VMJ
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 | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | C26 | sing | 1.53Å | 1.54Å | |
| C19 | S18 | sing | 1.81Å | 1.77Å | |
| C10 | N9 | sing | 1.46Å | 1.48Å | |
| S18 | C3 | sing | 1.76Å | 1.70Å | |
| N4 | C3 | doub | 1.31Å | 1.39Å | |
| N4 | C5 | sing | 1.34Å | 1.38Å | |
| N9 | C5 | sing | 1.36Å | 1.33Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.42Å | |
| C5 | C6 | doub | 1.41Å | 1.47Å | Aromatic |
| N8 | C7 | doub | 1.30Å | 1.35Å | Aromatic |
| N2 | C12 | sing | 1.40Å | 1.40Å | |
| N2 | C1 | sing | 1.35Å | 1.42Å | |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.49Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | 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 |
| C1 | O11 | doub | 1.22Å | 1.25Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | O27 | sing | 1.43Å | 1.43Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C27 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| O27 | H5 | sing | 0.97Å | 0.95Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C22 | C23 | C24 | 119.4° | 119.9° |
| C23 | C22 | H17 | 119.9° | 120.0° |
| C22 | C23 | H18 | 120.3° | 120.1° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C22 | C21 | H16 | 119.9° | 120.0° |
| C21 | C22 | H17 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C24 | C23 | H18 | 120.3° | 120.0° |
| C23 | C24 | H19 | 119.8° | 120.0° |
| C21 | C20 | C25 | 119.1° | 120.0° |
| C21 | C20 | C19 | 121.0° | 120.0° |
| C20 | C21 | H16 | 119.9° | 120.0° |
| C24 | C25 | C20 | 120.7° | 120.0° |
| C25 | C24 | H19 | 119.8° | 120.0° |
| C24 | C25 | H20 | 119.6° | 120.0° |
| C25 | C20 | C19 | 120.0° | 120.0° |
| C20 | C25 | H20 | 119.6° | 120.0° |
| C20 | C19 | C26 | 111.6° | 109.4° |
| C20 | C19 | S18 | 109.2° | 109.5° |
| C20 | C19 | H12 | 110.0° | 109.5° |
| C26 | C19 | S18 | 109.9° | 109.5° |
| C26 | C19 | H12 | 109.3° | 109.5° |
| C19 | C26 | H13 | 109.5° | 109.5° |
| C19 | C26 | H14 | 109.5° | 109.5° |
| C19 | C26 | H15 | 109.4° | 109.4° |
| C19 | S18 | C3 | 110.3° | 100.0° |
| S18 | C19 | H12 | 106.7° | 109.5° |
| C10 | N9 | C5 | 131.3° | 125.9° |
| C10 | N9 | N8 | 115.8° | 125.9° |
| N9 | C10 | H8 | 109.5° | 109.5° |
| N9 | C10 | H9 | 109.5° | 109.5° |
| N9 | C10 | H10 | 109.5° | 109.5° |
| S18 | C3 | N4 | 118.3° | 119.0° |
| S18 | C3 | N2 | 120.3° | 119.0° |
| C3 | N4 | C5 | 120.6° | 121.2° |
| N4 | C3 | N2 | 121.5° | 122.1° |
| N4 | C5 | N9 | 134.8° | 133.9° |
| N4 | C5 | C6 | 121.2° | 119.5° |
| C5 | N9 | N8 | 112.9° | 108.3° |
| N9 | C5 | C6 | 104.1° | 106.6° |
| N9 | N8 | C7 | 107.1° | 109.6° |
| C3 | N2 | C12 | 119.5° | 119.9° |
| C3 | N2 | C1 | 120.9° | 120.3° |
| C5 | C6 | C7 | 107.8° | 107.1° |
| C5 | C6 | C1 | 117.5° | 118.7° |
| N8 | C7 | C6 | 108.1° | 108.4° |
| N8 | C7 | H11 | 126.0° | 125.8° |
| C12 | N2 | C1 | 119.3° | 119.9° |
| N2 | C12 | C13 | 112.7° | 120.1° |
| N2 | C12 | C17 | 127.6° | 120.1° |
| N2 | C1 | C6 | 118.3° | 118.3° |
| N2 | C1 | O11 | 120.1° | 120.9° |
| C7 | C6 | C1 | 134.7° | 134.2° |
| C6 | C7 | H11 | 126.0° | 125.8° |
| C6 | C1 | O11 | 121.6° | 120.9° |
| C12 | C13 | C14 | 121.3° | 119.9° |
| C13 | C12 | C17 | 119.7° | 119.8° |
| C12 | C13 | H1 | 119.3° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C14 | C13 | H1 | 119.3° | 120.0° |
| C13 | C14 | H2 | 120.0° | 120.0° |
| C12 | C17 | C16 | 119.3° | 120.0° |
| C12 | C17 | H7 | 120.4° | 120.0° |
| C14 | C15 | C16 | 119.2° | 120.2° |
| C14 | C15 | C27 | 116.1° | 119.9° |
| C15 | C14 | H2 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.5° | 120.0° |
| C17 | C16 | H6 | 119.8° | 120.0° |
| C16 | C17 | H7 | 120.4° | 120.0° |
| C16 | C15 | C27 | 124.8° | 119.9° |
| C15 | C16 | H6 | 119.8° | 120.0° |
| C15 | C27 | O27 | 112.3° | 109.5° |
| C15 | C27 | H3 | 108.8° | 109.5° |
| C15 | C27 | H4 | 108.8° | 109.5° |
| O27 | C27 | H3 | 108.8° | 109.4° |
| O27 | C27 | H4 | 108.7° | 109.5° |
| C27 | O27 | H5 | 109.5° | 114.0° |
| H3 | C27 | H4 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H8 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.4° |
| H13 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H17 | 180.0° | 180.0° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C23 | C22 | C21 | H16 | 179.9° | 180.0° |
| C22 | C23 | C24 | H19 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C20 | H16 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.1° | 0.0° |
| C22 | C21 | C20 | C19 | 180.0° | 179.8° |
| C21 | C22 | C23 | H18 | 179.8° | 180.0° |
| C23 | C24 | C25 | H19 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.4° | 0.1° |
| C24 | C23 | C22 | H17 | 179.8° | 180.0° |
| C23 | C24 | C25 | H20 | 179.6° | 179.8° |
| C21 | C20 | C25 | C24 | 0.3° | 0.1° |
| C21 | C20 | C25 | C19 | 179.8° | 179.8° |
| C21 | C20 | C19 | C26 | 119.7° | 59.8° |
| C21 | C20 | C19 | S18 | 118.6° | 60.2° |
| C21 | C20 | C19 | H12 | 1.8° | 179.7° |
| C20 | C21 | C22 | H17 | 179.9° | 180.0° |
| C21 | C20 | C25 | H20 | 179.7° | 179.7° |
| C24 | C25 | C20 | H20 | 180.0° | 179.6° |
| C24 | C25 | C20 | C19 | 179.9° | 179.7° |
| C25 | C24 | C23 | H18 | 179.7° | 179.9° |
| C25 | C20 | C19 | C26 | 60.1° | 120.0° |
| C25 | C20 | C19 | S18 | 61.6° | 120.0° |
| C25 | C20 | C19 | H12 | 178.4° | 0.1° |
| C25 | C20 | C21 | H16 | 179.8° | 179.9° |
| C20 | C25 | C24 | H19 | 179.6° | 179.9° |
| C20 | C19 | C26 | S18 | 121.3° | 120.0° |
| C20 | C19 | C26 | H12 | 121.9° | 120.0° |
| C20 | C19 | S18 | H12 | 118.9° | 120.0° |
| C20 | C19 | S18 | C3 | 151.7° | 175.0° |
| C20 | C19 | C26 | H13 | 180.0° | 60.0° |
| C20 | C19 | C26 | H14 | 60.0° | 60.0° |
| C20 | C19 | C26 | H15 | 60.0° | 180.0° |
| C19 | C20 | C21 | H16 | 0.0° | 0.2° |
| C19 | C20 | C25 | H20 | 0.1° | 0.1° |
| C26 | C19 | S18 | H12 | 118.4° | 120.0° |
| C26 | C19 | S18 | C3 | 85.5° | 65.0° |
| C19 | C26 | H13 | H14 | 120.0° | 120.0° |
| C19 | C26 | H13 | H15 | 120.0° | 120.0° |
| C19 | C26 | H14 | H15 | 119.9° | 119.9° |
| C19 | S18 | C3 | N4 | 12.1° | 0.0° |
| C19 | S18 | C3 | N2 | 166.7° | 180.0° |
| S18 | C19 | C26 | H13 | 58.7° | 180.0° |
| S18 | C19 | C26 | H14 | 178.7° | 60.0° |
| S18 | C19 | C26 | H15 | 61.3° | 60.0° |
| C10 | N9 | C5 | N4 | 0.3° | 0.0° |
| C10 | N9 | C5 | N8 | 179.7° | 180.0° |
| C10 | N9 | C5 | C6 | 180.0° | 179.7° |
| C10 | N9 | N8 | C7 | 179.7° | 180.0° |
| N9 | C10 | H8 | H9 | 120.0° | 120.1° |
| N9 | C10 | H8 | H10 | 120.0° | 120.0° |
| N9 | C10 | H9 | H10 | 120.0° | 120.1° |
| S18 | C3 | N4 | N2 | 178.8° | 180.0° |
| S18 | C3 | N4 | C5 | 179.9° | 180.0° |
| S18 | C3 | N2 | C12 | 4.6° | 0.1° |
| S18 | C3 | N2 | C1 | 178.4° | 180.0° |
| C3 | S18 | C19 | H12 | 32.9° | 55.0° |
| C3 | N4 | C5 | N9 | 179.9° | 180.0° |
| C3 | N4 | C5 | C6 | 0.2° | 0.3° |
| N4 | C3 | N2 | C12 | 176.7° | 179.9° |
| N4 | C3 | N2 | C1 | 2.8° | 0.0° |
| N4 | C5 | N9 | C6 | 179.7° | 179.8° |
| N4 | C5 | N9 | N8 | 179.4° | 180.0° |
| C5 | N4 | C3 | N2 | 1.3° | 0.0° |
| N4 | C5 | C6 | C7 | 179.8° | 179.7° |
| N4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C5 | N9 | N8 | C7 | 0.6° | 0.0° |
| N9 | C5 | C6 | C7 | 0.1° | 0.5° |
| N9 | C5 | C6 | C1 | 180.0° | 179.7° |
| C5 | N9 | C10 | H8 | 179.7° | 90.0° |
| C5 | N9 | C10 | H9 | 59.6° | 150.0° |
| C5 | N9 | C10 | H10 | 60.3° | 29.9° |
| N8 | N9 | C5 | C6 | 0.3° | 0.3° |
| N9 | N8 | C7 | C6 | 0.6° | 0.3° |
| N8 | N9 | C10 | H8 | 0.0° | 90.0° |
| N8 | N9 | C10 | H9 | 120.0° | 30.0° |
| N8 | N9 | C10 | H10 | 120.0° | 150.1° |
| N9 | N8 | C7 | H11 | 179.4° | 180.0° |
| C3 | N2 | C12 | C1 | 174.0° | 180.0° |
| C3 | N2 | C1 | C6 | 2.7° | 0.3° |
| C3 | N2 | C12 | C13 | 95.7° | 89.9° |
| C3 | N2 | C12 | C17 | 82.6° | 89.9° |
| C3 | N2 | C1 | O11 | 178.7° | 180.0° |
| C5 | C6 | C7 | N8 | 0.5° | 0.5° |
| C5 | C6 | C1 | N2 | 1.2° | 0.5° |
| C5 | C6 | C7 | C1 | 179.8° | 179.0° |
| C5 | C6 | C1 | O11 | 179.7° | 179.7° |
| C5 | C6 | C7 | H11 | 179.5° | 179.8° |
| N8 | C7 | C6 | H11 | 180.0° | 179.7° |
| N8 | C7 | C6 | C1 | 179.7° | 179.5° |
| C12 | N2 | C1 | C6 | 176.6° | 179.8° |
| N2 | C12 | C13 | C17 | 178.5° | 179.7° |
| N2 | C12 | C13 | C14 | 179.1° | 180.0° |
| C12 | N2 | C1 | O11 | 4.9° | 0.0° |
| N2 | C12 | C17 | C16 | 178.9° | 179.8° |
| N2 | C12 | C13 | H1 | 0.8° | 0.0° |
| N2 | C12 | C17 | H7 | 1.1° | 0.0° |
| N2 | C1 | C6 | C7 | 178.7° | 179.5° |
| N2 | C1 | C6 | O11 | 178.5° | 179.8° |
| C1 | N2 | C12 | C13 | 78.2° | 90.1° |
| C1 | N2 | C12 | C17 | 103.4° | 90.1° |
| C7 | C6 | C1 | O11 | 0.1° | 0.8° |
| C1 | C6 | C7 | H11 | 0.3° | 0.8° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.7° | 0.5° |
| C12 | C13 | C14 | H2 | 179.7° | 180.0° |
| C13 | C12 | C17 | H7 | 179.4° | 179.7° |
| C14 | C13 | C12 | C17 | 0.6° | 0.2° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | C27 | 179.6° | 179.9° |
| C12 | C17 | C16 | H7 | 180.0° | 179.8° |
| C12 | C17 | C16 | C15 | 0.4° | 0.5° |
| C17 | C12 | C13 | H1 | 179.4° | 179.8° |
| C12 | C17 | C16 | H6 | 179.6° | 179.8° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C14 | C15 | C16 | C27 | 179.6° | 179.9° |
| C14 | C15 | C27 | O27 | 142.1° | 90.1° |
| C15 | C14 | C13 | H1 | 179.7° | 180.0° |
| C14 | C15 | C27 | H3 | 97.5° | 150.0° |
| C14 | C15 | C27 | H4 | 21.7° | 29.9° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | H6 | 180.0° | 179.7° |
| C17 | C16 | C15 | C27 | 179.6° | 179.8° |
| C16 | C15 | C27 | O27 | 37.5° | 90.0° |
| C16 | C15 | C14 | H2 | 179.9° | 180.0° |
| C16 | C15 | C27 | H3 | 82.9° | 29.9° |
| C16 | C15 | C27 | H4 | 157.9° | 150.0° |
| C15 | C16 | C17 | H7 | 179.7° | 179.7° |
| C15 | C27 | O27 | H3 | 120.4° | 120.0° |
| C15 | C27 | O27 | H4 | 120.4° | 120.0° |
| C27 | C15 | C14 | H2 | 0.4° | 0.0° |
| C15 | C27 | H3 | H4 | 118.8° | 120.1° |
| C15 | C27 | O27 | H5 | 180.0° | 180.0° |
| C27 | C15 | C16 | H6 | 0.4° | 0.1° |
| O27 | C27 | H3 | H4 | 118.7° | 120.0° |
| H1 | C13 | C14 | H2 | 0.3° | 0.0° |
| H3 | C27 | O27 | H5 | 59.6° | 60.0° |
| H4 | C27 | O27 | H5 | 59.6° | 60.0° |
| H6 | C16 | C17 | H7 | 0.3° | 0.0° |
| H8 | C10 | H9 | H10 | 120.0° | 119.9° |
| H12 | C19 | C26 | H13 | 58.1° | 60.0° |
| H12 | C19 | C26 | H14 | 61.9° | 180.0° |
| H12 | C19 | C26 | H15 | 178.1° | 60.1° |
| H13 | C26 | H14 | H15 | 120.0° | 120.1° |
| H16 | C21 | C22 | H17 | 0.1° | 0.0° |
| H17 | C22 | C23 | H18 | 0.2° | 0.0° |
| H18 | C23 | C24 | H19 | 0.3° | 0.0° |
| H19 | C24 | C25 | H20 | 0.4° | 0.3° |
