7VA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C28 | sing | 1.43Å | 1.40Å | |
| O27 | C23 | sing | 1.36Å | 1.40Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.37Å | 1.39Å | Aromatic |
| C26 | N18 | sing | 1.46Å | 1.45Å | |
| C19 | N18 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.37Å | Aromatic |
| N18 | C17 | sing | 1.36Å | 1.33Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | N21 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | N21 | doub | 1.30Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | O15 | sing | 1.43Å | 1.40Å | |
| O15 | C12 | sing | 1.36Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| S04 | C03 | sing | 1.83Å | 1.68Å | |
| S04 | C05 | sing | 1.77Å | 1.63Å | |
| C08 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.46Å | |
| O06 | C05 | doub | 1.22Å | 1.18Å | |
| C05 | N01 | sing | 1.33Å | 1.32Å | |
| C02 | N01 | sing | 1.32Å | 1.41Å | |
| C02 | O07 | doub | 1.21Å | 1.18Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C03 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | O27 | C23 | 113.8° | 117.0° |
| O27 | C28 | H8 | 109.5° | 109.5° |
| O27 | C28 | H9 | 109.5° | 109.5° |
| O27 | C28 | H10 | 109.4° | 109.5° |
| O27 | C23 | C22 | 119.8° | 119.8° |
| O27 | C23 | C24 | 120.1° | 119.8° |
| C22 | C23 | C24 | 120.1° | 120.3° |
| C23 | C22 | C19 | 119.9° | 119.7° |
| C23 | C22 | H3 | 120.0° | 120.2° |
| C23 | C24 | C25 | 120.0° | 120.6° |
| C23 | C24 | H4 | 120.0° | 119.7° |
| C22 | C19 | N18 | 133.4° | 134.1° |
| C22 | C19 | C20 | 120.0° | 119.9° |
| C19 | C22 | H3 | 120.0° | 120.1° |
| C24 | C25 | C20 | 119.9° | 120.0° |
| C25 | C24 | H4 | 120.0° | 119.7° |
| C24 | C25 | H18 | 120.1° | 120.0° |
| C26 | N18 | C19 | 125.7° | 126.3° |
| C26 | N18 | C17 | 125.8° | 126.3° |
| N18 | C26 | H5 | 109.5° | 109.5° |
| N18 | C26 | H6 | 109.5° | 109.5° |
| N18 | C26 | H7 | 109.4° | 109.5° |
| N18 | C19 | C20 | 106.6° | 106.0° |
| C19 | N18 | C17 | 108.5° | 107.3° |
| C19 | C20 | C25 | 120.0° | 119.5° |
| C19 | C20 | N21 | 107.2° | 107.0° |
| N18 | C17 | N21 | 109.5° | 110.1° |
| N18 | C17 | C16 | 125.4° | 125.0° |
| C25 | C20 | N21 | 132.8° | 133.5° |
| C20 | C25 | H18 | 120.0° | 120.0° |
| C20 | N21 | C17 | 108.2° | 109.6° |
| N21 | C17 | C16 | 125.1° | 124.9° |
| C17 | C16 | O15 | 107.3° | 109.5° |
| C17 | C16 | H16 | 110.0° | 109.5° |
| C17 | C16 | H17 | 110.0° | 109.5° |
| C16 | O15 | C12 | 116.3° | 117.0° |
| O15 | C16 | H16 | 110.0° | 109.5° |
| O15 | C16 | H17 | 110.0° | 109.5° |
| O15 | C12 | C11 | 121.3° | 120.0° |
| O15 | C12 | C13 | 119.1° | 120.1° |
| C11 | C12 | C13 | 119.6° | 119.9° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C12 | C11 | H14 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.3° | 119.9° |
| C12 | C13 | H2 | 119.9° | 120.1° |
| C11 | C10 | C09 | 120.2° | 120.0° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C10 | C11 | H14 | 120.0° | 120.0° |
| C13 | C14 | C09 | 120.2° | 120.1° |
| C14 | C13 | H2 | 119.8° | 120.0° |
| C13 | C14 | H15 | 119.9° | 119.9° |
| C10 | C09 | C14 | 119.6° | 120.1° |
| C10 | C09 | C08 | 120.4° | 119.9° |
| C09 | C10 | H1 | 119.9° | 120.0° |
| C14 | C09 | C08 | 119.9° | 120.0° |
| C09 | C14 | H15 | 119.9° | 120.0° |
| C09 | C08 | C03 | 112.8° | 109.4° |
| C09 | C08 | H12 | 108.6° | 109.5° |
| C09 | C08 | H13 | 108.6° | 109.4° |
| C03 | S04 | C05 | 98.1° | 94.3° |
| S04 | C03 | C08 | 127.2° | 110.8° |
| S04 | C03 | C02 | 106.0° | 103.0° |
| S04 | C03 | H19 | 90.2° | 110.7° |
| S04 | C05 | O06 | 125.1° | 126.1° |
| S04 | C05 | N01 | 109.8° | 107.7° |
| C08 | C03 | C02 | 126.8° | 110.7° |
| C03 | C08 | H12 | 108.6° | 109.5° |
| C03 | C08 | H13 | 108.6° | 109.5° |
| C08 | C03 | H19 | 90.2° | 110.7° |
| C03 | C02 | N01 | 109.8° | 113.8° |
| C03 | C02 | O07 | 125.3° | 123.1° |
| C02 | C03 | H19 | 90.2° | 110.7° |
| O06 | C05 | N01 | 125.1° | 126.2° |
| C05 | N01 | C02 | 116.3° | 121.3° |
| C05 | N01 | H11 | 121.9° | 119.4° |
| N01 | C02 | O07 | 124.9° | 123.1° |
| C02 | N01 | H11 | 121.8° | 119.3° |
| H5 | C26 | H6 | 109.5° | 109.4° |
| H5 | C26 | H7 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.5° |
| H8 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.4° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | O27 | C23 | C22 | 127.2° | 180.0° |
| C28 | O27 | C23 | C24 | 52.8° | 0.0° |
| O27 | C28 | H8 | H9 | 120.0° | 120.0° |
| O27 | C28 | H8 | H10 | 120.0° | 120.0° |
| O27 | C28 | H9 | H10 | 120.0° | 120.0° |
| O27 | C23 | C22 | C24 | 180.0° | 180.0° |
| O27 | C23 | C22 | C19 | 180.0° | 180.0° |
| O27 | C23 | C24 | C25 | 180.0° | 180.0° |
| O27 | C23 | C22 | H3 | 0.0° | 0.1° |
| O27 | C23 | C24 | H4 | 0.0° | 0.0° |
| C23 | O27 | C28 | H8 | 180.0° | 60.0° |
| C23 | O27 | C28 | H9 | 60.0° | 60.0° |
| C23 | O27 | C28 | H10 | 60.0° | 180.0° |
| C23 | C22 | C19 | H3 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C19 | N18 | 180.0° | 180.0° |
| C23 | C22 | C19 | C20 | 0.0° | 0.1° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| C24 | C23 | C22 | C19 | 0.0° | 0.0° |
| C23 | C24 | C25 | H4 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.1° | 0.0° |
| C24 | C23 | C22 | H3 | 180.0° | 179.9° |
| C23 | C24 | C25 | H18 | 179.9° | 180.0° |
| C22 | C19 | N18 | C26 | 0.0° | 0.1° |
| C22 | C19 | N18 | C20 | 180.0° | 179.9° |
| C22 | C19 | N18 | C17 | 180.0° | 180.0° |
| C22 | C19 | C20 | C25 | 0.1° | 0.1° |
| C22 | C19 | C20 | N21 | 180.0° | 180.0° |
| C24 | C25 | C20 | C19 | 0.1° | 0.1° |
| C24 | C25 | C20 | H18 | 180.0° | 179.9° |
| C24 | C25 | C20 | N21 | 180.0° | 180.0° |
| C26 | N18 | C19 | C17 | 180.0° | 179.9° |
| C26 | N18 | C19 | C20 | 179.9° | 180.0° |
| C26 | N18 | C17 | N21 | 179.9° | 180.0° |
| C26 | N18 | C17 | C16 | 0.3° | 0.3° |
| N18 | C26 | H5 | H6 | 120.0° | 120.0° |
| N18 | C26 | H5 | H7 | 120.0° | 120.0° |
| N18 | C26 | H6 | H7 | 120.0° | 120.0° |
| N18 | C19 | C20 | C25 | 180.0° | 180.0° |
| N18 | C19 | C20 | N21 | 0.0° | 0.0° |
| C19 | N18 | C17 | N21 | 0.0° | 0.1° |
| C19 | N18 | C17 | C16 | 179.8° | 179.8° |
| N18 | C19 | C22 | H3 | 0.0° | 0.1° |
| C19 | N18 | C26 | H5 | 180.0° | 90.1° |
| C19 | N18 | C26 | H6 | 60.0° | 29.9° |
| C19 | N18 | C26 | H7 | 60.0° | 149.9° |
| C20 | C19 | N18 | C17 | 0.0° | 0.1° |
| C19 | C20 | C25 | N21 | 180.0° | 180.0° |
| C19 | C20 | N21 | C17 | 0.0° | 0.0° |
| C20 | C19 | C22 | H3 | 180.0° | 179.9° |
| C19 | C20 | C25 | H18 | 179.9° | 180.0° |
| N18 | C17 | N21 | C20 | 0.0° | 0.0° |
| N18 | C17 | N21 | C16 | 179.8° | 179.7° |
| N18 | C17 | C16 | O15 | 158.8° | 89.7° |
| C17 | N18 | C26 | H5 | 0.1° | 90.0° |
| C17 | N18 | C26 | H6 | 120.0° | 150.0° |
| C17 | N18 | C26 | H7 | 120.1° | 30.0° |
| N18 | C17 | C16 | H16 | 81.5° | 30.3° |
| N18 | C17 | C16 | H17 | 39.1° | 150.3° |
| C25 | C20 | N21 | C17 | 179.9° | 180.0° |
| C20 | C25 | C24 | H4 | 179.9° | 180.0° |
| C20 | N21 | C17 | C16 | 179.8° | 179.7° |
| N21 | C20 | C25 | H18 | 0.0° | 0.1° |
| N21 | C17 | C16 | O15 | 21.0° | 90.0° |
| N21 | C17 | C16 | H16 | 98.7° | 150.0° |
| N21 | C17 | C16 | H17 | 140.7° | 30.1° |
| C17 | C16 | O15 | H16 | 119.7° | 120.0° |
| C17 | C16 | O15 | H17 | 119.7° | 120.1° |
| C17 | C16 | O15 | C12 | 111.8° | 180.0° |
| C17 | C16 | H16 | H17 | 121.0° | 120.0° |
| C16 | O15 | C12 | C11 | 13.0° | 180.0° |
| C16 | O15 | C12 | C13 | 167.3° | 0.0° |
| O15 | C16 | H16 | H17 | 121.0° | 120.0° |
| O15 | C12 | C11 | C13 | 179.8° | 180.0° |
| O15 | C12 | C11 | C10 | 179.8° | 180.0° |
| O15 | C12 | C13 | C14 | 179.8° | 179.7° |
| O15 | C12 | C13 | H2 | 0.2° | 0.2° |
| O15 | C12 | C11 | H14 | 0.2° | 0.0° |
| C12 | O15 | C16 | H16 | 128.5° | 60.0° |
| C12 | O15 | C16 | H17 | 7.9° | 59.9° |
| C12 | C11 | C10 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | H1 | 179.8° | 179.8° |
| C11 | C12 | C13 | H2 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | C14 | H2 | 180.0° | 179.5° |
| C12 | C13 | C14 | C09 | 0.2° | 0.5° |
| C13 | C12 | C11 | H14 | 179.9° | 180.0° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C14 | 0.5° | 0.2° |
| C11 | C10 | C09 | C08 | 179.5° | 179.7° |
| C13 | C14 | C09 | C10 | 0.5° | 0.5° |
| C13 | C14 | C09 | H15 | 180.0° | 179.5° |
| C13 | C14 | C09 | C08 | 179.6° | 179.5° |
| C10 | C09 | C14 | C08 | 179.0° | 179.9° |
| C10 | C09 | C08 | C03 | 90.7° | 90.0° |
| C10 | C09 | C08 | H12 | 148.8° | 30.0° |
| C10 | C09 | C08 | H13 | 29.8° | 150.1° |
| C09 | C10 | C11 | H14 | 179.8° | 180.0° |
| C10 | C09 | C14 | H15 | 179.5° | 180.0° |
| C14 | C09 | C08 | C03 | 90.3° | 89.9° |
| C14 | C09 | C10 | H1 | 179.5° | 180.0° |
| C09 | C14 | C13 | H2 | 179.7° | 180.0° |
| C14 | C09 | C08 | H12 | 30.2° | 150.0° |
| C14 | C09 | C08 | H13 | 149.2° | 30.0° |
| C09 | C08 | C03 | S04 | 49.6° | 71.4° |
| C09 | C08 | C03 | H12 | 120.5° | 120.0° |
| C09 | C08 | C03 | H13 | 120.5° | 119.9° |
| C09 | C08 | C03 | C02 | 131.2° | 175.0° |
| C08 | C09 | C10 | H1 | 0.5° | 0.1° |
| C09 | C08 | H12 | H13 | 118.5° | 120.0° |
| C08 | C09 | C14 | H15 | 0.4° | 0.0° |
| C09 | C08 | C03 | H19 | 40.8° | 51.8° |
| S04 | C03 | C08 | C02 | 179.2° | 113.6° |
| S04 | C03 | C08 | H19 | 90.4° | 123.2° |
| S04 | C03 | C02 | H19 | 90.3° | 118.4° |
| C03 | S04 | C05 | O06 | 179.8° | 180.0° |
| C03 | S04 | C05 | N01 | 0.2° | 0.3° |
| S04 | C03 | C02 | N01 | 0.3° | 0.0° |
| S04 | C03 | C02 | O07 | 179.8° | 180.0° |
| S04 | C03 | C08 | H12 | 170.1° | 48.6° |
| S04 | C03 | C08 | H13 | 70.9° | 168.7° |
| C05 | S04 | C03 | C08 | 179.6° | 118.6° |
| C05 | S04 | C03 | C02 | 0.3° | 0.2° |
| S04 | C05 | O06 | N01 | 179.9° | 179.7° |
| S04 | C05 | N01 | C02 | 0.1° | 0.4° |
| S04 | C05 | N01 | H11 | 179.9° | 179.9° |
| C05 | S04 | C03 | H19 | 90.0° | 118.2° |
| C08 | C03 | C02 | H19 | 90.4° | 123.1° |
| C08 | C03 | C02 | N01 | 179.6° | 118.5° |
| C08 | C03 | C02 | O07 | 0.5° | 61.5° |
| C03 | C08 | H12 | H13 | 118.5° | 120.0° |
| C03 | C02 | N01 | C05 | 0.1° | 0.3° |
| C03 | C02 | N01 | O07 | 179.9° | 179.9° |
| C03 | C02 | N01 | H11 | 179.9° | 180.0° |
| C02 | C03 | C08 | H12 | 10.7° | 65.0° |
| C02 | C03 | C08 | H13 | 108.3° | 55.1° |
| O06 | C05 | N01 | C02 | 180.0° | 179.9° |
| O06 | C05 | N01 | H11 | 0.1° | 0.2° |
| C05 | N01 | C02 | H11 | 180.0° | 179.7° |
| C05 | N01 | C02 | O07 | 180.0° | 179.8° |
| N01 | C02 | C03 | H19 | 90.0° | 118.4° |
| O07 | C02 | N01 | H11 | 0.0° | 0.1° |
| O07 | C02 | C03 | H19 | 89.9° | 61.7° |
| H1 | C10 | C11 | H14 | 0.2° | 0.2° |
| H2 | C13 | C14 | H15 | 0.3° | 0.5° |
| H4 | C24 | C25 | H18 | 0.1° | 0.1° |
| H5 | C26 | H6 | H7 | 120.0° | 120.0° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H12 | C08 | C03 | H19 | 79.7° | 171.9° |
| H13 | C08 | C03 | H19 | 161.2° | 68.1° |
