IMV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.26Å | |
| C2 | O3 | doub | 1.22Å | 1.26Å | |
| C2 | C4 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.46Å | 1.45Å | |
| N7 | C8 | sing | 1.34Å | 1.38Å | |
| N7 | C16 | sing | 1.40Å | 1.39Å | |
| C8 | O9 | doub | 1.21Å | 1.23Å | |
| C8 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | O20 | sing | 1.37Å | 1.37Å | |
| C19 | C23 | doub | 1.39Å | 1.35Å | Aromatic |
| O20 | C21 | sing | 1.44Å | 1.42Å | |
| C21 | O22 | sing | 1.44Å | 1.44Å | |
| O22 | C23 | sing | 1.36Å | 1.39Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 122.4° | 120.0° |
| O1 | C2 | C4 | 119.9° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| O3 | C2 | C4 | 117.6° | 120.0° |
| C2 | C4 | C5 | 123.0° | 120.2° |
| C2 | C4 | C23 | 119.8° | 120.2° |
| C5 | C4 | C23 | 117.1° | 119.6° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C17 | 121.0° | 120.0° |
| C4 | C23 | C19 | 121.5° | 119.7° |
| C4 | C23 | O22 | 127.2° | 131.6° |
| C6 | C5 | C17 | 118.2° | 120.0° |
| C5 | C6 | N7 | 116.6° | 109.5° |
| C5 | C6 | H6 | 107.2° | 109.5° |
| C5 | C6 | H6A | 107.2° | 109.4° |
| C5 | C17 | C18 | 120.3° | 120.4° |
| C5 | C17 | H17 | 119.9° | 119.8° |
| C6 | N7 | C8 | 125.5° | 123.9° |
| C6 | N7 | C16 | 122.4° | 123.9° |
| N7 | C6 | H6 | 107.2° | 109.5° |
| N7 | C6 | H6A | 107.2° | 109.5° |
| C8 | N7 | C16 | 112.0° | 112.2° |
| N7 | C8 | O9 | 128.8° | 126.5° |
| N7 | C8 | C10 | 107.9° | 107.1° |
| N7 | C16 | C11 | 107.4° | 110.2° |
| N7 | C16 | C15 | 129.9° | 130.8° |
| O9 | C8 | C10 | 123.3° | 126.4° |
| C8 | C10 | C11 | 101.6° | 104.0° |
| C8 | C10 | H10 | 112.2° | 110.5° |
| C8 | C10 | H10A | 112.2° | 110.5° |
| C10 | C11 | C12 | 127.5° | 132.8° |
| C10 | C11 | C16 | 111.1° | 106.3° |
| C11 | C10 | H10 | 112.2° | 110.5° |
| C11 | C10 | H10A | 112.2° | 110.5° |
| C12 | C11 | C16 | 121.4° | 120.8° |
| C11 | C12 | C13 | 117.1° | 119.9° |
| C11 | C12 | H12 | 121.5° | 120.0° |
| C11 | C16 | C15 | 122.8° | 118.9° |
| C12 | C13 | C14 | 121.0° | 119.8° |
| C13 | C12 | H12 | 121.4° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.1° |
| C13 | C14 | C15 | 121.7° | 120.4° |
| C14 | C13 | H13 | 119.5° | 120.1° |
| C13 | C14 | H14 | 119.2° | 119.8° |
| C14 | C15 | C16 | 116.1° | 120.1° |
| C15 | C14 | H14 | 119.1° | 119.8° |
| C14 | C15 | H15 | 122.0° | 120.0° |
| C16 | C15 | H15 | 122.0° | 119.9° |
| C17 | C18 | C19 | 118.0° | 120.4° |
| C18 | C17 | H17 | 119.8° | 119.8° |
| C17 | C18 | H18 | 121.0° | 119.8° |
| C18 | C19 | O20 | 125.6° | 131.5° |
| C18 | C19 | C23 | 122.1° | 119.9° |
| C19 | C18 | H18 | 121.0° | 119.8° |
| O20 | C19 | C23 | 112.4° | 108.6° |
| C19 | O20 | C21 | 101.6° | 105.4° |
| C19 | C23 | O22 | 111.2° | 108.7° |
| O20 | C21 | O22 | 112.6° | 103.7° |
| O20 | C21 | H21 | 108.4° | 110.6° |
| O20 | C21 | H21A | 108.4° | 110.6° |
| C21 | O22 | C23 | 100.9° | 105.6° |
| O22 | C21 | H21 | 108.4° | 110.6° |
| O22 | C21 | H21A | 108.4° | 110.6° |
| H6 | C6 | H6A | 111.7° | 109.5° |
| H10 | C10 | H10A | 106.6° | 110.6° |
| H21 | C21 | H21A | 110.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 177.6° | 180.0° |
| O1 | C2 | C4 | C5 | 35.6° | 85.1° |
| O1 | C2 | C4 | C23 | 144.5° | 94.5° |
| O3 | C2 | C4 | C5 | 142.1° | 94.8° |
| O3 | C2 | C4 | C23 | 37.9° | 85.5° |
| O3 | C2 | O1 | H1 | 0.0° | 5.0° |
| C2 | C4 | C5 | C23 | 180.0° | 179.7° |
| C2 | C4 | C5 | C6 | 0.8° | 0.1° |
| C2 | C4 | C5 | C17 | 179.2° | 180.0° |
| C2 | C4 | C23 | C19 | 179.4° | 179.7° |
| C2 | C4 | C23 | O22 | 0.1° | 0.7° |
| C4 | C2 | O1 | H1 | 177.5° | 174.9° |
| C4 | C5 | C6 | C17 | 179.9° | 179.9° |
| C4 | C5 | C6 | N7 | 171.0° | 174.1° |
| C4 | C5 | C17 | C18 | 0.5° | 0.1° |
| C5 | C4 | C23 | C19 | 0.6° | 0.6° |
| C5 | C4 | C23 | O22 | 179.9° | 179.6° |
| C4 | C5 | C6 | H6 | 69.0° | 54.1° |
| C4 | C5 | C6 | H6A | 51.0° | 65.9° |
| C4 | C5 | C17 | H17 | 179.5° | 179.9° |
| C23 | C4 | C5 | C6 | 179.2° | 179.7° |
| C23 | C4 | C5 | C17 | 0.7° | 0.4° |
| C4 | C23 | C19 | C18 | 0.1° | 0.6° |
| C4 | C23 | C19 | O20 | 180.0° | 179.6° |
| C4 | C23 | C19 | O22 | 179.6° | 179.2° |
| C4 | C23 | O22 | C21 | 173.1° | 162.2° |
| C5 | C6 | N7 | H6 | 120.0° | 120.0° |
| C5 | C6 | N7 | H6A | 120.0° | 120.0° |
| C5 | C6 | N7 | C8 | 90.2° | 85.8° |
| C5 | C6 | N7 | C16 | 85.8° | 94.5° |
| C6 | C5 | C17 | C18 | 179.5° | 180.0° |
| C5 | C6 | H6 | H6A | 117.1° | 119.9° |
| C6 | C5 | C17 | H17 | 0.5° | 0.0° |
| C17 | C5 | C6 | N7 | 9.1° | 5.8° |
| C5 | C17 | C18 | H17 | 180.0° | 180.0° |
| C5 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C5 | C6 | H6 | 110.9° | 125.8° |
| C17 | C5 | C6 | H6A | 129.1° | 114.2° |
| C5 | C17 | C18 | H18 | 180.0° | 179.9° |
| C6 | N7 | C8 | C16 | 176.4° | 179.7° |
| C6 | N7 | C8 | O9 | 0.1° | 0.0° |
| C6 | N7 | C8 | C10 | 177.7° | 180.0° |
| C6 | N7 | C16 | C11 | 177.7° | 179.8° |
| C6 | N7 | C16 | C15 | 3.0° | 0.7° |
| N7 | C6 | H6 | H6A | 117.1° | 120.0° |
| N7 | C8 | O9 | C10 | 177.4° | 180.0° |
| N7 | C8 | C10 | C11 | 0.8° | 0.0° |
| C8 | N7 | C16 | C11 | 1.2° | 0.5° |
| C8 | N7 | C16 | C15 | 179.5° | 179.6° |
| C8 | N7 | C6 | H6 | 29.8° | 34.2° |
| C8 | N7 | C6 | H6A | 149.9° | 154.3° |
| N7 | C8 | C10 | H10 | 120.8° | 118.7° |
| N7 | C8 | C10 | H10A | 119.2° | 118.7° |
| C16 | N7 | C8 | O9 | 176.4° | 179.7° |
| C16 | N7 | C8 | C10 | 1.3° | 0.3° |
| N7 | C16 | C11 | C10 | 0.6° | 0.4° |
| N7 | C16 | C11 | C12 | 179.6° | 179.8° |
| N7 | C16 | C11 | C15 | 179.4° | 179.2° |
| N7 | C16 | C15 | C14 | 179.1° | 179.7° |
| C16 | N7 | C6 | H6 | 154.2° | 145.4° |
| C16 | N7 | C6 | H6A | 34.1° | 25.4° |
| N7 | C16 | C15 | H15 | 0.8° | 0.7° |
| O9 | C8 | C10 | C11 | 177.1° | 180.0° |
| O9 | C8 | C10 | H10 | 57.0° | 61.3° |
| O9 | C8 | C10 | H10A | 63.0° | 61.3° |
| C8 | C10 | C11 | H10 | 120.0° | 118.7° |
| C8 | C10 | C11 | H10A | 120.0° | 118.6° |
| C8 | C10 | C11 | C12 | 179.6° | 180.0° |
| C8 | C10 | C11 | C16 | 0.1° | 0.3° |
| C8 | C10 | H10 | H10A | 123.2° | 122.6° |
| C10 | C11 | C12 | C16 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C16 | C15 | 180.0° | 179.6° |
| C11 | C10 | H10 | H10A | 123.2° | 122.7° |
| C10 | C11 | C12 | H12 | 0.2° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C12 | C11 | C10 | H10 | 59.6° | 61.4° |
| C12 | C11 | C10 | H10A | 60.4° | 61.4° |
| C11 | C12 | C13 | H13 | 179.6° | 179.9° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C16 | C11 | C10 | H10 | 120.1° | 118.9° |
| C16 | C11 | C10 | H10A | 119.9° | 118.3° |
| C16 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.4° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C15 | C14 | C13 | H13 | 179.3° | 179.9° |
| C16 | C15 | C14 | H14 | 179.5° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | O20 | 179.6° | 180.0° |
| C17 | C18 | C19 | C23 | 0.2° | 0.3° |
| C18 | C19 | O20 | C23 | 179.9° | 179.8° |
| C18 | C19 | O20 | C21 | 172.8° | 162.7° |
| C18 | C19 | C23 | O22 | 179.7° | 179.8° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | O20 | C21 | O22 | 11.8° | 27.1° |
| O20 | C19 | C23 | O22 | 0.4° | 0.4° |
| O20 | C19 | C18 | H18 | 0.4° | 0.1° |
| C19 | O20 | C21 | H21 | 131.8° | 91.5° |
| C19 | O20 | C21 | H21A | 108.2° | 145.7° |
| C23 | C19 | O20 | C21 | 7.3° | 17.5° |
| C19 | C23 | O22 | C21 | 6.5° | 16.9° |
| C23 | C19 | C18 | H18 | 179.8° | 179.7° |
| O20 | C21 | O22 | H21 | 120.0° | 118.6° |
| O20 | C21 | O22 | H21A | 120.0° | 118.6° |
| O20 | C21 | O22 | C23 | 11.5° | 26.9° |
| O20 | C21 | H21 | H21A | 118.7° | 122.9° |
| O22 | C21 | H21 | H21A | 118.7° | 122.8° |
| C23 | O22 | C21 | H21 | 131.5° | 91.7° |
| C23 | O22 | C21 | H21A | 108.5° | 145.5° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| H13 | C13 | C14 | H14 | 0.7° | 0.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
