PJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | O25 | sing | 1.43Å | 1.43Å | |
| O25 | C22 | sing | 1.36Å | 1.38Å | |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.42Å | |
| N4 | C1 | doub | 1.30Å | 1.35Å | |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| N5 | C3 | sing | 1.35Å | 1.33Å | |
| C18 | C1 | sing | 1.48Å | 1.48Å | |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.38Å | 1.34Å | |
| C20 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | O24 | sing | 1.36Å | 1.38Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | S6 | doub | 1.71Å | 1.77Å | |
| N2 | N7 | sing | 1.37Å | 1.33Å | |
| N7 | C8 | sing | 1.47Å | 1.26Å | |
| C8 | C9 | sing | 1.51Å | 1.47Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.27Å | |
| C15 | C14 | sing | 1.48Å | 1.51Å | |
| C15 | O17 | sing | 1.35Å | 1.26Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| O17 | H3 | sing | 0.97Å | 0.95Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N7 | H8 | sing | 1.01Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| O24 | H10 | sing | 0.97Å | 0.95Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | O25 | C22 | 126.5° | 117.0° |
| O25 | C26 | H14 | 109.5° | 109.5° |
| O25 | C26 | H15 | 109.5° | 109.5° |
| O25 | C26 | H16 | 109.5° | 109.5° |
| O25 | C22 | C23 | 119.3° | 119.9° |
| O25 | C22 | C21 | 121.0° | 120.0° |
| C23 | C22 | C21 | 119.7° | 120.1° |
| C22 | C23 | C18 | 119.1° | 119.8° |
| C22 | C23 | H12 | 120.4° | 120.1° |
| C22 | C21 | C20 | 120.2° | 120.3° |
| C22 | C21 | H13 | 119.9° | 119.9° |
| C23 | C18 | C1 | 120.3° | 120.1° |
| C23 | C18 | C19 | 122.0° | 119.7° |
| C18 | C23 | H12 | 120.4° | 120.1° |
| N5 | N4 | C1 | 108.4° | 108.0° |
| N4 | N5 | C3 | 104.4° | 107.5° |
| N4 | N5 | H9 | 127.8° | 126.2° |
| N4 | C1 | C18 | 126.4° | 125.7° |
| N4 | C1 | N2 | 106.5° | 108.5° |
| C21 | C20 | C19 | 120.0° | 120.1° |
| C21 | C20 | H11 | 120.0° | 119.9° |
| C20 | C21 | H13 | 119.9° | 119.9° |
| N5 | C3 | N2 | 110.6° | 107.7° |
| N5 | C3 | S6 | 122.7° | 126.2° |
| C3 | N5 | H9 | 127.8° | 126.3° |
| C1 | C18 | C19 | 117.7° | 120.1° |
| C18 | C1 | N2 | 127.1° | 125.7° |
| C18 | C19 | C20 | 118.9° | 119.9° |
| C18 | C19 | O24 | 119.2° | 120.1° |
| C1 | N2 | C3 | 110.0° | 108.3° |
| C1 | N2 | N7 | 129.3° | 125.9° |
| C20 | C19 | O24 | 121.9° | 120.1° |
| C19 | C20 | H11 | 120.0° | 120.0° |
| C19 | O24 | H10 | 109.5° | 114.0° |
| N2 | C3 | S6 | 126.6° | 126.2° |
| C3 | N2 | N7 | 120.6° | 125.8° |
| N2 | N7 | C8 | 114.3° | 111.0° |
| N2 | N7 | H8 | 108.3° | 110.9° |
| N7 | C8 | C9 | 123.5° | 109.5° |
| N7 | C8 | H6 | 105.8° | 109.5° |
| N7 | C8 | H7 | 105.9° | 109.5° |
| C8 | N7 | H8 | 108.2° | 111.0° |
| C8 | C9 | C10 | 121.3° | 120.1° |
| C8 | C9 | C14 | 117.9° | 120.1° |
| C9 | C8 | H6 | 105.8° | 109.5° |
| C9 | C8 | H7 | 105.8° | 109.5° |
| C10 | C9 | C14 | 119.7° | 119.9° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | H1 | 120.2° | 119.9° |
| C9 | C14 | C15 | 120.4° | 120.2° |
| C9 | C14 | C13 | 119.9° | 119.7° |
| C10 | C11 | C12 | 120.6° | 120.3° |
| C11 | C10 | H1 | 120.1° | 119.9° |
| C10 | C11 | H5 | 119.7° | 119.8° |
| O16 | C15 | C14 | 114.1° | 120.0° |
| O16 | C15 | O17 | 123.5° | 120.0° |
| C14 | C15 | O17 | 122.5° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.1° |
| C15 | O17 | H3 | 109.5° | 117.0° |
| C14 | C13 | C12 | 120.0° | 119.9° |
| C14 | C13 | H4 | 120.0° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.2° |
| C11 | C12 | H2 | 120.2° | 119.9° |
| C12 | C11 | H5 | 119.7° | 119.9° |
| C13 | C12 | H2 | 120.1° | 120.0° |
| C12 | C13 | H4 | 120.0° | 120.1° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H16 | 109.4° | 109.4° |
| H15 | C26 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | O25 | C22 | C23 | 130.2° | 180.0° |
| C26 | O25 | C22 | C21 | 51.4° | 0.1° |
| O25 | C26 | H14 | H15 | 120.0° | 120.0° |
| O25 | C26 | H14 | H16 | 120.0° | 120.0° |
| O25 | C26 | H15 | H16 | 120.0° | 120.0° |
| O25 | C22 | C23 | C21 | 178.4° | 179.9° |
| O25 | C22 | C23 | C18 | 176.9° | 180.0° |
| O25 | C22 | C21 | C20 | 178.3° | 179.7° |
| O25 | C22 | C23 | H12 | 3.1° | 0.1° |
| O25 | C22 | C21 | H13 | 1.7° | 0.1° |
| C22 | O25 | C26 | H14 | 180.0° | 180.0° |
| C22 | O25 | C26 | H15 | 60.0° | 60.0° |
| C22 | O25 | C26 | H16 | 60.0° | 60.0° |
| C22 | C23 | C18 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.4° |
| C22 | C23 | C18 | C1 | 179.8° | 180.0° |
| C22 | C23 | C18 | C19 | 2.5° | 0.2° |
| C23 | C22 | C21 | H13 | 179.9° | 180.0° |
| C21 | C22 | C23 | C18 | 1.5° | 0.0° |
| C22 | C21 | C20 | H13 | 180.0° | 179.6° |
| C22 | C21 | C20 | C19 | 0.2° | 0.4° |
| C22 | C21 | C20 | H11 | 179.8° | 179.7° |
| C21 | C22 | C23 | H12 | 178.5° | 180.0° |
| C23 | C18 | C1 | N4 | 66.2° | 60.2° |
| C23 | C18 | C1 | C19 | 177.7° | 179.8° |
| C23 | C18 | C1 | N2 | 115.5° | 119.2° |
| C23 | C18 | C19 | C20 | 2.2° | 0.2° |
| C23 | C18 | C19 | O24 | 177.0° | 179.7° |
| N4 | N5 | C3 | H9 | 180.0° | 180.0° |
| N5 | N4 | C1 | C18 | 179.2° | 180.0° |
| N5 | N4 | C1 | N2 | 2.2° | 0.5° |
| N4 | N5 | C3 | N2 | 1.4° | 0.0° |
| N4 | N5 | C3 | S6 | 179.7° | 180.0° |
| C1 | N4 | N5 | C3 | 2.2° | 0.3° |
| N4 | C1 | C18 | N2 | 178.3° | 179.5° |
| N4 | C1 | C18 | C19 | 111.6° | 120.0° |
| N4 | C1 | N2 | C3 | 1.3° | 0.5° |
| N4 | C1 | N2 | N7 | 178.4° | 179.8° |
| C1 | N4 | N5 | H9 | 177.8° | 179.7° |
| C21 | C20 | C19 | C18 | 0.7° | 0.1° |
| C21 | C20 | C19 | H11 | 180.0° | 179.9° |
| C21 | C20 | C19 | O24 | 178.4° | 180.0° |
| N5 | C3 | N2 | C1 | 0.1° | 0.3° |
| N5 | C3 | N2 | S6 | 178.9° | 180.0° |
| N5 | C3 | N2 | N7 | 177.2° | 180.0° |
| C1 | C18 | C19 | C20 | 179.8° | 180.0° |
| C1 | C18 | C19 | O24 | 0.7° | 0.1° |
| C18 | C1 | N2 | C3 | 180.0° | 180.0° |
| C18 | C1 | N2 | N7 | 3.0° | 0.2° |
| C1 | C18 | C23 | H12 | 0.2° | 0.1° |
| C19 | C18 | C1 | N2 | 66.8° | 60.5° |
| C18 | C19 | C20 | O24 | 179.1° | 179.9° |
| C18 | C19 | O24 | H10 | 180.0° | 96.8° |
| C18 | C19 | C20 | H11 | 179.3° | 180.0° |
| C19 | C18 | C23 | H12 | 177.5° | 179.7° |
| C1 | N2 | C3 | N7 | 177.3° | 179.8° |
| C1 | N2 | C3 | S6 | 179.0° | 179.7° |
| C1 | N2 | N7 | C8 | 122.0° | 73.4° |
| C1 | N2 | N7 | H8 | 117.3° | 50.5° |
| C20 | C19 | O24 | H10 | 0.9° | 83.2° |
| C19 | C20 | C21 | H13 | 179.8° | 180.0° |
| O24 | C19 | C20 | H11 | 1.6° | 0.1° |
| C3 | N2 | N7 | C8 | 61.2° | 106.9° |
| C3 | N2 | N7 | H8 | 59.5° | 129.2° |
| N2 | C3 | N5 | H9 | 178.6° | 180.0° |
| S6 | C3 | N2 | N7 | 1.6° | 0.1° |
| S6 | C3 | N5 | H9 | 0.3° | 0.0° |
| N2 | N7 | C8 | H8 | 120.7° | 123.9° |
| N2 | N7 | C8 | C9 | 171.2° | 180.0° |
| N2 | N7 | C8 | H6 | 66.9° | 59.9° |
| N2 | N7 | C8 | H7 | 49.3° | 60.0° |
| N7 | C8 | C9 | H6 | 121.9° | 120.0° |
| N7 | C8 | C9 | H7 | 121.9° | 120.0° |
| N7 | C8 | C9 | C10 | 14.8° | 100.0° |
| N7 | C8 | C9 | C14 | 153.3° | 80.0° |
| N7 | C8 | H6 | H7 | 113.7° | 120.0° |
| C8 | C9 | C10 | C14 | 167.9° | 180.0° |
| C8 | C9 | C10 | C11 | 174.3° | 180.0° |
| C8 | C9 | C14 | C15 | 9.1° | 0.3° |
| C8 | C9 | C14 | C13 | 174.8° | 179.4° |
| C8 | C9 | C10 | H1 | 5.7° | 0.2° |
| C9 | C8 | H6 | H7 | 113.6° | 120.0° |
| C9 | C8 | N7 | H8 | 50.5° | 56.1° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C9 | C14 | C15 | 177.4° | 179.7° |
| C10 | C9 | C14 | C13 | 6.5° | 0.6° |
| C9 | C10 | C11 | C12 | 2.7° | 0.3° |
| C9 | C10 | C11 | H5 | 177.3° | 179.7° |
| C10 | C9 | C8 | H6 | 107.1° | 20.0° |
| C10 | C9 | C8 | H7 | 136.8° | 140.0° |
| C14 | C9 | C10 | C11 | 6.4° | 0.0° |
| C9 | C14 | C15 | O16 | 58.0° | 0.8° |
| C9 | C14 | C15 | C13 | 176.1° | 179.2° |
| C9 | C14 | C15 | O17 | 120.9° | 179.1° |
| C9 | C14 | C13 | C12 | 2.9° | 0.8° |
| C14 | C9 | C10 | H1 | 173.6° | 179.8° |
| C9 | C14 | C13 | H4 | 177.1° | 179.1° |
| C14 | C9 | C8 | H6 | 84.8° | 160.0° |
| C14 | C9 | C8 | H7 | 31.3° | 40.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C10 | C11 | C12 | H2 | 179.1° | 180.0° |
| O16 | C15 | C14 | O17 | 178.9° | 179.9° |
| O16 | C15 | C14 | C13 | 118.1° | 180.0° |
| O16 | C15 | O17 | H3 | 0.0° | 0.1° |
| C15 | C14 | C13 | C12 | 179.0° | 180.0° |
| C14 | C15 | O17 | H3 | 178.8° | 180.0° |
| C15 | C14 | C13 | H4 | 1.0° | 0.0° |
| O17 | C15 | C14 | C13 | 63.0° | 0.1° |
| C14 | C13 | C12 | C11 | 0.7° | 0.5° |
| C14 | C13 | C12 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | H2 | 179.3° | 179.4° |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 177.3° | 179.9° |
| C11 | C12 | C13 | H4 | 179.3° | 179.5° |
| C13 | C12 | C11 | H5 | 179.1° | 179.9° |
| H1 | C10 | C11 | H5 | 2.7° | 0.1° |
| H2 | C12 | C13 | H4 | 0.7° | 0.6° |
| H2 | C12 | C11 | H5 | 0.9° | 0.0° |
| H6 | C8 | N7 | H8 | 172.4° | 64.0° |
| H7 | C8 | N7 | H8 | 71.4° | 176.1° |
| H11 | C20 | C21 | H13 | 0.2° | 0.1° |
| H14 | C26 | H15 | H16 | 120.0° | 120.0° |
