I59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.42Å | 1.48Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | O12 | sing | 1.43Å | 1.44Å | |
| C11 | P13 | sing | 1.82Å | 1.83Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| P13 | O15 | doub | 1.48Å | 1.56Å | |
| P13 | O16 | sing | 1.61Å | 1.45Å | |
| P13 | O17 | sing | 1.61Å | 1.52Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.7° | 120.9° |
| C2 | C1 | H1 | 119.5° | 119.5° |
| C1 | C2 | C3 | 118.8° | 119.7° |
| C1 | C2 | H2 | 121.0° | 120.1° |
| C6 | C1 | H1 | 118.9° | 119.5° |
| C1 | C6 | C5 | 120.7° | 121.0° |
| C1 | C6 | H6 | 119.6° | 119.5° |
| C3 | C2 | H2 | 120.2° | 120.2° |
| C2 | C3 | C4 | 120.4° | 119.4° |
| C2 | C3 | C7 | 119.3° | 121.3° |
| C4 | C3 | C7 | 120.4° | 119.3° |
| C3 | C4 | C5 | 119.1° | 119.3° |
| C3 | C4 | C10 | 120.3° | 119.4° |
| C3 | C7 | C8 | 119.0° | 119.7° |
| C3 | C7 | H7 | 120.9° | 120.1° |
| C5 | C4 | C10 | 120.7° | 121.2° |
| C4 | C5 | C6 | 119.4° | 119.6° |
| C4 | C5 | H5 | 120.8° | 120.2° |
| C4 | C10 | C9 | 116.8° | 119.6° |
| C4 | C10 | C11 | 120.7° | 120.2° |
| C6 | C5 | H5 | 119.8° | 120.2° |
| C5 | C6 | H6 | 119.7° | 119.5° |
| C8 | C7 | H7 | 120.2° | 120.2° |
| C7 | C8 | C9 | 120.7° | 121.0° |
| C7 | C8 | H8 | 118.7° | 119.5° |
| C9 | C8 | H8 | 120.6° | 119.5° |
| C8 | C9 | C10 | 122.9° | 121.0° |
| C8 | C9 | H9 | 119.2° | 119.5° |
| C10 | C9 | H9 | 117.9° | 119.5° |
| C9 | C10 | C11 | 122.5° | 120.2° |
| C10 | C11 | O12 | 113.4° | 109.4° |
| C10 | C11 | P13 | 114.0° | 109.5° |
| C10 | C11 | H11 | 104.8° | 109.5° |
| O12 | C11 | P13 | 113.7° | 109.4° |
| O12 | C11 | H11 | 105.2° | 109.4° |
| C11 | O12 | H12 | 113.5° | 106.8° |
| P13 | C11 | H11 | 104.5° | 109.6° |
| C11 | P13 | O15 | 102.8° | 109.4° |
| C11 | P13 | O16 | 115.1° | 109.5° |
| C11 | P13 | O17 | 108.8° | 109.6° |
| O15 | P13 | O16 | 113.5° | 109.4° |
| O15 | P13 | O17 | 104.3° | 109.5° |
| O16 | P13 | O17 | 111.4° | 109.4° |
| P13 | O16 | H16 | 115.2° | 106.9° |
| P13 | O17 | H17 | 108.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C1 | C2 | C3 | C7 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| H1 | C1 | C2 | C3 | 179.6° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H1 | C1 | C6 | C5 | 179.5° | 180.0° |
| H1 | C1 | C6 | H6 | 0.5° | 0.0° |
| C2 | C3 | C4 | C7 | 178.4° | 179.8° |
| C2 | C3 | C4 | C5 | 0.9° | 0.5° |
| C2 | C3 | C4 | C10 | 177.3° | 179.7° |
| C2 | C3 | C7 | C8 | 177.4° | 180.0° |
| C2 | C3 | C7 | H7 | 2.6° | 0.0° |
| H2 | C2 | C3 | C4 | 179.6° | 179.8° |
| H2 | C2 | C3 | C7 | 1.2° | 0.0° |
| C3 | C4 | C5 | C10 | 178.2° | 179.3° |
| C3 | C4 | C5 | C6 | 0.8° | 0.5° |
| C3 | C4 | C5 | H5 | 179.2° | 179.7° |
| C4 | C3 | C7 | C8 | 1.1° | 0.2° |
| C4 | C3 | C7 | H7 | 179.0° | 179.8° |
| C3 | C4 | C10 | C9 | 0.3° | 0.4° |
| C3 | C4 | C10 | C11 | 179.3° | 179.8° |
| C7 | C3 | C4 | C5 | 179.4° | 179.7° |
| C7 | C3 | C4 | C10 | 1.1° | 0.5° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C9 | 0.2° | 0.1° |
| C3 | C7 | C8 | H8 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C5 | C4 | C10 | C9 | 178.5° | 179.7° |
| C5 | C4 | C10 | C11 | 1.1° | 0.5° |
| C10 | C4 | C5 | C6 | 177.4° | 179.7° |
| C10 | C4 | C5 | H5 | 2.6° | 0.5° |
| C4 | C10 | C9 | C8 | 0.6° | 0.2° |
| C4 | C10 | C9 | C11 | 179.6° | 179.8° |
| C4 | C10 | C9 | H9 | 179.3° | 179.7° |
| C4 | C10 | C11 | O12 | 97.9° | 161.6° |
| C4 | C10 | C11 | P13 | 130.0° | 78.5° |
| C4 | C10 | C11 | H11 | 16.3° | 41.7° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C7 | C8 | C9 | H9 | 179.3° | 180.0° |
| H7 | C7 | C8 | C9 | 179.8° | 179.9° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 179.8° | 179.9° |
| H8 | C8 | C9 | C10 | 179.4° | 180.0° |
| H8 | C8 | C9 | H9 | 0.7° | 0.1° |
| C9 | C10 | C11 | O12 | 81.7° | 18.1° |
| C9 | C10 | C11 | P13 | 50.4° | 101.8° |
| C9 | C10 | C11 | H11 | 164.1° | 138.1° |
| H9 | C9 | C10 | C11 | 0.3° | 0.0° |
| C10 | C11 | O12 | P13 | 132.4° | 120.0° |
| C10 | C11 | O12 | H11 | 114.0° | 120.0° |
| C10 | C11 | P13 | H11 | 113.8° | 120.1° |
| C10 | C11 | O12 | H12 | 180.0° | 60.0° |
| C10 | C11 | P13 | O15 | 72.9° | 44.6° |
| C10 | C11 | P13 | O16 | 51.1° | 164.6° |
| C10 | C11 | P13 | O17 | 176.9° | 75.4° |
| O12 | C11 | P13 | H11 | 114.1° | 120.0° |
| O12 | C11 | P13 | O15 | 155.1° | 164.6° |
| O12 | C11 | P13 | O16 | 80.9° | 75.5° |
| O12 | C11 | P13 | O17 | 44.8° | 44.6° |
| P13 | C11 | O12 | H12 | 47.6° | 60.0° |
| C11 | P13 | O15 | O16 | 125.1° | 120.0° |
| C11 | P13 | O15 | O17 | 113.5° | 120.1° |
| C11 | P13 | O16 | O17 | 124.4° | 120.1° |
| C11 | P13 | O16 | H16 | 180.0° | 179.9° |
| C11 | P13 | O17 | H17 | 180.0° | 60.0° |
| H11 | C11 | O12 | H12 | 66.1° | 180.0° |
| H11 | C11 | P13 | O15 | 41.0° | 75.5° |
| H11 | C11 | P13 | O16 | 165.0° | 44.5° |
| H11 | C11 | P13 | O17 | 69.3° | 164.5° |
| O15 | P13 | O16 | O17 | 117.4° | 119.9° |
| O15 | P13 | O16 | H16 | 61.9° | 60.0° |
| O15 | P13 | O17 | H17 | 70.8° | 180.0° |
| O16 | P13 | O17 | H17 | 52.0° | 60.1° |
| O17 | P13 | O16 | H16 | 55.5° | 60.0° |
