VFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N18 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.36Å | Aromatic |
| N27 | C26 | trip | 1.14Å | 1.16Å | |
| N18 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| N16 | C15 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C23 | sing | 1.43Å | 1.40Å | |
| C24 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.48Å | |
| C23 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.71Å | |
| C7 | S8 | sing | 1.76Å | 1.77Å | |
| C13 | N12 | sing | 1.46Å | 1.46Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | S8 | sing | 1.81Å | 1.80Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.48Å | |
| N12 | C10 | sing | 1.35Å | 1.39Å | |
| N12 | C19 | sing | 1.47Å | 1.44Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | N16 | 112.8° | 108.7° |
| C17 | N18 | C14 | 104.1° | 109.2° |
| N18 | C17 | H10 | 123.6° | 125.7° |
| C17 | N16 | C15 | 106.6° | 107.2° |
| N16 | C17 | H10 | 123.6° | 125.6° |
| C17 | N16 | H18 | 126.7° | 126.4° |
| N27 | C26 | C23 | 175.9° | 179.9° |
| N18 | C14 | C15 | 111.1° | 108.1° |
| N18 | C14 | C13 | 121.1° | 125.9° |
| N16 | C15 | C14 | 105.5° | 106.8° |
| N16 | C15 | H9 | 127.3° | 126.6° |
| C15 | N16 | H18 | 126.7° | 126.4° |
| C5 | C4 | C3 | 117.8° | 120.2° |
| C4 | C5 | C6 | 121.6° | 120.1° |
| C4 | C5 | H1 | 119.2° | 119.9° |
| C5 | C4 | H2 | 121.1° | 119.9° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C3 | C4 | H2 | 121.1° | 119.9° |
| C4 | C3 | H8 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C6 | C5 | H1 | 119.2° | 120.0° |
| C5 | C6 | H7 | 119.6° | 120.0° |
| C26 | C23 | C24 | 119.6° | 120.1° |
| C26 | C23 | C22 | 118.5° | 120.1° |
| C23 | C24 | C25 | 118.4° | 119.8° |
| C24 | C23 | C22 | 122.0° | 119.7° |
| C23 | C24 | H4 | 120.8° | 120.1° |
| C24 | C25 | C20 | 120.7° | 120.2° |
| C25 | C24 | H4 | 120.8° | 120.0° |
| C24 | C25 | H6 | 119.7° | 119.9° |
| C3 | C2 | C7 | 122.1° | 119.9° |
| C3 | C2 | CL1 | 116.6° | 120.0° |
| C2 | C3 | H8 | 119.7° | 120.0° |
| C6 | C7 | C2 | 117.0° | 119.8° |
| C6 | C7 | S8 | 123.8° | 120.1° |
| C7 | C6 | H7 | 119.6° | 120.0° |
| C15 | C14 | C13 | 127.8° | 126.0° |
| C14 | C15 | H9 | 127.3° | 126.6° |
| C14 | C13 | N12 | 116.4° | 109.4° |
| C14 | C13 | H13 | 107.7° | 109.5° |
| C14 | C13 | H14 | 107.7° | 109.5° |
| C23 | C22 | C21 | 119.0° | 119.9° |
| C23 | C22 | H3 | 120.5° | 120.1° |
| C25 | C20 | C21 | 119.9° | 120.3° |
| C25 | C20 | C19 | 121.2° | 119.8° |
| C20 | C25 | H6 | 119.6° | 119.9° |
| C7 | C2 | CL1 | 121.4° | 120.0° |
| C2 | C7 | S8 | 119.2° | 120.1° |
| C7 | S8 | C9 | 101.2° | 103.0° |
| C13 | N12 | C10 | 124.7° | 120.0° |
| C13 | N12 | C19 | 120.2° | 120.0° |
| N12 | C13 | H13 | 107.7° | 109.5° |
| N12 | C13 | H14 | 107.7° | 109.4° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C21 | C22 | H3 | 120.5° | 120.0° |
| C22 | C21 | H5 | 120.0° | 120.0° |
| S8 | C9 | C10 | 115.7° | 109.5° |
| S8 | C9 | H15 | 107.9° | 109.5° |
| S8 | C9 | H16 | 107.9° | 109.4° |
| C9 | C10 | N12 | 116.7° | 120.0° |
| C9 | C10 | O11 | 119.6° | 120.0° |
| C10 | C9 | H15 | 107.9° | 109.5° |
| C10 | C9 | H16 | 107.9° | 109.5° |
| C21 | C20 | C19 | 118.9° | 119.8° |
| C20 | C21 | H5 | 120.0° | 119.9° |
| C20 | C19 | N12 | 110.3° | 109.5° |
| C20 | C19 | H11 | 109.2° | 109.5° |
| C20 | C19 | H12 | 109.3° | 109.4° |
| C10 | N12 | C19 | 113.6° | 120.0° |
| N12 | C10 | O11 | 123.6° | 120.0° |
| N12 | C19 | H11 | 109.3° | 109.4° |
| N12 | C19 | H12 | 109.3° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | N16 | H10 | 180.0° | 179.8° |
| N18 | C17 | N16 | C15 | 0.0° | 0.3° |
| C17 | N18 | C14 | C15 | 0.4° | 0.0° |
| C17 | N18 | C14 | C13 | 179.6° | 180.0° |
| N18 | C17 | N16 | H18 | 180.0° | 180.0° |
| N16 | C17 | N18 | C14 | 0.2° | 0.2° |
| C17 | N16 | C15 | H18 | 180.0° | 179.7° |
| C17 | N16 | C15 | C14 | 0.2° | 0.4° |
| C17 | N16 | C15 | H9 | 179.8° | 180.0° |
| N27 | C26 | C23 | C24 | 119.7° | 164.4° |
| N27 | C26 | C23 | C22 | 59.8° | 15.6° |
| N18 | C14 | C15 | N16 | 0.4° | 0.3° |
| N18 | C14 | C15 | C13 | 179.2° | 180.0° |
| N18 | C14 | C13 | N12 | 79.4° | 85.2° |
| N18 | C14 | C15 | H9 | 179.6° | 179.9° |
| C14 | N18 | C17 | H10 | 179.8° | 180.0° |
| N18 | C14 | C13 | H13 | 41.6° | 34.8° |
| N18 | C14 | C13 | H14 | 159.6° | 154.9° |
| N16 | C15 | C14 | H9 | 180.0° | 179.7° |
| N16 | C15 | C14 | C13 | 179.5° | 179.8° |
| C15 | N16 | C17 | H10 | 180.0° | 179.8° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.4° |
| C4 | C5 | C6 | H7 | 179.7° | 179.7° |
| C5 | C4 | C3 | H8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.3° | 0.3° |
| C4 | C3 | C2 | CL1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 179.7° | 179.7° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.6° |
| C5 | C6 | C7 | S8 | 179.6° | 180.0° |
| C6 | C5 | C4 | H2 | 179.7° | 180.0° |
| C26 | C23 | C24 | C22 | 179.4° | 180.0° |
| C26 | C23 | C24 | C25 | 179.7° | 179.5° |
| C26 | C23 | C22 | C21 | 179.7° | 180.0° |
| C26 | C23 | C22 | H3 | 0.3° | 0.2° |
| C26 | C23 | C24 | H4 | 0.3° | 0.0° |
| C23 | C24 | C25 | H4 | 180.0° | 179.5° |
| C23 | C24 | C25 | C20 | 0.4° | 0.7° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C24 | C23 | C22 | H3 | 179.8° | 179.8° |
| C23 | C24 | C25 | H6 | 179.6° | 180.0° |
| C25 | C24 | C23 | C22 | 0.3° | 0.5° |
| C24 | C25 | C20 | H6 | 180.0° | 179.3° |
| C24 | C25 | C20 | C21 | 0.5° | 0.5° |
| C24 | C25 | C20 | C19 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.6° |
| C3 | C2 | C7 | CL1 | 179.6° | 179.7° |
| C3 | C2 | C7 | S8 | 179.4° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C6 | C7 | C2 | S8 | 179.7° | 179.4° |
| C6 | C7 | C2 | CL1 | 180.0° | 179.7° |
| C6 | C7 | S8 | C9 | 2.6° | 0.1° |
| C7 | C6 | C5 | H1 | 179.8° | 180.0° |
| C15 | C14 | C13 | N12 | 101.5° | 94.8° |
| C15 | C14 | C13 | H13 | 137.5° | 145.1° |
| C15 | C14 | C13 | H14 | 19.5° | 25.1° |
| C14 | C15 | N16 | H18 | 179.8° | 180.0° |
| C14 | C13 | N12 | H13 | 121.0° | 120.1° |
| C14 | C13 | N12 | H14 | 121.0° | 119.9° |
| C14 | C13 | N12 | C10 | 134.9° | 94.4° |
| C14 | C13 | N12 | C19 | 59.8° | 85.7° |
| C13 | C14 | C15 | H9 | 0.5° | 0.1° |
| C14 | C13 | H13 | H14 | 116.8° | 120.0° |
| C23 | C22 | C21 | H3 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.4° | 0.2° |
| C22 | C23 | C24 | H4 | 179.8° | 180.0° |
| C23 | C22 | C21 | H5 | 179.6° | 179.8° |
| C25 | C20 | C21 | C22 | 0.5° | 0.0° |
| C25 | C20 | C21 | C19 | 179.8° | 179.5° |
| C25 | C20 | C19 | N12 | 31.5° | 87.2° |
| C20 | C25 | C24 | H4 | 179.6° | 179.8° |
| C25 | C20 | C21 | H5 | 179.5° | 180.0° |
| C25 | C20 | C19 | H11 | 151.6° | 152.8° |
| C25 | C20 | C19 | H12 | 88.6° | 32.8° |
| C2 | C7 | S8 | C9 | 177.7° | 179.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.4° |
| C7 | C2 | C3 | H8 | 179.7° | 179.7° |
| CL1 | C2 | C7 | S8 | 0.2° | 0.3° |
| CL1 | C2 | C3 | H8 | 0.1° | 0.0° |
| C7 | S8 | C9 | C10 | 82.3° | 180.0° |
| S8 | C7 | C6 | H7 | 0.4° | 0.0° |
| C7 | S8 | C9 | H15 | 156.8° | 59.9° |
| C7 | S8 | C9 | H16 | 38.6° | 60.0° |
| C13 | N12 | C10 | C9 | 9.7° | 0.1° |
| C13 | N12 | C19 | C20 | 78.5° | 88.1° |
| C13 | N12 | C10 | C19 | 166.1° | 179.9° |
| C13 | N12 | C10 | O11 | 170.6° | 180.0° |
| C13 | N12 | C19 | H11 | 41.6° | 151.9° |
| C13 | N12 | C19 | H12 | 161.3° | 31.9° |
| N12 | C13 | H13 | H14 | 116.9° | 120.0° |
| C22 | C21 | C20 | H5 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 179.6° | 179.5° |
| S8 | C9 | C10 | H15 | 120.9° | 120.1° |
| S8 | C9 | C10 | H16 | 120.9° | 120.0° |
| S8 | C9 | C10 | N12 | 175.7° | 180.0° |
| S8 | C9 | C10 | O11 | 4.1° | 0.0° |
| S8 | C9 | H15 | H16 | 117.2° | 120.0° |
| C9 | C10 | N12 | O11 | 179.8° | 179.9° |
| C9 | C10 | N12 | C19 | 175.8° | 180.0° |
| C10 | C9 | H15 | H16 | 117.2° | 120.0° |
| C21 | C20 | C19 | N12 | 148.6° | 92.2° |
| C20 | C21 | C22 | H3 | 179.7° | 180.0° |
| C21 | C20 | C25 | H6 | 179.5° | 179.8° |
| C21 | C20 | C19 | H11 | 28.5° | 27.8° |
| C21 | C20 | C19 | H12 | 91.2° | 147.8° |
| C20 | C19 | N12 | C10 | 114.7° | 91.8° |
| C20 | C19 | N12 | H11 | 120.1° | 120.0° |
| C20 | C19 | N12 | H12 | 120.1° | 120.0° |
| C19 | C20 | C21 | H5 | 0.4° | 0.5° |
| C19 | C20 | C25 | H6 | 0.3° | 0.8° |
| C20 | C19 | H11 | H12 | 119.6° | 120.0° |
| C10 | N12 | C19 | H11 | 125.2° | 28.2° |
| C10 | N12 | C19 | H12 | 5.4° | 148.2° |
| C10 | N12 | C13 | H13 | 13.9° | 25.6° |
| C10 | N12 | C13 | H14 | 104.1° | 145.6° |
| N12 | C10 | C9 | H15 | 63.4° | 59.9° |
| N12 | C10 | C9 | H16 | 54.7° | 60.1° |
| C19 | N12 | C10 | O11 | 4.5° | 0.1° |
| N12 | C19 | H11 | H12 | 119.6° | 120.0° |
| C19 | N12 | C13 | H13 | 179.1° | 154.3° |
| C19 | N12 | C13 | H14 | 61.2° | 34.3° |
| O11 | C10 | C9 | H15 | 116.8° | 120.0° |
| O11 | C10 | C9 | H16 | 125.0° | 120.0° |
| H1 | C5 | C4 | H2 | 0.3° | 0.4° |
| H1 | C5 | C6 | H7 | 0.2° | 0.0° |
| H2 | C4 | C3 | H8 | 0.1° | 0.0° |
| H3 | C22 | C21 | H5 | 0.4° | 0.0° |
| H4 | C24 | C25 | H6 | 0.4° | 0.5° |
| H9 | C15 | N16 | H18 | 0.2° | 0.3° |
| H10 | C17 | N16 | H18 | 0.0° | 0.1° |
