0TB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.51Å | 1.48Å | |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| N7 | C2 | sing | 1.38Å | 1.40Å | |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C11 | sing | 1.41Å | 1.46Å | |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C13 | doub | 1.37Å | 1.33Å | |
| C4 | N9 | sing | 1.37Å | 1.43Å | |
| C20 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | N10 | sing | 1.49Å | 1.46Å | |
| C23 | C24 | sing | 1.54Å | 1.50Å | |
| C13 | C12 | sing | 1.46Å | 1.50Å | |
| C13 | C15 | sing | 1.48Å | 1.47Å | |
| N9 | N10 | sing | 1.37Å | 1.41Å | |
| N9 | C12 | sing | 1.35Å | 1.41Å | |
| N19 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C26 | sing | 1.49Å | 1.46Å | |
| C12 | O14 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.54Å | 1.49Å | |
| C22 | O21 | sing | 1.43Å | 1.41Å | |
| C18 | O21 | sing | 1.36Å | 1.39Å | |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.54Å | 1.50Å | |
| C17 | F27 | sing | 1.35Å | 1.35Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C6 | N1 | 115.9° | 120.7° |
| C8 | C6 | C5 | 121.0° | 120.7° |
| C6 | C8 | H1 | 109.5° | 109.5° |
| C6 | C8 | H2 | 109.5° | 109.4° |
| C6 | C8 | H3 | 109.5° | 109.5° |
| C6 | N1 | C2 | 116.0° | 121.2° |
| N1 | C6 | C5 | 123.1° | 118.6° |
| N1 | C2 | N7 | 117.1° | 118.8° |
| N1 | C2 | N3 | 124.9° | 122.5° |
| N7 | C2 | N3 | 118.0° | 118.7° |
| C2 | N7 | H12 | 109.5° | 120.0° |
| C2 | N7 | H13 | 109.5° | 120.0° |
| C6 | C5 | C11 | 121.3° | 121.2° |
| C6 | C5 | C4 | 117.4° | 118.6° |
| C2 | N3 | C4 | 118.0° | 120.5° |
| C11 | C5 | C4 | 121.2° | 120.2° |
| C5 | C11 | C13 | 121.4° | 119.0° |
| C5 | C11 | H14 | 119.3° | 120.5° |
| C5 | C4 | N3 | 120.6° | 118.7° |
| C5 | C4 | N9 | 118.6° | 120.4° |
| N3 | C4 | N9 | 120.8° | 120.9° |
| C11 | C13 | C12 | 119.1° | 119.4° |
| C11 | C13 | C15 | 120.5° | 120.3° |
| C13 | C11 | H14 | 119.3° | 120.5° |
| C4 | N9 | N10 | 117.0° | 119.7° |
| C4 | N9 | C12 | 121.2° | 120.6° |
| N19 | C20 | C15 | 125.6° | 120.7° |
| C20 | N19 | C18 | 114.6° | 121.8° |
| N19 | C20 | H4 | 117.2° | 119.6° |
| C20 | C15 | C13 | 124.2° | 120.5° |
| C20 | C15 | C16 | 117.7° | 119.0° |
| C15 | C20 | H4 | 117.2° | 119.7° |
| N10 | C23 | C24 | 106.8° | 104.6° |
| C23 | N10 | N9 | 114.1° | 111.0° |
| C23 | N10 | C26 | 110.2° | 104.2° |
| N10 | C23 | H16 | 110.1° | 110.4° |
| N10 | C23 | H17 | 110.1° | 110.4° |
| C23 | C24 | C25 | 106.9° | 105.0° |
| C23 | C24 | H8 | 110.1° | 110.3° |
| C23 | C24 | H9 | 110.1° | 110.4° |
| C24 | C23 | H16 | 110.1° | 110.4° |
| C24 | C23 | H17 | 110.1° | 110.4° |
| C12 | C13 | C15 | 120.4° | 120.2° |
| C13 | C12 | N9 | 118.3° | 120.3° |
| C13 | C12 | O14 | 117.8° | 119.8° |
| C13 | C15 | C16 | 118.1° | 120.4° |
| N10 | N9 | C12 | 121.7° | 119.6° |
| N9 | N10 | C26 | 116.0° | 111.0° |
| N9 | C12 | O14 | 123.9° | 119.9° |
| N19 | C18 | O21 | 124.1° | 119.6° |
| N19 | C18 | C17 | 124.2° | 120.9° |
| N10 | C26 | C25 | 106.9° | 104.6° |
| N10 | C26 | H10 | 110.1° | 110.4° |
| N10 | C26 | H11 | 110.1° | 110.5° |
| C15 | C16 | C17 | 118.3° | 118.3° |
| C15 | C16 | H15 | 120.8° | 120.8° |
| C24 | C25 | C26 | 107.8° | 105.1° |
| C25 | C24 | H8 | 110.1° | 110.3° |
| C25 | C24 | H9 | 110.1° | 110.3° |
| C24 | C25 | H18 | 109.9° | 110.3° |
| C24 | C25 | H19 | 109.9° | 110.3° |
| C22 | O21 | C18 | 108.2° | 117.0° |
| O21 | C22 | H5 | 109.5° | 109.4° |
| O21 | C22 | H6 | 109.5° | 109.5° |
| O21 | C22 | H7 | 109.4° | 109.5° |
| O21 | C18 | C17 | 111.7° | 119.5° |
| C18 | C17 | C16 | 119.5° | 119.2° |
| C18 | C17 | F27 | 118.8° | 120.4° |
| C16 | C17 | F27 | 121.6° | 120.4° |
| C17 | C16 | H15 | 120.8° | 120.8° |
| C25 | C26 | H10 | 110.1° | 110.4° |
| C25 | C26 | H11 | 110.1° | 110.4° |
| C26 | C25 | H18 | 109.9° | 110.3° |
| C26 | C25 | H19 | 109.9° | 110.4° |
| H1 | C8 | H2 | 109.5° | 109.4° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 110.3° |
| H10 | C26 | H11 | 109.5° | 110.3° |
| H12 | N7 | H13 | 109.5° | 120.0° |
| H16 | C23 | H17 | 109.4° | 110.5° |
| H18 | C25 | H19 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C6 | N1 | C5 | 179.5° | 180.0° |
| C8 | C6 | N1 | C2 | 179.8° | 179.9° |
| C8 | C6 | C5 | C11 | 3.1° | 0.0° |
| C8 | C6 | C5 | C4 | 179.0° | 180.0° |
| C6 | C8 | H1 | H2 | 120.0° | 120.0° |
| C6 | C8 | H1 | H3 | 120.0° | 120.1° |
| C6 | C8 | H2 | H3 | 120.0° | 119.9° |
| C6 | N1 | C2 | N7 | 179.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.5° | 0.1° |
| N1 | C6 | C5 | C11 | 177.5° | 180.0° |
| N1 | C6 | C5 | C4 | 1.6° | 0.0° |
| N1 | C6 | C8 | H1 | 0.0° | 90.0° |
| N1 | C6 | C8 | H2 | 120.0° | 150.0° |
| N1 | C6 | C8 | H3 | 120.0° | 30.1° |
| N1 | C2 | N7 | N3 | 179.5° | 179.9° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.1° |
| N1 | C2 | N7 | H12 | 0.0° | 0.1° |
| N1 | C2 | N7 | H13 | 120.0° | 180.0° |
| N7 | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | N7 | H12 | H13 | 120.0° | 180.0° |
| C6 | C5 | C11 | C4 | 175.8° | 180.0° |
| C6 | C5 | C4 | N3 | 2.1° | 0.0° |
| C6 | C5 | C11 | C13 | 178.4° | 180.0° |
| C6 | C5 | C4 | N9 | 179.7° | 180.0° |
| C5 | C6 | C8 | H1 | 179.5° | 90.0° |
| C5 | C6 | C8 | H2 | 60.5° | 30.0° |
| C5 | C6 | C8 | H3 | 59.5° | 149.9° |
| C6 | C5 | C11 | H14 | 1.7° | 0.1° |
| C2 | N3 | C4 | C5 | 1.4° | 0.1° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| N3 | C2 | N7 | H12 | 179.5° | 180.0° |
| N3 | C2 | N7 | H13 | 59.5° | 0.0° |
| C11 | C5 | C4 | N3 | 178.0° | 180.0° |
| C5 | C11 | C13 | H14 | 180.0° | 180.0° |
| C11 | C5 | C4 | N9 | 3.8° | 0.1° |
| C5 | C11 | C13 | C12 | 1.5° | 0.1° |
| C5 | C11 | C13 | C15 | 176.1° | 179.9° |
| C5 | C4 | N3 | N9 | 178.2° | 179.9° |
| C4 | C5 | C11 | C13 | 2.6° | 0.0° |
| C5 | C4 | N9 | N10 | 175.5° | 180.0° |
| C5 | C4 | N9 | C12 | 1.0° | 0.0° |
| C4 | C5 | C11 | H14 | 177.4° | 180.0° |
| N3 | C4 | N9 | N10 | 2.7° | 0.1° |
| N3 | C4 | N9 | C12 | 179.2° | 180.0° |
| C11 | C13 | C15 | C20 | 42.5° | 114.5° |
| C11 | C13 | C12 | C15 | 177.6° | 179.8° |
| C11 | C13 | C12 | N9 | 4.2° | 0.2° |
| C11 | C13 | C12 | O14 | 176.0° | 179.9° |
| C11 | C13 | C15 | C16 | 136.8° | 65.2° |
| C4 | N9 | N10 | C23 | 107.7° | 124.6° |
| C4 | N9 | C12 | C13 | 3.0° | 0.1° |
| C4 | N9 | N10 | C12 | 176.5° | 180.0° |
| C4 | N9 | N10 | C26 | 122.5° | 120.0° |
| C4 | N9 | C12 | O14 | 177.3° | 180.0° |
| N19 | C20 | C15 | H4 | 180.0° | 179.9° |
| N19 | C20 | C15 | C13 | 179.4° | 180.0° |
| N19 | C20 | C15 | C16 | 1.3° | 0.3° |
| C20 | N19 | C18 | O21 | 178.3° | 180.0° |
| C20 | N19 | C18 | C17 | 0.3° | 0.2° |
| C20 | C15 | C13 | C12 | 140.0° | 65.3° |
| C20 | C15 | C13 | C16 | 179.3° | 179.7° |
| C15 | C20 | N19 | C18 | 0.4° | 0.1° |
| C20 | C15 | C16 | C17 | 2.0° | 0.3° |
| C20 | C15 | C16 | H15 | 177.9° | 179.6° |
| N10 | C23 | C24 | H16 | 119.6° | 118.8° |
| N10 | C23 | C24 | H17 | 119.6° | 118.7° |
| C23 | N10 | N9 | C26 | 129.7° | 115.4° |
| C23 | N10 | N9 | C12 | 68.7° | 55.4° |
| N10 | C23 | C24 | C25 | 11.8° | 23.9° |
| C23 | N10 | C26 | C25 | 5.8° | 39.5° |
| N10 | C23 | C24 | H8 | 131.4° | 95.0° |
| N10 | C23 | C24 | H9 | 107.7° | 142.8° |
| C23 | N10 | C26 | H10 | 125.4° | 79.3° |
| C23 | N10 | C26 | H11 | 113.8° | 158.3° |
| N10 | C23 | H16 | H17 | 121.2° | 122.4° |
| C24 | C23 | N10 | N9 | 121.5° | 159.1° |
| C24 | C23 | N10 | C26 | 11.0° | 39.5° |
| C23 | C24 | C25 | H8 | 119.6° | 118.9° |
| C23 | C24 | C25 | H9 | 119.6° | 119.0° |
| C23 | C24 | C25 | C26 | 8.4° | 0.0° |
| C23 | C24 | H8 | H9 | 121.2° | 122.2° |
| C24 | C23 | H16 | H17 | 121.2° | 122.4° |
| C23 | C24 | C25 | H18 | 111.3° | 118.9° |
| C23 | C24 | C25 | H19 | 128.2° | 118.9° |
| C13 | C12 | N9 | N10 | 179.3° | 179.9° |
| C13 | C12 | N9 | O14 | 179.8° | 179.9° |
| C12 | C13 | C15 | C16 | 40.8° | 115.0° |
| C12 | C13 | C11 | H14 | 178.5° | 179.9° |
| C15 | C13 | C12 | N9 | 173.4° | 180.0° |
| C15 | C13 | C12 | O14 | 6.4° | 0.2° |
| C13 | C15 | C16 | C17 | 178.6° | 180.0° |
| C13 | C15 | C20 | H4 | 0.6° | 0.1° |
| C15 | C13 | C11 | H14 | 3.9° | 0.1° |
| C13 | C15 | C16 | H15 | 1.4° | 0.1° |
| N10 | N9 | C12 | O14 | 1.0° | 0.0° |
| N9 | N10 | C26 | C25 | 125.8° | 159.0° |
| N9 | N10 | C26 | H10 | 6.2° | 40.3° |
| N9 | N10 | C26 | H11 | 114.6° | 82.1° |
| N9 | N10 | C23 | H16 | 118.9° | 40.3° |
| N9 | N10 | C23 | H17 | 1.9° | 82.2° |
| C12 | N9 | N10 | C26 | 61.0° | 60.0° |
| N19 | C18 | O21 | C22 | 29.3° | 0.3° |
| N19 | C18 | O21 | C17 | 178.2° | 179.7° |
| N19 | C18 | C17 | C16 | 1.1° | 0.3° |
| N19 | C18 | C17 | F27 | 178.4° | 179.7° |
| C18 | N19 | C20 | H4 | 179.6° | 180.0° |
| N10 | C26 | C25 | C24 | 1.8° | 23.8° |
| N10 | C26 | C25 | H10 | 119.6° | 118.8° |
| N10 | C26 | C25 | H11 | 119.6° | 118.9° |
| N10 | C26 | H10 | H11 | 121.2° | 122.5° |
| C26 | N10 | C23 | H16 | 108.5° | 79.3° |
| C26 | N10 | C23 | H17 | 130.6° | 158.2° |
| N10 | C26 | C25 | H18 | 117.9° | 95.0° |
| N10 | C26 | C25 | H19 | 121.5° | 142.7° |
| C15 | C16 | C17 | C18 | 2.0° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | F27 | 179.2° | 179.9° |
| C16 | C15 | C20 | H4 | 178.7° | 179.7° |
| C24 | C25 | C26 | H18 | 119.7° | 118.9° |
| C24 | C25 | C26 | H19 | 119.7° | 118.9° |
| C25 | C24 | H8 | H9 | 121.2° | 122.1° |
| C24 | C25 | C26 | H10 | 117.8° | 94.9° |
| C24 | C25 | C26 | H11 | 121.4° | 142.8° |
| C25 | C24 | C23 | H16 | 107.8° | 94.9° |
| C25 | C24 | C23 | H17 | 131.4° | 142.6° |
| C24 | C25 | H18 | H19 | 120.8° | 122.2° |
| C22 | O21 | C18 | C17 | 152.5° | 180.0° |
| O21 | C22 | H5 | H6 | 120.0° | 120.0° |
| O21 | C22 | H5 | H7 | 120.0° | 120.0° |
| O21 | C22 | H6 | H7 | 120.0° | 120.0° |
| O21 | C18 | C17 | C16 | 179.4° | 180.0° |
| O21 | C18 | C17 | F27 | 3.4° | 0.0° |
| C18 | O21 | C22 | H5 | 180.0° | 60.1° |
| C18 | O21 | C22 | H6 | 60.0° | 60.0° |
| C18 | O21 | C22 | H7 | 60.0° | 180.0° |
| C18 | C17 | C16 | F27 | 177.2° | 180.0° |
| C18 | C17 | C16 | H15 | 178.0° | 179.9° |
| C26 | C25 | C24 | H8 | 128.0° | 118.9° |
| C26 | C25 | C24 | H9 | 111.2° | 119.0° |
| C25 | C26 | H10 | H11 | 121.2° | 122.3° |
| C26 | C25 | H18 | H19 | 120.8° | 122.2° |
| F27 | C17 | C16 | H15 | 0.8° | 0.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H8 | C24 | C23 | H16 | 11.8° | 146.2° |
| H8 | C24 | C23 | H17 | 109.0° | 23.7° |
| H8 | C24 | C25 | H18 | 8.3° | 0.0° |
| H8 | C24 | C25 | H19 | 112.2° | 122.2° |
| H9 | C24 | C23 | H16 | 132.7° | 24.0° |
| H9 | C24 | C23 | H17 | 11.9° | 98.5° |
| H9 | C24 | C25 | H18 | 129.1° | 122.2° |
| H9 | C24 | C25 | H19 | 8.6° | 0.1° |
| H10 | C26 | C25 | H18 | 122.5° | 146.2° |
| H10 | C26 | C25 | H19 | 2.0° | 24.0° |
| H11 | C26 | C25 | H18 | 1.7° | 23.9° |
| H11 | C26 | C25 | H19 | 118.9° | 98.3° |
