D4Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C9 | sing | 1.53Å | 1.54Å | |
| C15 | C9 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N8 | sing | 1.46Å | 1.47Å | |
| C22 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C18 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.41Å | Aromatic |
| N8 | C7 | sing | 1.39Å | 1.38Å | |
| C18 | N19 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N19 | C21 | sing | 1.37Å | 1.34Å | Aromatic |
| C21 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C2 | sing | 1.47Å | 1.51Å | |
| O3 | C2 | doub | 1.22Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| N8 | H16 | sing | 0.97Å | 1.00Å | |
| N14 | H17 | sing | 1.01Å | 1.00Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 109.8° | 109.5° |
| C13 | N14 | C15 | 118.9° | 111.3° |
| N14 | C13 | H6 | 109.4° | 109.5° |
| N14 | C13 | H7 | 109.4° | 109.5° |
| C13 | N14 | H17 | 107.1° | 111.0° |
| C13 | C12 | C11 | 111.0° | 109.3° |
| C13 | C12 | H4 | 109.1° | 109.5° |
| C13 | C12 | H5 | 109.1° | 109.5° |
| C12 | C13 | H6 | 109.4° | 109.5° |
| C12 | C13 | H7 | 109.4° | 109.4° |
| C25 | C24 | C23 | 120.1° | 120.1° |
| C24 | C25 | C26 | 120.5° | 120.4° |
| C25 | C24 | H10 | 119.9° | 120.0° |
| C24 | C25 | H22 | 119.7° | 119.8° |
| C24 | C23 | C22 | 119.6° | 119.9° |
| C23 | C24 | H10 | 119.9° | 119.9° |
| C24 | C23 | H21 | 120.2° | 120.1° |
| N14 | C15 | C9 | 113.1° | 109.5° |
| N14 | C15 | H8 | 108.5° | 109.4° |
| N14 | C15 | H9 | 108.6° | 109.5° |
| C15 | N14 | H17 | 107.0° | 111.0° |
| C12 | C11 | C9 | 110.7° | 109.2° |
| C12 | C11 | H2 | 109.2° | 109.5° |
| C12 | C11 | H3 | 109.2° | 109.6° |
| C11 | C12 | H4 | 109.1° | 109.5° |
| C11 | C12 | H5 | 109.1° | 109.5° |
| C25 | C26 | C27 | 119.0° | 120.1° |
| C26 | C25 | H22 | 119.8° | 119.8° |
| C25 | C26 | H23 | 120.5° | 120.0° |
| C23 | C22 | C27 | 119.9° | 119.7° |
| C23 | C22 | C18 | 118.4° | 120.2° |
| C22 | C23 | H21 | 120.2° | 120.0° |
| C11 | C9 | C15 | 107.7° | 109.3° |
| C11 | C9 | N8 | 110.7° | 109.5° |
| C11 | C9 | H1 | 111.9° | 109.5° |
| C9 | C11 | H2 | 109.1° | 109.5° |
| C9 | C11 | H3 | 109.2° | 109.5° |
| C15 | C9 | N8 | 101.4° | 109.5° |
| C15 | C9 | H1 | 111.7° | 109.5° |
| C9 | C15 | H8 | 108.6° | 109.4° |
| C9 | C15 | H9 | 108.5° | 109.4° |
| C26 | C27 | C22 | 120.8° | 119.9° |
| C26 | C27 | H11 | 119.6° | 120.1° |
| C27 | C26 | H23 | 120.5° | 119.9° |
| C9 | N8 | C7 | 122.4° | 120.0° |
| N8 | C9 | H1 | 113.0° | 109.5° |
| C9 | N8 | H16 | 106.2° | 120.0° |
| C27 | C22 | C18 | 121.7° | 120.1° |
| C22 | C27 | H11 | 119.6° | 120.0° |
| C22 | C18 | C17 | 130.1° | 125.3° |
| C22 | C18 | N19 | 116.7° | 125.3° |
| C18 | C17 | C16 | 101.7° | 106.8° |
| C17 | C18 | N19 | 113.0° | 109.5° |
| C18 | C17 | H19 | 129.1° | 126.6° |
| C17 | C16 | C7 | 129.6° | 133.7° |
| C17 | C16 | C21 | 110.2° | 106.3° |
| C16 | C17 | H19 | 129.2° | 126.6° |
| N8 | C7 | C16 | 119.5° | 120.1° |
| N8 | C7 | C6 | 121.9° | 120.0° |
| C7 | N8 | H16 | 106.1° | 119.9° |
| C18 | N19 | C21 | 108.1° | 109.9° |
| C18 | N19 | H20 | 125.9° | 125.1° |
| C7 | C16 | C21 | 120.1° | 120.0° |
| C16 | C7 | C6 | 118.5° | 119.8° |
| C16 | C21 | N19 | 107.0° | 107.6° |
| C16 | C21 | C4 | 121.4° | 119.3° |
| C7 | C6 | C5 | 121.3° | 120.5° |
| C7 | C6 | H15 | 119.3° | 119.7° |
| N19 | C21 | C4 | 131.6° | 133.2° |
| C21 | N19 | H20 | 126.0° | 125.1° |
| C21 | C4 | C5 | 118.5° | 119.8° |
| C21 | C4 | C2 | 119.9° | 120.1° |
| C6 | C5 | C4 | 120.1° | 120.6° |
| C6 | C5 | H14 | 120.0° | 119.7° |
| C5 | C6 | H15 | 119.3° | 119.7° |
| C5 | C4 | C2 | 121.3° | 120.1° |
| C4 | C5 | H14 | 120.0° | 119.7° |
| C4 | C2 | O3 | 121.1° | 120.0° |
| C4 | C2 | N1 | 118.1° | 120.1° |
| O3 | C2 | N1 | 120.6° | 120.0° |
| C2 | N1 | H12 | 120.0° | 120.1° |
| C2 | N1 | H13 | 120.0° | 120.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H12 | N1 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | H6 | 120.0° | 120.1° |
| N14 | C13 | C12 | H7 | 120.0° | 120.0° |
| C13 | N14 | C15 | H17 | 121.3° | 124.1° |
| N14 | C13 | C12 | C11 | 52.1° | 59.1° |
| C13 | N14 | C15 | C9 | 49.0° | 61.7° |
| N14 | C13 | C12 | H4 | 172.3° | 60.8° |
| N14 | C13 | C12 | H5 | 68.1° | 179.1° |
| N14 | C13 | H6 | H7 | 119.8° | 120.0° |
| C13 | N14 | C15 | H8 | 169.6° | 58.3° |
| C13 | N14 | C15 | H9 | 71.5° | 178.3° |
| C12 | C13 | N14 | C15 | 48.0° | 61.7° |
| C13 | C12 | C11 | H4 | 120.2° | 119.9° |
| C13 | C12 | C11 | H5 | 120.2° | 120.0° |
| C13 | C12 | C11 | C9 | 60.5° | 57.6° |
| C13 | C12 | C11 | H2 | 59.6° | 177.5° |
| C13 | C12 | C11 | H3 | 179.3° | 62.3° |
| C13 | C12 | H4 | H5 | 119.3° | 120.1° |
| C12 | C13 | H6 | H7 | 119.9° | 119.9° |
| C12 | C13 | N14 | H17 | 73.3° | 62.5° |
| C25 | C24 | C23 | H10 | 180.0° | 179.2° |
| C24 | C25 | C26 | H22 | 180.0° | 179.2° |
| C25 | C24 | C23 | C22 | 0.2° | 0.5° |
| C24 | C25 | C26 | C27 | 0.9° | 0.5° |
| C25 | C24 | C23 | H21 | 179.8° | 179.5° |
| C24 | C25 | C26 | H23 | 179.1° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.8° |
| C24 | C23 | C22 | H21 | 180.0° | 180.0° |
| C24 | C23 | C22 | C27 | 0.3° | 0.0° |
| C24 | C23 | C22 | C18 | 178.5° | 179.8° |
| C23 | C24 | C25 | H22 | 179.6° | 180.0° |
| N14 | C15 | C9 | C11 | 51.2° | 59.1° |
| N14 | C15 | C9 | H8 | 120.5° | 120.0° |
| N14 | C15 | C9 | H9 | 120.6° | 120.1° |
| N14 | C15 | C9 | N8 | 167.5° | 179.1° |
| N14 | C15 | C9 | H1 | 72.0° | 60.9° |
| C15 | N14 | C13 | H6 | 72.0° | 178.2° |
| C15 | N14 | C13 | H7 | 168.1° | 58.2° |
| N14 | C15 | H8 | H9 | 118.4° | 120.1° |
| C12 | C11 | C9 | H2 | 120.2° | 119.9° |
| C12 | C11 | C9 | H3 | 120.2° | 120.0° |
| C12 | C11 | C9 | C15 | 58.1° | 57.6° |
| C12 | C11 | C9 | N8 | 168.1° | 177.6° |
| C12 | C11 | C9 | H1 | 65.0° | 62.3° |
| C12 | C11 | H2 | H3 | 119.4° | 120.2° |
| C11 | C12 | H4 | H5 | 119.3° | 120.1° |
| C11 | C12 | C13 | H6 | 67.9° | 179.2° |
| C11 | C12 | C13 | H7 | 172.2° | 60.8° |
| C25 | C26 | C27 | H23 | 180.0° | 179.5° |
| C25 | C26 | C27 | C22 | 0.8° | 0.0° |
| C26 | C25 | C24 | H10 | 179.6° | 180.0° |
| C25 | C26 | C27 | H11 | 179.2° | 180.0° |
| C23 | C22 | C27 | C26 | 0.2° | 0.2° |
| C23 | C22 | C27 | C18 | 178.1° | 179.8° |
| C23 | C22 | C18 | C17 | 8.9° | 0.2° |
| C23 | C22 | C18 | N19 | 177.3° | 179.8° |
| C22 | C23 | C24 | H10 | 179.8° | 179.7° |
| C23 | C22 | C27 | H11 | 179.7° | 179.7° |
| C11 | C9 | C15 | N8 | 116.2° | 120.0° |
| C11 | C9 | C15 | H1 | 123.2° | 119.9° |
| C11 | C9 | N8 | H1 | 126.4° | 120.1° |
| C11 | C9 | N8 | C7 | 170.6° | 155.1° |
| C9 | C11 | H2 | H3 | 119.4° | 120.1° |
| C9 | C11 | C12 | H4 | 179.3° | 62.3° |
| C9 | C11 | C12 | H5 | 59.7° | 177.6° |
| C11 | C9 | C15 | H8 | 171.8° | 60.9° |
| C11 | C9 | C15 | H9 | 69.3° | 179.2° |
| C11 | C9 | N8 | H16 | 67.6° | 24.9° |
| C15 | C9 | N8 | H1 | 119.6° | 120.1° |
| C15 | C9 | N8 | C7 | 75.4° | 85.1° |
| C15 | C9 | C11 | H2 | 62.1° | 177.5° |
| C15 | C9 | C11 | H3 | 178.3° | 62.3° |
| C9 | C15 | H8 | H9 | 118.3° | 119.9° |
| C15 | C9 | N8 | H16 | 46.4° | 94.9° |
| C9 | C15 | N14 | H17 | 72.3° | 62.4° |
| C26 | C27 | C22 | H11 | 180.0° | 180.0° |
| C26 | C27 | C22 | C18 | 177.9° | 180.0° |
| C27 | C26 | C25 | H22 | 179.1° | 179.8° |
| C9 | N8 | C7 | H16 | 121.8° | 180.0° |
| C9 | N8 | C7 | C16 | 166.6° | 179.7° |
| C9 | N8 | C7 | C6 | 17.0° | 0.0° |
| N8 | C9 | C11 | H2 | 47.9° | 62.5° |
| N8 | C9 | C11 | H3 | 71.7° | 57.6° |
| N8 | C9 | C15 | H8 | 72.0° | 59.1° |
| N8 | C9 | C15 | H9 | 46.9° | 60.8° |
| C27 | C22 | C18 | C17 | 169.3° | 180.0° |
| C27 | C22 | C18 | N19 | 4.5° | 0.0° |
| C27 | C22 | C23 | H21 | 179.7° | 180.0° |
| C22 | C27 | C26 | H23 | 179.2° | 179.5° |
| C22 | C18 | C17 | N19 | 174.0° | 180.0° |
| C22 | C18 | C17 | C16 | 177.2° | 180.0° |
| C22 | C18 | N19 | C21 | 177.9° | 180.0° |
| C18 | C22 | C27 | H11 | 2.1° | 0.1° |
| C22 | C18 | C17 | H19 | 2.8° | 0.0° |
| C22 | C18 | N19 | H20 | 2.0° | 0.1° |
| C18 | C22 | C23 | H21 | 1.5° | 0.2° |
| C18 | C17 | C16 | H19 | 180.0° | 179.9° |
| C18 | C17 | C16 | C7 | 179.5° | 180.0° |
| C18 | C17 | C16 | C21 | 2.2° | 0.0° |
| C17 | C18 | N19 | C21 | 3.1° | 0.0° |
| C17 | C18 | N19 | H20 | 176.9° | 179.9° |
| C17 | C16 | C7 | N8 | 4.1° | 0.3° |
| C16 | C17 | C18 | N19 | 3.2° | 0.0° |
| C17 | C16 | C7 | C21 | 178.1° | 180.0° |
| C17 | C16 | C7 | C6 | 179.4° | 180.0° |
| C17 | C16 | C21 | N19 | 0.5° | 0.1° |
| C17 | C16 | C21 | C4 | 179.4° | 180.0° |
| N8 | C7 | C16 | C6 | 176.5° | 179.7° |
| N8 | C7 | C16 | C21 | 177.7° | 179.7° |
| N8 | C7 | C6 | C5 | 177.6° | 179.7° |
| C7 | N8 | C9 | H1 | 44.2° | 35.0° |
| N8 | C7 | C6 | H15 | 2.4° | 0.3° |
| C18 | N19 | C21 | C16 | 1.5° | 0.1° |
| C18 | N19 | C21 | H20 | 180.0° | 179.9° |
| C18 | N19 | C21 | C4 | 178.6° | 179.9° |
| N19 | C18 | C17 | H19 | 176.8° | 180.0° |
| C7 | C16 | C21 | N19 | 179.0° | 180.0° |
| C7 | C16 | C21 | C4 | 1.0° | 0.1° |
| C16 | C7 | C6 | C5 | 1.2° | 0.0° |
| C16 | C7 | C6 | H15 | 178.8° | 180.0° |
| C16 | C7 | N8 | H16 | 44.8° | 0.3° |
| C7 | C16 | C17 | H19 | 0.5° | 0.1° |
| C21 | C16 | C7 | C6 | 1.3° | 0.0° |
| C16 | C21 | N19 | C4 | 179.9° | 179.9° |
| C16 | C21 | C4 | C5 | 0.6° | 0.1° |
| C16 | C21 | C4 | C2 | 174.3° | 180.0° |
| C21 | C16 | C17 | H19 | 177.8° | 180.0° |
| C16 | C21 | N19 | H20 | 178.5° | 180.0° |
| C7 | C6 | C5 | H15 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.0° |
| C7 | C6 | C5 | H14 | 179.1° | 180.0° |
| C6 | C7 | N8 | H16 | 138.8° | 180.0° |
| N19 | C21 | C4 | C5 | 179.4° | 179.9° |
| N19 | C21 | C4 | C2 | 5.6° | 0.1° |
| C21 | C4 | C5 | C6 | 0.5° | 0.0° |
| C21 | C4 | C5 | C2 | 173.6° | 179.9° |
| C21 | C4 | C2 | O3 | 8.2° | 0.4° |
| C21 | C4 | C2 | N1 | 166.5° | 180.0° |
| C21 | C4 | C5 | H14 | 179.5° | 179.9° |
| C4 | C21 | N19 | H20 | 1.5° | 0.2° |
| C6 | C5 | C4 | H14 | 180.0° | 180.0° |
| C6 | C5 | C4 | C2 | 174.1° | 180.0° |
| C5 | C4 | C2 | O3 | 178.3° | 179.7° |
| C5 | C4 | C2 | N1 | 7.1° | 0.0° |
| C4 | C5 | C6 | H15 | 179.2° | 180.0° |
| C4 | C2 | O3 | N1 | 174.5° | 179.7° |
| C4 | C2 | N1 | H12 | 174.7° | 179.7° |
| C4 | C2 | N1 | H13 | 5.3° | 0.3° |
| C2 | C4 | C5 | H14 | 5.8° | 0.0° |
| O3 | C2 | N1 | H12 | 0.0° | 0.0° |
| O3 | C2 | N1 | H13 | 180.0° | 179.9° |
| C2 | N1 | H12 | H13 | 180.0° | 179.9° |
| H1 | C9 | C11 | H2 | 174.9° | 57.6° |
| H1 | C9 | C11 | H3 | 55.2° | 177.7° |
| H1 | C9 | C15 | H8 | 48.6° | 179.2° |
| H1 | C9 | C15 | H9 | 167.5° | 59.2° |
| H1 | C9 | N8 | H16 | 166.0° | 145.0° |
| H2 | C11 | C12 | H4 | 60.6° | 57.6° |
| H2 | C11 | C12 | H5 | 179.8° | 62.5° |
| H3 | C11 | C12 | H4 | 59.1° | 177.8° |
| H3 | C11 | C12 | H5 | 60.5° | 57.7° |
| H4 | C12 | C13 | H6 | 52.3° | 59.3° |
| H4 | C12 | C13 | H7 | 67.6° | 179.2° |
| H5 | C12 | C13 | H6 | 171.9° | 60.8° |
| H5 | C12 | C13 | H7 | 52.0° | 59.2° |
| H6 | C13 | N14 | H17 | 166.7° | 57.6° |
| H7 | C13 | N14 | H17 | 46.8° | 177.6° |
| H8 | C15 | N14 | H17 | 48.3° | 177.6° |
| H9 | C15 | N14 | H17 | 167.2° | 57.6° |
| H10 | C24 | C23 | H21 | 0.2° | 0.3° |
| H10 | C24 | C25 | H22 | 0.4° | 0.8° |
| H11 | C27 | C26 | H23 | 0.8° | 0.6° |
| H14 | C5 | C6 | H15 | 0.9° | 0.0° |
| H22 | C25 | C26 | H23 | 0.9° | 0.8° |
