4IP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | P1 | sing | 1.61Å | 1.60Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | P3 | sing | 1.61Å | 1.60Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | P4 | sing | 1.61Å | 1.62Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | P5 | sing | 1.61Å | 1.62Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| P1 | O1P | doub | 1.48Å | 1.48Å | |
| P1 | O2P | sing | 1.61Å | 1.48Å | |
| P1 | O3P | sing | 1.61Å | 1.48Å | |
| O2P | HO2P | sing | 0.97Å | 0.95Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å | |
| P3 | O4P | doub | 1.48Å | 1.49Å | |
| P3 | O5P | sing | 1.61Å | 1.48Å | |
| P3 | O6P | sing | 1.61Å | 1.49Å | |
| O5P | HO5P | sing | 0.97Å | 0.95Å | |
| O6P | HO6P | sing | 0.97Å | 0.95Å | |
| P4 | O7P | sing | 1.61Å | 1.48Å | |
| P4 | O8P | sing | 1.61Å | 1.48Å | |
| P4 | O9P | doub | 1.48Å | 1.48Å | |
| O7P | HO7P | sing | 0.97Å | 0.95Å | |
| O8P | HO8P | sing | 0.97Å | 0.95Å | |
| P5 | OPF | sing | 1.61Å | 1.48Å | |
| P5 | OPG | doub | 1.48Å | 1.49Å | |
| P5 | OPH | sing | 1.61Å | 1.48Å | |
| OPF | HOP1 | sing | 0.97Å | 0.95Å | |
| OPH | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 107.2° | 109.5° |
| O1 | C1 | C6 | 110.8° | 109.5° |
| O1 | C1 | H1 | 110.4° | 109.5° |
| C1 | O1 | P1 | 122.1° | 123.0° |
| C2 | C1 | C6 | 110.8° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C1 | C2 | O2 | 109.4° | 109.4° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C6 | C1 | H1 | 108.6° | 109.4° |
| C1 | C6 | C5 | 109.8° | 109.5° |
| C1 | C6 | O6 | 103.3° | 109.5° |
| C1 | C6 | H6 | 111.1° | 109.5° |
| O1 | P1 | O1P | 106.8° | 109.5° |
| O1 | P1 | O2P | 103.0° | 109.5° |
| O1 | P1 | O3P | 106.5° | 109.5° |
| O2 | C2 | C3 | 110.6° | 109.5° |
| O2 | C2 | H2 | 109.8° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 108.6° | 109.4° |
| C2 | C3 | O3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 110.2° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| O3 | C3 | C4 | 109.3° | 109.4° |
| O3 | C3 | H3 | 110.2° | 109.5° |
| C3 | O3 | P3 | 122.8° | 123.0° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C3 | C4 | O4 | 108.0° | 109.5° |
| C3 | C4 | C5 | 111.1° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| O3 | P3 | O4P | 106.5° | 109.5° |
| O3 | P3 | O5P | 103.0° | 109.5° |
| O3 | P3 | O6P | 107.8° | 109.5° |
| O4 | C4 | C5 | 109.8° | 109.5° |
| O4 | C4 | H4 | 110.1° | 109.5° |
| C4 | O4 | P4 | 125.2° | 123.0° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C4 | C5 | O5 | 107.1° | 109.5° |
| C4 | C5 | C6 | 110.2° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| O4 | P4 | O7P | 108.4° | 109.5° |
| O4 | P4 | O8P | 101.4° | 109.5° |
| O4 | P4 | O9P | 107.0° | 109.5° |
| O5 | C5 | C6 | 110.5° | 109.5° |
| O5 | C5 | H5 | 110.5° | 109.5° |
| C5 | O5 | P5 | 124.4° | 123.0° |
| C6 | C5 | H5 | 109.2° | 109.4° |
| C5 | C6 | O6 | 108.6° | 109.5° |
| C5 | C6 | H6 | 111.1° | 109.4° |
| O5 | P5 | OPF | 107.5° | 109.5° |
| O5 | P5 | OPG | 107.0° | 109.5° |
| O5 | P5 | OPH | 102.9° | 109.5° |
| O6 | C6 | H6 | 112.7° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O1P | P1 | O2P | 114.8° | 109.5° |
| O1P | P1 | O3P | 112.3° | 109.5° |
| O2P | P1 | O3P | 112.5° | 109.4° |
| P1 | O2P | HO2P | 109.5° | 114.0° |
| P1 | O3P | HO3P | 109.5° | 114.0° |
| O4P | P3 | O5P | 114.3° | 109.4° |
| O4P | P3 | O6P | 112.9° | 109.4° |
| O5P | P3 | O6P | 111.5° | 109.5° |
| P3 | O5P | HO5P | 109.5° | 114.1° |
| P3 | O6P | HO6P | 109.5° | 114.0° |
| O7P | P4 | O8P | 113.9° | 109.5° |
| O7P | P4 | O9P | 114.0° | 109.5° |
| P4 | O7P | HO7P | 109.5° | 114.0° |
| O8P | P4 | O9P | 111.1° | 109.5° |
| P4 | O8P | HO8P | 109.5° | 114.0° |
| OPF | P5 | OPG | 112.5° | 109.4° |
| OPF | P5 | OPH | 114.9° | 109.5° |
| P5 | OPF | HOP1 | 109.5° | 114.0° |
| OPG | P5 | OPH | 111.3° | 109.4° |
| P5 | OPH | HOP3 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 121.1° | 120.0° |
| O1 | C1 | C2 | H1 | 119.5° | 120.0° |
| O1 | C1 | C6 | H1 | 121.5° | 120.0° |
| O1 | C1 | C2 | O2 | 58.1° | 60.0° |
| O1 | C1 | C2 | C3 | 179.6° | 180.0° |
| O1 | C1 | C2 | H2 | 61.7° | 60.0° |
| O1 | C1 | C6 | C5 | 176.2° | 180.0° |
| O1 | C1 | C6 | O6 | 68.2° | 60.0° |
| O1 | C1 | C6 | H6 | 52.9° | 60.1° |
| C1 | O1 | P1 | O1P | 178.8° | 55.0° |
| C1 | O1 | P1 | O2P | 57.6° | 175.0° |
| C1 | O1 | P1 | O3P | 61.0° | 65.0° |
| C2 | C1 | C6 | H1 | 119.6° | 120.0° |
| C2 | C1 | O1 | P1 | 114.0° | 120.0° |
| C1 | C2 | O2 | C3 | 121.2° | 120.0° |
| C1 | C2 | O2 | H2 | 119.0° | 120.0° |
| C1 | C2 | C3 | H2 | 118.6° | 120.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| C1 | C2 | C3 | O3 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 58.8° | 60.0° |
| C1 | C2 | C3 | H3 | 60.5° | 60.0° |
| C2 | C1 | C6 | C5 | 57.3° | 60.0° |
| C2 | C1 | C6 | O6 | 172.9° | 180.0° |
| C2 | C1 | C6 | H6 | 66.0° | 60.0° |
| C6 | C1 | O1 | P1 | 124.9° | 120.0° |
| C6 | C1 | C2 | O2 | 63.0° | 60.0° |
| C6 | C1 | C2 | C3 | 58.6° | 60.0° |
| C6 | C1 | C2 | H2 | 177.2° | 180.0° |
| C1 | C6 | C5 | C4 | 56.1° | 60.0° |
| C1 | C6 | C5 | O5 | 174.3° | 180.0° |
| C1 | C6 | C5 | O6 | 112.2° | 120.1° |
| C1 | C6 | C5 | H6 | 123.3° | 120.0° |
| C1 | C6 | C5 | H5 | 63.9° | 60.0° |
| C1 | C6 | O6 | H6 | 119.9° | 120.0° |
| C1 | C6 | O6 | HO6 | 180.0° | 60.0° |
| H1 | C1 | O1 | P1 | 4.5° | 0.0° |
| H1 | C1 | C2 | O2 | 177.6° | 180.0° |
| H1 | C1 | C2 | C3 | 60.9° | 60.0° |
| H1 | C1 | C2 | H2 | 57.8° | 60.0° |
| H1 | C1 | C6 | C5 | 62.3° | 60.0° |
| H1 | C1 | C6 | O6 | 53.3° | 60.0° |
| H1 | C1 | C6 | H6 | 174.4° | 180.0° |
| O1 | P1 | O1P | O2P | 113.4° | 120.0° |
| O1 | P1 | O1P | O3P | 116.4° | 120.0° |
| O1 | P1 | O2P | O3P | 114.3° | 120.0° |
| O1 | P1 | O2P | HO2P | 115.6° | 180.0° |
| O1 | P1 | O3P | HO3P | 116.5° | 60.0° |
| O2 | C2 | C3 | H2 | 120.5° | 120.0° |
| O2 | C2 | C3 | O3 | 58.1° | 60.0° |
| O2 | C2 | C3 | C4 | 62.1° | 60.0° |
| O2 | C2 | C3 | H3 | 178.6° | 180.0° |
| C3 | C2 | O2 | HO2 | 58.8° | 179.9° |
| C2 | C3 | O3 | C4 | 120.7° | 120.0° |
| C2 | C3 | O3 | H3 | 119.7° | 120.1° |
| C2 | C3 | C4 | H3 | 119.3° | 120.0° |
| C2 | C3 | O3 | P3 | 122.4° | 120.0° |
| C2 | C3 | C4 | O4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 58.8° | 60.0° |
| C2 | C3 | C4 | H4 | 61.1° | 60.0° |
| H2 | C2 | O2 | HO2 | 61.0° | 59.9° |
| H2 | C2 | C3 | O3 | 62.4° | 60.0° |
| H2 | C2 | C3 | C4 | 177.4° | 180.0° |
| H2 | C2 | C3 | H3 | 58.1° | 60.0° |
| O3 | C3 | C4 | H3 | 120.4° | 120.0° |
| O3 | C3 | C4 | O4 | 60.4° | 60.0° |
| O3 | C3 | C4 | C5 | 179.1° | 180.0° |
| O3 | C3 | C4 | H4 | 59.2° | 60.0° |
| C3 | O3 | P3 | O4P | 179.7° | 55.0° |
| C3 | O3 | P3 | O5P | 59.7° | 175.0° |
| C3 | O3 | P3 | O6P | 58.3° | 64.9° |
| C4 | C3 | O3 | P3 | 116.9° | 120.0° |
| C3 | C4 | O4 | C5 | 121.3° | 120.0° |
| C3 | C4 | O4 | H4 | 118.8° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | O4 | P4 | 113.6° | 120.0° |
| C3 | C4 | C5 | O5 | 177.7° | 180.0° |
| C3 | C4 | C5 | C6 | 57.5° | 60.0° |
| C3 | C4 | C5 | H5 | 62.5° | 60.0° |
| H3 | C3 | O3 | P3 | 2.7° | 0.1° |
| H3 | C3 | C4 | O4 | 60.0° | 60.0° |
| H3 | C3 | C4 | C5 | 60.6° | 60.0° |
| H3 | C3 | C4 | H4 | 179.5° | 180.0° |
| O3 | P3 | O4P | O5P | 113.0° | 120.0° |
| O3 | P3 | O4P | O6P | 118.1° | 120.0° |
| O3 | P3 | O5P | O6P | 115.4° | 120.0° |
| O3 | P3 | O5P | HO5P | 115.1° | 180.0° |
| O3 | P3 | O6P | HO6P | 117.3° | 60.0° |
| O4 | C4 | C5 | H4 | 120.6° | 120.0° |
| O4 | C4 | C5 | O5 | 62.8° | 60.0° |
| O4 | C4 | C5 | C6 | 176.9° | 180.0° |
| O4 | C4 | C5 | H5 | 57.0° | 60.0° |
| C4 | O4 | P4 | O7P | 2.2° | 175.0° |
| C4 | O4 | P4 | O8P | 118.1° | 65.0° |
| C4 | O4 | P4 | O9P | 125.5° | 55.0° |
| C5 | C4 | O4 | P4 | 125.1° | 120.0° |
| C4 | C5 | O5 | C6 | 120.0° | 120.0° |
| C4 | C5 | O5 | H5 | 119.0° | 120.0° |
| C4 | C5 | C6 | H5 | 120.1° | 120.0° |
| C4 | C5 | O5 | P5 | 154.8° | 120.0° |
| C4 | C5 | C6 | O6 | 168.4° | 180.0° |
| C4 | C5 | C6 | H6 | 67.1° | 60.0° |
| H4 | C4 | O4 | P4 | 5.3° | 0.0° |
| H4 | C4 | C5 | O5 | 57.8° | 60.0° |
| H4 | C4 | C5 | C6 | 62.5° | 60.0° |
| H4 | C4 | C5 | H5 | 177.5° | 180.0° |
| O4 | P4 | O7P | O8P | 112.1° | 120.0° |
| O4 | P4 | O7P | O9P | 119.0° | 120.1° |
| O4 | P4 | O8P | O9P | 113.4° | 120.1° |
| O4 | P4 | O7P | HO7P | 119.0° | 180.0° |
| O4 | P4 | O8P | HO8P | 113.4° | 59.9° |
| O5 | C5 | C6 | H5 | 121.8° | 120.0° |
| O5 | C5 | C6 | O6 | 73.5° | 60.0° |
| O5 | C5 | C6 | H6 | 51.0° | 60.0° |
| C5 | O5 | P5 | OPF | 54.2° | 175.0° |
| C5 | O5 | P5 | OPG | 175.2° | 55.0° |
| C5 | O5 | P5 | OPH | 67.4° | 65.0° |
| C6 | C5 | O5 | P5 | 85.2° | 120.0° |
| C5 | C6 | O6 | H6 | 123.5° | 119.9° |
| C5 | C6 | O6 | HO6 | 63.5° | 179.9° |
| H5 | C5 | O5 | P5 | 35.8° | 0.0° |
| H5 | C5 | C6 | O6 | 48.3° | 60.0° |
| H5 | C5 | C6 | H6 | 172.8° | 180.0° |
| O5 | P5 | OPF | OPG | 117.5° | 120.0° |
| O5 | P5 | OPF | OPH | 113.8° | 120.1° |
| O5 | P5 | OPG | OPH | 111.7° | 120.0° |
| O5 | P5 | OPF | HOP1 | 117.5° | 180.0° |
| O5 | P5 | OPH | HOP3 | 114.3° | 60.0° |
| H6 | C6 | O6 | HO6 | 60.1° | 60.0° |
| O1P | P1 | O2P | O3P | 130.0° | 120.0° |
| O1P | P1 | O2P | HO2P | 0.0° | 59.9° |
| O1P | P1 | O3P | HO3P | 0.0° | 180.0° |
| O2P | P1 | O3P | HO3P | 131.3° | 60.0° |
| O3P | P1 | O2P | HO2P | 130.0° | 60.1° |
| O4P | P3 | O5P | O6P | 129.5° | 120.0° |
| O4P | P3 | O5P | HO5P | 0.0° | 60.0° |
| O4P | P3 | O6P | HO6P | 0.0° | 180.0° |
| O5P | P3 | O6P | HO6P | 130.3° | 60.0° |
| O6P | P3 | O5P | HO5P | 129.5° | 59.9° |
| O7P | P4 | O8P | O9P | 130.4° | 120.0° |
| O7P | P4 | O8P | HO8P | 130.4° | 60.0° |
| O8P | P4 | O7P | HO7P | 129.0° | 60.0° |
| O9P | P4 | O7P | HO7P | 0.0° | 60.0° |
| O9P | P4 | O8P | HO8P | 0.0° | 180.0° |
| OPF | P5 | OPG | OPH | 130.5° | 120.0° |
| OPF | P5 | OPH | HOP3 | 129.3° | 60.0° |
| OPG | P5 | OPF | HOP1 | 0.0° | 60.0° |
| OPG | P5 | OPH | HOP3 | 0.0° | 179.9° |
| OPH | P5 | OPF | HOP1 | 128.7° | 59.9° |
