0I1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.36Å | |
| C5 | C2 | sing | 1.54Å | 1.59Å | |
| C5 | N4 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C8 | C13 | sing | 1.53Å | 1.53Å | |
| C8 | C6 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| N4 | C3 | sing | 1.48Å | 1.46Å | |
| N4 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O7 | doub | 1.21Å | 1.23Å | |
| C15 | N16 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| N11 | C14 | sing | 1.40Å | 1.42Å | |
| N16 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.37Å | Aromatic |
| N18 | C19 | sing | 1.33Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.49Å | |
| C26 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C23 | doub | 1.39Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.34Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.37Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C5 | 108.1° | 113.7° |
| F1 | C2 | C3 | 114.5° | 113.7° |
| F1 | C2 | H13 | 116.0° | 113.0° |
| C2 | C5 | N4 | 84.6° | 86.1° |
| C5 | C2 | C3 | 90.5° | 86.3° |
| C2 | C5 | H1 | 115.3° | 113.8° |
| C2 | C5 | H2 | 115.3° | 113.8° |
| C5 | C2 | H13 | 112.0° | 113.8° |
| C5 | N4 | C3 | 96.2° | 91.0° |
| C5 | N4 | C6 | 134.7° | 134.5° |
| N4 | C5 | H1 | 115.3° | 113.7° |
| N4 | C5 | H2 | 115.3° | 113.8° |
| C2 | C3 | N4 | 88.5° | 86.1° |
| C3 | C2 | H13 | 112.9° | 113.9° |
| C2 | C3 | H14 | 114.4° | 113.7° |
| C2 | C3 | H15 | 114.4° | 113.8° |
| C13 | C12 | N11 | 110.4° | 109.5° |
| C12 | C13 | C8 | 111.4° | 109.3° |
| C12 | C13 | H6 | 109.0° | 109.5° |
| C12 | C13 | H7 | 109.0° | 109.5° |
| C13 | C12 | H18 | 109.2° | 109.5° |
| C13 | C12 | H19 | 109.2° | 109.4° |
| C12 | N11 | C10 | 112.9° | 111.2° |
| C12 | N11 | C14 | 113.9° | 111.0° |
| N11 | C12 | H18 | 109.2° | 109.5° |
| N11 | C12 | H19 | 109.2° | 109.4° |
| C13 | C8 | C6 | 110.9° | 109.5° |
| C13 | C8 | C9 | 108.0° | 109.1° |
| C13 | C8 | H3 | 109.4° | 109.6° |
| C8 | C13 | H6 | 109.0° | 109.6° |
| C8 | C13 | H7 | 109.0° | 109.5° |
| C6 | C8 | C9 | 109.6° | 109.5° |
| C8 | C6 | N4 | 114.8° | 120.0° |
| C8 | C6 | O7 | 123.0° | 120.0° |
| C6 | C8 | H3 | 109.7° | 109.5° |
| C8 | C9 | C10 | 112.0° | 109.3° |
| C9 | C8 | H3 | 109.3° | 109.5° |
| C8 | C9 | H16 | 108.8° | 109.5° |
| C8 | C9 | H17 | 108.8° | 109.5° |
| C3 | N4 | C6 | 127.6° | 134.5° |
| N4 | C3 | H14 | 114.4° | 113.8° |
| N4 | C3 | H15 | 114.4° | 113.9° |
| N4 | C6 | O7 | 121.9° | 120.0° |
| N16 | C15 | C14 | 122.0° | 119.0° |
| C15 | N16 | C17 | 118.7° | 121.2° |
| N16 | C15 | H8 | 119.0° | 120.5° |
| C15 | C14 | N11 | 121.2° | 120.9° |
| C15 | C14 | C19 | 117.7° | 118.2° |
| C14 | C15 | H8 | 119.0° | 120.5° |
| N11 | C10 | C9 | 110.4° | 109.5° |
| C10 | N11 | C14 | 119.4° | 111.0° |
| N11 | C10 | H4 | 109.3° | 109.5° |
| N11 | C10 | H5 | 109.2° | 109.5° |
| C9 | C10 | H4 | 109.2° | 109.5° |
| C9 | C10 | H5 | 109.2° | 109.4° |
| C10 | C9 | H16 | 108.8° | 109.5° |
| C10 | C9 | H17 | 108.8° | 109.5° |
| N11 | C14 | C19 | 121.1° | 120.9° |
| N16 | C17 | N18 | 123.7° | 122.0° |
| N16 | C17 | H9 | 118.1° | 119.0° |
| C14 | C19 | N18 | 118.7° | 118.7° |
| C14 | C19 | C20 | 124.5° | 120.6° |
| C17 | N18 | C19 | 118.9° | 120.8° |
| N18 | C17 | H9 | 118.1° | 119.0° |
| N18 | C19 | C20 | 116.7° | 120.6° |
| C19 | C20 | C26 | 120.0° | 120.1° |
| C19 | C20 | C21 | 119.4° | 120.1° |
| C20 | C26 | C25 | 118.1° | 119.9° |
| C26 | C20 | C21 | 120.5° | 119.8° |
| C20 | C26 | H12 | 120.9° | 120.1° |
| C26 | C25 | C23 | 120.0° | 120.1° |
| C25 | C26 | H12 | 120.9° | 120.0° |
| C26 | C25 | H20 | 120.0° | 119.9° |
| C20 | C21 | C22 | 119.3° | 119.9° |
| C20 | C21 | H10 | 120.3° | 120.0° |
| C25 | C23 | C22 | 123.9° | 120.2° |
| C25 | C23 | F24 | 118.2° | 119.9° |
| C23 | C25 | H20 | 120.0° | 119.9° |
| C21 | C22 | C23 | 117.8° | 120.1° |
| C22 | C21 | H10 | 120.4° | 120.1° |
| C21 | C22 | H11 | 121.1° | 119.9° |
| C22 | C23 | F24 | 117.8° | 119.9° |
| C23 | C22 | H11 | 121.1° | 119.9° |
| H1 | C5 | H2 | 109.5° | 113.0° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 113.0° |
| H16 | C9 | H17 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C5 | C3 | 116.0° | 114.3° |
| F1 | C2 | C5 | H13 | 128.9° | 131.3° |
| F1 | C2 | C5 | N4 | 113.4° | 90.7° |
| F1 | C2 | C3 | H13 | 135.6° | 131.3° |
| F1 | C2 | C3 | N4 | 107.5° | 90.7° |
| F1 | C2 | C5 | H1 | 2.1° | 23.6° |
| F1 | C2 | C5 | H2 | 131.1° | 155.0° |
| F1 | C2 | C3 | H14 | 136.3° | 155.0° |
| F1 | C2 | C3 | H15 | 8.8° | 23.7° |
| C2 | C5 | N4 | H1 | 115.5° | 114.3° |
| C2 | C5 | N4 | H2 | 115.4° | 114.3° |
| C5 | C2 | C3 | H13 | 114.2° | 114.4° |
| C2 | C5 | N4 | C3 | 2.7° | 24.6° |
| C2 | C5 | N4 | C6 | 163.4° | 155.4° |
| C2 | C5 | H1 | H2 | 131.9° | 131.7° |
| C5 | C2 | C3 | H14 | 113.6° | 90.7° |
| C5 | C2 | C3 | H15 | 118.9° | 138.0° |
| C5 | N4 | C6 | C8 | 12.2° | 4.9° |
| C5 | N4 | C3 | C6 | 167.6° | 180.0° |
| C5 | N4 | C6 | O7 | 173.9° | 175.1° |
| N4 | C5 | H1 | H2 | 131.9° | 131.8° |
| N4 | C5 | C2 | H13 | 117.7° | 138.1° |
| C5 | N4 | C3 | H14 | 113.4° | 89.6° |
| C5 | N4 | C3 | H15 | 119.1° | 139.0° |
| C2 | C3 | N4 | H14 | 116.2° | 114.2° |
| C2 | C3 | N4 | H15 | 116.3° | 114.4° |
| C2 | C3 | N4 | C6 | 164.7° | 155.4° |
| C3 | C2 | C5 | H1 | 118.1° | 137.9° |
| C3 | C2 | C5 | H2 | 112.9° | 90.8° |
| C2 | C3 | H14 | H15 | 129.9° | 131.7° |
| C13 | C12 | N11 | H18 | 120.1° | 120.1° |
| C13 | C12 | N11 | H19 | 120.1° | 120.0° |
| C12 | C13 | C8 | H6 | 120.3° | 120.0° |
| C12 | C13 | C8 | H7 | 120.3° | 119.9° |
| C12 | C13 | C8 | C6 | 175.3° | 177.6° |
| C12 | C13 | C8 | C9 | 55.3° | 57.7° |
| C13 | C12 | N11 | C10 | 57.9° | 61.7° |
| C13 | C12 | N11 | C14 | 161.8° | 174.1° |
| C12 | C13 | C8 | H3 | 63.6° | 62.2° |
| C12 | C13 | H6 | H7 | 119.1° | 120.1° |
| C13 | C12 | H18 | H19 | 119.6° | 120.0° |
| N11 | C12 | C13 | C8 | 57.1° | 59.2° |
| C12 | N11 | C14 | C15 | 121.5° | 64.3° |
| C12 | N11 | C10 | C14 | 137.9° | 124.1° |
| C12 | N11 | C10 | C9 | 57.2° | 61.7° |
| C12 | N11 | C14 | C19 | 57.4° | 115.8° |
| C12 | N11 | C10 | H4 | 177.4° | 58.3° |
| C12 | N11 | C10 | H5 | 62.9° | 178.3° |
| N11 | C12 | C13 | H6 | 177.4° | 60.8° |
| N11 | C12 | C13 | H7 | 63.2° | 179.1° |
| N11 | C12 | H18 | H19 | 119.6° | 120.0° |
| C13 | C8 | C6 | C9 | 119.1° | 119.6° |
| C13 | C8 | C6 | H3 | 120.9° | 120.2° |
| C13 | C8 | C9 | H3 | 118.9° | 119.9° |
| C13 | C8 | C6 | N4 | 168.4° | 146.8° |
| C13 | C8 | C6 | O7 | 17.7° | 33.2° |
| C13 | C8 | C9 | C10 | 54.9° | 57.7° |
| C8 | C13 | H6 | H7 | 119.1° | 120.1° |
| C13 | C8 | C9 | H16 | 175.3° | 177.6° |
| C13 | C8 | C9 | H17 | 65.5° | 62.3° |
| C8 | C13 | C12 | H18 | 177.2° | 179.3° |
| C8 | C13 | C12 | H19 | 63.1° | 60.8° |
| C6 | C8 | C9 | H3 | 120.2° | 120.2° |
| C8 | C6 | N4 | C3 | 174.7° | 175.1° |
| C8 | C6 | N4 | O7 | 173.9° | 180.0° |
| C6 | C8 | C9 | C10 | 175.8° | 177.6° |
| C6 | C8 | C13 | H6 | 64.4° | 57.6° |
| C6 | C8 | C13 | H7 | 55.0° | 62.5° |
| C6 | C8 | C9 | H16 | 63.8° | 62.5° |
| C6 | C8 | C9 | H17 | 55.4° | 57.6° |
| C9 | C8 | C6 | N4 | 72.5° | 93.6° |
| C9 | C8 | C6 | O7 | 101.4° | 86.4° |
| C8 | C9 | C10 | N11 | 56.2° | 59.2° |
| C8 | C9 | C10 | H16 | 120.4° | 119.9° |
| C8 | C9 | C10 | H17 | 120.4° | 120.0° |
| C8 | C9 | C10 | H4 | 176.4° | 60.9° |
| C8 | C9 | C10 | H5 | 63.9° | 179.2° |
| C9 | C8 | C13 | H6 | 175.6° | 62.3° |
| C9 | C8 | C13 | H7 | 65.0° | 177.6° |
| C8 | C9 | H16 | H17 | 118.8° | 120.1° |
| C3 | N4 | C6 | O7 | 11.4° | 4.9° |
| C3 | N4 | C5 | H1 | 118.2° | 138.9° |
| C3 | N4 | C5 | H2 | 112.7° | 89.7° |
| N4 | C3 | C2 | H13 | 116.9° | 138.0° |
| N4 | C3 | H14 | H15 | 130.0° | 131.8° |
| C6 | N4 | C5 | H1 | 47.9° | 41.1° |
| C6 | N4 | C5 | H2 | 81.2° | 90.3° |
| N4 | C6 | C8 | H3 | 47.5° | 26.6° |
| C6 | N4 | C3 | H14 | 79.0° | 90.4° |
| C6 | N4 | C3 | H15 | 48.5° | 41.0° |
| O7 | C6 | C8 | H3 | 138.6° | 153.4° |
| N16 | C15 | C14 | H8 | 180.0° | 179.6° |
| N16 | C15 | C14 | N11 | 176.7° | 180.0° |
| N16 | C15 | C14 | C19 | 2.2° | 0.1° |
| C15 | N16 | C17 | N18 | 3.9° | 0.0° |
| C15 | N16 | C17 | H9 | 176.1° | 180.0° |
| C15 | C14 | N11 | C10 | 16.0° | 60.0° |
| C15 | C14 | N11 | C19 | 178.9° | 180.0° |
| C14 | C15 | N16 | C17 | 2.6° | 0.1° |
| C15 | C14 | C19 | N18 | 5.8° | 0.1° |
| C15 | C14 | C19 | C20 | 169.7° | 180.0° |
| N11 | C10 | C9 | H4 | 120.2° | 120.0° |
| N11 | C10 | C9 | H5 | 120.1° | 120.0° |
| C10 | N11 | C14 | C19 | 165.1° | 120.0° |
| N11 | C10 | H4 | H5 | 119.6° | 120.0° |
| N11 | C10 | C9 | H16 | 176.6° | 179.1° |
| N11 | C10 | C9 | H17 | 64.2° | 60.8° |
| C10 | N11 | C12 | H18 | 178.1° | 178.2° |
| C10 | N11 | C12 | H19 | 62.2° | 58.2° |
| C9 | C10 | N11 | C14 | 164.9° | 174.1° |
| C10 | C9 | C8 | H3 | 64.0° | 62.3° |
| C9 | C10 | H4 | H5 | 119.6° | 119.9° |
| C10 | C9 | H16 | H17 | 118.8° | 120.1° |
| N11 | C14 | C19 | N18 | 173.1° | 180.0° |
| N11 | C14 | C19 | C20 | 11.4° | 0.0° |
| C14 | N11 | C10 | H4 | 44.8° | 65.8° |
| C14 | N11 | C10 | H5 | 75.0° | 54.1° |
| N11 | C14 | C15 | H8 | 3.2° | 0.3° |
| C14 | N11 | C12 | H18 | 41.7° | 54.1° |
| C14 | N11 | C12 | H19 | 78.0° | 65.9° |
| N16 | C17 | N18 | H9 | 180.0° | 180.0° |
| N16 | C17 | N18 | C19 | 0.2° | 0.0° |
| C17 | N16 | C15 | H8 | 177.4° | 179.7° |
| C14 | C19 | N18 | C17 | 4.7° | 0.1° |
| C14 | C19 | N18 | C20 | 175.8° | 179.9° |
| C14 | C19 | C20 | C26 | 140.3° | 35.4° |
| C14 | C19 | C20 | C21 | 36.9° | 145.0° |
| C19 | C14 | C15 | H8 | 177.9° | 179.7° |
| C17 | N18 | C19 | C20 | 171.1° | 180.0° |
| N18 | C19 | C20 | C26 | 44.2° | 144.7° |
| N18 | C19 | C20 | C21 | 138.6° | 35.0° |
| C19 | N18 | C17 | H9 | 179.8° | 180.0° |
| C19 | C20 | C26 | C21 | 177.2° | 179.7° |
| C19 | C20 | C26 | C25 | 177.2° | 179.7° |
| C19 | C20 | C21 | C22 | 179.9° | 179.7° |
| C19 | C20 | C21 | H10 | 0.1° | 0.4° |
| C19 | C20 | C26 | H12 | 2.8° | 0.3° |
| C20 | C26 | C25 | H12 | 180.0° | 180.0° |
| C20 | C26 | C25 | C23 | 7.3° | 0.0° |
| C26 | C20 | C21 | C22 | 2.9° | 0.0° |
| C26 | C20 | C21 | H10 | 177.1° | 180.0° |
| C20 | C26 | C25 | H20 | 172.7° | 180.0° |
| C25 | C26 | C20 | C21 | 5.6° | 0.0° |
| C26 | C25 | C23 | H20 | 180.0° | 180.0° |
| C26 | C25 | C23 | C22 | 6.6° | 0.0° |
| C26 | C25 | C23 | F24 | 177.3° | 180.0° |
| C20 | C21 | C22 | H10 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.8° | 0.1° |
| C20 | C21 | C22 | H11 | 178.2° | 180.0° |
| C21 | C20 | C26 | H12 | 174.4° | 180.0° |
| C25 | C23 | C22 | C21 | 3.6° | 0.1° |
| C25 | C23 | C22 | F24 | 176.1° | 179.9° |
| C25 | C23 | C22 | H11 | 176.3° | 180.0° |
| C23 | C25 | C26 | H12 | 172.7° | 180.0° |
| C21 | C22 | C23 | H11 | 180.0° | 179.9° |
| C21 | C22 | C23 | F24 | 179.7° | 180.0° |
| C23 | C22 | C21 | H10 | 178.2° | 180.0° |
| C22 | C23 | C25 | H20 | 173.4° | 180.0° |
| F24 | C23 | C22 | H11 | 0.2° | 0.1° |
| F24 | C23 | C25 | H20 | 2.7° | 0.0° |
| H1 | C5 | C2 | H13 | 126.9° | 107.6° |
| H2 | C5 | C2 | H13 | 2.2° | 23.7° |
| H3 | C8 | C13 | H6 | 56.7° | 177.8° |
| H3 | C8 | C13 | H7 | 176.1° | 57.7° |
| H3 | C8 | C9 | H16 | 56.4° | 57.7° |
| H3 | C8 | C9 | H17 | 175.6° | 177.8° |
| H4 | C10 | C9 | H16 | 63.2° | 59.1° |
| H4 | C10 | C9 | H17 | 56.0° | 179.2° |
| H5 | C10 | C9 | H16 | 56.5° | 60.9° |
| H5 | C10 | C9 | H17 | 175.7° | 59.2° |
| H6 | C13 | C12 | H18 | 62.5° | 59.2° |
| H6 | C13 | C12 | H19 | 57.3° | 179.2° |
| H7 | C13 | C12 | H18 | 56.9° | 60.8° |
| H7 | C13 | C12 | H19 | 176.7° | 59.1° |
| H10 | C21 | C22 | H11 | 1.8° | 0.1° |
| H12 | C26 | C25 | H20 | 7.3° | 0.0° |
| H13 | C2 | C3 | H14 | 0.6° | 23.7° |
| H13 | C2 | C3 | H15 | 126.9° | 107.6° |
