IJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| N14 | C3 | sing | 1.34Å | 1.33Å | Aromatic |
| O26 | P24 | doub | 1.48Å | 1.56Å | |
| N12 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.42Å | 1.48Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | O9 | sing | 1.43Å | 1.44Å | |
| P24 | O25 | sing | 1.61Å | 1.51Å | |
| P24 | O27 | sing | 1.61Å | 1.52Å | |
| P24 | C23 | sing | 1.82Å | 1.82Å | |
| C11 | C2 | sing | 1.42Å | 1.48Å | Aromatic |
| C11 | N16 | sing | 1.38Å | 1.40Å | |
| C2 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C19 | sing | 1.53Å | 1.53Å | |
| C5 | O9 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.40Å | 1.49Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| N16 | C21 | sing | 1.47Å | 1.46Å | |
| N16 | C17 | sing | 1.47Å | 1.45Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| O27 | H1 | sing | 0.97Å | 0.95Å | |
| O25 | H2 | sing | 0.97Å | 0.95Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C23 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | N12 | 124.6° | 122.9° |
| C13 | N14 | C3 | 119.4° | 120.5° |
| N14 | C13 | H16 | 117.7° | 118.5° |
| C13 | N12 | C11 | 122.5° | 121.5° |
| N12 | C13 | H16 | 117.7° | 118.5° |
| N14 | C3 | C4 | 118.6° | 121.9° |
| N14 | C3 | C2 | 120.2° | 118.7° |
| O26 | P24 | O25 | 110.6° | 109.5° |
| O26 | P24 | O27 | 116.0° | 109.4° |
| O26 | P24 | C23 | 112.0° | 109.5° |
| N12 | C11 | C2 | 116.5° | 118.2° |
| N12 | C11 | N16 | 121.0° | 120.9° |
| C4 | C3 | C2 | 121.2° | 119.4° |
| C3 | C4 | C5 | 118.6° | 119.5° |
| C3 | C4 | H17 | 120.7° | 120.3° |
| C3 | C2 | C11 | 116.8° | 118.1° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C4 | C5 | O9 | 115.0° | 119.6° |
| C4 | C5 | C6 | 121.1° | 120.7° |
| C5 | C4 | H17 | 120.7° | 120.2° |
| C10 | O9 | C5 | 111.5° | 117.0° |
| O9 | C10 | H18 | 109.5° | 109.5° |
| O9 | C10 | H19 | 109.4° | 109.5° |
| O9 | C10 | H20 | 109.5° | 109.5° |
| O25 | P24 | O27 | 101.9° | 109.5° |
| O25 | P24 | C23 | 108.2° | 109.5° |
| P24 | O25 | H2 | 109.5° | 114.0° |
| O27 | P24 | C23 | 107.4° | 109.5° |
| P24 | O27 | H1 | 109.5° | 114.0° |
| P24 | C23 | C22 | 112.5° | 109.5° |
| P24 | C23 | H3 | 108.7° | 109.5° |
| P24 | C23 | H4 | 108.7° | 109.5° |
| C2 | C11 | N16 | 122.5° | 120.9° |
| C11 | C2 | C1 | 122.4° | 121.9° |
| C11 | N16 | C21 | 121.8° | 111.0° |
| C11 | N16 | C17 | 119.9° | 111.0° |
| C2 | C1 | C6 | 118.4° | 119.7° |
| C2 | C1 | H21 | 120.8° | 120.2° |
| C23 | C22 | C19 | 112.3° | 109.4° |
| C22 | C23 | H3 | 108.7° | 109.5° |
| C22 | C23 | H4 | 108.7° | 109.5° |
| C23 | C22 | H5 | 108.7° | 109.5° |
| C23 | C22 | H6 | 108.8° | 109.5° |
| C22 | C19 | C18 | 108.5° | 109.5° |
| C22 | C19 | C20 | 108.2° | 109.5° |
| C19 | C22 | H5 | 108.8° | 109.5° |
| C19 | C22 | H6 | 108.8° | 109.5° |
| C22 | C19 | H7 | 109.4° | 109.6° |
| O9 | C5 | C6 | 123.9° | 119.7° |
| C5 | C6 | C1 | 120.0° | 120.7° |
| C5 | C6 | O7 | 120.9° | 119.6° |
| C19 | C18 | C17 | 113.3° | 109.3° |
| C18 | C19 | C20 | 111.9° | 109.2° |
| C18 | C19 | H7 | 109.4° | 109.5° |
| C19 | C18 | H8 | 108.5° | 109.5° |
| C19 | C18 | H9 | 108.5° | 109.5° |
| C18 | C17 | N16 | 105.0° | 109.5° |
| C17 | C18 | H8 | 108.5° | 109.4° |
| C17 | C18 | H9 | 108.5° | 109.5° |
| C18 | C17 | H10 | 110.6° | 109.5° |
| C18 | C17 | H11 | 110.6° | 109.5° |
| C21 | N16 | C17 | 118.3° | 111.2° |
| N16 | C21 | C20 | 107.1° | 109.5° |
| N16 | C21 | H14 | 110.0° | 109.5° |
| N16 | C21 | H15 | 110.1° | 109.4° |
| N16 | C17 | H10 | 110.6° | 109.4° |
| N16 | C17 | H11 | 110.5° | 109.5° |
| C19 | C20 | C21 | 114.7° | 109.3° |
| C20 | C19 | H7 | 109.4° | 109.5° |
| C19 | C20 | H12 | 108.1° | 109.5° |
| C19 | C20 | H13 | 108.1° | 109.5° |
| C21 | C20 | H12 | 108.1° | 109.5° |
| C21 | C20 | H13 | 108.2° | 109.5° |
| C20 | C21 | H14 | 110.1° | 109.5° |
| C20 | C21 | H15 | 110.1° | 109.4° |
| C1 | C6 | O7 | 119.1° | 119.7° |
| C6 | C1 | H21 | 120.8° | 120.1° |
| C6 | O7 | C8 | 118.4° | 117.0° |
| O7 | C8 | H22 | 109.5° | 109.5° |
| O7 | C8 | H23 | 109.5° | 109.5° |
| O7 | C8 | H24 | 109.5° | 109.5° |
| H3 | C23 | H4 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.6° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| H18 | C10 | H20 | 109.4° | 109.4° |
| H19 | C10 | H20 | 109.5° | 109.5° |
| H22 | C8 | H23 | 109.5° | 109.5° |
| H22 | C8 | H24 | 109.5° | 109.4° |
| H23 | C8 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | N12 | H16 | 180.0° | 179.7° |
| N14 | C13 | N12 | C11 | 0.6° | 0.0° |
| C13 | N14 | C3 | C4 | 179.3° | 180.0° |
| C13 | N14 | C3 | C2 | 1.0° | 0.5° |
| N12 | C13 | N14 | C3 | 1.3° | 0.2° |
| C13 | N12 | C11 | C2 | 0.3° | 0.0° |
| C13 | N12 | C11 | N16 | 179.7° | 179.7° |
| N14 | C3 | C4 | C2 | 179.7° | 179.5° |
| N14 | C3 | C4 | C5 | 179.5° | 180.0° |
| N14 | C3 | C2 | C11 | 0.2° | 0.5° |
| N14 | C3 | C2 | C1 | 179.6° | 179.4° |
| C3 | N14 | C13 | H16 | 178.7° | 180.0° |
| N14 | C3 | C4 | H17 | 0.4° | 0.1° |
| O26 | P24 | O25 | O27 | 123.9° | 120.0° |
| O26 | P24 | O25 | C23 | 123.0° | 120.0° |
| O26 | P24 | O27 | C23 | 126.2° | 120.0° |
| O26 | P24 | C23 | C22 | 29.9° | 55.0° |
| O26 | P24 | O27 | H1 | 0.0° | 180.0° |
| O26 | P24 | O25 | H2 | 0.0° | 60.0° |
| O26 | P24 | C23 | H3 | 90.5° | 175.0° |
| O26 | P24 | C23 | H4 | 150.4° | 65.0° |
| N12 | C11 | C2 | C3 | 0.4° | 0.2° |
| N12 | C11 | C2 | N16 | 179.4° | 179.8° |
| N12 | C11 | C2 | C1 | 179.8° | 179.7° |
| N12 | C11 | N16 | C21 | 66.2° | 62.0° |
| N12 | C11 | N16 | C17 | 113.5° | 62.2° |
| C11 | N12 | C13 | H16 | 179.4° | 179.7° |
| C3 | C4 | C5 | H17 | 180.0° | 179.9° |
| C4 | C3 | C2 | C11 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C5 | O9 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C11 | C1 | 179.8° | 179.9° |
| C3 | C2 | C11 | N16 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 1.3° |
| C2 | C3 | C4 | H17 | 179.9° | 179.4° |
| C3 | C2 | C1 | H21 | 179.9° | 180.0° |
| C4 | C5 | O9 | C10 | 32.7° | 0.0° |
| C4 | C5 | O9 | C6 | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 1.2° |
| C4 | C5 | C6 | O7 | 179.7° | 180.0° |
| C10 | O9 | C5 | C6 | 146.5° | 180.0° |
| O9 | C10 | H18 | H19 | 120.0° | 120.0° |
| O9 | C10 | H18 | H20 | 120.0° | 120.0° |
| O9 | C10 | H19 | H20 | 120.0° | 120.0° |
| O25 | P24 | O27 | C23 | 113.7° | 120.0° |
| O25 | P24 | C23 | C22 | 92.2° | 175.0° |
| O25 | P24 | O27 | H1 | 120.2° | 60.0° |
| O25 | P24 | C23 | H3 | 147.3° | 65.0° |
| O25 | P24 | C23 | H4 | 28.2° | 55.0° |
| O27 | P24 | C23 | C22 | 158.4° | 65.0° |
| O27 | P24 | O25 | H2 | 123.9° | 60.0° |
| O27 | P24 | C23 | H3 | 38.0° | 55.0° |
| O27 | P24 | C23 | H4 | 81.1° | 175.0° |
| P24 | C23 | C22 | H3 | 120.4° | 120.0° |
| P24 | C23 | C22 | H4 | 120.4° | 120.0° |
| P24 | C23 | C22 | C19 | 132.4° | 180.0° |
| C23 | P24 | O27 | H1 | 126.2° | 60.0° |
| C23 | P24 | O25 | H2 | 123.0° | 180.0° |
| P24 | C23 | H3 | H4 | 118.6° | 120.0° |
| P24 | C23 | C22 | H5 | 11.9° | 60.0° |
| P24 | C23 | C22 | H6 | 107.2° | 60.0° |
| C2 | C11 | N16 | C21 | 114.4° | 117.8° |
| C2 | C11 | N16 | C17 | 65.9° | 118.0° |
| C11 | C2 | C1 | C6 | 179.9° | 178.8° |
| C11 | C2 | C1 | H21 | 0.1° | 0.1° |
| N16 | C11 | C2 | C1 | 0.4° | 0.1° |
| C11 | N16 | C17 | C18 | 114.9° | 174.2° |
| C11 | N16 | C21 | C17 | 179.7° | 124.1° |
| C11 | N16 | C21 | C20 | 119.4° | 174.2° |
| C11 | N16 | C17 | H10 | 125.8° | 65.8° |
| C11 | N16 | C17 | H11 | 4.4° | 54.1° |
| C11 | N16 | C21 | H14 | 121.0° | 54.1° |
| C11 | N16 | C21 | H15 | 0.2° | 65.9° |
| C2 | C1 | C6 | C5 | 0.2° | 1.8° |
| C2 | C1 | C6 | H21 | 180.0° | 178.7° |
| C2 | C1 | C6 | O7 | 179.6° | 179.4° |
| C23 | C22 | C19 | H5 | 120.4° | 120.0° |
| C23 | C22 | C19 | H6 | 120.4° | 120.0° |
| C23 | C22 | C19 | C18 | 83.7° | 175.1° |
| C23 | C22 | C19 | C20 | 154.7° | 65.2° |
| C22 | C23 | H3 | H4 | 118.6° | 120.0° |
| C23 | C22 | H5 | H6 | 118.7° | 120.0° |
| C23 | C22 | C19 | H7 | 35.6° | 55.0° |
| C22 | C19 | C18 | C20 | 119.2° | 119.9° |
| C22 | C19 | C18 | H7 | 119.3° | 120.1° |
| C22 | C19 | C18 | C17 | 168.5° | 177.6° |
| C22 | C19 | C20 | H7 | 119.1° | 120.2° |
| C22 | C19 | C20 | C21 | 163.7° | 177.5° |
| C19 | C22 | C23 | H3 | 107.2° | 60.0° |
| C19 | C22 | C23 | H4 | 11.9° | 60.0° |
| C19 | C22 | H5 | H6 | 118.7° | 120.0° |
| C22 | C19 | C18 | H8 | 71.0° | 62.5° |
| C22 | C19 | C18 | H9 | 47.9° | 57.6° |
| C22 | C19 | C20 | H12 | 42.9° | 57.6° |
| C22 | C19 | C20 | H13 | 75.6° | 62.6° |
| O9 | C5 | C6 | C1 | 179.4° | 178.8° |
| O9 | C5 | C6 | O7 | 1.2° | 0.0° |
| O9 | C5 | C4 | H17 | 0.6° | 0.1° |
| C5 | O9 | C10 | H18 | 180.0° | 180.0° |
| C5 | O9 | C10 | H19 | 60.0° | 60.0° |
| C5 | O9 | C10 | H20 | 60.0° | 60.0° |
| C5 | C6 | C1 | O7 | 179.4° | 178.8° |
| C5 | C6 | O7 | C8 | 169.8° | 180.0° |
| C6 | C5 | C4 | H17 | 179.8° | 179.9° |
| C5 | C6 | C1 | H21 | 179.8° | 179.5° |
| C19 | C18 | C17 | H8 | 120.6° | 120.0° |
| C19 | C18 | C17 | H9 | 120.6° | 120.0° |
| C19 | C18 | C17 | N16 | 55.7° | 59.2° |
| C18 | C19 | C20 | H7 | 121.5° | 119.9° |
| C18 | C19 | C20 | C21 | 44.2° | 57.6° |
| C18 | C19 | C22 | H5 | 36.7° | 55.1° |
| C18 | C19 | C22 | H6 | 155.8° | 64.9° |
| C19 | C18 | H8 | H9 | 118.3° | 120.1° |
| C19 | C18 | C17 | H10 | 63.6° | 60.8° |
| C19 | C18 | C17 | H11 | 175.0° | 179.2° |
| C18 | C19 | C20 | H12 | 76.5° | 62.3° |
| C18 | C19 | C20 | H13 | 165.0° | 177.5° |
| C18 | C17 | N16 | C21 | 64.8° | 61.7° |
| C18 | C17 | N16 | H10 | 119.3° | 120.0° |
| C18 | C17 | N16 | H11 | 119.3° | 120.0° |
| C17 | C18 | C19 | C20 | 49.2° | 57.7° |
| C17 | C18 | C19 | H7 | 72.2° | 62.3° |
| C17 | C18 | H8 | H9 | 118.2° | 120.0° |
| C18 | C17 | H10 | H11 | 122.1° | 120.0° |
| N16 | C21 | C20 | C19 | 46.5° | 59.1° |
| N16 | C21 | C20 | H14 | 119.6° | 120.1° |
| N16 | C21 | C20 | H15 | 119.6° | 119.9° |
| C21 | N16 | C17 | H10 | 54.5° | 58.2° |
| C21 | N16 | C17 | H11 | 175.9° | 178.2° |
| N16 | C21 | C20 | H12 | 74.3° | 60.8° |
| N16 | C21 | C20 | H13 | 167.2° | 179.0° |
| N16 | C21 | H14 | H15 | 121.1° | 119.9° |
| C17 | N16 | C21 | C20 | 60.3° | 61.7° |
| N16 | C17 | C18 | H8 | 176.3° | 179.1° |
| N16 | C17 | C18 | H9 | 64.9° | 60.8° |
| N16 | C17 | H10 | H11 | 122.0° | 120.0° |
| C17 | N16 | C21 | H14 | 59.3° | 178.2° |
| C17 | N16 | C21 | H15 | 180.0° | 58.2° |
| C19 | C20 | C21 | H12 | 120.7° | 120.0° |
| C19 | C20 | C21 | H13 | 120.8° | 119.9° |
| C20 | C19 | C22 | H5 | 84.9° | 174.9° |
| C20 | C19 | C22 | H6 | 34.2° | 54.8° |
| C20 | C19 | C18 | H8 | 169.7° | 177.6° |
| C20 | C19 | C18 | H9 | 71.4° | 62.3° |
| C19 | C20 | H12 | H13 | 117.6° | 120.1° |
| C19 | C20 | C21 | H14 | 73.2° | 179.2° |
| C19 | C20 | C21 | H15 | 166.1° | 60.8° |
| C21 | C20 | C19 | H7 | 77.2° | 62.3° |
| C21 | C20 | H12 | H13 | 117.7° | 120.1° |
| C20 | C21 | H14 | H15 | 121.1° | 120.0° |
| C1 | C6 | O7 | C8 | 9.6° | 1.2° |
| O7 | C6 | C1 | H21 | 0.4° | 0.7° |
| C6 | O7 | C8 | H22 | 180.0° | 180.0° |
| C6 | O7 | C8 | H23 | 60.0° | 60.0° |
| C6 | O7 | C8 | H24 | 60.0° | 60.0° |
| O7 | C8 | H22 | H23 | 120.0° | 120.0° |
| O7 | C8 | H22 | H24 | 120.0° | 120.0° |
| O7 | C8 | H23 | H24 | 120.0° | 120.0° |
| H3 | C23 | C22 | H5 | 132.4° | 180.0° |
| H3 | C23 | C22 | H6 | 13.3° | 60.0° |
| H4 | C23 | C22 | H5 | 108.5° | 60.0° |
| H4 | C23 | C22 | H6 | 132.4° | 180.0° |
| H5 | C22 | C19 | H7 | 156.0° | 65.0° |
| H6 | C22 | C19 | H7 | 84.9° | 175.0° |
| H7 | C19 | C18 | H8 | 48.3° | 57.6° |
| H7 | C19 | C18 | H9 | 167.2° | 177.8° |
| H7 | C19 | C20 | H12 | 162.0° | 177.8° |
| H7 | C19 | C20 | H13 | 43.6° | 57.6° |
| H8 | C18 | C17 | H10 | 56.9° | 59.2° |
| H8 | C18 | C17 | H11 | 64.5° | 60.8° |
| H9 | C18 | C17 | H10 | 175.8° | 179.3° |
| H9 | C18 | C17 | H11 | 54.4° | 59.2° |
| H12 | C20 | C21 | H14 | 166.1° | 59.3° |
| H12 | C20 | C21 | H15 | 45.4° | 179.3° |
| H13 | C20 | C21 | H14 | 47.6° | 60.9° |
| H13 | C20 | C21 | H15 | 73.1° | 59.1° |
| H18 | C10 | H19 | H20 | 120.0° | 120.0° |
| H22 | C8 | H23 | H24 | 120.0° | 119.9° |
