VFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N16 | sing | 1.33Å | 1.38Å | Aromatic |
| C17 | N18 | doub | 1.31Å | 1.34Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| N18 | N14 | sing | 1.40Å | 1.33Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.38Å | Aromatic |
| N14 | C11 | sing | 1.40Å | 1.40Å | |
| C1 | N2 | sing | 1.46Å | 1.43Å | |
| C11 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | O4 | doub | 1.21Å | 1.23Å | |
| C3 | C5 | sing | 1.51Å | 1.48Å | |
| C13 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| C5 | N6 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | N6 | sing | 1.47Å | 1.49Å | |
| N6 | C19 | sing | 1.35Å | 1.38Å | |
| C26 | C27 | sing | 1.38Å | 1.36Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.54Å | |
| C19 | O20 | doub | 1.21Å | 1.21Å | |
| C21 | S22 | sing | 1.81Å | 1.84Å | |
| C27 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.43Å | Aromatic |
| C23 | S22 | sing | 1.76Å | 1.76Å | |
| C28 | CL | sing | 1.74Å | 1.71Å | |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C17 | N18 | 120.9° | 109.0° |
| C17 | N16 | C15 | 96.6° | 109.8° |
| N16 | C17 | H9 | 119.5° | 125.5° |
| C17 | N18 | N14 | 98.9° | 106.8° |
| N18 | C17 | H9 | 119.5° | 125.6° |
| N16 | C15 | N14 | 113.0° | 108.1° |
| N16 | C15 | H10 | 123.5° | 126.0° |
| N18 | N14 | C15 | 110.6° | 106.3° |
| N18 | N14 | C11 | 117.7° | 126.8° |
| C15 | N14 | C11 | 131.7° | 126.9° |
| N14 | C15 | H10 | 123.5° | 126.0° |
| N14 | C11 | C10 | 121.1° | 120.1° |
| N14 | C11 | C12 | 119.2° | 120.0° |
| C1 | N2 | C3 | 124.3° | 119.9° |
| N2 | C1 | H11 | 109.5° | 109.5° |
| N2 | C1 | H12 | 109.5° | 109.5° |
| N2 | C1 | H13 | 109.5° | 109.5° |
| C1 | N2 | H20 | 117.8° | 120.0° |
| C10 | C11 | C12 | 119.7° | 119.9° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C11 | C10 | H5 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | H6 | 119.8° | 120.1° |
| C10 | C9 | C8 | 120.5° | 120.1° |
| C10 | C9 | H3 | 119.7° | 120.0° |
| C9 | C10 | H5 | 120.0° | 120.0° |
| N2 | C3 | O4 | 122.5° | 120.0° |
| N2 | C3 | C5 | 111.5° | 119.9° |
| C3 | N2 | H20 | 117.8° | 120.0° |
| C12 | C13 | C8 | 121.5° | 120.0° |
| C12 | C13 | H4 | 119.3° | 120.0° |
| C13 | C12 | H6 | 119.8° | 120.0° |
| C9 | C8 | C13 | 118.0° | 120.1° |
| C9 | C8 | C7 | 122.9° | 119.9° |
| C8 | C9 | H3 | 119.8° | 120.0° |
| O4 | C3 | C5 | 126.0° | 120.0° |
| C3 | C5 | N6 | 107.4° | 109.4° |
| C3 | C5 | H16 | 110.0° | 109.5° |
| C3 | C5 | H17 | 110.0° | 109.5° |
| C13 | C8 | C7 | 119.1° | 119.9° |
| C8 | C13 | H4 | 119.2° | 120.0° |
| C8 | C7 | N6 | 111.4° | 109.5° |
| C8 | C7 | H14 | 109.0° | 109.5° |
| C8 | C7 | H15 | 109.0° | 109.5° |
| C5 | N6 | C7 | 113.8° | 120.0° |
| C5 | N6 | C19 | 124.2° | 120.0° |
| N6 | C5 | H16 | 110.0° | 109.5° |
| N6 | C5 | H17 | 110.0° | 109.5° |
| C26 | C25 | C24 | 118.3° | 120.1° |
| C25 | C26 | C27 | 121.1° | 120.2° |
| C26 | C25 | H1 | 120.9° | 119.9° |
| C25 | C26 | H2 | 119.4° | 119.9° |
| C25 | C24 | C23 | 123.3° | 119.9° |
| C24 | C25 | H1 | 120.8° | 119.9° |
| C25 | C24 | H7 | 118.4° | 120.0° |
| C7 | N6 | C19 | 121.0° | 120.0° |
| N6 | C7 | H14 | 109.0° | 109.5° |
| N6 | C7 | H15 | 109.0° | 109.4° |
| N6 | C19 | C21 | 117.5° | 120.0° |
| N6 | C19 | O20 | 124.8° | 120.0° |
| C26 | C27 | C28 | 120.4° | 120.1° |
| C27 | C26 | H2 | 119.4° | 119.9° |
| C26 | C27 | H8 | 119.8° | 120.0° |
| C24 | C23 | C28 | 116.0° | 119.8° |
| C24 | C23 | S22 | 127.7° | 120.1° |
| C23 | C24 | H7 | 118.4° | 120.0° |
| C21 | C19 | O20 | 117.5° | 120.0° |
| C19 | C21 | S22 | 112.6° | 109.5° |
| C19 | C21 | H18 | 108.7° | 109.5° |
| C19 | C21 | H19 | 108.7° | 109.5° |
| C21 | S22 | C23 | 98.5° | 103.0° |
| S22 | C21 | H18 | 108.7° | 109.5° |
| S22 | C21 | H19 | 108.7° | 109.4° |
| C27 | C28 | C23 | 120.6° | 119.9° |
| C27 | C28 | CL | 122.9° | 120.1° |
| C28 | C27 | H8 | 119.8° | 119.9° |
| C28 | C23 | S22 | 116.1° | 120.1° |
| C23 | C28 | CL | 116.5° | 120.0° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.4° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | N18 | H9 | 180.0° | 179.6° |
| N16 | C17 | N18 | N14 | 0.0° | 0.1° |
| C17 | N16 | C15 | N14 | 0.0° | 0.0° |
| C17 | N16 | C15 | H10 | 180.0° | 180.0° |
| N18 | C17 | N16 | C15 | 0.0° | 0.1° |
| C17 | N18 | N14 | C15 | 0.0° | 0.0° |
| C17 | N18 | N14 | C11 | 180.0° | 180.0° |
| N16 | C15 | N14 | N18 | 0.0° | 0.0° |
| N16 | C15 | N14 | H10 | 180.0° | 179.9° |
| N16 | C15 | N14 | C11 | 180.0° | 180.0° |
| C15 | N16 | C17 | H9 | 180.0° | 179.7° |
| N18 | N14 | C15 | C11 | 180.0° | 180.0° |
| N18 | N14 | C11 | C10 | 0.0° | 0.0° |
| N18 | N14 | C11 | C12 | 180.0° | 180.0° |
| N14 | N18 | C17 | H9 | 180.0° | 179.7° |
| N18 | N14 | C15 | H10 | 180.0° | 179.9° |
| C15 | N14 | C11 | C10 | 179.9° | 180.0° |
| C15 | N14 | C11 | C12 | 0.0° | 0.0° |
| N14 | C11 | C10 | C12 | 180.0° | 180.0° |
| N14 | C11 | C10 | C9 | 180.0° | 180.0° |
| N14 | C11 | C12 | C13 | 180.0° | 179.7° |
| N14 | C11 | C10 | H5 | 0.1° | 0.1° |
| N14 | C11 | C12 | H6 | 0.0° | 0.2° |
| C11 | N14 | C15 | H10 | 0.1° | 0.1° |
| C1 | N2 | C3 | H20 | 180.0° | 179.9° |
| C1 | N2 | C3 | O4 | 0.9° | 0.1° |
| C1 | N2 | C3 | C5 | 178.3° | 180.0° |
| N2 | C1 | H11 | H12 | 120.0° | 120.0° |
| N2 | C1 | H11 | H13 | 120.0° | 120.0° |
| N2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.8° |
| C10 | C11 | C12 | H6 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.5° |
| C11 | C12 | C13 | C8 | 0.0° | 0.6° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.8° |
| C10 | C9 | C8 | C13 | 0.0° | 0.2° |
| C10 | C9 | C8 | C7 | 178.5° | 179.7° |
| N2 | C3 | O4 | C5 | 179.1° | 179.9° |
| N2 | C3 | C5 | N6 | 119.3° | 180.0° |
| C3 | N2 | C1 | H11 | 180.0° | 179.9° |
| C3 | N2 | C1 | H12 | 60.0° | 60.1° |
| C3 | N2 | C1 | H13 | 60.0° | 60.0° |
| N2 | C3 | C5 | H16 | 121.1° | 60.0° |
| N2 | C3 | C5 | H17 | 0.4° | 60.1° |
| C12 | C13 | C8 | C9 | 0.0° | 0.5° |
| C12 | C13 | C8 | H4 | 180.0° | 179.5° |
| C12 | C13 | C8 | C7 | 178.5° | 179.4° |
| C9 | C8 | C13 | C7 | 178.6° | 179.9° |
| C9 | C8 | C7 | N6 | 145.8° | 90.0° |
| C9 | C8 | C13 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H5 | 179.9° | 179.9° |
| C9 | C8 | C7 | H14 | 25.5° | 150.0° |
| C9 | C8 | C7 | H15 | 93.9° | 29.9° |
| O4 | C3 | C5 | N6 | 61.5° | 0.0° |
| O4 | C3 | C5 | H16 | 58.1° | 120.0° |
| O4 | C3 | C5 | H17 | 178.8° | 120.0° |
| O4 | C3 | N2 | H20 | 179.1° | 180.0° |
| C3 | C5 | N6 | H16 | 119.7° | 120.0° |
| C3 | C5 | N6 | H17 | 119.7° | 120.0° |
| C3 | C5 | N6 | C7 | 97.2° | 90.0° |
| C3 | C5 | N6 | C19 | 94.3° | 90.0° |
| C3 | C5 | H16 | H17 | 121.0° | 120.0° |
| C5 | C3 | N2 | H20 | 1.7° | 0.1° |
| C13 | C8 | C7 | N6 | 35.7° | 90.0° |
| C13 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C8 | C7 | H14 | 156.0° | 30.0° |
| C13 | C8 | C7 | H15 | 84.6° | 150.0° |
| C8 | C7 | N6 | C5 | 76.0° | 90.0° |
| C8 | C7 | N6 | H14 | 120.3° | 120.0° |
| C8 | C7 | N6 | H15 | 120.3° | 120.0° |
| C8 | C7 | N6 | C19 | 115.1° | 90.0° |
| C7 | C8 | C9 | H3 | 1.5° | 0.1° |
| C7 | C8 | C13 | H4 | 1.5° | 0.1° |
| C8 | C7 | H14 | H15 | 119.1° | 120.0° |
| C5 | N6 | C7 | C19 | 168.9° | 180.0° |
| C5 | N6 | C19 | C21 | 5.2° | 0.0° |
| C5 | N6 | C19 | O20 | 170.3° | 180.0° |
| C5 | N6 | C7 | H14 | 44.3° | 30.0° |
| C5 | N6 | C7 | H15 | 163.7° | 150.0° |
| N6 | C5 | H16 | H17 | 121.0° | 120.0° |
| C26 | C25 | C24 | H1 | 180.0° | 179.9° |
| C25 | C26 | C27 | H2 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 1.9° | 0.1° |
| C25 | C26 | C27 | C28 | 0.9° | 0.1° |
| C26 | C25 | C24 | H7 | 178.1° | 180.0° |
| C25 | C26 | C27 | H8 | 179.1° | 180.0° |
| C24 | C25 | C26 | C27 | 1.4° | 0.1° |
| C25 | C24 | C23 | H7 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 5.4° | 0.1° |
| C25 | C24 | C23 | S22 | 179.4° | 179.9° |
| C24 | C25 | C26 | H2 | 178.6° | 180.0° |
| C7 | N6 | C19 | C21 | 172.9° | 180.0° |
| C7 | N6 | C19 | O20 | 2.6° | 0.0° |
| N6 | C7 | H14 | H15 | 119.1° | 120.0° |
| C7 | N6 | C5 | H16 | 143.1° | 30.0° |
| C7 | N6 | C5 | H17 | 22.5° | 150.0° |
| N6 | C19 | C21 | O20 | 175.9° | 180.0° |
| N6 | C19 | C21 | S22 | 171.3° | 180.0° |
| C19 | N6 | C7 | H14 | 124.6° | 150.0° |
| C19 | N6 | C7 | H15 | 5.2° | 30.0° |
| C19 | N6 | C5 | H16 | 25.3° | 150.0° |
| C19 | N6 | C5 | H17 | 146.0° | 30.0° |
| N6 | C19 | C21 | H18 | 50.8° | 60.0° |
| N6 | C19 | C21 | H19 | 68.3° | 60.0° |
| C26 | C27 | C28 | H8 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 2.9° | 0.1° |
| C26 | C27 | C28 | CL | 180.0° | 180.0° |
| C27 | C26 | C25 | H1 | 178.6° | 179.8° |
| C24 | C23 | S22 | C21 | 0.4° | 0.0° |
| C24 | C23 | C28 | C27 | 5.8° | 0.1° |
| C24 | C23 | C28 | S22 | 175.8° | 180.0° |
| C24 | C23 | C28 | CL | 176.9° | 180.0° |
| C23 | C24 | C25 | H1 | 178.0° | 179.8° |
| C19 | C21 | S22 | H18 | 120.5° | 120.1° |
| C19 | C21 | S22 | H19 | 120.5° | 120.0° |
| C19 | C21 | S22 | C23 | 77.9° | 180.0° |
| C19 | C21 | H18 | H19 | 118.6° | 120.0° |
| O20 | C19 | C21 | S22 | 12.9° | 0.0° |
| O20 | C19 | C21 | H18 | 133.3° | 120.0° |
| O20 | C19 | C21 | H19 | 107.6° | 120.0° |
| C21 | S22 | C23 | C28 | 175.6° | 180.0° |
| S22 | C21 | H18 | H19 | 118.5° | 119.9° |
| C27 | C28 | C23 | CL | 177.3° | 180.0° |
| C27 | C28 | C23 | S22 | 178.4° | 179.9° |
| C28 | C27 | C26 | H2 | 179.2° | 180.0° |
| C28 | C23 | C24 | H7 | 174.6° | 180.0° |
| C23 | C28 | C27 | H8 | 177.1° | 180.0° |
| S22 | C23 | C28 | CL | 1.1° | 0.0° |
| S22 | C23 | C24 | H7 | 0.6° | 0.0° |
| C23 | S22 | C21 | H18 | 42.5° | 60.0° |
| C23 | S22 | C21 | H19 | 161.6° | 60.0° |
| CL | C28 | C27 | H8 | 0.0° | 0.1° |
| H1 | C25 | C26 | H2 | 1.4° | 0.2° |
| H1 | C25 | C24 | H7 | 2.0° | 0.1° |
| H2 | C26 | C27 | H8 | 0.8° | 0.1° |
| H3 | C9 | C10 | H5 | 0.1° | 0.3° |
| H4 | C13 | C12 | H6 | 0.0° | 0.5° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |
| H11 | C1 | N2 | H20 | 0.0° | 0.0° |
| H12 | C1 | N2 | H20 | 120.0° | 120.0° |
| H13 | C1 | N2 | H20 | 120.0° | 119.9° |
