VMG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.48Å | |
| C19 | C26 | sing | 1.53Å | 1.53Å | |
| C19 | S18 | sing | 1.81Å | 1.77Å | |
| C10 | N9 | sing | 1.47Å | 1.48Å | |
| S18 | C3 | sing | 1.76Å | 1.70Å | |
| N4 | C5 | sing | 1.34Å | 1.39Å | |
| N4 | C3 | doub | 1.31Å | 1.39Å | |
| N9 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.41Å | |
| N8 | C7 | doub | 1.30Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.48Å | |
| N2 | C1 | sing | 1.35Å | 1.42Å | |
| N2 | C12 | sing | 1.40Å | 1.41Å | |
| C1 | O11 | doub | 1.22Å | 1.25Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C27 | sing | 1.51Å | 1.48Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | O28 | sing | 1.43Å | 1.33Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| O28 | H20 | sing | 0.97Å | 0.95Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | H8 | 120.2° | 120.0° |
| C23 | C22 | H9 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C21 | C22 | H9 | 119.9° | 120.0° |
| C22 | C21 | H10 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C23 | C24 | H7 | 119.8° | 120.0° |
| C24 | C23 | H8 | 120.2° | 120.0° |
| C21 | C20 | C25 | 119.3° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C20 | C21 | H10 | 120.0° | 120.0° |
| C24 | C25 | C20 | 120.5° | 120.0° |
| C24 | C25 | H6 | 119.8° | 120.0° |
| C25 | C24 | H7 | 119.8° | 120.0° |
| C25 | C20 | C19 | 120.2° | 120.0° |
| C20 | C25 | H6 | 119.8° | 120.0° |
| C20 | C19 | C26 | 109.8° | 109.4° |
| C20 | C19 | S18 | 111.4° | 109.5° |
| C20 | C19 | H5 | 110.0° | 109.5° |
| C26 | C19 | S18 | 109.5° | 109.5° |
| C26 | C19 | H5 | 109.4° | 109.5° |
| C19 | C26 | H11 | 109.5° | 109.5° |
| C19 | C26 | H12 | 109.5° | 109.4° |
| C19 | C26 | H13 | 109.5° | 109.4° |
| C19 | S18 | C3 | 108.9° | 100.0° |
| S18 | C19 | H5 | 106.7° | 109.5° |
| C10 | N9 | C5 | 131.9° | 125.9° |
| C10 | N9 | N8 | 115.0° | 125.8° |
| N9 | C10 | H2 | 109.5° | 109.4° |
| N9 | C10 | H3 | 109.5° | 109.5° |
| N9 | C10 | H4 | 109.5° | 109.4° |
| S18 | C3 | N4 | 119.1° | 119.0° |
| S18 | C3 | N2 | 120.6° | 119.0° |
| C5 | N4 | C3 | 121.4° | 121.2° |
| N4 | C5 | N9 | 134.0° | 133.9° |
| N4 | C5 | C6 | 121.6° | 119.5° |
| N4 | C3 | N2 | 120.3° | 122.0° |
| C5 | N9 | N8 | 113.1° | 108.3° |
| N9 | C5 | C6 | 104.4° | 106.6° |
| N9 | N8 | C7 | 105.2° | 109.6° |
| C5 | C6 | C7 | 109.7° | 107.1° |
| C5 | C6 | C1 | 118.1° | 118.7° |
| C3 | N2 | C1 | 119.0° | 120.3° |
| C3 | N2 | C12 | 123.9° | 119.9° |
| N8 | C7 | C6 | 107.6° | 108.4° |
| N8 | C7 | H1 | 126.2° | 125.8° |
| C7 | C6 | C1 | 132.1° | 134.1° |
| C6 | C7 | H1 | 126.2° | 125.8° |
| C6 | C1 | N2 | 119.5° | 118.3° |
| C6 | C1 | O11 | 119.4° | 120.9° |
| C1 | N2 | C12 | 117.0° | 119.9° |
| N2 | C1 | O11 | 121.2° | 120.8° |
| N2 | C12 | C13 | 115.4° | 120.0° |
| N2 | C12 | C17 | 125.3° | 120.0° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C13 | C12 | C17 | 119.4° | 119.9° |
| C12 | C13 | H17 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | H16 | 119.7° | 119.9° |
| C14 | C13 | H17 | 119.5° | 120.1° |
| C12 | C17 | C16 | 119.5° | 119.9° |
| C12 | C17 | H14 | 120.3° | 120.1° |
| C14 | C15 | C16 | 118.4° | 120.1° |
| C14 | C15 | C27 | 120.9° | 119.9° |
| C15 | C14 | H16 | 119.7° | 120.0° |
| C17 | C16 | C15 | 121.2° | 120.1° |
| C16 | C17 | H14 | 120.2° | 120.1° |
| C17 | C16 | H15 | 119.4° | 120.0° |
| C16 | C15 | C27 | 120.1° | 119.9° |
| C15 | C16 | H15 | 119.4° | 120.0° |
| C15 | C27 | C28 | 122.6° | 109.5° |
| C15 | C27 | H18 | 106.1° | 109.5° |
| C15 | C27 | H21 | 106.1° | 109.4° |
| C27 | C28 | O28 | 117.9° | 109.5° |
| C28 | C27 | H18 | 106.1° | 109.5° |
| C27 | C28 | H19 | 107.3° | 109.5° |
| C28 | C27 | H21 | 106.1° | 109.5° |
| C27 | C28 | H22 | 107.3° | 109.5° |
| O28 | C28 | H19 | 107.3° | 109.4° |
| C28 | O28 | H20 | 109.5° | 114.0° |
| O28 | C28 | H22 | 107.3° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H4 | 109.5° | 109.4° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H18 | C27 | H21 | 109.5° | 109.5° |
| H19 | C28 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H9 | 180.0° | 179.7° |
| C22 | C23 | C24 | H8 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.6° | 0.6° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H7 | 179.7° | 180.0° |
| C23 | C22 | C21 | H10 | 179.4° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.3° |
| C22 | C21 | C20 | H10 | 180.0° | 179.3° |
| C22 | C21 | C20 | C25 | 1.0° | 0.6° |
| C22 | C21 | C20 | C19 | 179.5° | 179.7° |
| C21 | C22 | C23 | H8 | 179.8° | 179.7° |
| C23 | C24 | C25 | H7 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.7° | 0.0° |
| C23 | C24 | C25 | H6 | 179.3° | 180.0° |
| C24 | C23 | C22 | H9 | 179.7° | 180.0° |
| C21 | C20 | C25 | C24 | 1.0° | 0.3° |
| C21 | C20 | C25 | C19 | 178.5° | 179.7° |
| C21 | C20 | C19 | C26 | 111.6° | 60.3° |
| C21 | C20 | C19 | S18 | 127.0° | 59.7° |
| C21 | C20 | C19 | H5 | 8.9° | 179.8° |
| C21 | C20 | C25 | H6 | 179.0° | 179.7° |
| C20 | C21 | C22 | H9 | 179.4° | 179.6° |
| C24 | C25 | C20 | H6 | 180.0° | 180.0° |
| C24 | C25 | C20 | C19 | 179.5° | 180.0° |
| C25 | C24 | C23 | H8 | 179.7° | 179.9° |
| C25 | C20 | C19 | C26 | 67.0° | 120.0° |
| C25 | C20 | C19 | S18 | 54.5° | 120.0° |
| C25 | C20 | C19 | H5 | 172.6° | 0.0° |
| C20 | C25 | C24 | H7 | 179.3° | 180.0° |
| C25 | C20 | C21 | H10 | 179.0° | 180.0° |
| C20 | C19 | C26 | S18 | 122.6° | 120.0° |
| C20 | C19 | C26 | H5 | 120.9° | 120.0° |
| C20 | C19 | S18 | H5 | 120.1° | 120.0° |
| C20 | C19 | S18 | C3 | 150.8° | 175.0° |
| C19 | C20 | C25 | H6 | 0.4° | 0.0° |
| C19 | C20 | C21 | H10 | 0.5° | 0.3° |
| C20 | C19 | C26 | H11 | 180.0° | 60.0° |
| C20 | C19 | C26 | H12 | 60.0° | 180.0° |
| C20 | C19 | C26 | H13 | 60.0° | 60.0° |
| C26 | C19 | S18 | H5 | 118.3° | 120.0° |
| C26 | C19 | S18 | C3 | 87.5° | 65.0° |
| C19 | C26 | H11 | H12 | 120.0° | 120.0° |
| C19 | C26 | H11 | H13 | 120.0° | 120.0° |
| C19 | C26 | H12 | H13 | 120.0° | 119.9° |
| C19 | S18 | C3 | N4 | 7.0° | 0.0° |
| C19 | S18 | C3 | N2 | 172.7° | 179.7° |
| S18 | C19 | C26 | H11 | 57.4° | 60.0° |
| S18 | C19 | C26 | H12 | 177.4° | 60.0° |
| S18 | C19 | C26 | H13 | 62.6° | 180.0° |
| C10 | N9 | C5 | N4 | 0.5° | 0.1° |
| C10 | N9 | C5 | N8 | 179.3° | 180.0° |
| C10 | N9 | C5 | C6 | 179.8° | 180.0° |
| C10 | N9 | N8 | C7 | 180.0° | 180.0° |
| N9 | C10 | H2 | H3 | 120.0° | 120.0° |
| N9 | C10 | H2 | H4 | 120.0° | 119.9° |
| N9 | C10 | H3 | H4 | 120.0° | 120.0° |
| S18 | C3 | N4 | C5 | 179.8° | 179.9° |
| S18 | C3 | N4 | N2 | 179.6° | 179.7° |
| S18 | C3 | N2 | C1 | 179.4° | 179.8° |
| S18 | C3 | N2 | C12 | 2.6° | 0.2° |
| C3 | S18 | C19 | H5 | 30.7° | 55.0° |
| N4 | C5 | N9 | C6 | 179.8° | 179.9° |
| N4 | C5 | N9 | N8 | 179.8° | 179.9° |
| C5 | N4 | C3 | N2 | 0.6° | 0.2° |
| N4 | C5 | C6 | C7 | 180.0° | 179.9° |
| N4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C3 | N4 | C5 | N9 | 179.9° | 180.0° |
| C3 | N4 | C5 | C6 | 0.1° | 0.1° |
| N4 | C3 | N2 | C1 | 1.0° | 0.5° |
| N4 | C3 | N2 | C12 | 177.8° | 180.0° |
| C5 | N9 | N8 | C7 | 0.5° | 0.0° |
| N9 | C5 | C6 | C7 | 0.2° | 0.0° |
| N9 | C5 | C6 | C1 | 179.8° | 180.0° |
| C5 | N9 | C10 | H2 | 179.3° | 89.9° |
| C5 | N9 | C10 | H3 | 59.3° | 150.0° |
| C5 | N9 | C10 | H4 | 60.7° | 30.0° |
| N8 | N9 | C5 | C6 | 0.4° | 0.0° |
| N9 | N8 | C7 | C6 | 0.3° | 0.0° |
| N9 | N8 | C7 | H1 | 179.7° | 180.0° |
| N8 | N9 | C10 | H2 | 0.0° | 90.0° |
| N8 | N9 | C10 | H3 | 120.0° | 30.0° |
| N8 | N9 | C10 | H4 | 120.0° | 150.1° |
| C5 | C6 | C7 | N8 | 0.1° | 0.0° |
| C5 | C6 | C7 | C1 | 180.0° | 180.0° |
| C5 | C6 | C1 | N2 | 0.4° | 0.2° |
| C5 | C6 | C1 | O11 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 179.9° | 180.0° |
| C3 | N2 | C1 | C6 | 0.8° | 0.5° |
| C3 | N2 | C1 | C12 | 177.1° | 179.5° |
| C3 | N2 | C1 | O11 | 179.6° | 179.8° |
| C3 | N2 | C12 | C13 | 111.6° | 89.9° |
| C3 | N2 | C12 | C17 | 69.3° | 90.3° |
| N8 | C7 | C6 | H1 | 180.0° | 180.0° |
| N8 | C7 | C6 | C1 | 179.9° | 180.0° |
| C7 | C6 | C1 | N2 | 179.6° | 179.8° |
| C7 | C6 | C1 | O11 | 0.0° | 0.1° |
| C6 | C1 | N2 | O11 | 179.6° | 179.7° |
| C6 | C1 | N2 | C12 | 177.9° | 180.0° |
| C1 | C6 | C7 | H1 | 0.1° | 0.0° |
| C1 | N2 | C12 | C13 | 65.3° | 89.6° |
| C1 | N2 | C12 | C17 | 113.8° | 90.1° |
| C12 | N2 | C1 | O11 | 2.5° | 0.2° |
| N2 | C12 | C13 | C17 | 179.2° | 179.7° |
| N2 | C12 | C13 | C14 | 179.0° | 179.7° |
| N2 | C12 | C17 | C16 | 179.1° | 180.0° |
| N2 | C12 | C17 | H14 | 0.9° | 0.0° |
| N2 | C12 | C13 | H17 | 1.0° | 0.0° |
| C12 | C13 | C14 | H17 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 1.3° | 0.5° |
| C13 | C12 | C17 | C16 | 0.0° | 0.2° |
| C13 | C12 | C17 | H14 | 180.0° | 179.8° |
| C12 | C13 | C14 | H16 | 178.7° | 179.7° |
| C14 | C13 | C12 | C17 | 0.2° | 0.5° |
| C13 | C14 | C15 | H16 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 2.2° | 0.2° |
| C13 | C14 | C15 | C27 | 173.0° | 179.7° |
| C12 | C17 | C16 | H14 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 1.0° | 0.1° |
| C12 | C17 | C16 | H15 | 179.0° | 180.0° |
| C17 | C12 | C13 | H17 | 179.8° | 179.7° |
| C14 | C15 | C16 | C17 | 2.1° | 0.1° |
| C14 | C15 | C16 | C27 | 170.8° | 180.0° |
| C14 | C15 | C27 | C28 | 38.5° | 90.0° |
| C14 | C15 | C16 | H15 | 177.9° | 180.0° |
| C15 | C14 | C13 | H17 | 178.7° | 179.7° |
| C14 | C15 | C27 | H18 | 160.3° | 30.0° |
| C14 | C15 | C27 | H21 | 83.3° | 150.0° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C27 | 172.9° | 180.0° |
| C16 | C15 | C27 | C28 | 132.1° | 90.0° |
| C15 | C16 | C17 | H14 | 179.0° | 179.9° |
| C16 | C15 | C14 | H16 | 177.7° | 180.0° |
| C16 | C15 | C27 | H18 | 10.3° | 150.0° |
| C16 | C15 | C27 | H21 | 106.1° | 30.0° |
| C15 | C27 | C28 | H18 | 121.8° | 120.0° |
| C15 | C27 | C28 | H21 | 121.8° | 120.0° |
| C15 | C27 | C28 | O28 | 3.6° | 180.0° |
| C27 | C15 | C16 | H15 | 7.1° | 0.0° |
| C27 | C15 | C14 | H16 | 7.0° | 0.0° |
| C15 | C27 | H18 | H21 | 114.1° | 120.0° |
| C15 | C27 | C28 | H19 | 124.8° | 60.0° |
| C15 | C27 | C28 | H22 | 117.6° | 60.0° |
| C27 | C28 | O28 | H19 | 121.2° | 120.0° |
| C27 | C28 | O28 | H22 | 121.2° | 120.0° |
| C28 | C27 | H18 | H21 | 114.1° | 120.0° |
| C27 | C28 | H19 | H22 | 116.2° | 120.0° |
| C27 | C28 | O28 | H20 | 180.0° | 180.0° |
| O28 | C28 | C27 | H18 | 118.2° | 60.0° |
| O28 | C28 | H19 | H22 | 116.2° | 120.0° |
| O28 | C28 | C27 | H21 | 125.5° | 60.0° |
| H2 | C10 | H3 | H4 | 120.0° | 120.0° |
| H5 | C19 | C26 | H11 | 59.1° | 180.0° |
| H5 | C19 | C26 | H12 | 60.9° | 60.0° |
| H5 | C19 | C26 | H13 | 179.2° | 59.9° |
| H6 | C25 | C24 | H7 | 0.7° | 0.0° |
| H7 | C24 | C23 | H8 | 0.3° | 0.1° |
| H8 | C23 | C22 | H9 | 0.3° | 0.0° |
| H9 | C22 | C21 | H10 | 0.6° | 0.3° |
| H11 | C26 | H12 | H13 | 120.0° | 120.0° |
| H14 | C17 | C16 | H15 | 1.0° | 0.0° |
| H16 | C14 | C13 | H17 | 1.3° | 0.0° |
| H18 | C27 | C28 | H19 | 3.0° | 180.0° |
| H18 | C27 | C28 | H22 | 120.6° | 60.0° |
| H19 | C28 | O28 | H20 | 58.8° | 60.1° |
| H19 | C28 | C27 | H21 | 113.3° | 59.9° |
| H20 | O28 | C28 | H22 | 58.8° | 60.0° |
| H21 | C27 | C28 | H22 | 4.2° | 180.0° |
