ITO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C4 | sing | 1.74Å | 1.74Å | |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| O3 | P1 | doub | 1.48Å | 1.50Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.31Å | 1.33Å | Aromatic |
| O5 | P1 | sing | 1.61Å | 1.54Å | |
| C6 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| P1 | C7 | sing | 1.81Å | 1.82Å | |
| P1 | O4 | sing | 1.61Å | 1.54Å | |
| C3 | CL | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N | doub | 1.34Å | 1.37Å | Aromatic |
| C | N | sing | 1.31Å | 1.34Å | Aromatic |
| C | P | sing | 1.81Å | 1.83Å | |
| O2 | P | sing | 1.61Å | 1.54Å | |
| P | O | doub | 1.48Å | 1.49Å | |
| P | O1 | sing | 1.61Å | 1.54Å | |
| O1 | H | sing | 0.97Å | 0.95Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C4 | C5 | 118.3° | 119.6° |
| CL1 | C4 | C3 | 120.4° | 119.5° |
| C4 | C5 | C6 | 119.6° | 119.7° |
| C5 | C4 | C3 | 121.3° | 120.9° |
| C4 | C5 | H3 | 120.2° | 120.1° |
| C5 | C6 | N1 | 119.0° | 121.1° |
| C5 | C6 | C1 | 119.2° | 119.3° |
| C6 | C5 | H3 | 120.2° | 120.1° |
| O3 | P1 | O5 | 113.2° | 109.5° |
| O3 | P1 | C7 | 117.0° | 109.5° |
| O3 | P1 | O4 | 114.3° | 109.5° |
| C4 | C3 | CL | 121.0° | 119.6° |
| C4 | C3 | C2 | 120.4° | 120.9° |
| C6 | N1 | C7 | 116.7° | 119.7° |
| N1 | C6 | C1 | 121.7° | 119.6° |
| N1 | C7 | P1 | 105.6° | 119.6° |
| N1 | C7 | C | 122.0° | 120.7° |
| O5 | P1 | C7 | 101.6° | 109.5° |
| O5 | P1 | O4 | 108.6° | 109.5° |
| P1 | O5 | H5 | 109.5° | 114.0° |
| C6 | C1 | C2 | 119.7° | 119.4° |
| C6 | C1 | N | 121.2° | 119.6° |
| C7 | P1 | O4 | 100.7° | 109.5° |
| P1 | C7 | C | 132.4° | 119.6° |
| P1 | O4 | H4 | 109.5° | 114.1° |
| CL | C3 | C2 | 118.6° | 119.5° |
| C3 | C2 | C1 | 119.8° | 119.7° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C7 | C | N | 121.3° | 120.7° |
| C7 | C | P | 132.2° | 119.6° |
| C2 | C1 | N | 119.0° | 121.1° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C1 | N | C | 116.9° | 119.7° |
| N | C | P | 106.3° | 119.7° |
| C | P | O2 | 101.2° | 109.5° |
| C | P | O | 116.8° | 109.5° |
| C | P | O1 | 101.3° | 109.5° |
| O2 | P | O | 111.9° | 109.5° |
| O2 | P | O1 | 109.4° | 109.5° |
| P | O2 | H1 | 109.5° | 114.0° |
| O | P | O1 | 115.0° | 109.5° |
| P | O1 | H | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C4 | C5 | C3 | 176.5° | 180.0° |
| CL1 | C4 | C5 | C6 | 173.6° | 180.0° |
| CL1 | C4 | C3 | CL | 6.5° | 0.0° |
| CL1 | C4 | C3 | C2 | 174.1° | 180.0° |
| CL1 | C4 | C5 | H3 | 6.5° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 175.5° | 179.9° |
| C4 | C5 | C6 | C1 | 1.5° | 0.0° |
| C5 | C4 | C3 | CL | 177.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C6 | C5 | C4 | C3 | 3.0° | 0.0° |
| C5 | C6 | N1 | C1 | 177.0° | 180.0° |
| C5 | C6 | N1 | C7 | 177.4° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C5 | C6 | C1 | N | 178.1° | 179.9° |
| O3 | P1 | C7 | N1 | 27.6° | 143.0° |
| O3 | P1 | O5 | C7 | 126.3° | 120.0° |
| O3 | P1 | O5 | O4 | 128.1° | 120.0° |
| O3 | P1 | C7 | O4 | 124.5° | 120.0° |
| O3 | P1 | C7 | C | 149.5° | 37.1° |
| O3 | P1 | O5 | H5 | 0.0° | 59.9° |
| O3 | P1 | O4 | H4 | 0.0° | 176.3° |
| C4 | C3 | CL | C2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | H3 | 177.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 179.9° |
| C6 | N1 | C7 | P1 | 175.9° | 180.0° |
| C6 | N1 | C7 | C | 1.6° | 0.0° |
| N1 | C6 | C1 | C2 | 177.4° | 180.0° |
| N1 | C6 | C1 | N | 1.1° | 0.0° |
| N1 | C6 | C5 | H3 | 4.5° | 0.0° |
| N1 | C7 | P1 | O5 | 96.1° | 97.0° |
| C7 | N1 | C6 | C1 | 0.4° | 0.0° |
| N1 | C7 | P1 | C | 177.1° | 179.9° |
| N1 | C7 | P1 | O4 | 152.1° | 23.0° |
| N1 | C7 | C | N | 3.1° | 0.0° |
| N1 | C7 | C | P | 170.8° | 180.0° |
| O5 | P1 | C7 | O4 | 111.8° | 120.0° |
| O5 | P1 | C7 | C | 86.8° | 83.0° |
| O5 | P1 | O4 | H4 | 127.5° | 63.7° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C1 | C2 | N | 178.5° | 179.9° |
| C6 | C1 | N | C | 0.3° | 0.1° |
| C1 | C6 | C5 | H3 | 178.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.0° | 179.9° |
| P1 | C7 | C | N | 173.6° | 179.9° |
| P1 | C7 | C | P | 12.5° | 0.0° |
| C7 | P1 | O5 | H5 | 126.3° | 179.9° |
| C7 | P1 | O4 | H4 | 126.3° | 56.3° |
| O4 | P1 | C7 | C | 25.0° | 157.0° |
| O4 | P1 | O5 | H5 | 128.1° | 60.1° |
| CL | C3 | C2 | C1 | 179.1° | 180.0° |
| CL | C3 | C2 | H2 | 0.9° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | N | 177.5° | 179.9° |
| C7 | C | N | C1 | 2.3° | 0.1° |
| C7 | C | N | P | 175.3° | 179.9° |
| C7 | C | P | O2 | 16.6° | 54.5° |
| C7 | C | P | O | 105.2° | 65.5° |
| C7 | C | P | O1 | 129.1° | 174.6° |
| C2 | C1 | N | C | 178.8° | 180.0° |
| C1 | N | C | P | 173.0° | 180.0° |
| N | C1 | C2 | H2 | 2.5° | 0.0° |
| N | C | P | O2 | 168.8° | 125.4° |
| N | C | P | O | 69.4° | 114.6° |
| N | C | P | O1 | 56.2° | 5.4° |
| C | P | O2 | O | 125.1° | 120.0° |
| C | P | O2 | O1 | 106.3° | 120.0° |
| C | P | O | O1 | 118.5° | 120.0° |
| C | P | O1 | H | 126.8° | 65.5° |
| C | P | O2 | H1 | 125.1° | 180.0° |
| O2 | P | O | O1 | 125.6° | 120.0° |
| O2 | P | O1 | H | 127.0° | 54.6° |
| O | P | O1 | H | 0.0° | 174.5° |
| O | P | O2 | H1 | 0.0° | 60.0° |
| O1 | P | O2 | H1 | 128.7° | 59.9° |
