A1CDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C26 | sing | 1.47Å | 1.47Å | |
| N27 | C25 | sing | 1.47Å | 1.47Å | |
| C26 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | N21 | sing | 1.47Å | 1.46Å | |
| C25 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | N21 | sing | 1.47Å | 1.46Å | |
| N21 | C19 | sing | 1.38Å | 1.38Å | |
| C19 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C22 | C20 | doub | 1.35Å | 1.34Å | Aromatic |
| F1 | C2 | sing | 1.40Å | 1.38Å | |
| F3 | C2 | sing | 1.40Å | 1.41Å | |
| C2 | C4 | sing | 1.51Å | 1.50Å | |
| N16 | C14 | sing | 1.33Å | 1.32Å | Aromatic |
| C20 | N17 | sing | 1.37Å | 1.35Å | Aromatic |
| C14 | N17 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.26Å | Aromatic |
| C4 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | N7 | sing | 1.40Å | 1.36Å | Aromatic |
| N8 | C6 | sing | 1.41Å | 1.41Å | |
| N8 | C11 | sing | 1.35Å | 1.31Å | |
| C6 | C9 | doub | 1.36Å | 1.34Å | Aromatic |
| C13 | C11 | sing | 1.46Å | 1.45Å | |
| C13 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| N18 | C15 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.22Å | |
| N7 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.47Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| N27 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | N27 | C25 | 112.7° | 111.3° |
| N27 | C26 | C24 | 109.2° | 109.4° |
| N27 | C26 | H9 | 109.5° | 109.5° |
| N27 | C26 | H10 | 109.6° | 109.5° |
| C26 | N27 | H18 | 108.6° | 111.0° |
| N27 | C25 | C23 | 110.8° | 109.3° |
| N27 | C25 | H16 | 109.1° | 109.5° |
| N27 | C25 | H17 | 109.1° | 109.5° |
| C25 | N27 | H18 | 108.7° | 111.0° |
| C26 | C24 | N21 | 105.4° | 108.5° |
| C26 | C24 | H7 | 110.5° | 109.7° |
| C26 | C24 | H8 | 110.5° | 109.8° |
| C24 | C26 | H9 | 109.5° | 109.5° |
| C24 | C26 | H10 | 109.5° | 109.5° |
| C24 | N21 | C23 | 113.0° | 118.2° |
| C24 | N21 | C19 | 123.9° | 120.8° |
| N21 | C24 | H7 | 110.5° | 109.6° |
| N21 | C24 | H8 | 110.5° | 109.7° |
| C25 | C23 | N21 | 106.7° | 108.5° |
| C25 | C23 | H14 | 110.2° | 109.6° |
| C25 | C23 | H15 | 110.2° | 109.8° |
| C23 | C25 | H16 | 109.1° | 109.5° |
| C23 | C25 | H17 | 109.2° | 109.5° |
| C23 | N21 | C19 | 122.7° | 120.9° |
| N21 | C23 | H14 | 110.2° | 109.6° |
| N21 | C23 | H15 | 110.1° | 109.6° |
| N21 | C19 | C22 | 120.0° | 120.0° |
| N21 | C19 | N16 | 120.4° | 120.1° |
| C22 | C19 | N16 | 119.6° | 119.9° |
| C19 | C22 | C20 | 119.7° | 119.3° |
| C19 | C22 | H6 | 120.1° | 120.4° |
| C19 | N16 | C14 | 121.1° | 120.7° |
| C22 | C20 | N17 | 118.2° | 119.3° |
| C22 | C20 | H5 | 120.9° | 120.3° |
| C20 | C22 | H6 | 120.2° | 120.4° |
| F1 | C2 | F3 | 112.4° | 109.5° |
| F1 | C2 | C4 | 110.0° | 109.5° |
| F1 | C2 | H11 | 108.9° | 109.4° |
| F3 | C2 | C4 | 109.6° | 109.5° |
| F3 | C2 | H11 | 108.5° | 109.5° |
| C2 | C4 | N5 | 117.7° | 125.8° |
| C2 | C4 | C6 | 133.0° | 125.8° |
| C4 | C2 | H11 | 107.3° | 109.5° |
| N16 | C14 | N17 | 119.4° | 120.9° |
| N16 | C14 | C13 | 133.6° | 132.4° |
| C20 | N17 | C14 | 122.0° | 119.9° |
| C20 | N17 | N18 | 129.1° | 132.0° |
| N17 | C20 | H5 | 120.9° | 120.4° |
| N17 | C14 | C13 | 107.0° | 106.7° |
| C14 | N17 | N18 | 108.9° | 108.1° |
| C14 | C13 | C11 | 129.6° | 126.6° |
| C14 | C13 | C15 | 105.8° | 106.9° |
| N17 | N18 | C15 | 108.3° | 109.6° |
| N5 | C4 | C6 | 109.1° | 108.3° |
| C4 | N5 | N7 | 107.7° | 108.4° |
| C4 | C6 | N8 | 123.9° | 126.1° |
| C4 | C6 | C9 | 107.8° | 107.8° |
| N5 | N7 | C9 | 110.2° | 107.9° |
| N5 | N7 | C10 | 119.8° | 126.0° |
| C6 | N8 | C11 | 125.8° | 120.0° |
| N8 | C6 | C9 | 128.1° | 126.1° |
| C6 | N8 | H12 | 117.1° | 120.0° |
| N8 | C11 | C13 | 116.9° | 120.0° |
| N8 | C11 | O12 | 120.8° | 119.9° |
| C11 | N8 | H12 | 117.2° | 120.0° |
| C6 | C9 | N7 | 105.2° | 107.6° |
| C6 | C9 | H13 | 127.4° | 126.2° |
| C11 | C13 | C15 | 124.5° | 126.5° |
| C13 | C11 | O12 | 122.2° | 120.0° |
| C13 | C15 | N18 | 110.0° | 108.7° |
| C13 | C15 | H4 | 125.0° | 125.7° |
| N18 | C15 | H4 | 125.0° | 125.6° |
| C9 | N7 | C10 | 130.0° | 126.1° |
| N7 | C9 | H13 | 127.4° | 126.3° |
| N7 | C10 | H1 | 109.5° | 109.5° |
| N7 | C10 | H2 | 109.5° | 109.5° |
| N7 | C10 | H3 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.6° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.6° |
| H16 | C25 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | N27 | C25 | H18 | 120.5° | 124.2° |
| N27 | C26 | C24 | H9 | 120.0° | 120.0° |
| N27 | C26 | C24 | H10 | 120.0° | 120.0° |
| N27 | C26 | C24 | N21 | 60.3° | 53.8° |
| C26 | N27 | C25 | C23 | 54.4° | 63.1° |
| N27 | C26 | C24 | H7 | 59.1° | 173.6° |
| N27 | C26 | C24 | H8 | 179.6° | 66.0° |
| N27 | C26 | H9 | H10 | 120.1° | 120.1° |
| C26 | N27 | C25 | H16 | 65.7° | 56.8° |
| C26 | N27 | C25 | H17 | 174.7° | 176.9° |
| C25 | N27 | C26 | C24 | 57.4° | 63.1° |
| N27 | C25 | C23 | H16 | 120.2° | 119.9° |
| N27 | C25 | C23 | H17 | 120.2° | 120.0° |
| N27 | C25 | C23 | N21 | 54.3° | 53.8° |
| C25 | N27 | C26 | H9 | 177.4° | 176.9° |
| C25 | N27 | C26 | H10 | 62.5° | 56.8° |
| N27 | C25 | C23 | H14 | 173.9° | 173.5° |
| N27 | C25 | C23 | H15 | 65.3° | 66.0° |
| N27 | C25 | H16 | H17 | 119.4° | 120.1° |
| C26 | C24 | N21 | H7 | 119.4° | 119.7° |
| C26 | C24 | N21 | H8 | 119.3° | 119.9° |
| C26 | C24 | N21 | C23 | 66.4° | 51.2° |
| C26 | C24 | N21 | C19 | 106.7° | 128.9° |
| C26 | C24 | H7 | H8 | 121.9° | 120.6° |
| C24 | C26 | H9 | H10 | 120.1° | 120.0° |
| C24 | C26 | N27 | H18 | 178.0° | 61.1° |
| C24 | N21 | C23 | C25 | 63.3° | 51.2° |
| C24 | N21 | C23 | C19 | 173.2° | 179.9° |
| C24 | N21 | C19 | C22 | 2.2° | 174.3° |
| C24 | N21 | C19 | N16 | 176.5° | 5.6° |
| N21 | C24 | H7 | H8 | 121.9° | 120.4° |
| N21 | C24 | C26 | H9 | 179.7° | 173.8° |
| N21 | C24 | C26 | H10 | 59.7° | 66.2° |
| C24 | N21 | C23 | H14 | 177.1° | 170.9° |
| C24 | N21 | C23 | H15 | 56.2° | 68.7° |
| C25 | C23 | N21 | H14 | 119.6° | 119.7° |
| C25 | C23 | N21 | H15 | 119.6° | 119.9° |
| C25 | C23 | N21 | C19 | 109.9° | 128.9° |
| C25 | C23 | H14 | H15 | 121.3° | 120.6° |
| C23 | C25 | H16 | H17 | 119.4° | 120.1° |
| C23 | C25 | N27 | H18 | 174.9° | 61.1° |
| C23 | N21 | C19 | C22 | 174.7° | 5.6° |
| C23 | N21 | C19 | N16 | 4.0° | 174.5° |
| C23 | N21 | C24 | H7 | 53.0° | 170.9° |
| C23 | N21 | C24 | H8 | 174.2° | 68.7° |
| N21 | C23 | H14 | H15 | 121.3° | 120.4° |
| N21 | C23 | C25 | H16 | 65.9° | 66.1° |
| N21 | C23 | C25 | H17 | 174.5° | 173.8° |
| N21 | C19 | C22 | N16 | 178.7° | 179.9° |
| N21 | C19 | C22 | C20 | 179.7° | 179.9° |
| N21 | C19 | N16 | C14 | 179.6° | 179.9° |
| N21 | C19 | C22 | H6 | 0.4° | 0.3° |
| C19 | N21 | C24 | H7 | 133.9° | 9.2° |
| C19 | N21 | C24 | H8 | 12.6° | 111.2° |
| C19 | N21 | C23 | H14 | 9.7° | 9.1° |
| C19 | N21 | C23 | H15 | 130.5° | 111.2° |
| C19 | C22 | C20 | H6 | 180.0° | 179.7° |
| C22 | C19 | N16 | C14 | 1.6° | 0.0° |
| C19 | C22 | C20 | N17 | 0.6° | 0.3° |
| C19 | C22 | C20 | H5 | 179.4° | 180.0° |
| N16 | C19 | C22 | C20 | 0.9° | 0.1° |
| C19 | N16 | C14 | N17 | 0.8° | 0.0° |
| C19 | N16 | C14 | C13 | 178.9° | 179.8° |
| N16 | C19 | C22 | H6 | 179.1° | 179.8° |
| C22 | C20 | N17 | H5 | 180.0° | 179.7° |
| C22 | C20 | N17 | C14 | 1.5° | 0.3° |
| C22 | C20 | N17 | N18 | 178.7° | 179.9° |
| F1 | C2 | F3 | C4 | 122.6° | 120.0° |
| F1 | C2 | F3 | H11 | 120.4° | 120.0° |
| F1 | C2 | C4 | H11 | 118.3° | 119.9° |
| F1 | C2 | C4 | N5 | 111.4° | 30.0° |
| F1 | C2 | C4 | C6 | 72.3° | 150.3° |
| F3 | C2 | C4 | H11 | 117.7° | 120.1° |
| F3 | C2 | C4 | N5 | 124.5° | 150.0° |
| F3 | C2 | C4 | C6 | 51.8° | 30.3° |
| C2 | C4 | N5 | C6 | 177.2° | 179.8° |
| C2 | C4 | N5 | N7 | 178.5° | 179.7° |
| C2 | C4 | C6 | N8 | 7.0° | 0.2° |
| C2 | C4 | C6 | C9 | 178.0° | 179.7° |
| N16 | C14 | N17 | C20 | 0.8° | 0.1° |
| N16 | C14 | N17 | C13 | 179.8° | 179.8° |
| N16 | C14 | N17 | N18 | 179.3° | 180.0° |
| N16 | C14 | C13 | C11 | 2.1° | 0.3° |
| N16 | C14 | C13 | C15 | 179.7° | 179.9° |
| C20 | N17 | C14 | N18 | 179.9° | 179.9° |
| C20 | N17 | C14 | C13 | 179.4° | 180.0° |
| C20 | N17 | N18 | C15 | 179.1° | 179.8° |
| N17 | C20 | C22 | H6 | 179.4° | 180.0° |
| N17 | C14 | C13 | C11 | 178.2° | 179.9° |
| N17 | C14 | C13 | C15 | 0.1° | 0.3° |
| C14 | N17 | N18 | C15 | 0.7° | 0.0° |
| C14 | N17 | C20 | H5 | 178.6° | 180.0° |
| C13 | C14 | N17 | N18 | 0.5° | 0.1° |
| C14 | C13 | C11 | N8 | 6.0° | 179.7° |
| C14 | C13 | C11 | C15 | 177.9° | 179.6° |
| C14 | C13 | C15 | N18 | 0.4° | 0.3° |
| C14 | C13 | C11 | O12 | 176.9° | 0.3° |
| C14 | C13 | C15 | H4 | 179.6° | 179.8° |
| N17 | N18 | C15 | C13 | 0.7° | 0.2° |
| N17 | N18 | C15 | H4 | 179.3° | 179.9° |
| N18 | N17 | C20 | H5 | 1.3° | 0.1° |
| N5 | C4 | C6 | N8 | 176.4° | 180.0° |
| N5 | C4 | C6 | C9 | 1.5° | 0.0° |
| C4 | N5 | N7 | C9 | 0.8° | 0.0° |
| C4 | N5 | N7 | C10 | 179.9° | 180.0° |
| N5 | C4 | C2 | H11 | 6.9° | 90.0° |
| C6 | C4 | N5 | N7 | 1.3° | 0.0° |
| C4 | C6 | N8 | C9 | 173.9° | 180.0° |
| C4 | C6 | N8 | C11 | 177.2° | 180.0° |
| C4 | C6 | C9 | N7 | 0.9° | 0.0° |
| C6 | C4 | C2 | H11 | 169.4° | 89.8° |
| C4 | C6 | N8 | H12 | 2.8° | 0.0° |
| C4 | C6 | C9 | H13 | 179.1° | 180.0° |
| N5 | N7 | C9 | C6 | 0.1° | 0.0° |
| N5 | N7 | C9 | C10 | 179.0° | 180.0° |
| N5 | N7 | C10 | H1 | 0.0° | 90.0° |
| N5 | N7 | C10 | H2 | 120.0° | 149.9° |
| N5 | N7 | C10 | H3 | 120.0° | 29.9° |
| N5 | N7 | C9 | H13 | 179.9° | 180.0° |
| C6 | N8 | C11 | H12 | 180.0° | 179.9° |
| C6 | N8 | C11 | C13 | 175.8° | 180.0° |
| C6 | N8 | C11 | O12 | 1.4° | 0.1° |
| N8 | C6 | C9 | N7 | 175.6° | 180.0° |
| N8 | C6 | C9 | H13 | 4.4° | 0.0° |
| C11 | N8 | C6 | C9 | 3.3° | 0.1° |
| N8 | C11 | C13 | O12 | 177.2° | 179.9° |
| N8 | C11 | C13 | C15 | 172.0° | 0.0° |
| C6 | C9 | N7 | H13 | 180.0° | 180.0° |
| C6 | C9 | N7 | C10 | 178.9° | 180.0° |
| C9 | C6 | N8 | H12 | 176.7° | 180.0° |
| C11 | C13 | C15 | N18 | 178.7° | 180.0° |
| C11 | C13 | C15 | H4 | 1.3° | 0.1° |
| C13 | C11 | N8 | H12 | 4.2° | 0.0° |
| C13 | C15 | N18 | H4 | 180.0° | 179.9° |
| C15 | C13 | C11 | O12 | 5.2° | 179.9° |
| O12 | C11 | N8 | H12 | 178.6° | 180.0° |
| C9 | N7 | C10 | H1 | 178.9° | 90.0° |
| C9 | N7 | C10 | H2 | 58.9° | 30.0° |
| C9 | N7 | C10 | H3 | 61.0° | 150.1° |
| N7 | C10 | H1 | H2 | 120.0° | 120.0° |
| N7 | C10 | H1 | H3 | 120.0° | 120.0° |
| N7 | C10 | H2 | H3 | 120.0° | 120.1° |
| C10 | N7 | C9 | H13 | 1.1° | 0.0° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H5 | C20 | C22 | H6 | 0.6° | 0.3° |
| H7 | C24 | C26 | H9 | 60.9° | 66.5° |
| H7 | C24 | C26 | H10 | 179.1° | 53.5° |
| H8 | C24 | C26 | H9 | 60.4° | 54.0° |
| H8 | C24 | C26 | H10 | 59.7° | 174.0° |
| H9 | C26 | N27 | H18 | 62.1° | 58.9° |
| H10 | C26 | N27 | H18 | 58.0° | 179.0° |
| H14 | C23 | C25 | H16 | 53.7° | 53.6° |
| H14 | C23 | C25 | H17 | 65.9° | 66.5° |
| H15 | C23 | C25 | H16 | 174.5° | 174.1° |
| H15 | C23 | C25 | H17 | 54.9° | 54.0° |
| H16 | C25 | N27 | H18 | 54.7° | 179.0° |
| H17 | C25 | N27 | H18 | 64.9° | 58.9° |
