 | 128.7° | 126.9° |
| C06 | C07 | O08 | 117.2° | 120.0° |
| C06 | C07 | O09 | 122.5° | 120.0° |
| C21 | C20 | N12 | 132.5° | 133.0° |
| C20 | C21 | H2 | 120.3° | 120.0° |
| C05 | C11 | N12 | 109.4° | 109.6° |
| C05 | C11 | H5 | 125.3° | 125.2° |
| C20 | N12 | C11 | 110.8° | 110.7° |
| C20 | N12 | C13 | 127.2° | 124.7° |
| O08 | C07 | O09 | 120.3° | 120.0° |
| C07 | O09 | H9 | 109.5° | 117.0° |
| C11 | N12 | C13 | 122.0° | 124.6° |
| N12 | C11 | H5 | 125.3° | 125.2° |
| N12 | C13 | C14 | 121.4° | 120.0° |
| N12 | C13 | C19 | 118.9° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | C19 | 119.8° | 120.0° |
| C13 | C14 | H6 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H1 | 119.9° | 120.0° |
| C15 | C14 | H6 | 120.0° | 120.0° |
| C13 | C19 | C18 | 120.3° | 120.0° |
| C13 | C19 | H8 | 119.9° | 120.0° |
| C15 | C16 | C18 | 120.3° | 120.0° |
| C15 | C16 | O17 | 119.9° | 120.0° |
| C16 | C15 | H1 | 119.9° | 120.0° |
| C19 | C18 | C16 | 119.6° | 120.1° |
| C19 | C18 | H7 | 120.2° | 120.0° |
| C18 | C19 | H8 | 119.9° | 120.0° |
| C18 | C16 | O17 | 119.8° | 120.0° |
| C16 | C18 | H7 | 120.2° | 119.9° |
| C16 | O17 | H10 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR01 | C02 | C03 | C22 | 180.0° | 179.9° |
| BR01 | C02 | C03 | C04 | 179.4° | 180.0° |
| BR01 | C02 | C22 | C21 | 179.8° | 179.9° |
| BR01 | C02 | C22 | H3 | 0.2° | 0.0° |
| BR01 | C02 | C03 | H4 | 0.5° | 0.1° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C03 | C02 | C22 | C21 | 0.2° | 0.0° |
| C02 | C03 | C04 | C05 | 179.6° | 180.0° |
| C02 | C03 | C04 | C20 | 0.2° | 0.1° |
| C03 | C02 | C22 | H3 | 179.8° | 179.9° |
| C22 | C02 | C03 | C04 | 0.6° | 0.1° |
| C02 | C22 | C21 | H3 | 180.0° | 180.0° |
| C02 | C22 | C21 | C20 | 0.6° | 0.0° |
| C02 | C22 | C21 | H2 | 179.4° | 179.9° |
| C22 | C02 | C03 | H4 | 179.4° | 180.0° |
| C03 | C04 | C05 | C20 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C03 | C04 | C20 | C21 | 0.6° | 0.1° |
| C03 | C04 | C05 | C11 | 179.7° | 179.9° |
| C03 | C04 | C20 | N12 | 179.6° | 179.9° |
| O10 | C06 | C05 | C04 | 43.4° | 0.1° |
| O10 | C06 | C05 | C07 | 179.8° | 180.0° |
| O10 | C06 | C05 | C11 | 136.5° | 179.9° |
| O10 | C06 | C07 | O08 | 32.4° | 180.0° |
| O10 | C06 | C07 | O09 | 147.8° | 0.0° |
| C22 | C21 | C20 | C04 | 1.0° | 0.0° |
| C22 | C21 | C20 | H2 | 180.0° | 180.0° |
| C22 | C21 | C20 | N12 | 179.7° | 180.0° |
| C04 | C05 | C06 | C11 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 136.8° | 180.0° |
| C05 | C04 | C20 | C21 | 179.6° | 180.0° |
| C05 | C04 | C20 | N12 | 0.5° | 0.0° |
| C04 | C05 | C11 | N12 | 0.2° | 0.1° |
| C05 | C04 | C03 | H4 | 0.3° | 0.1° |
| C04 | C05 | C11 | H5 | 179.8° | 179.7° |
| C20 | C04 | C05 | C06 | 179.7° | 179.9° |
| C04 | C20 | C21 | N12 | 178.7° | 180.0° |
| C20 | C04 | C05 | C11 | 0.4° | 0.1° |
| C04 | C20 | N12 | C11 | 0.4° | 0.0° |
| C04 | C20 | N12 | C13 | 179.9° | 179.7° |
| C04 | C20 | C21 | H2 | 179.1° | 180.0° |
| C20 | C04 | C03 | H4 | 179.8° | 180.0° |
| C05 | C06 | C07 | O08 | 147.4° | 0.0° |
| C05 | C06 | C07 | O09 | 32.4° | 180.0° |
| C06 | C05 | C11 | N12 | 179.9° | 179.9° |
| C06 | C05 | C11 | H5 | 0.1° | 0.3° |
| C07 | C06 | C05 | C11 | 43.3° | 0.0° |
| C06 | C07 | O08 | O09 | 179.8° | 180.0° |
| C06 | C07 | O09 | H9 | 179.8° | 180.0° |
| C21 | C20 | N12 | C11 | 179.3° | 180.0° |
| C21 | C20 | N12 | C13 | 1.0° | 0.3° |
| C20 | C21 | C22 | H3 | 179.4° | 180.0° |
| C05 | C11 | N12 | C20 | 0.2° | 0.1° |
| C05 | C11 | N12 | H5 | 180.0° | 179.8° |
| C05 | C11 | N12 | C13 | 179.9° | 179.7° |
| C20 | N12 | C11 | C13 | 179.7° | 179.7° |
| C20 | N12 | C13 | C14 | 61.0° | 49.4° |
| C20 | N12 | C13 | C19 | 119.8° | 130.3° |
| N12 | C20 | C21 | H2 | 0.3° | 0.0° |
| C20 | N12 | C11 | H5 | 179.8° | 179.7° |
| O08 | C07 | O09 | H9 | 0.0° | 0.0° |
| C11 | N12 | C13 | C14 | 119.3° | 130.2° |
| C11 | N12 | C13 | C19 | 59.8° | 50.1° |
| N12 | C13 | C14 | C19 | 179.2° | 179.7° |
| N12 | C13 | C14 | C15 | 179.4° | 179.9° |
| N12 | C13 | C19 | C18 | 179.7° | 180.0° |
| C13 | N12 | C11 | H5 | 0.1° | 0.1° |
| N12 | C13 | C14 | H6 | 0.6° | 0.1° |
| N12 | C13 | C19 | H8 | 0.3° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C19 | C18 | 0.5° | 0.3° |
| C13 | C14 | C15 | H1 | 179.9° | 179.7° |
| C14 | C13 | C19 | H8 | 179.5° | 179.7° |
| C15 | C14 | C13 | C19 | 0.2° | 0.3° |
| C14 | C15 | C16 | H1 | 180.0° | 179.7° |
| C14 | C15 | C16 | C18 | 0.2° | 0.3° |
| C14 | C15 | C16 | O17 | 179.7° | 179.7° |
| C13 | C19 | C18 | H8 | 180.0° | 180.0° |
| C13 | C19 | C18 | C16 | 0.7° | 0.0° |
| C19 | C13 | C14 | H6 | 179.8° | 179.8° |
| C13 | C19 | C18 | H7 | 179.3° | 179.7° |
| C15 | C16 | C18 | C19 | 0.5° | 0.2° |
| C15 | C16 | C18 | O17 | 179.9° | 180.0° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C15 | C16 | C18 | H7 | 179.5° | 180.0° |
| C15 | C16 | O17 | H10 | 180.0° | 90.0° |
| C19 | C18 | C16 | H7 | 180.0° | 179.8° |
| C19 | C18 | C16 | O17 | 179.4° | 179.7° |
| C18 | C16 | C15 | H1 | 179.8° | 180.0° |
| C16 | C18 | C19 | H8 | 179.3° | 180.0° |
| C18 | C16 | O17 | H10 | 0.1° | 90.0° |
| O17 | C16 | C15 | H1 | 0.3° | 0.0° |
| O17 | C16 | C18 | H7 | 0.6° | 0.0° |
| H1 | C15 | C14 | H6 | 0.1° | 0.2° |
| H2 | C21 | C22 | H3 | 0.6° | 0.0° |
| H7 | C18 | C19 | H8 | 0.7° | 0.3° |
