6GV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C12 | sing | 1.35Å | 1.36Å | |
| N11 | N10 | sing | 1.40Å | 1.40Å | |
| O20 | C12 | doub | 1.22Å | 1.22Å | |
| C12 | N13 | sing | 1.35Å | 1.34Å | |
| N10 | C9 | doub | 1.30Å | 1.30Å | |
| F | C15 | sing | 1.35Å | 1.35Å | |
| N13 | C9 | sing | 1.38Å | 1.39Å | |
| N13 | C14 | sing | 1.40Å | 1.42Å | |
| C9 | C4 | sing | 1.48Å | 1.47Å | |
| C28 | C26 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| O8 | C3 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | N24 | sing | 1.46Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| N24 | C25 | sing | 1.46Å | 1.47Å | |
| N24 | S21 | sing | 1.66Å | 1.68Å | |
| C6 | S21 | sing | 1.76Å | 1.77Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| O22 | S21 | doub | 1.42Å | 1.43Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| S21 | O23 | doub | 1.42Å | 1.42Å | |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| O7 | H8 | sing | 0.97Å | 0.95Å | |
| O8 | H9 | sing | 0.97Å | 0.95Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N11 | N10 | 108.8° | 107.6° |
| N11 | C12 | O20 | 128.5° | 126.2° |
| N11 | C12 | N13 | 107.4° | 107.6° |
| C12 | N11 | H10 | 125.6° | 126.3° |
| N11 | N10 | C9 | 106.4° | 108.0° |
| N10 | N11 | H10 | 125.6° | 126.2° |
| O20 | C12 | N13 | 124.2° | 126.2° |
| C12 | N13 | C9 | 107.6° | 108.3° |
| C12 | N13 | C14 | 124.3° | 125.8° |
| N10 | C9 | N13 | 109.9° | 108.5° |
| N10 | C9 | C4 | 126.5° | 125.8° |
| F | C15 | C14 | 120.2° | 120.0° |
| F | C15 | C16 | 119.0° | 120.0° |
| C9 | N13 | C14 | 128.0° | 125.9° |
| N13 | C9 | C4 | 123.6° | 125.8° |
| N13 | C14 | C15 | 121.8° | 120.1° |
| N13 | C14 | C19 | 119.2° | 120.1° |
| C9 | C4 | C5 | 117.3° | 120.2° |
| C9 | C4 | C3 | 122.8° | 120.1° |
| C28 | C26 | C27 | 108.1° | 109.5° |
| C28 | C26 | N24 | 116.2° | 109.5° |
| C28 | C26 | H16 | 105.5° | 109.5° |
| C26 | C28 | H17 | 109.5° | 109.5° |
| C26 | C28 | H18 | 109.5° | 109.5° |
| C26 | C28 | H19 | 109.4° | 109.5° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C15 | C14 | C19 | 118.9° | 119.8° |
| C15 | C16 | C17 | 119.5° | 120.1° |
| C15 | C16 | H2 | 120.3° | 120.0° |
| C14 | C19 | C18 | 120.1° | 119.9° |
| C14 | C19 | H3 | 120.0° | 120.0° |
| C5 | C4 | C3 | 119.9° | 119.8° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | H7 | 119.4° | 120.0° |
| C4 | C3 | O8 | 120.0° | 120.1° |
| C4 | C3 | C2 | 120.1° | 119.8° |
| O8 | C3 | C2 | 120.0° | 120.1° |
| C3 | O8 | H9 | 109.5° | 114.0° |
| C5 | C6 | S21 | 116.5° | 119.9° |
| C5 | C6 | C1 | 118.9° | 120.2° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C27 | C26 | N24 | 114.5° | 109.4° |
| C26 | C27 | H4 | 109.5° | 109.5° |
| C26 | C27 | H5 | 109.5° | 109.5° |
| C26 | C27 | H6 | 109.4° | 109.5° |
| C27 | C26 | H16 | 105.6° | 109.5° |
| C26 | N24 | C25 | 120.0° | 120.0° |
| C26 | N24 | S21 | 122.6° | 120.0° |
| N24 | C26 | H16 | 106.0° | 109.5° |
| C3 | C2 | C1 | 119.5° | 120.1° |
| C3 | C2 | H1 | 120.3° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C17 | C16 | H2 | 120.2° | 119.9° |
| C16 | C17 | H11 | 120.1° | 120.0° |
| C19 | C18 | C17 | 120.9° | 120.1° |
| C18 | C19 | H3 | 120.0° | 120.0° |
| C19 | C18 | H12 | 119.6° | 120.0° |
| C25 | N24 | S21 | 117.4° | 120.0° |
| N24 | C25 | H13 | 109.5° | 109.5° |
| N24 | C25 | H14 | 109.4° | 109.4° |
| N24 | C25 | H15 | 109.5° | 109.5° |
| N24 | S21 | C6 | 106.0° | 107.2° |
| N24 | S21 | O22 | 109.1° | 106.4° |
| N24 | S21 | O23 | 109.7° | 106.4° |
| S21 | C6 | C1 | 124.5° | 119.9° |
| C6 | S21 | O22 | 106.6° | 106.4° |
| C6 | S21 | O23 | 104.7° | 106.4° |
| C6 | C1 | C2 | 120.3° | 120.3° |
| C6 | C1 | O7 | 121.3° | 119.8° |
| O22 | S21 | O23 | 119.8° | 123.2° |
| C18 | C17 | H11 | 120.1° | 119.9° |
| C17 | C18 | H12 | 119.5° | 119.9° |
| C2 | C1 | O7 | 118.4° | 119.9° |
| C1 | C2 | H1 | 120.2° | 120.0° |
| C1 | O7 | H8 | 109.5° | 114.0° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H4 | C27 | H6 | 109.5° | 109.5° |
| H5 | C27 | H6 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.5° | 109.5° |
| H13 | C25 | H15 | 109.4° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.5° | 109.5° |
| H17 | C28 | H19 | 109.5° | 109.5° |
| H18 | C28 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N11 | N10 | H10 | 180.0° | 179.7° |
| N11 | C12 | O20 | N13 | 179.9° | 179.7° |
| C12 | N11 | N10 | C9 | 0.1° | 0.0° |
| N11 | C12 | N13 | C9 | 0.6° | 0.3° |
| N11 | C12 | N13 | C14 | 178.6° | 180.0° |
| N10 | N11 | C12 | O20 | 179.6° | 179.9° |
| N10 | N11 | C12 | N13 | 0.5° | 0.2° |
| N11 | N10 | C9 | N13 | 0.2° | 0.2° |
| N11 | N10 | C9 | C4 | 179.4° | 180.0° |
| O20 | C12 | N13 | C9 | 179.5° | 179.9° |
| O20 | C12 | N13 | C14 | 1.3° | 0.3° |
| O20 | C12 | N11 | H10 | 0.4° | 0.3° |
| C12 | N13 | C9 | N10 | 0.5° | 0.3° |
| C12 | N13 | C9 | C14 | 179.2° | 179.7° |
| C12 | N13 | C9 | C4 | 179.1° | 179.9° |
| C12 | N13 | C14 | C15 | 79.9° | 89.8° |
| C12 | N13 | C14 | C19 | 98.9° | 90.0° |
| N13 | C12 | N11 | H10 | 179.5° | 179.9° |
| N10 | C9 | N13 | C4 | 179.6° | 179.8° |
| N10 | C9 | N13 | C14 | 178.7° | 180.0° |
| N10 | C9 | C4 | C5 | 130.0° | 174.5° |
| N10 | C9 | C4 | C3 | 52.3° | 5.6° |
| C9 | N10 | N11 | H10 | 179.9° | 179.7° |
| F | C15 | C14 | N13 | 0.5° | 0.2° |
| F | C15 | C14 | C16 | 179.0° | 180.0° |
| F | C15 | C14 | C19 | 178.4° | 180.0° |
| F | C15 | C16 | C17 | 179.6° | 180.0° |
| F | C15 | C16 | H2 | 0.4° | 0.1° |
| C9 | N13 | C14 | C15 | 101.0° | 89.8° |
| C9 | N13 | C14 | C19 | 80.1° | 90.4° |
| N13 | C9 | C4 | C5 | 49.5° | 5.7° |
| N13 | C9 | C4 | C3 | 128.1° | 174.2° |
| C14 | N13 | C9 | C4 | 1.7° | 0.2° |
| N13 | C14 | C15 | C19 | 178.8° | 179.8° |
| N13 | C14 | C15 | C16 | 178.5° | 179.7° |
| N13 | C14 | C19 | C18 | 179.4° | 179.8° |
| N13 | C14 | C19 | H3 | 0.6° | 0.3° |
| C9 | C4 | C5 | C3 | 177.7° | 179.9° |
| C9 | C4 | C3 | O8 | 4.8° | 0.1° |
| C9 | C4 | C5 | C6 | 173.7° | 179.7° |
| C9 | C4 | C3 | C2 | 175.2° | 180.0° |
| C9 | C4 | C5 | H7 | 6.3° | 0.1° |
| C28 | C26 | C27 | N24 | 131.2° | 120.0° |
| C28 | C26 | C27 | H16 | 112.6° | 120.0° |
| C28 | C26 | N24 | H16 | 116.8° | 120.1° |
| C28 | C26 | N24 | C25 | 21.8° | 60.0° |
| C28 | C26 | N24 | S21 | 156.4° | 120.0° |
| C28 | C26 | C27 | H4 | 180.0° | 60.0° |
| C28 | C26 | C27 | H5 | 60.0° | 60.0° |
| C28 | C26 | C27 | H6 | 60.0° | 180.0° |
| C26 | C28 | H17 | H18 | 120.0° | 120.0° |
| C26 | C28 | H17 | H19 | 120.0° | 120.0° |
| C26 | C28 | H18 | H19 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 1.3° | 0.0° |
| C15 | C14 | C19 | C18 | 1.7° | 0.0° |
| C14 | C15 | C16 | H2 | 178.6° | 179.9° |
| C15 | C14 | C19 | H3 | 178.3° | 180.0° |
| C16 | C15 | C14 | C19 | 2.6° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H11 | 179.2° | 180.0° |
| C14 | C19 | C18 | H3 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C14 | C19 | C18 | H12 | 179.6° | 180.0° |
| C5 | C4 | C3 | O8 | 177.6° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 2.4° | 0.1° |
| C4 | C5 | C6 | S21 | 179.0° | 180.0° |
| C4 | C5 | C6 | C1 | 4.1° | 0.4° |
| C4 | C3 | O8 | C2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 4.0° | 0.2° |
| C4 | C3 | C2 | C1 | 1.1° | 0.1° |
| C4 | C3 | C2 | H1 | 178.9° | 180.0° |
| C3 | C4 | C5 | H7 | 176.0° | 180.0° |
| C4 | C3 | O8 | H9 | 180.0° | 90.1° |
| O8 | C3 | C2 | C1 | 178.9° | 180.0° |
| O8 | C3 | C2 | H1 | 1.1° | 0.1° |
| C5 | C6 | S21 | N24 | 89.4° | 115.0° |
| C5 | C6 | S21 | C1 | 176.6° | 179.6° |
| C5 | C6 | S21 | O22 | 26.7° | 131.5° |
| C5 | C6 | C1 | C2 | 2.8° | 0.5° |
| C5 | C6 | S21 | O23 | 154.6° | 1.4° |
| C5 | C6 | C1 | O7 | 176.7° | 179.8° |
| C27 | C26 | N24 | H16 | 116.0° | 120.0° |
| C27 | C26 | N24 | C25 | 105.4° | 60.0° |
| C27 | C26 | N24 | S21 | 76.4° | 120.0° |
| C26 | C27 | H4 | H5 | 120.0° | 120.0° |
| C26 | C27 | H4 | H6 | 120.0° | 120.0° |
| C26 | C27 | H5 | H6 | 119.9° | 120.0° |
| C27 | C26 | C28 | H17 | 180.0° | 60.0° |
| C27 | C26 | C28 | H18 | 60.0° | 180.0° |
| C27 | C26 | C28 | H19 | 60.0° | 60.0° |
| C26 | N24 | C25 | S21 | 178.3° | 180.0° |
| C26 | N24 | S21 | C6 | 120.7° | 90.0° |
| C26 | N24 | S21 | O22 | 6.3° | 156.5° |
| C26 | N24 | S21 | O23 | 126.8° | 23.6° |
| N24 | C26 | C27 | H4 | 48.8° | 180.0° |
| N24 | C26 | C27 | H5 | 71.2° | 60.0° |
| N24 | C26 | C27 | H6 | 168.8° | 60.0° |
| C26 | N24 | C25 | H13 | 180.0° | 90.0° |
| C26 | N24 | C25 | H14 | 60.0° | 30.0° |
| C26 | N24 | C25 | H15 | 60.0° | 149.9° |
| N24 | C26 | C28 | H17 | 49.7° | 180.0° |
| N24 | C26 | C28 | H18 | 169.7° | 60.0° |
| N24 | C26 | C28 | H19 | 70.3° | 60.0° |
| C3 | C2 | C1 | C6 | 1.3° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | O7 | 178.2° | 180.0° |
| C2 | C3 | O8 | H9 | 0.0° | 90.0° |
| C16 | C17 | C18 | C19 | 1.7° | 0.0° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | H12 | 178.3° | 180.0° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 178.3° | 180.0° |
| C25 | N24 | S21 | C6 | 57.5° | 90.0° |
| C25 | N24 | S21 | O22 | 171.9° | 23.5° |
| C25 | N24 | S21 | O23 | 55.0° | 156.5° |
| N24 | C25 | H13 | H14 | 120.0° | 120.0° |
| N24 | C25 | H13 | H15 | 120.0° | 120.0° |
| N24 | C25 | H14 | H15 | 120.0° | 120.0° |
| C25 | N24 | C26 | H16 | 138.6° | 180.0° |
| N24 | S21 | C6 | O22 | 116.2° | 113.6° |
| N24 | S21 | C6 | O23 | 115.9° | 113.6° |
| N24 | S21 | C6 | C1 | 87.2° | 65.5° |
| N24 | S21 | O22 | O23 | 127.6° | 123.0° |
| S21 | N24 | C25 | H13 | 1.7° | 90.0° |
| S21 | N24 | C25 | H14 | 118.2° | 150.0° |
| S21 | N24 | C25 | H15 | 121.7° | 30.0° |
| S21 | N24 | C26 | H16 | 39.6° | 0.0° |
| C6 | S21 | O22 | O23 | 118.4° | 122.9° |
| S21 | C6 | C1 | C2 | 179.4° | 180.0° |
| S21 | C6 | C1 | O7 | 0.1° | 0.2° |
| S21 | C6 | C5 | H7 | 1.0° | 0.1° |
| C1 | C6 | S21 | O22 | 156.6° | 48.1° |
| C6 | C1 | C2 | O7 | 179.5° | 179.8° |
| C1 | C6 | S21 | O23 | 28.7° | 179.0° |
| C6 | C1 | C2 | H1 | 178.7° | 179.7° |
| C1 | C6 | C5 | H7 | 175.9° | 179.7° |
| C6 | C1 | O7 | H8 | 13.8° | 90.3° |
| C18 | C17 | C16 | H2 | 179.2° | 179.9° |
| C17 | C18 | C19 | H3 | 179.6° | 180.0° |
| C2 | C1 | O7 | H8 | 166.7° | 89.9° |
| O7 | C1 | C2 | H1 | 1.8° | 0.0° |
| H2 | C16 | C17 | H11 | 0.8° | 0.1° |
| H3 | C19 | C18 | H12 | 0.4° | 0.1° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H4 | C27 | C26 | H16 | 67.4° | 60.0° |
| H5 | C27 | C26 | H16 | 172.6° | 180.0° |
| H6 | C27 | C26 | H16 | 52.6° | 60.0° |
| H11 | C17 | C18 | H12 | 1.7° | 0.0° |
| H13 | C25 | H14 | H15 | 120.0° | 120.0° |
| H16 | C26 | C28 | H17 | 67.4° | 60.0° |
| H16 | C26 | C28 | H18 | 52.6° | 60.0° |
| H16 | C26 | C28 | H19 | 172.6° | 180.0° |
| H17 | C28 | H18 | H19 | 120.0° | 120.0° |
