JDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.41Å | |
| N7 | C15 | sing | 1.35Å | 1.40Å | |
| C8 | C9 | doub | 1.36Å | 1.40Å | |
| C8 | C13 | sing | 1.40Å | 1.45Å | |
| C9 | N10 | sing | 1.35Å | 1.41Å | |
| N10 | C11 | sing | 1.35Å | 1.44Å | |
| N10 | C17 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.42Å | 1.48Å | |
| C11 | O14 | doub | 1.22Å | 1.25Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | |
| C12 | C15 | sing | 1.47Å | 1.51Å | |
| C15 | O16 | doub | 1.22Å | 1.27Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C19 | C20 | doub | 1.35Å | 1.40Å | Aromatic |
| C19 | N23 | sing | 1.34Å | 1.42Å | Aromatic |
| C20 | O21 | sing | 1.35Å | 1.42Å | Aromatic |
| C20 | C30 | sing | 1.51Å | 1.47Å | |
| O21 | C22 | sing | 1.34Å | 1.43Å | Aromatic |
| C22 | N23 | doub | 1.31Å | 1.35Å | Aromatic |
| C22 | C24 | sing | 1.48Å | 1.47Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 120.8° | 119.1° |
| C1 | N2 | C3 | 118.2° | 120.8° |
| N2 | C1 | H8 | 119.6° | 120.5° |
| C1 | C6 | C5 | 115.2° | 118.3° |
| C1 | C6 | N7 | 123.8° | 120.9° |
| C6 | C1 | H8 | 119.6° | 120.5° |
| N2 | C3 | N4 | 127.0° | 121.9° |
| N2 | C3 | H9 | 116.5° | 119.0° |
| C3 | N4 | C5 | 114.3° | 120.9° |
| N4 | C3 | H9 | 116.5° | 119.1° |
| N4 | C5 | C6 | 124.6° | 119.0° |
| N4 | C5 | H1 | 117.7° | 120.5° |
| C5 | C6 | N7 | 121.0° | 120.9° |
| C6 | C5 | H1 | 117.7° | 120.5° |
| C6 | N7 | C15 | 126.3° | 120.1° |
| C6 | N7 | H10 | 116.9° | 120.0° |
| N7 | C15 | C12 | 117.5° | 120.1° |
| N7 | C15 | O16 | 122.1° | 119.9° |
| C15 | N7 | H10 | 116.8° | 119.9° |
| C9 | C8 | C13 | 118.9° | 120.1° |
| C8 | C9 | N10 | 122.2° | 121.3° |
| C9 | C8 | H2 | 120.5° | 120.0° |
| C8 | C9 | H11 | 118.9° | 119.3° |
| C8 | C13 | C12 | 120.6° | 119.0° |
| C13 | C8 | H2 | 120.6° | 119.9° |
| C8 | C13 | H3 | 119.7° | 120.5° |
| C9 | N10 | C11 | 120.8° | 121.1° |
| C9 | N10 | C17 | 120.9° | 119.4° |
| N10 | C9 | H11 | 118.9° | 119.4° |
| C11 | N10 | C17 | 118.3° | 119.5° |
| N10 | C11 | C12 | 117.3° | 119.8° |
| N10 | C11 | O14 | 116.2° | 120.1° |
| N10 | C17 | C18 | 114.7° | 109.5° |
| N10 | C17 | H4 | 108.2° | 109.4° |
| N10 | C17 | H5 | 108.1° | 109.5° |
| C12 | C11 | O14 | 126.5° | 120.1° |
| C11 | C12 | C13 | 120.1° | 118.8° |
| C11 | C12 | C15 | 121.6° | 120.6° |
| C13 | C12 | C15 | 118.3° | 120.6° |
| C12 | C13 | H3 | 119.7° | 120.5° |
| C12 | C15 | O16 | 120.4° | 120.0° |
| C17 | C18 | C19 | 108.6° | 109.5° |
| C18 | C17 | H4 | 108.2° | 109.4° |
| C18 | C17 | H5 | 108.2° | 109.5° |
| C17 | C18 | H12 | 109.7° | 109.4° |
| C17 | C18 | H13 | 109.7° | 109.4° |
| C18 | C19 | C20 | 127.1° | 126.1° |
| C18 | C19 | N23 | 123.5° | 126.1° |
| C19 | C18 | H12 | 109.7° | 109.5° |
| C19 | C18 | H13 | 109.7° | 109.5° |
| C20 | C19 | N23 | 109.4° | 107.8° |
| C19 | C20 | O21 | 107.7° | 107.3° |
| C19 | C20 | C30 | 133.3° | 126.3° |
| C19 | N23 | C22 | 106.2° | 108.7° |
| O21 | C20 | C30 | 119.0° | 126.4° |
| C20 | O21 | C22 | 105.0° | 107.7° |
| C20 | C30 | H17 | 109.5° | 109.5° |
| C20 | C30 | H18 | 109.4° | 109.5° |
| C20 | C30 | H19 | 109.5° | 109.5° |
| O21 | C22 | N23 | 111.7° | 108.5° |
| O21 | C22 | C24 | 117.5° | 125.7° |
| N23 | C22 | C24 | 130.8° | 125.8° |
| C22 | C24 | C25 | 120.7° | 120.1° |
| C22 | C24 | C29 | 119.7° | 120.2° |
| C25 | C24 | C29 | 119.7° | 119.7° |
| C24 | C25 | C28 | 119.5° | 119.8° |
| C24 | C25 | H14 | 120.2° | 120.1° |
| C24 | C29 | C27 | 120.5° | 119.9° |
| C24 | C29 | H16 | 119.8° | 120.1° |
| C25 | C28 | C26 | 120.7° | 120.1° |
| C25 | C28 | H7 | 119.7° | 119.9° |
| C28 | C25 | H14 | 120.2° | 120.1° |
| C27 | C26 | C28 | 119.9° | 120.3° |
| C26 | C27 | C29 | 119.7° | 120.1° |
| C27 | C26 | H6 | 120.0° | 119.8° |
| C26 | C27 | H15 | 120.2° | 119.9° |
| C28 | C26 | H6 | 120.1° | 119.9° |
| C26 | C28 | H7 | 119.7° | 120.0° |
| C29 | C27 | H15 | 120.1° | 119.9° |
| C27 | C29 | H16 | 119.7° | 120.0° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.5° |
| H17 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H8 | 180.0° | 179.9° |
| C1 | N2 | C3 | N4 | 0.4° | 0.2° |
| N2 | C1 | C6 | C5 | 0.5° | 0.0° |
| N2 | C1 | C6 | N7 | 180.0° | 180.0° |
| C1 | N2 | C3 | H9 | 179.7° | 180.0° |
| C6 | C1 | N2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | N4 | 0.6° | 0.3° |
| C1 | C6 | C5 | N7 | 179.4° | 180.0° |
| C1 | C6 | N7 | C15 | 8.4° | 38.4° |
| C1 | C6 | C5 | H1 | 179.4° | 180.0° |
| C1 | C6 | N7 | H10 | 171.6° | 141.6° |
| N2 | C3 | N4 | H9 | 180.0° | 179.8° |
| N2 | C3 | N4 | C5 | 0.3° | 0.5° |
| C3 | N2 | C1 | H8 | 179.5° | 180.0° |
| C3 | N4 | C5 | C6 | 0.4° | 0.5° |
| C3 | N4 | C5 | H1 | 179.5° | 179.7° |
| N4 | C5 | C6 | H1 | 180.0° | 179.7° |
| N4 | C5 | C6 | N7 | 180.0° | 179.8° |
| C5 | N4 | C3 | H9 | 179.7° | 179.7° |
| C5 | C6 | N7 | C15 | 171.0° | 141.6° |
| C5 | C6 | C1 | H8 | 179.5° | 180.0° |
| C5 | C6 | N7 | H10 | 9.0° | 38.4° |
| C6 | N7 | C15 | H10 | 180.0° | 180.0° |
| C6 | N7 | C15 | C12 | 170.4° | 172.4° |
| C6 | N7 | C15 | O16 | 11.9° | 7.5° |
| N7 | C6 | C5 | H1 | 0.0° | 0.0° |
| N7 | C6 | C1 | H8 | 0.0° | 0.0° |
| N7 | C15 | C12 | C11 | 0.9° | 6.9° |
| N7 | C15 | C12 | C13 | 178.0° | 173.2° |
| N7 | C15 | C12 | O16 | 177.8° | 179.9° |
| C9 | C8 | C13 | H2 | 180.0° | 179.8° |
| C8 | C9 | N10 | H11 | 180.0° | 179.9° |
| C8 | C9 | N10 | C11 | 4.7° | 0.0° |
| C8 | C9 | N10 | C17 | 173.0° | 180.0° |
| C9 | C8 | C13 | C12 | 1.1° | 0.0° |
| C9 | C8 | C13 | H3 | 178.9° | 180.0° |
| C13 | C8 | C9 | N10 | 4.3° | 0.0° |
| C8 | C13 | C12 | C11 | 1.6° | 0.0° |
| C8 | C13 | C12 | H3 | 180.0° | 180.0° |
| C8 | C13 | C12 | C15 | 177.4° | 180.0° |
| C13 | C8 | C9 | H11 | 175.8° | 180.0° |
| C9 | N10 | C11 | C17 | 177.8° | 180.0° |
| C9 | N10 | C11 | C12 | 1.9° | 0.1° |
| C9 | N10 | C11 | O14 | 177.1° | 180.0° |
| C9 | N10 | C17 | C18 | 64.1° | 90.0° |
| N10 | C9 | C8 | H2 | 175.7° | 179.8° |
| C9 | N10 | C17 | H4 | 175.1° | 150.0° |
| C9 | N10 | C17 | H5 | 56.6° | 30.0° |
| N10 | C11 | C12 | O14 | 178.9° | 180.0° |
| N10 | C11 | C12 | C13 | 1.1° | 0.1° |
| N10 | C11 | C12 | C15 | 177.7° | 180.0° |
| C11 | N10 | C17 | C18 | 118.1° | 90.0° |
| C11 | N10 | C17 | H4 | 2.7° | 29.9° |
| C11 | N10 | C17 | H5 | 121.2° | 149.9° |
| C11 | N10 | C9 | H11 | 175.3° | 179.9° |
| C17 | N10 | C11 | C12 | 175.9° | 180.0° |
| C17 | N10 | C11 | O14 | 5.1° | 0.0° |
| N10 | C17 | C18 | H4 | 120.8° | 120.0° |
| N10 | C17 | C18 | H5 | 120.8° | 120.1° |
| N10 | C17 | C18 | C19 | 160.4° | 180.0° |
| N10 | C17 | H4 | H5 | 117.6° | 120.0° |
| C17 | N10 | C9 | H11 | 7.0° | 0.0° |
| N10 | C17 | C18 | H12 | 40.5° | 60.0° |
| N10 | C17 | C18 | H13 | 79.7° | 60.0° |
| C11 | C12 | C13 | C15 | 178.9° | 179.9° |
| C11 | C12 | C15 | O16 | 178.6° | 173.1° |
| C11 | C12 | C13 | H3 | 178.4° | 180.0° |
| O14 | C11 | C12 | C13 | 179.9° | 180.0° |
| O14 | C11 | C12 | C15 | 1.2° | 0.0° |
| C13 | C12 | C15 | O16 | 0.2° | 6.8° |
| C12 | C13 | C8 | H2 | 178.9° | 179.8° |
| C15 | C12 | C13 | H3 | 2.6° | 0.0° |
| C12 | C15 | N7 | H10 | 9.7° | 7.6° |
| O16 | C15 | N7 | H10 | 168.1° | 172.5° |
| C17 | C18 | C19 | H12 | 119.9° | 120.0° |
| C17 | C18 | C19 | H13 | 119.9° | 120.0° |
| C17 | C18 | C19 | C20 | 135.6° | 90.0° |
| C17 | C18 | C19 | N23 | 42.2° | 90.0° |
| C18 | C17 | H4 | H5 | 117.6° | 120.0° |
| C17 | C18 | H12 | H13 | 120.4° | 119.9° |
| C18 | C19 | C20 | N23 | 178.1° | 180.0° |
| C18 | C19 | C20 | O21 | 178.1° | 180.0° |
| C18 | C19 | C20 | C30 | 1.5° | 0.2° |
| C18 | C19 | N23 | C22 | 178.7° | 179.8° |
| C19 | C18 | C17 | H4 | 78.8° | 60.0° |
| C19 | C18 | C17 | H5 | 39.7° | 60.0° |
| C19 | C18 | H12 | H13 | 120.4° | 120.0° |
| C19 | C20 | O21 | C30 | 179.6° | 179.8° |
| C19 | C20 | O21 | C22 | 0.5° | 0.2° |
| C20 | C19 | N23 | C22 | 0.5° | 0.2° |
| C20 | C19 | C18 | H12 | 15.7° | 30.0° |
| C20 | C19 | C18 | H13 | 104.5° | 150.0° |
| C19 | C20 | C30 | H17 | 179.5° | 179.7° |
| C19 | C20 | C30 | H18 | 59.5° | 59.7° |
| C19 | C20 | C30 | H19 | 60.5° | 60.2° |
| N23 | C19 | C20 | O21 | 0.0° | 0.0° |
| N23 | C19 | C20 | C30 | 179.6° | 179.8° |
| C19 | N23 | C22 | O21 | 0.9° | 0.3° |
| C19 | N23 | C22 | C24 | 179.5° | 180.0° |
| N23 | C19 | C18 | H12 | 162.1° | 150.0° |
| N23 | C19 | C18 | H13 | 77.7° | 29.9° |
| C20 | O21 | C22 | N23 | 0.9° | 0.3° |
| C20 | O21 | C22 | C24 | 179.7° | 180.0° |
| O21 | C20 | C30 | H17 | 0.0° | 0.0° |
| O21 | C20 | C30 | H18 | 120.0° | 120.0° |
| O21 | C20 | C30 | H19 | 120.0° | 120.0° |
| C30 | C20 | O21 | C22 | 179.8° | 180.0° |
| C20 | C30 | H17 | H18 | 120.0° | 120.0° |
| C20 | C30 | H17 | H19 | 120.0° | 120.0° |
| C20 | C30 | H18 | H19 | 120.0° | 120.0° |
| O21 | C22 | N23 | C24 | 178.6° | 179.6° |
| O21 | C22 | C24 | C25 | 12.0° | 0.5° |
| O21 | C22 | C24 | C29 | 167.3° | 179.8° |
| N23 | C22 | C24 | C25 | 169.5° | 180.0° |
| N23 | C22 | C24 | C29 | 11.2° | 0.2° |
| C22 | C24 | C25 | C29 | 179.3° | 179.8° |
| C22 | C24 | C25 | C28 | 179.3° | 180.0° |
| C22 | C24 | C29 | C27 | 178.7° | 180.0° |
| C22 | C24 | C25 | H14 | 0.7° | 0.0° |
| C22 | C24 | C29 | H16 | 1.4° | 0.0° |
| C24 | C25 | C28 | H14 | 180.0° | 180.0° |
| C24 | C25 | C28 | C26 | 0.9° | 0.0° |
| C25 | C24 | C29 | C27 | 0.6° | 0.3° |
| C24 | C25 | C28 | H7 | 179.1° | 179.7° |
| C25 | C24 | C29 | H16 | 179.3° | 179.7° |
| C29 | C24 | C25 | C28 | 0.0° | 0.3° |
| C24 | C29 | C27 | C26 | 0.4° | 0.0° |
| C24 | C29 | C27 | H16 | 180.0° | 180.0° |
| C29 | C24 | C25 | H14 | 180.0° | 179.8° |
| C24 | C29 | C27 | H15 | 179.6° | 179.7° |
| C25 | C28 | C26 | C27 | 1.2° | 0.3° |
| C25 | C28 | C26 | H7 | 180.0° | 179.8° |
| C25 | C28 | C26 | H6 | 178.8° | 180.0° |
| C27 | C26 | C28 | H6 | 180.0° | 179.8° |
| C26 | C27 | C29 | H15 | 180.0° | 179.7° |
| C27 | C26 | C28 | H7 | 178.8° | 180.0° |
| C26 | C27 | C29 | H16 | 179.6° | 180.0° |
| C28 | C26 | C27 | C29 | 0.5° | 0.3° |
| C26 | C28 | C25 | H14 | 179.1° | 180.0° |
| C28 | C26 | C27 | H15 | 179.5° | 180.0° |
| C29 | C27 | C26 | H6 | 179.5° | 180.0° |
| H2 | C8 | C13 | H3 | 1.1° | 0.2° |
| H2 | C8 | C9 | H11 | 4.2° | 0.2° |
| H4 | C17 | C18 | H12 | 161.3° | 180.0° |
| H4 | C17 | C18 | H13 | 41.1° | 60.0° |
| H5 | C17 | C18 | H12 | 80.2° | 60.1° |
| H5 | C17 | C18 | H13 | 159.5° | 180.0° |
| H6 | C26 | C28 | H7 | 1.2° | 0.2° |
| H6 | C26 | C27 | H15 | 0.6° | 0.3° |
| H7 | C28 | C25 | H14 | 0.9° | 0.2° |
| H15 | C27 | C29 | H16 | 0.4° | 0.3° |
| H17 | C30 | H18 | H19 | 120.0° | 120.0° |
