EFV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.38Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| O9 | C8 | sing | 1.36Å | 1.37Å | |
| C3 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| N7 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.49Å | |
| N28 | C27 | trip | 1.14Å | 1.14Å | |
| N16 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| N16 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| C22 | N23 | doub | 1.31Å | 1.31Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.47Å | 1.48Å | |
| C21 | N18 | sing | 1.41Å | 1.43Å | |
| C21 | C25 | doub | 1.36Å | 1.36Å | Aromatic |
| N18 | C19 | sing | 1.34Å | 1.36Å | |
| N24 | C25 | sing | 1.36Å | 1.36Å | Aromatic |
| N24 | C26 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | O20 | doub | 1.22Å | 1.21Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 119.6° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.4° |
| O2 | C3 | C8 | 121.9° | 120.4° |
| O2 | C3 | C4 | 120.6° | 120.4° |
| C10 | O9 | C8 | 121.7° | 117.0° |
| O9 | C10 | H6 | 109.5° | 109.5° |
| O9 | C10 | H7 | 109.5° | 109.4° |
| O9 | C10 | H8 | 109.4° | 109.5° |
| O9 | C8 | C3 | 118.8° | 119.6° |
| O9 | C8 | N7 | 121.6° | 119.5° |
| C8 | C3 | C4 | 117.4° | 119.1° |
| C3 | C8 | N7 | 119.4° | 120.9° |
| C3 | C4 | C5 | 121.6° | 118.3° |
| C3 | C4 | H4 | 119.2° | 120.9° |
| C8 | N7 | C6 | 124.2° | 121.8° |
| C4 | C5 | C6 | 117.4° | 119.0° |
| C4 | C5 | C11 | 118.2° | 120.5° |
| C5 | C4 | H4 | 119.2° | 120.8° |
| N7 | C6 | C5 | 120.0° | 120.8° |
| N7 | C6 | H5 | 120.0° | 119.7° |
| C6 | C5 | C11 | 124.1° | 120.5° |
| C5 | C6 | H5 | 120.0° | 119.6° |
| C5 | C11 | N16 | 118.1° | 119.6° |
| C5 | C11 | C12 | 121.6° | 119.6° |
| N28 | C27 | C26 | 178.6° | 179.9° |
| C15 | N16 | C11 | 122.4° | 121.6° |
| N16 | C15 | C17 | 133.2° | 132.9° |
| N16 | C15 | C14 | 120.1° | 120.9° |
| N16 | C11 | C12 | 119.8° | 120.8° |
| C15 | C17 | N18 | 106.1° | 106.3° |
| C17 | C15 | C14 | 106.7° | 106.2° |
| C15 | C17 | H11 | 110.3° | 110.1° |
| C15 | C17 | H12 | 110.3° | 110.1° |
| C17 | N18 | C21 | 125.6° | 125.6° |
| C17 | N18 | C19 | 108.0° | 108.8° |
| N18 | C17 | H11 | 110.3° | 110.1° |
| N18 | C17 | H12 | 110.3° | 110.1° |
| N23 | C22 | C21 | 109.0° | 108.4° |
| C22 | N23 | N24 | 108.7° | 108.4° |
| N23 | C22 | H13 | 125.5° | 125.8° |
| C22 | C21 | N18 | 127.0° | 126.1° |
| C22 | C21 | C25 | 106.3° | 107.8° |
| C21 | C22 | H13 | 125.5° | 125.8° |
| C15 | C14 | C19 | 108.1° | 108.4° |
| C15 | C14 | C13 | 119.8° | 119.0° |
| C11 | C12 | C13 | 119.6° | 119.3° |
| C11 | C12 | H9 | 120.2° | 120.4° |
| N23 | N24 | C25 | 107.0° | 107.9° |
| N23 | N24 | C26 | 126.6° | 126.1° |
| C27 | C26 | N24 | 112.9° | 109.5° |
| C27 | C26 | H15 | 108.6° | 109.4° |
| C27 | C26 | H16 | 108.6° | 109.6° |
| N18 | C21 | C25 | 126.7° | 126.1° |
| C21 | N18 | C19 | 126.4° | 125.6° |
| C21 | C25 | N24 | 109.0° | 107.6° |
| C21 | C25 | H14 | 125.5° | 126.2° |
| N18 | C19 | C14 | 111.0° | 110.3° |
| N18 | C19 | O20 | 126.3° | 124.9° |
| C25 | N24 | C26 | 126.4° | 126.0° |
| N24 | C25 | H14 | 125.5° | 126.3° |
| N24 | C26 | H15 | 108.6° | 109.4° |
| N24 | C26 | H16 | 108.6° | 109.5° |
| C12 | C13 | C14 | 118.2° | 118.3° |
| C13 | C12 | H9 | 120.2° | 120.3° |
| C12 | C13 | H10 | 120.9° | 120.8° |
| C19 | C14 | C13 | 132.0° | 132.6° |
| C14 | C19 | O20 | 122.6° | 124.8° |
| C14 | C13 | H10 | 120.9° | 120.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 110.1° |
| H15 | C26 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C8 | 136.7° | 180.0° |
| C1 | O2 | C3 | C4 | 43.9° | 0.4° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 119.9° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O2 | C3 | C8 | O9 | 2.7° | 0.3° |
| O2 | C3 | C8 | C4 | 179.4° | 179.7° |
| O2 | C3 | C8 | N7 | 179.2° | 179.7° |
| O2 | C3 | C4 | C5 | 179.1° | 179.7° |
| C3 | O2 | C1 | H1 | 180.0° | 60.1° |
| C3 | O2 | C1 | H2 | 60.0° | 59.9° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | C4 | H4 | 0.9° | 0.3° |
| C10 | O9 | C8 | C3 | 162.3° | 180.0° |
| C10 | O9 | C8 | N7 | 21.3° | 0.0° |
| O9 | C10 | H6 | H7 | 120.0° | 120.0° |
| O9 | C10 | H6 | H8 | 120.0° | 120.0° |
| O9 | C10 | H7 | H8 | 120.0° | 119.9° |
| O9 | C8 | C3 | N7 | 176.5° | 180.0° |
| O9 | C8 | C3 | C4 | 176.7° | 180.0° |
| O9 | C8 | N7 | C6 | 177.7° | 180.0° |
| C8 | O9 | C10 | H6 | 180.0° | 180.0° |
| C8 | O9 | C10 | H7 | 60.0° | 59.9° |
| C8 | O9 | C10 | H8 | 60.0° | 60.0° |
| C8 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C8 | N7 | C6 | 1.3° | 0.0° |
| C8 | C3 | C4 | H4 | 179.7° | 180.0° |
| C4 | C3 | C8 | N7 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | C11 | 174.8° | 179.9° |
| C8 | N7 | C6 | C5 | 2.4° | 0.1° |
| C8 | N7 | C6 | H5 | 177.6° | 180.0° |
| C4 | C5 | C6 | N7 | 2.3° | 0.1° |
| C4 | C5 | C6 | C11 | 173.1° | 179.9° |
| C4 | C5 | C11 | N16 | 12.5° | 0.3° |
| C4 | C5 | C11 | C12 | 160.0° | 180.0° |
| C4 | C5 | C6 | H5 | 177.7° | 180.0° |
| N7 | C6 | C5 | H5 | 180.0° | 179.9° |
| N7 | C6 | C5 | C11 | 175.4° | 180.0° |
| C6 | C5 | C11 | N16 | 174.5° | 179.6° |
| C6 | C5 | C11 | C12 | 13.0° | 0.1° |
| C6 | C5 | C4 | H4 | 178.7° | 180.0° |
| C5 | C11 | N16 | C15 | 175.8° | 179.7° |
| C5 | C11 | N16 | C12 | 172.6° | 179.7° |
| C5 | C11 | C12 | C13 | 174.0° | 180.0° |
| C11 | C5 | C4 | H4 | 5.2° | 0.1° |
| C11 | C5 | C6 | H5 | 4.6° | 0.1° |
| C5 | C11 | C12 | H9 | 6.0° | 0.0° |
| N28 | C27 | C26 | N24 | 161.6° | 153.6° |
| N28 | C27 | C26 | H15 | 77.9° | 86.5° |
| N28 | C27 | C26 | H16 | 41.1° | 33.5° |
| N16 | C15 | C17 | C14 | 179.0° | 179.6° |
| N16 | C15 | C17 | N18 | 177.2° | 179.7° |
| C15 | N16 | C11 | C12 | 3.2° | 0.6° |
| N16 | C15 | C14 | C19 | 178.4° | 179.7° |
| N16 | C15 | C14 | C13 | 1.0° | 0.3° |
| N16 | C15 | C17 | H11 | 63.3° | 60.5° |
| N16 | C15 | C17 | H12 | 57.8° | 61.1° |
| C11 | N16 | C15 | C17 | 179.2° | 179.8° |
| C11 | N16 | C15 | C14 | 1.9° | 0.6° |
| N16 | C11 | C12 | C13 | 1.7° | 0.2° |
| N16 | C11 | C12 | H9 | 178.4° | 179.7° |
| C15 | C17 | N18 | H11 | 119.5° | 119.2° |
| C15 | C17 | N18 | H12 | 119.5° | 119.2° |
| C15 | C17 | N18 | C21 | 178.2° | 180.0° |
| C15 | C17 | N18 | C19 | 2.2° | 0.0° |
| C17 | C15 | C14 | C19 | 0.7° | 0.0° |
| C17 | C15 | C14 | C13 | 178.2° | 180.0° |
| C15 | C17 | H11 | H12 | 121.6° | 121.6° |
| C17 | N18 | C21 | C22 | 15.6° | 0.3° |
| N18 | C17 | C15 | C14 | 1.8° | 0.0° |
| C17 | N18 | C21 | C19 | 179.5° | 180.0° |
| C17 | N18 | C21 | C25 | 163.5° | 180.0° |
| C17 | N18 | C19 | C14 | 1.8° | 0.0° |
| C17 | N18 | C19 | O20 | 179.1° | 180.0° |
| N18 | C17 | H11 | H12 | 121.5° | 121.6° |
| N23 | C22 | C21 | H13 | 180.0° | 180.0° |
| N23 | C22 | C21 | N18 | 180.0° | 180.0° |
| N23 | C22 | C21 | C25 | 0.8° | 0.3° |
| C22 | N23 | N24 | C25 | 1.3° | 0.3° |
| C22 | N23 | N24 | C26 | 179.6° | 180.0° |
| C21 | C22 | N23 | N24 | 1.2° | 0.0° |
| C22 | C21 | N18 | C25 | 179.1° | 179.7° |
| C22 | C21 | N18 | C19 | 163.9° | 179.7° |
| C22 | C21 | C25 | N24 | 0.0° | 0.4° |
| C22 | C21 | C25 | H14 | 179.9° | 179.8° |
| C15 | C14 | C19 | N18 | 0.7° | 0.0° |
| C15 | C14 | C13 | C12 | 2.4° | 0.0° |
| C15 | C14 | C19 | C13 | 177.0° | 179.9° |
| C15 | C14 | C19 | O20 | 178.0° | 179.9° |
| C15 | C14 | C13 | H10 | 177.6° | 179.9° |
| C14 | C15 | C17 | H11 | 117.7° | 119.2° |
| C14 | C15 | C17 | H12 | 121.3° | 119.2° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C11 | C12 | C13 | H10 | 178.9° | 180.0° |
| N23 | N24 | C26 | C27 | 99.9° | 54.9° |
| N23 | N24 | C25 | C21 | 0.8° | 0.4° |
| N23 | N24 | C25 | C26 | 178.4° | 179.8° |
| N24 | N23 | C22 | H13 | 178.8° | 180.0° |
| N23 | N24 | C25 | H14 | 179.2° | 179.8° |
| N23 | N24 | C26 | H15 | 20.6° | 65.0° |
| N23 | N24 | C26 | H16 | 139.6° | 175.0° |
| C27 | C26 | N24 | C25 | 82.0° | 125.4° |
| C27 | C26 | N24 | H15 | 120.5° | 119.9° |
| C27 | C26 | N24 | H16 | 120.5° | 120.1° |
| C27 | C26 | H15 | H16 | 118.5° | 120.1° |
| N18 | C21 | C25 | N24 | 179.2° | 179.8° |
| C21 | N18 | C19 | C14 | 178.6° | 180.0° |
| C21 | N18 | C19 | O20 | 1.4° | 0.1° |
| C21 | N18 | C17 | H11 | 62.3° | 60.8° |
| C21 | N18 | C17 | H12 | 58.8° | 60.8° |
| N18 | C21 | C22 | H13 | 0.0° | 0.0° |
| N18 | C21 | C25 | H14 | 0.8° | 0.0° |
| C25 | C21 | N18 | C19 | 17.0° | 0.0° |
| C21 | C25 | N24 | H14 | 180.0° | 179.8° |
| C21 | C25 | N24 | C26 | 179.1° | 179.8° |
| C25 | C21 | C22 | H13 | 179.2° | 179.8° |
| N18 | C19 | C14 | O20 | 177.3° | 179.9° |
| N18 | C19 | C14 | C13 | 176.3° | 179.9° |
| C19 | N18 | C17 | H11 | 117.2° | 119.2° |
| C19 | N18 | C17 | H12 | 121.7° | 119.2° |
| C25 | N24 | C26 | H15 | 157.5° | 114.7° |
| C25 | N24 | C26 | H16 | 38.5° | 5.3° |
| C26 | N24 | C25 | H14 | 0.8° | 0.0° |
| N24 | C26 | H15 | H16 | 118.4° | 120.0° |
| C12 | C13 | C14 | C19 | 179.1° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C19 | C14 | C13 | H10 | 0.9° | 0.0° |
| C13 | C14 | C19 | O20 | 1.0° | 0.0° |
| C14 | C13 | C12 | H9 | 178.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C12 | C13 | H10 | 1.1° | 0.1° |
