VA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | doub | 0.00Å | 1.25Å | |
| C23 | N22 | sing | 0.00Å | 1.30Å | |
| C23 | H23 | sing | 0.00Å | 1.08Å | |
| N22 | C12 | sing | 0.00Å | 1.49Å | |
| N22 | C17 | sing | 0.00Å | 1.28Å | |
| C17 | O18 | doub | 0.00Å | 1.24Å | |
| C17 | H17 | sing | 0.00Å | 1.08Å | |
| C12 | C14 | sing | 0.00Å | 1.53Å | |
| C12 | H121 | sing | 0.00Å | 1.10Å | |
| C12 | H122 | sing | 0.00Å | 1.10Å | |
| C14 | C13 | doub | 0.00Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 0.00Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 0.00Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 0.00Å | 1.08Å | |
| C10 | C9 | sing | 0.00Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 0.00Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 0.00Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 0.00Å | 1.08Å | |
| C15 | C16 | doub | 0.00Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 0.00Å | 1.08Å | |
| C16 | C11 | sing | 0.00Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 0.00Å | 1.08Å | |
| C11 | S19 | sing | 0.00Å | 1.67Å | Aromatic |
| S19 | C8 | sing | 0.00Å | 1.72Å | Aromatic |
| C8 | B7 | sing | 0.00Å | 1.55Å | |
| B7 | O21 | sing | 0.00Å | 1.54Å | |
| B7 | O20 | sing | 0.00Å | 1.52Å | |
| O20 | HO20 | sing | 0.00Å | 0.95Å | |
| O21 | HO21 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | N22 | 129.0° | 90.0° |
| O24 | C23 | H23 | 115.5° | 90.0° |
| N22 | C23 | H23 | 115.5° | 90.0° |
| C23 | N22 | C12 | 123.1° | 90.0° |
| C23 | N22 | C17 | 119.7° | 90.0° |
| C12 | N22 | C17 | 117.0° | 90.0° |
| N22 | C12 | C14 | 114.8° | 90.0° |
| N22 | C12 | H121 | 107.8° | 90.0° |
| N22 | C12 | H122 | 106.5° | 90.0° |
| N22 | C17 | O18 | 123.9° | 90.0° |
| N22 | C17 | H17 | 118.1° | 90.0° |
| O18 | C17 | H17 | 118.1° | 90.0° |
| C14 | C12 | H121 | 107.7° | 90.0° |
| C14 | C12 | H122 | 106.5° | 90.0° |
| C12 | C14 | C13 | 119.4° | 90.0° |
| C12 | C14 | C15 | 121.0° | 90.0° |
| H121 | C12 | H122 | 113.7° | 90.0° |
| C13 | C14 | C15 | 119.6° | 90.0° |
| C14 | C13 | C10 | 121.9° | 90.0° |
| C14 | C13 | H13 | 119.0° | 90.0° |
| C14 | C15 | C16 | 119.6° | 90.0° |
| C14 | C15 | H15 | 120.2° | 90.0° |
| C10 | C13 | H13 | 119.1° | 90.0° |
| C13 | C10 | C9 | 127.5° | 90.0° |
| C13 | C10 | C11 | 116.6° | 90.0° |
| C9 | C10 | C11 | 115.9° | 90.0° |
| C10 | C9 | C8 | 106.5° | 90.0° |
| C10 | C9 | H9 | 126.7° | 90.0° |
| C10 | C11 | C16 | 123.9° | 90.0° |
| C10 | C11 | S19 | 110.6° | 90.0° |
| C8 | C9 | H9 | 126.8° | 90.0° |
| C9 | C8 | S19 | 113.8° | 90.0° |
| C9 | C8 | B7 | 125.9° | 90.0° |
| C16 | C15 | H15 | 120.2° | 90.0° |
| C15 | C16 | C11 | 118.4° | 90.0° |
| C15 | C16 | H16 | 120.8° | 90.0° |
| C11 | C16 | H16 | 120.8° | 90.0° |
| C16 | C11 | S19 | 125.5° | 90.0° |
| C11 | S19 | C8 | 93.1° | 90.0° |
| S19 | C8 | B7 | 120.1° | 90.0° |
| C8 | B7 | O21 | 120.4° | 90.0° |
| C8 | B7 | O20 | 109.8° | 90.0° |
| O21 | B7 | O20 | 109.2° | 90.0° |
| B7 | O21 | HO21 | 109.5° | 90.0° |
| B7 | O20 | HO20 | 109.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | N22 | H23 | 180.0° | 90.0° |
| O24 | C23 | N22 | C12 | 93.1° | 90.0° |
| O24 | C23 | N22 | C17 | 91.0° | 90.0° |
| C23 | N22 | C12 | C17 | 176.0° | 90.0° |
| C23 | N22 | C17 | O18 | 80.3° | 90.0° |
| C23 | N22 | C17 | H17 | 99.7° | 90.0° |
| C23 | N22 | C12 | C14 | 66.6° | 90.0° |
| C23 | N22 | C12 | H121 | 53.4° | 90.0° |
| C23 | N22 | C12 | H122 | 175.8° | 90.0° |
| H23 | C23 | N22 | C12 | 86.9° | 90.0° |
| H23 | C23 | N22 | C17 | 89.0° | 90.0° |
| C12 | N22 | C17 | O18 | 103.5° | 90.0° |
| C12 | N22 | C17 | H17 | 76.5° | 90.0° |
| N22 | C12 | C14 | H121 | 120.0° | 90.0° |
| N22 | C12 | C14 | H122 | 117.6° | 90.0° |
| N22 | C12 | H121 | H122 | 117.8° | 90.0° |
| N22 | C12 | C14 | C13 | 129.1° | 90.0° |
| N22 | C12 | C14 | C15 | 50.6° | 90.0° |
| N22 | C17 | O18 | H17 | 180.0° | 90.0° |
| C17 | N22 | C12 | C14 | 117.4° | 90.0° |
| C17 | N22 | C12 | H121 | 122.6° | 90.0° |
| C17 | N22 | C12 | H122 | 0.2° | 90.0° |
| C14 | C12 | H121 | H122 | 117.8° | 90.0° |
| C12 | C14 | C13 | C15 | 179.7° | 90.0° |
| C12 | C14 | C13 | C10 | 178.4° | 90.0° |
| C12 | C14 | C13 | H13 | 1.6° | 90.0° |
| C12 | C14 | C15 | C16 | 179.1° | 90.0° |
| C12 | C14 | C15 | H15 | 0.9° | 90.0° |
| H121 | C12 | C14 | C13 | 9.1° | 90.0° |
| H121 | C12 | C14 | C15 | 170.6° | 90.0° |
| H122 | C12 | C14 | C13 | 113.3° | 90.0° |
| H122 | C12 | C14 | C15 | 67.1° | 90.0° |
| C14 | C13 | C10 | H13 | 180.0° | 90.0° |
| C14 | C13 | C10 | C9 | 179.0° | 90.0° |
| C14 | C13 | C10 | C11 | 1.8° | 90.0° |
| C13 | C14 | C15 | C16 | 0.6° | 90.0° |
| C13 | C14 | C15 | H15 | 179.4° | 90.0° |
| C15 | C14 | C13 | C10 | 1.3° | 90.0° |
| C15 | C14 | C13 | H13 | 178.7° | 90.0° |
| C14 | C15 | C16 | H15 | 180.0° | 90.0° |
| C14 | C15 | C16 | C11 | 0.4° | 90.0° |
| C14 | C15 | C16 | H16 | 179.6° | 90.0° |
| C13 | C10 | C9 | C11 | 179.3° | 90.0° |
| C13 | C10 | C9 | C8 | 179.7° | 90.0° |
| C13 | C10 | C9 | H9 | 0.3° | 90.0° |
| C13 | C10 | C11 | C16 | 1.6° | 90.0° |
| C13 | C10 | C11 | S19 | 179.8° | 90.0° |
| H13 | C13 | C10 | C9 | 1.1° | 90.0° |
| H13 | C13 | C10 | C11 | 178.2° | 90.0° |
| C10 | C9 | C8 | H9 | 180.0° | 90.0° |
| C9 | C10 | C11 | C16 | 179.0° | 90.0° |
| C9 | C10 | C11 | S19 | 0.5° | 90.0° |
| C10 | C9 | C8 | S19 | 1.1° | 90.0° |
| C10 | C9 | C8 | B7 | 175.7° | 90.0° |
| C11 | C10 | C9 | C8 | 1.0° | 90.0° |
| C11 | C10 | C9 | H9 | 179.0° | 90.0° |
| C10 | C11 | C16 | C15 | 1.0° | 90.0° |
| C10 | C11 | C16 | S19 | 178.3° | 90.0° |
| C10 | C11 | C16 | H16 | 179.0° | 90.0° |
| C10 | C11 | S19 | C8 | 0.2° | 90.0° |
| C9 | C8 | S19 | C11 | 0.8° | 90.0° |
| C9 | C8 | S19 | B7 | 174.9° | 90.0° |
| C9 | C8 | B7 | O21 | 179.3° | 90.0° |
| C9 | C8 | B7 | O20 | 51.4° | 90.0° |
| H9 | C9 | C8 | S19 | 178.8° | 90.0° |
| H9 | C9 | C8 | B7 | 4.3° | 90.0° |
| C15 | C16 | C11 | H16 | 180.0° | 90.0° |
| C15 | C16 | C11 | S19 | 179.3° | 90.0° |
| H15 | C15 | C16 | C11 | 179.6° | 90.0° |
| H15 | C15 | C16 | H16 | 0.4° | 90.0° |
| C16 | C11 | S19 | C8 | 178.3° | 90.0° |
| H16 | C16 | C11 | S19 | 0.7° | 90.0° |
| C11 | S19 | C8 | B7 | 175.7° | 90.0° |
| S19 | C8 | B7 | O21 | 5.1° | 90.0° |
| S19 | C8 | B7 | O20 | 122.8° | 90.0° |
| C8 | B7 | O21 | O20 | 128.2° | 90.0° |
| C8 | B7 | O20 | HO20 | 132.9° | 90.0° |
| C8 | B7 | O21 | HO21 | 15.0° | 90.0° |
| O21 | B7 | O20 | HO20 | 1.0° | 90.0° |
| O20 | B7 | O21 | HO21 | 143.2° | 90.0° |
