D79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C16 | sing | 1.35Å | 1.38Å | |
| N20 | C23 | doub | 1.32Å | 1.34Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.35Å | Aromatic |
| N24 | C23 | sing | 1.34Å | 1.34Å | Aromatic |
| N24 | C25 | doub | 1.31Å | 1.35Å | Aromatic |
| C23 | C22 | sing | 1.47Å | 1.40Å | Aromatic |
| C16 | N19 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.37Å | 1.34Å | Aromatic |
| N19 | C18 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C4 | sing | 1.39Å | 1.48Å | Aromatic |
| C22 | C18 | doub | 1.41Å | 1.37Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.33Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | N17 | doub | 1.32Å | 1.29Å | Aromatic |
| C4 | C6 | sing | 1.51Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C3 | sing | 1.51Å | 1.46Å | |
| N2 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N7 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.48Å | |
| N7 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C8 | doub | 1.33Å | 1.31Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.34Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.48Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.29Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.48Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C27 | H2 | sing | 1.08Å | 1.08Å | |
| C25 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| O21 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C16 | N19 | 119.4° | 120.4° |
| O21 | C16 | C15 | 120.9° | 120.4° |
| C16 | O21 | H6 | 109.5° | 114.0° |
| C23 | N20 | N19 | 105.9° | 109.8° |
| N20 | C23 | N24 | 129.4° | 133.9° |
| N20 | C23 | C22 | 110.5° | 107.1° |
| N20 | N19 | C16 | 127.0° | 130.9° |
| N20 | N19 | C18 | 111.2° | 109.5° |
| C23 | N24 | C25 | 110.7° | 121.2° |
| N24 | C23 | C22 | 120.0° | 118.9° |
| N24 | C25 | C26 | 129.9° | 122.5° |
| N24 | C25 | H3 | 115.0° | 118.8° |
| C23 | C22 | C18 | 105.8° | 106.5° |
| C23 | C22 | C27 | 130.6° | 118.7° |
| N19 | C16 | C15 | 119.7° | 119.2° |
| C16 | N19 | C18 | 121.8° | 119.5° |
| C16 | C15 | C4 | 113.8° | 119.2° |
| C16 | C15 | H5 | 123.1° | 120.5° |
| N19 | C18 | C22 | 106.7° | 107.1° |
| N19 | C18 | N17 | 122.4° | 120.8° |
| C25 | C26 | C27 | 121.3° | 120.5° |
| C25 | C26 | H1 | 119.4° | 119.7° |
| C26 | C25 | H3 | 115.1° | 118.8° |
| C15 | C4 | N17 | 127.7° | 120.1° |
| C15 | C4 | C6 | 117.5° | 120.0° |
| C4 | C15 | H5 | 123.1° | 120.3° |
| C18 | C22 | C27 | 123.7° | 134.8° |
| C22 | C18 | N17 | 130.9° | 132.1° |
| C22 | C27 | C26 | 107.5° | 118.2° |
| C22 | C27 | H2 | 126.2° | 120.9° |
| C18 | N17 | C4 | 114.7° | 121.1° |
| C27 | C26 | H1 | 119.4° | 119.7° |
| C26 | C27 | H2 | 126.2° | 120.9° |
| N17 | C4 | C6 | 114.8° | 119.9° |
| C4 | C6 | C5 | 104.7° | 109.5° |
| C4 | C6 | H15 | 110.7° | 109.4° |
| C4 | C6 | H16 | 110.6° | 109.4° |
| C6 | C5 | C3 | 110.1° | 109.5° |
| C6 | C5 | H13 | 109.3° | 109.5° |
| C6 | C5 | H14 | 109.3° | 109.5° |
| C5 | C6 | H15 | 110.6° | 109.5° |
| C5 | C6 | H16 | 110.6° | 109.5° |
| C5 | C3 | N2 | 122.0° | 125.2° |
| C5 | C3 | N1 | 121.6° | 125.2° |
| C3 | C5 | H13 | 109.3° | 109.4° |
| C3 | C5 | H14 | 109.3° | 109.4° |
| C3 | N2 | N7 | 101.0° | 107.0° |
| N2 | C3 | N1 | 116.3° | 109.6° |
| N2 | N7 | C12 | 127.2° | 133.4° |
| N2 | N7 | C8 | 110.6° | 106.4° |
| C3 | N1 | C8 | 102.3° | 109.8° |
| C14 | C12 | N7 | 119.6° | 120.5° |
| C14 | C12 | C11 | 121.1° | 120.4° |
| C12 | C14 | H7 | 109.5° | 109.5° |
| C12 | C14 | H8 | 109.5° | 109.4° |
| C12 | C14 | H9 | 109.5° | 109.4° |
| C12 | N7 | C8 | 122.1° | 120.2° |
| N7 | C12 | C11 | 119.3° | 119.1° |
| N7 | C8 | N1 | 109.7° | 107.2° |
| N7 | C8 | N9 | 122.2° | 120.3° |
| N1 | C8 | N9 | 128.0° | 132.5° |
| C12 | C11 | C10 | 114.2° | 119.2° |
| C12 | C11 | H4 | 122.9° | 120.4° |
| C8 | N9 | C10 | 114.1° | 120.9° |
| C11 | C10 | N9 | 128.0° | 120.3° |
| C11 | C10 | C13 | 114.4° | 119.9° |
| C10 | C11 | H4 | 122.9° | 120.4° |
| N9 | C10 | C13 | 117.6° | 119.9° |
| C10 | C13 | H10 | 109.5° | 109.5° |
| C10 | C13 | H11 | 109.5° | 109.5° |
| C10 | C13 | H12 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H10 | C13 | H12 | 109.4° | 109.5° |
| H11 | C13 | H12 | 109.4° | 109.5° |
| H13 | C5 | H14 | 109.4° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C16 | N19 | N20 | 0.3° | 0.1° |
| O21 | C16 | N19 | C15 | 179.7° | 180.0° |
| O21 | C16 | N19 | C18 | 179.3° | 180.0° |
| O21 | C16 | C15 | C4 | 179.4° | 180.0° |
| O21 | C16 | C15 | H5 | 0.6° | 0.0° |
| N20 | C23 | N24 | C22 | 179.7° | 179.4° |
| N20 | C23 | N24 | C25 | 179.9° | 179.8° |
| C23 | N20 | N19 | C16 | 180.0° | 180.0° |
| C23 | N20 | N19 | C18 | 0.3° | 0.1° |
| N20 | C23 | C22 | C18 | 0.1° | 0.0° |
| N20 | C23 | C22 | C27 | 179.8° | 179.9° |
| N19 | N20 | C23 | N24 | 180.0° | 179.4° |
| N19 | N20 | C23 | C22 | 0.2° | 0.1° |
| N20 | N19 | C16 | C18 | 179.6° | 179.9° |
| N20 | N19 | C16 | C15 | 180.0° | 179.9° |
| N20 | N19 | C18 | C22 | 0.3° | 0.0° |
| N20 | N19 | C18 | N17 | 179.7° | 179.9° |
| C23 | N24 | C25 | C26 | 0.2° | 0.5° |
| N24 | C23 | C22 | C18 | 179.8° | 179.5° |
| N24 | C23 | C22 | C27 | 0.0° | 0.5° |
| C23 | N24 | C25 | H3 | 179.8° | 179.5° |
| C25 | N24 | C23 | C22 | 0.2° | 0.7° |
| N24 | C25 | C26 | H3 | 180.0° | 180.0° |
| N24 | C25 | C26 | C27 | 0.1° | 0.0° |
| N24 | C25 | C26 | H1 | 179.9° | 179.8° |
| C23 | C22 | C18 | N19 | 0.1° | 0.0° |
| C23 | C22 | C18 | C27 | 179.9° | 180.0° |
| C23 | C22 | C18 | N17 | 179.9° | 180.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.0° |
| C23 | C22 | C27 | H2 | 179.9° | 180.0° |
| N19 | C16 | C15 | C4 | 0.4° | 0.0° |
| C16 | N19 | C18 | C22 | 180.0° | 179.9° |
| C16 | N19 | C18 | N17 | 0.1° | 0.0° |
| N19 | C16 | C15 | H5 | 179.6° | 180.0° |
| N19 | C16 | O21 | H6 | 180.0° | 180.0° |
| C15 | C16 | N19 | C18 | 0.4° | 0.0° |
| C16 | C15 | C4 | H5 | 180.0° | 180.0° |
| C16 | C15 | C4 | N17 | 0.0° | 0.0° |
| C16 | C15 | C4 | C6 | 179.4° | 180.0° |
| C15 | C16 | O21 | H6 | 0.2° | 0.0° |
| N19 | C18 | C22 | N17 | 180.0° | 179.9° |
| N19 | C18 | C22 | C27 | 180.0° | 180.0° |
| N19 | C18 | N17 | C4 | 0.3° | 0.0° |
| C25 | C26 | C27 | C22 | 0.1° | 0.2° |
| C25 | C26 | C27 | H1 | 180.0° | 179.8° |
| C25 | C26 | C27 | H2 | 180.0° | 179.8° |
| C15 | C4 | N17 | C18 | 0.4° | 0.0° |
| C15 | C4 | N17 | C6 | 179.3° | 180.0° |
| C15 | C4 | C6 | C5 | 81.2° | 180.0° |
| C15 | C4 | C6 | H15 | 159.6° | 60.0° |
| C15 | C4 | C6 | H16 | 38.1° | 60.0° |
| C18 | C22 | C27 | C26 | 179.9° | 180.0° |
| C22 | C18 | N17 | C4 | 179.6° | 180.0° |
| C18 | C22 | C27 | H2 | 0.1° | 0.0° |
| C27 | C22 | C18 | N17 | 0.0° | 0.0° |
| C22 | C27 | C26 | H2 | 180.0° | 180.0° |
| C22 | C27 | C26 | H1 | 179.9° | 180.0° |
| C18 | N17 | C4 | C6 | 179.7° | 180.0° |
| C27 | C26 | C25 | H3 | 179.9° | 180.0° |
| N17 | C4 | C6 | C5 | 98.3° | 0.0° |
| N17 | C4 | C15 | H5 | 180.0° | 180.0° |
| N17 | C4 | C6 | H15 | 21.0° | 120.0° |
| N17 | C4 | C6 | H16 | 142.5° | 120.0° |
| C4 | C6 | C5 | H15 | 119.3° | 120.0° |
| C4 | C6 | C5 | H16 | 119.2° | 120.0° |
| C4 | C6 | C5 | C3 | 175.8° | 180.0° |
| C6 | C4 | C15 | H5 | 0.7° | 0.0° |
| C4 | C6 | C5 | H13 | 64.1° | 60.0° |
| C4 | C6 | C5 | H14 | 55.7° | 60.1° |
| C4 | C6 | H15 | H16 | 122.2° | 120.0° |
| C6 | C5 | C3 | H13 | 120.1° | 120.0° |
| C6 | C5 | C3 | H14 | 120.1° | 120.0° |
| C6 | C5 | C3 | N2 | 133.7° | 90.3° |
| C6 | C5 | C3 | N1 | 46.1° | 90.0° |
| C6 | C5 | H13 | H14 | 119.7° | 120.1° |
| C5 | C6 | H15 | H16 | 122.2° | 120.1° |
| C5 | C3 | N2 | N1 | 179.8° | 179.7° |
| C5 | C3 | N2 | N7 | 179.8° | 179.8° |
| C5 | C3 | N1 | C8 | 179.9° | 180.0° |
| C3 | C5 | H13 | H14 | 119.7° | 119.9° |
| C3 | C5 | C6 | H15 | 56.5° | 60.0° |
| C3 | C5 | C6 | H16 | 65.0° | 60.0° |
| C3 | N2 | N7 | C12 | 179.3° | 180.0° |
| C3 | N2 | N7 | C8 | 0.3° | 0.2° |
| N2 | C3 | N1 | C8 | 0.3° | 0.3° |
| N2 | C3 | C5 | H13 | 13.6° | 29.7° |
| N2 | C3 | C5 | H14 | 106.2° | 149.7° |
| N7 | N2 | C3 | N1 | 0.4° | 0.0° |
| N2 | N7 | C12 | C14 | 0.3° | 0.0° |
| N2 | N7 | C12 | C8 | 179.6° | 179.7° |
| N2 | N7 | C8 | N1 | 0.1° | 0.4° |
| N2 | N7 | C12 | C11 | 180.0° | 180.0° |
| N2 | N7 | C8 | N9 | 179.5° | 179.9° |
| C3 | N1 | C8 | N7 | 0.1° | 0.5° |
| C3 | N1 | C8 | N9 | 179.7° | 180.0° |
| N1 | C3 | C5 | H13 | 166.2° | 149.9° |
| N1 | C3 | C5 | H14 | 74.0° | 30.0° |
| C14 | C12 | N7 | C11 | 179.7° | 180.0° |
| C14 | C12 | N7 | C8 | 179.9° | 179.7° |
| C14 | C12 | C11 | C10 | 179.6° | 179.3° |
| C14 | C12 | C11 | H4 | 0.3° | 0.4° |
| C12 | C14 | H7 | H8 | 120.0° | 120.0° |
| C12 | C14 | H7 | H9 | 120.0° | 120.0° |
| C12 | C14 | H8 | H9 | 120.0° | 119.9° |
| C12 | N7 | C8 | N1 | 179.5° | 179.8° |
| C12 | N7 | C8 | N9 | 0.9° | 0.1° |
| N7 | C12 | C11 | C10 | 0.1° | 0.7° |
| N7 | C12 | C11 | H4 | 179.9° | 179.7° |
| N7 | C12 | C14 | H7 | 90.1° | 180.0° |
| N7 | C12 | C14 | H8 | 149.9° | 60.0° |
| N7 | C12 | C14 | H9 | 29.9° | 60.0° |
| N7 | C8 | N1 | N9 | 179.6° | 179.6° |
| C8 | N7 | C12 | C11 | 0.4° | 0.3° |
| N7 | C8 | N9 | C10 | 0.7° | 0.5° |
| N1 | C8 | N9 | C10 | 179.8° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 178.9° |
| C12 | C11 | C10 | N9 | 0.2° | 1.0° |
| C12 | C11 | C10 | C13 | 179.4° | 179.0° |
| C11 | C12 | C14 | H7 | 90.2° | 0.0° |
| C11 | C12 | C14 | H8 | 29.8° | 120.0° |
| C11 | C12 | C14 | H9 | 149.8° | 120.1° |
| C8 | N9 | C10 | C11 | 0.1° | 0.9° |
| C8 | N9 | C10 | C13 | 179.8° | 179.1° |
| C11 | C10 | N9 | C13 | 179.7° | 180.0° |
| C11 | C10 | C13 | H10 | 179.7° | 90.0° |
| C11 | C10 | C13 | H11 | 59.7° | 150.0° |
| C11 | C10 | C13 | H12 | 60.3° | 30.0° |
| N9 | C10 | C11 | H4 | 179.8° | 180.0° |
| N9 | C10 | C13 | H10 | 0.0° | 90.0° |
| N9 | C10 | C13 | H11 | 120.0° | 30.0° |
| N9 | C10 | C13 | H12 | 120.0° | 150.0° |
| C13 | C10 | C11 | H4 | 0.6° | 0.0° |
| C10 | C13 | H10 | H11 | 120.0° | 120.0° |
| C10 | C13 | H10 | H12 | 120.0° | 120.0° |
| C10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H1 | C26 | C27 | H2 | 0.0° | 0.0° |
| H1 | C26 | C25 | H3 | 0.1° | 0.2° |
| H7 | C14 | H8 | H9 | 120.0° | 120.1° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H13 | C5 | C6 | H15 | 176.6° | 59.9° |
| H13 | C5 | C6 | H16 | 55.1° | 180.0° |
| H14 | C5 | C6 | H15 | 63.6° | 180.0° |
| H14 | C5 | C6 | H16 | 174.9° | 59.9° |
