VZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | O4 | sing | 1.36Å | 1.39Å | |
| C20 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| O4 | C19 | sing | 1.36Å | 1.38Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.46Å | 1.46Å | |
| O3 | C7 | doub | 1.22Å | 1.24Å | |
| C4 | N | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.43Å | |
| C9 | C8 | doub | 1.39Å | 1.35Å | |
| C10 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.44Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C16 | sing | 1.47Å | 1.47Å | |
| N3 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C6 | N1 | sing | 1.46Å | 1.45Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O1 | sing | 1.35Å | 1.38Å | |
| C16 | O1 | sing | 1.35Å | 1.38Å | |
| C16 | O2 | doub | 1.22Å | 1.21Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 119.0° | 120.1° |
| O | C | C19 | 121.5° | 120.0° |
| C | O | H17 | 109.5° | 114.0° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | C20 | 119.0° | 119.9° |
| C21 | C22 | H19 | 119.8° | 119.9° |
| C22 | C21 | H20 | 120.5° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C22 | C23 | H3 | 120.0° | 119.9° |
| C23 | C22 | H19 | 119.7° | 120.0° |
| C21 | C20 | O4 | 117.4° | 120.0° |
| C21 | C20 | C25 | 120.8° | 119.9° |
| C20 | C21 | H20 | 120.5° | 120.1° |
| C23 | C24 | C25 | 120.4° | 120.1° |
| C24 | C23 | H3 | 120.0° | 120.0° |
| C23 | C24 | H4 | 119.8° | 120.0° |
| O4 | C20 | C25 | 121.8° | 120.1° |
| C20 | O4 | C19 | 118.3° | 118.0° |
| C20 | C25 | C24 | 119.3° | 119.9° |
| C20 | C25 | H18 | 120.4° | 120.0° |
| C1 | C | C19 | 119.5° | 119.9° |
| C | C1 | C2 | 120.7° | 120.0° |
| C | C1 | H15 | 119.7° | 120.0° |
| C | C19 | O4 | 118.0° | 120.1° |
| C | C19 | C18 | 120.3° | 119.8° |
| O4 | C19 | C18 | 121.7° | 120.1° |
| C25 | C24 | H4 | 119.8° | 120.0° |
| C24 | C25 | H18 | 120.4° | 120.1° |
| C1 | C2 | C17 | 119.0° | 120.2° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C2 | C1 | H15 | 119.6° | 120.1° |
| C19 | C18 | C17 | 119.3° | 120.0° |
| C19 | C18 | H16 | 120.4° | 119.9° |
| C17 | C2 | C3 | 120.6° | 119.9° |
| C2 | C17 | C18 | 121.3° | 120.1° |
| C2 | C17 | H2 | 119.4° | 120.0° |
| C2 | C3 | N | 110.7° | 109.5° |
| C2 | C3 | H13 | 109.2° | 109.4° |
| C2 | C3 | H14 | 109.2° | 109.5° |
| C18 | C17 | H2 | 119.3° | 119.9° |
| C17 | C18 | H16 | 120.4° | 120.0° |
| C3 | N | C4 | 129.0° | 125.9° |
| C3 | N | N3 | 120.0° | 125.8° |
| N | C3 | H13 | 109.1° | 109.5° |
| N | C3 | H14 | 109.2° | 109.5° |
| O3 | C7 | C8 | 120.6° | 120.0° |
| O3 | C7 | N1 | 123.1° | 120.0° |
| N | C4 | C5 | 105.0° | 106.1° |
| C4 | N | N3 | 110.8° | 108.3° |
| N | C4 | H12 | 127.5° | 126.9° |
| C4 | C5 | C6 | 130.2° | 126.8° |
| C4 | C5 | N2 | 108.0° | 106.5° |
| C5 | C4 | H12 | 127.5° | 126.9° |
| C12 | C11 | C10 | 120.0° | 119.7° |
| C11 | C12 | C13 | 120.5° | 120.6° |
| C11 | C12 | H1 | 119.8° | 119.7° |
| C12 | C11 | H7 | 120.0° | 120.2° |
| C11 | C10 | C9 | 123.7° | 120.4° |
| C11 | C10 | C15 | 118.3° | 119.7° |
| C10 | C11 | H7 | 120.0° | 120.1° |
| N | N3 | N2 | 106.9° | 110.2° |
| C12 | C13 | C14 | 120.6° | 120.6° |
| C13 | C12 | H1 | 119.7° | 119.7° |
| C12 | C13 | H6 | 119.7° | 119.7° |
| C10 | C9 | C8 | 121.6° | 117.9° |
| C9 | C10 | C15 | 117.9° | 119.9° |
| C10 | C9 | H8 | 119.2° | 121.0° |
| C9 | C8 | C7 | 117.8° | 121.4° |
| C9 | C8 | C16 | 119.9° | 117.3° |
| C8 | C9 | H8 | 119.2° | 121.1° |
| C10 | C15 | C14 | 122.0° | 119.5° |
| C10 | C15 | O1 | 120.7° | 120.2° |
| C8 | C7 | N1 | 116.2° | 120.0° |
| C7 | C8 | C16 | 122.2° | 121.4° |
| C7 | N1 | C6 | 120.1° | 120.0° |
| C7 | N1 | H9 | 119.9° | 120.0° |
| C6 | C5 | N2 | 121.8° | 126.7° |
| C5 | C6 | N1 | 111.1° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.4° |
| C5 | C6 | H11 | 109.1° | 109.4° |
| C5 | N2 | N3 | 109.2° | 108.9° |
| C8 | C16 | O1 | 117.2° | 118.0° |
| C8 | C16 | O2 | 126.8° | 121.0° |
| C6 | N1 | H9 | 120.0° | 120.0° |
| N1 | C6 | H10 | 109.1° | 109.5° |
| N1 | C6 | H11 | 109.0° | 109.5° |
| C13 | C14 | C15 | 118.6° | 119.9° |
| C13 | C14 | H5 | 120.7° | 120.0° |
| C14 | C13 | H6 | 119.7° | 119.7° |
| C14 | C15 | O1 | 117.2° | 120.3° |
| C15 | C14 | H5 | 120.7° | 120.1° |
| C15 | O1 | C16 | 122.6° | 116.3° |
| O1 | C16 | O2 | 116.0° | 121.0° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C19 | 179.3° | 179.4° |
| O | C | C19 | O4 | 2.7° | 0.3° |
| O | C | C1 | C2 | 178.0° | 180.0° |
| O | C | C19 | C18 | 177.8° | 179.7° |
| O | C | C1 | H15 | 2.0° | 0.0° |
| C21 | C22 | C23 | H19 | 180.0° | 179.9° |
| C22 | C21 | C20 | H20 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.7° | 0.3° |
| C22 | C21 | C20 | O4 | 176.9° | 179.9° |
| C22 | C21 | C20 | C25 | 1.4° | 0.3° |
| C21 | C22 | C23 | H3 | 179.3° | 180.0° |
| C23 | C22 | C21 | C20 | 2.1° | 0.1° |
| C22 | C23 | C24 | H3 | 180.0° | 179.6° |
| C22 | C23 | C24 | C25 | 1.4° | 0.3° |
| C22 | C23 | C24 | H4 | 178.6° | 180.0° |
| C23 | C22 | C21 | H20 | 177.9° | 180.0° |
| C21 | C20 | O4 | C25 | 178.3° | 179.7° |
| C21 | C20 | O4 | C19 | 175.2° | 112.6° |
| C21 | C20 | C25 | C24 | 0.7° | 0.3° |
| C21 | C20 | C25 | H18 | 179.3° | 179.7° |
| C20 | C21 | C22 | H19 | 177.9° | 180.0° |
| C23 | C24 | C25 | C20 | 2.1° | 0.1° |
| C23 | C24 | C25 | H4 | 180.0° | 179.8° |
| C23 | C24 | C25 | H18 | 177.9° | 180.0° |
| C24 | C23 | C22 | H19 | 179.3° | 179.7° |
| C20 | O4 | C19 | C | 86.0° | 174.3° |
| O4 | C20 | C25 | C24 | 178.9° | 180.0° |
| C20 | O4 | C19 | C18 | 94.5° | 6.2° |
| O4 | C20 | C25 | H18 | 1.1° | 0.1° |
| O4 | C20 | C21 | H20 | 3.1° | 0.0° |
| C25 | C20 | O4 | C19 | 3.1° | 67.7° |
| C20 | C25 | C24 | H18 | 180.0° | 179.9° |
| C20 | C25 | C24 | H4 | 177.9° | 179.7° |
| C25 | C20 | C21 | H20 | 178.6° | 179.7° |
| C1 | C | C19 | O4 | 178.1° | 179.7° |
| C | C1 | C2 | H15 | 180.0° | 180.0° |
| C1 | C | C19 | C18 | 1.5° | 0.8° |
| C | C1 | C2 | C17 | 0.3° | 0.0° |
| C | C1 | C2 | C3 | 179.4° | 179.7° |
| C1 | C | O | H17 | 180.0° | 90.0° |
| C | C19 | O4 | C18 | 179.5° | 179.4° |
| C19 | C | C1 | C2 | 1.3° | 0.5° |
| C | C19 | C18 | C17 | 0.7° | 0.6° |
| C19 | C | C1 | H15 | 178.7° | 179.4° |
| C | C19 | C18 | H16 | 179.3° | 179.4° |
| C19 | C | O | H17 | 0.8° | 90.6° |
| O4 | C19 | C18 | C17 | 178.8° | 180.0° |
| O4 | C19 | C18 | H16 | 1.2° | 0.0° |
| C25 | C24 | C23 | H3 | 178.6° | 179.9° |
| C1 | C2 | C17 | C3 | 179.0° | 179.6° |
| C1 | C2 | C17 | C18 | 0.4° | 0.3° |
| C1 | C2 | C3 | N | 111.1° | 89.7° |
| C1 | C2 | C17 | H2 | 179.6° | 179.7° |
| C1 | C2 | C3 | H13 | 9.0° | 30.3° |
| C1 | C2 | C3 | H14 | 128.7° | 150.3° |
| C19 | C18 | C17 | C2 | 0.2° | 0.0° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | H2 | 179.8° | 180.0° |
| C2 | C17 | C18 | H2 | 180.0° | 180.0° |
| C17 | C2 | C3 | N | 69.8° | 90.0° |
| C17 | C2 | C3 | H13 | 170.0° | 150.0° |
| C17 | C2 | C3 | H14 | 50.3° | 30.1° |
| C17 | C2 | C1 | H15 | 179.6° | 180.0° |
| C2 | C17 | C18 | H16 | 179.7° | 180.0° |
| C3 | C2 | C17 | C18 | 178.6° | 180.0° |
| C2 | C3 | N | H13 | 120.2° | 120.0° |
| C2 | C3 | N | H14 | 120.2° | 120.0° |
| C2 | C3 | N | C4 | 83.4° | 124.9° |
| C2 | C3 | N | N3 | 91.5° | 54.8° |
| C3 | C2 | C17 | H2 | 1.4° | 0.0° |
| C2 | C3 | H13 | H14 | 119.5° | 120.0° |
| C3 | C2 | C1 | H15 | 0.6° | 0.3° |
| C3 | N | C4 | N3 | 175.3° | 179.8° |
| C3 | N | C4 | C5 | 174.1° | 180.0° |
| C3 | N | N3 | N2 | 174.8° | 179.8° |
| C3 | N | C4 | H12 | 5.9° | 0.0° |
| N | C3 | H13 | H14 | 119.4° | 120.0° |
| O3 | C7 | C8 | C9 | 7.8° | 0.0° |
| O3 | C7 | C8 | N1 | 175.8° | 180.0° |
| O3 | C7 | C8 | C16 | 168.8° | 180.0° |
| O3 | C7 | N1 | C6 | 10.6° | 0.0° |
| O3 | C7 | N1 | H9 | 169.4° | 180.0° |
| N | C4 | C5 | H12 | 180.0° | 180.0° |
| N | C4 | C5 | C6 | 178.3° | 180.0° |
| N | C4 | C5 | N2 | 0.9° | 0.2° |
| C4 | N | N3 | N2 | 1.0° | 0.0° |
| C4 | N | C3 | H13 | 36.8° | 4.9° |
| C4 | N | C3 | H14 | 156.4° | 115.0° |
| C5 | C4 | N | N3 | 1.2° | 0.2° |
| C4 | C5 | C6 | N2 | 179.1° | 179.7° |
| C4 | C5 | N2 | N3 | 0.4° | 0.2° |
| C4 | C5 | C6 | N1 | 83.6° | 95.2° |
| C4 | C5 | C6 | H10 | 156.1° | 144.7° |
| C4 | C5 | C6 | H11 | 36.6° | 24.7° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 177.4° | 177.2° |
| C12 | C11 | C10 | C15 | 0.9° | 1.8° |
| C11 | C12 | C13 | C14 | 2.3° | 0.6° |
| C11 | C12 | C13 | H6 | 177.7° | 179.4° |
| C10 | C11 | C12 | C13 | 1.4° | 0.4° |
| C11 | C10 | C9 | C15 | 176.5° | 179.0° |
| C11 | C10 | C9 | C8 | 173.3° | 170.0° |
| C11 | C10 | C15 | C14 | 2.4° | 2.2° |
| C11 | C10 | C15 | O1 | 174.2° | 176.8° |
| C10 | C11 | C12 | H1 | 178.5° | 179.6° |
| C11 | C10 | C9 | H8 | 6.7° | 10.0° |
| N | N3 | N2 | C5 | 0.4° | 0.1° |
| N3 | N | C4 | H12 | 178.8° | 179.8° |
| N3 | N | C3 | H13 | 148.3° | 174.8° |
| N3 | N | C3 | H14 | 28.7° | 65.2° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.2° |
| C12 | C13 | C14 | H5 | 179.2° | 179.8° |
| C13 | C12 | C11 | H7 | 178.6° | 179.6° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.0° | 178.6° |
| C10 | C9 | C8 | C16 | 1.3° | 1.5° |
| C9 | C10 | C15 | C14 | 179.1° | 176.8° |
| C9 | C10 | C15 | O1 | 2.5° | 4.2° |
| C9 | C10 | C11 | H7 | 2.6° | 2.8° |
| C8 | C9 | C10 | C15 | 3.2° | 9.0° |
| C9 | C8 | C7 | C16 | 176.6° | 180.0° |
| C9 | C8 | C7 | N1 | 168.0° | 180.0° |
| C9 | C8 | C16 | O1 | 1.3° | 25.9° |
| C9 | C8 | C16 | O2 | 177.3° | 154.1° |
| C10 | C15 | C14 | C13 | 1.5° | 1.2° |
| C10 | C15 | C14 | O1 | 176.7° | 179.0° |
| C10 | C15 | O1 | C16 | 0.1° | 28.6° |
| C10 | C15 | C14 | H5 | 178.4° | 178.9° |
| C15 | C10 | C11 | H7 | 179.1° | 178.2° |
| C15 | C10 | C9 | H8 | 176.7° | 171.0° |
| C8 | C7 | N1 | C6 | 165.1° | 180.0° |
| C7 | C8 | C16 | O1 | 175.2° | 154.1° |
| C7 | C8 | C16 | O2 | 6.2° | 25.8° |
| C7 | C8 | C9 | H8 | 2.0° | 1.4° |
| C8 | C7 | N1 | H9 | 14.9° | 0.0° |
| C7 | N1 | C6 | C5 | 66.9° | 180.0° |
| N1 | C7 | C8 | C16 | 15.4° | 0.0° |
| C7 | N1 | C6 | H9 | 180.0° | 180.0° |
| C7 | N1 | C6 | H10 | 172.9° | 60.0° |
| C7 | N1 | C6 | H11 | 53.4° | 60.1° |
| C6 | C5 | N2 | N3 | 178.9° | 180.0° |
| C5 | C6 | N1 | H10 | 120.2° | 120.0° |
| C5 | C6 | N1 | H11 | 120.3° | 119.9° |
| C5 | C6 | N1 | H9 | 113.1° | 0.0° |
| C5 | C6 | H10 | H11 | 119.3° | 119.9° |
| C6 | C5 | C4 | H12 | 1.7° | 0.0° |
| N2 | C5 | C6 | N1 | 97.3° | 85.1° |
| N2 | C5 | C6 | H10 | 23.0° | 35.0° |
| N2 | C5 | C6 | H11 | 142.5° | 155.0° |
| N2 | C5 | C4 | H12 | 179.1° | 179.8° |
| C8 | C16 | O1 | C15 | 2.1° | 39.3° |
| C8 | C16 | O1 | O2 | 178.8° | 180.0° |
| C16 | C8 | C9 | H8 | 178.6° | 178.5° |
| N1 | C6 | H10 | H11 | 119.2° | 120.1° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | O1 | 175.1° | 177.8° |
| C14 | C13 | C12 | H1 | 177.7° | 179.4° |
| C14 | C15 | O1 | C16 | 176.6° | 152.4° |
| C15 | C14 | C13 | H6 | 179.2° | 179.8° |
| C15 | O1 | C16 | O2 | 176.7° | 140.7° |
| O1 | C15 | C14 | H5 | 4.9° | 2.2° |
| H1 | C12 | C13 | H6 | 2.4° | 0.6° |
| H1 | C12 | C11 | H7 | 1.5° | 0.4° |
| H2 | C17 | C18 | H16 | 0.3° | 0.0° |
| H3 | C23 | C24 | H4 | 1.4° | 0.3° |
| H3 | C23 | C22 | H19 | 0.7° | 0.1° |
| H4 | C24 | C25 | H18 | 2.1° | 0.2° |
| H5 | C14 | C13 | H6 | 0.8° | 0.2° |
| H9 | N1 | C6 | H10 | 7.1° | 120.0° |
| H9 | N1 | C6 | H11 | 126.7° | 119.9° |
| H19 | C22 | C21 | H20 | 2.1° | 0.1° |
