I0H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.39Å | 1.34Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N4 | sing | 1.36Å | 1.39Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C5 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | O | sing | 1.45Å | 1.43Å | |
| O | C7 | sing | 1.44Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| O1 | C8 | sing | 1.43Å | 1.45Å | |
| P | O1 | sing | 1.61Å | 1.60Å | |
| O2 | P | doub | 1.48Å | 1.48Å | |
| O3 | P | sing | 1.61Å | 1.52Å | |
| O4 | P | sing | 1.61Å | 1.52Å | |
| C7 | C9 | sing | 1.54Å | 1.52Å | |
| O5 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C6 | C10 | sing | 1.55Å | 1.59Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | F | sing | 1.40Å | 1.43Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 123.6° | 120.0° |
| C | N | H6 | 105.8° | 120.0° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.4° |
| N | C1 | N1 | 118.7° | 120.7° |
| N | C1 | C4 | 122.6° | 120.7° |
| C1 | N | H6 | 105.8° | 120.0° |
| C1 | N1 | C2 | 119.3° | 121.1° |
| N1 | C1 | C4 | 118.7° | 118.6° |
| N1 | C2 | N2 | 117.0° | 118.8° |
| N1 | C2 | N3 | 126.0° | 122.3° |
| N2 | C2 | N3 | 116.9° | 118.9° |
| C2 | N2 | H8 | 109.5° | 120.0° |
| C2 | N2 | H7 | 109.4° | 120.0° |
| C2 | N3 | C3 | 112.9° | 120.6° |
| N3 | C3 | C4 | 126.7° | 119.1° |
| N3 | C3 | N5 | 127.4° | 134.8° |
| C3 | C4 | C1 | 116.3° | 118.3° |
| C3 | C4 | N4 | 110.7° | 107.1° |
| C4 | C3 | N5 | 105.9° | 106.0° |
| C1 | C4 | N4 | 132.9° | 134.6° |
| C4 | N4 | C5 | 103.7° | 109.5° |
| N4 | C5 | N5 | 114.0° | 109.9° |
| N4 | C5 | H9 | 123.0° | 125.0° |
| C5 | N5 | C3 | 105.6° | 107.5° |
| C5 | N5 | C6 | 127.8° | 126.3° |
| N5 | C5 | H9 | 123.0° | 125.1° |
| C3 | N5 | C6 | 126.4° | 126.3° |
| N5 | C6 | O | 108.4° | 110.4° |
| N5 | C6 | C10 | 115.8° | 110.4° |
| N5 | C6 | H | 108.6° | 110.4° |
| C6 | O | C7 | 107.9° | 105.3° |
| O | C6 | C10 | 107.1° | 104.8° |
| O | C6 | H | 109.4° | 110.4° |
| O | C7 | C8 | 109.6° | 110.4° |
| O | C7 | C9 | 103.9° | 104.8° |
| O | C7 | H1 | 110.1° | 110.4° |
| C7 | C8 | O1 | 108.9° | 109.5° |
| C8 | C7 | C9 | 115.0° | 110.4° |
| C8 | C7 | H1 | 109.2° | 110.3° |
| C7 | C8 | H10 | 109.6° | 109.5° |
| C7 | C8 | H11 | 109.6° | 109.5° |
| C8 | O1 | P | 120.2° | 123.0° |
| O1 | C8 | H10 | 109.6° | 109.4° |
| O1 | C8 | H11 | 109.6° | 109.5° |
| O1 | P | O2 | 107.1° | 109.5° |
| O1 | P | O3 | 106.1° | 109.4° |
| O1 | P | O4 | 108.1° | 109.5° |
| O2 | P | O3 | 112.7° | 109.5° |
| O2 | P | O4 | 113.8° | 109.5° |
| O3 | P | O4 | 108.7° | 109.4° |
| P | O3 | H12 | 109.5° | 114.0° |
| P | O4 | H13 | 109.5° | 114.0° |
| C7 | C9 | O5 | 112.0° | 110.5° |
| C7 | C9 | C10 | 101.8° | 104.1° |
| C7 | C9 | H2 | 110.4° | 110.7° |
| C9 | C7 | H1 | 109.0° | 110.4° |
| O5 | C9 | C10 | 110.2° | 110.5° |
| C9 | O5 | H14 | 109.5° | 114.0° |
| O5 | C9 | H2 | 111.9° | 110.4° |
| C9 | C10 | C6 | 101.7° | 104.0° |
| C9 | C10 | C11 | 111.6° | 110.6° |
| C9 | C10 | F | 112.0° | 110.6° |
| C10 | C9 | H2 | 110.1° | 110.5° |
| C6 | C10 | C11 | 116.9° | 110.5° |
| C6 | C10 | F | 106.3° | 110.5° |
| C10 | C6 | H | 107.4° | 110.4° |
| C11 | C10 | F | 108.2° | 110.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H16 | 109.4° | 109.4° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| H17 | C11 | H16 | 109.5° | 109.5° |
| H17 | C11 | H15 | 109.5° | 109.5° |
| H16 | C11 | H15 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H8 | N2 | H7 | 109.5° | 120.0° |
| H5 | C | H3 | 109.5° | 109.5° |
| H5 | C | H4 | 109.4° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H6 | 121.9° | 180.0° |
| C | N | C1 | N1 | 6.1° | 0.0° |
| C | N | C1 | C4 | 176.0° | 179.7° |
| N | C | H5 | H3 | 120.0° | 120.0° |
| N | C | H5 | H4 | 120.0° | 119.9° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| N | C1 | N1 | C4 | 178.0° | 179.7° |
| N | C1 | N1 | C2 | 178.2° | 179.7° |
| N | C1 | C4 | C3 | 176.8° | 179.7° |
| N | C1 | C4 | N4 | 2.7° | 0.3° |
| C1 | N | C | H5 | 180.0° | 60.0° |
| C1 | N | C | H3 | 60.0° | 60.0° |
| C1 | N | C | H4 | 60.0° | 180.0° |
| C1 | N1 | C2 | N2 | 174.3° | 180.0° |
| C1 | N1 | C2 | N3 | 1.9° | 0.0° |
| N1 | C1 | C4 | C3 | 1.1° | 0.0° |
| N1 | C1 | C4 | N4 | 179.4° | 179.9° |
| N1 | C1 | N | H6 | 128.0° | 180.0° |
| N1 | C2 | N2 | N3 | 176.5° | 179.9° |
| N1 | C2 | N3 | C3 | 1.9° | 0.0° |
| C2 | N1 | C1 | C4 | 0.2° | 0.0° |
| N1 | C2 | N2 | H8 | 0.0° | 180.0° |
| N1 | C2 | N2 | H7 | 120.0° | 0.1° |
| N2 | C2 | N3 | C3 | 174.3° | 180.0° |
| C2 | N2 | H8 | H7 | 120.0° | 179.9° |
| C2 | N3 | C3 | C4 | 0.4° | 0.0° |
| C2 | N3 | C3 | N5 | 179.8° | 180.0° |
| N3 | C2 | N2 | H8 | 176.5° | 0.0° |
| N3 | C2 | N2 | H7 | 56.5° | 179.9° |
| N3 | C3 | C4 | N5 | 179.8° | 180.0° |
| N3 | C3 | C4 | C1 | 1.0° | 0.0° |
| N3 | C3 | C4 | N4 | 179.3° | 180.0° |
| N3 | C3 | N5 | C5 | 179.3° | 180.0° |
| N3 | C3 | N5 | C6 | 5.6° | 0.0° |
| C3 | C4 | C1 | N4 | 179.5° | 179.9° |
| C3 | C4 | N4 | C5 | 0.4° | 0.0° |
| C4 | C3 | N5 | C5 | 0.9° | 0.0° |
| C4 | C3 | N5 | C6 | 174.2° | 180.0° |
| C1 | C4 | N4 | C5 | 179.1° | 180.0° |
| C1 | C4 | C3 | N5 | 178.8° | 180.0° |
| C4 | C1 | N | H6 | 54.1° | 0.3° |
| C4 | N4 | C5 | N5 | 0.2° | 0.0° |
| N4 | C4 | C3 | N5 | 0.9° | 0.0° |
| C4 | N4 | C5 | H9 | 179.8° | 180.0° |
| N4 | C5 | N5 | H9 | 180.0° | 179.9° |
| N4 | C5 | N5 | C3 | 0.7° | 0.0° |
| N4 | C5 | N5 | C6 | 174.4° | 180.0° |
| C5 | N5 | C3 | C6 | 175.2° | 180.0° |
| C5 | N5 | C6 | O | 36.3° | 23.5° |
| C5 | N5 | C6 | C10 | 84.0° | 91.9° |
| C5 | N5 | C6 | H | 155.1° | 145.8° |
| C3 | N5 | C6 | O | 137.8° | 156.5° |
| C3 | N5 | C6 | C10 | 101.9° | 88.1° |
| C3 | N5 | C5 | H9 | 179.3° | 180.0° |
| C3 | N5 | C6 | H | 19.0° | 34.2° |
| N5 | C6 | O | C10 | 125.6° | 118.9° |
| N5 | C6 | O | H | 118.3° | 122.3° |
| N5 | C6 | O | C7 | 142.8° | 159.4° |
| N5 | C6 | C10 | C9 | 111.6° | 142.8° |
| N5 | C6 | C10 | H | 121.6° | 122.3° |
| N5 | C6 | C10 | C11 | 10.2° | 24.0° |
| N5 | C6 | C10 | F | 131.0° | 98.5° |
| C6 | N5 | C5 | H9 | 5.7° | 0.0° |
| C6 | O | C7 | C8 | 160.9° | 159.4° |
| C6 | O | C7 | C9 | 37.6° | 40.5° |
| O | C6 | C10 | C9 | 9.4° | 24.0° |
| O | C6 | C10 | H | 117.4° | 118.8° |
| O | C6 | C10 | C11 | 131.2° | 94.8° |
| O | C6 | C10 | F | 107.9° | 142.6° |
| C6 | O | C7 | H1 | 79.0° | 78.3° |
| O | C7 | C8 | C9 | 116.5° | 115.4° |
| O | C7 | C8 | H1 | 120.7° | 122.3° |
| O | C7 | C8 | O1 | 67.5° | 69.5° |
| O | C7 | C9 | H1 | 117.4° | 118.8° |
| O | C7 | C9 | O5 | 160.0° | 142.6° |
| O | C7 | C9 | C10 | 42.2° | 24.0° |
| C7 | O | C6 | C10 | 17.1° | 40.5° |
| C7 | O | C6 | H | 98.9° | 78.3° |
| O | C7 | C9 | H2 | 74.7° | 94.7° |
| O | C7 | C8 | H10 | 52.4° | 50.4° |
| O | C7 | C8 | H11 | 172.6° | 170.4° |
| C7 | C8 | O1 | H10 | 119.9° | 120.0° |
| C7 | C8 | O1 | H11 | 119.9° | 120.0° |
| C7 | C8 | O1 | P | 166.0° | 180.0° |
| C8 | C7 | C9 | H1 | 122.9° | 122.3° |
| C8 | C7 | C9 | O5 | 80.4° | 98.4° |
| C8 | C7 | C9 | C10 | 161.9° | 142.9° |
| C8 | C7 | C9 | H2 | 45.0° | 24.2° |
| C7 | C8 | H10 | H11 | 120.3° | 120.0° |
| C8 | O1 | P | O2 | 163.3° | 54.9° |
| C8 | O1 | P | O3 | 76.1° | 65.0° |
| C8 | O1 | P | O4 | 40.3° | 175.0° |
| O1 | C8 | C7 | C9 | 49.0° | 175.0° |
| O1 | C8 | C7 | H1 | 171.8° | 52.7° |
| O1 | C8 | H10 | H11 | 120.2° | 120.0° |
| O1 | P | O2 | O3 | 116.3° | 120.0° |
| O1 | P | O2 | O4 | 119.5° | 120.0° |
| O1 | P | O3 | O4 | 116.1° | 120.0° |
| O1 | P | O3 | H12 | 116.9° | 60.0° |
| O1 | P | O4 | H13 | 118.9° | 180.0° |
| P | O1 | C8 | H10 | 46.1° | 60.0° |
| P | O1 | C8 | H11 | 74.1° | 59.9° |
| O2 | P | O3 | O4 | 127.0° | 120.0° |
| O2 | P | O3 | H12 | 0.0° | 180.0° |
| O2 | P | O4 | H13 | 0.0° | 60.0° |
| O3 | P | O4 | H13 | 126.4° | 60.0° |
| O4 | P | O3 | H12 | 127.1° | 60.0° |
| C7 | C9 | O5 | C10 | 112.6° | 114.7° |
| C7 | C9 | O5 | H2 | 124.5° | 122.7° |
| C7 | C9 | C10 | H2 | 117.2° | 118.8° |
| C7 | C9 | C10 | C6 | 30.5° | 0.0° |
| C7 | C9 | C10 | C11 | 155.8° | 118.7° |
| C7 | C9 | C10 | F | 82.7° | 118.6° |
| C7 | C9 | O5 | H14 | 180.0° | 65.4° |
| C9 | C7 | C8 | H10 | 168.9° | 65.0° |
| C9 | C7 | C8 | H11 | 70.9° | 55.0° |
| O5 | C9 | C10 | H2 | 123.9° | 122.5° |
| O5 | C9 | C10 | C6 | 149.4° | 118.6° |
| O5 | C9 | C10 | C11 | 85.2° | 122.7° |
| O5 | C9 | C10 | F | 36.3° | 0.0° |
| O5 | C9 | C7 | H1 | 42.6° | 23.8° |
| C9 | C10 | C6 | C11 | 121.8° | 118.8° |
| C9 | C10 | C6 | F | 117.4° | 118.7° |
| C9 | C10 | C11 | F | 123.7° | 122.8° |
| C9 | C10 | C6 | H | 126.9° | 94.9° |
| C10 | C9 | O5 | H14 | 67.4° | 180.0° |
| C9 | C10 | C11 | H17 | 180.0° | 54.6° |
| C9 | C10 | C11 | H16 | 60.0° | 65.3° |
| C9 | C10 | C11 | H15 | 60.0° | 174.7° |
| C10 | C9 | C7 | H1 | 75.1° | 94.8° |
| C6 | C10 | C11 | F | 119.9° | 122.6° |
| C6 | C10 | C11 | H17 | 63.6° | 60.0° |
| C6 | C10 | C11 | H16 | 56.4° | 180.0° |
| C6 | C10 | C11 | H15 | 176.4° | 60.0° |
| C6 | C10 | C9 | H2 | 86.7° | 118.8° |
| C11 | C10 | C6 | H | 111.3° | 146.4° |
| C10 | C11 | H17 | H16 | 120.0° | 120.0° |
| C10 | C11 | H17 | H15 | 120.0° | 120.1° |
| C10 | C11 | H16 | H15 | 120.0° | 120.0° |
| C11 | C10 | C9 | H2 | 38.6° | 0.2° |
| F | C10 | C6 | H | 9.5° | 23.8° |
| F | C10 | C11 | H17 | 56.3° | 177.4° |
| F | C10 | C11 | H16 | 176.3° | 57.4° |
| F | C10 | C11 | H15 | 63.7° | 62.5° |
| F | C10 | C9 | H2 | 160.1° | 122.6° |
| H14 | O5 | C9 | H2 | 55.4° | 57.4° |
| H17 | C11 | H16 | H15 | 120.0° | 120.0° |
| H2 | C9 | C7 | H1 | 167.9° | 146.4° |
| H1 | C7 | C8 | H10 | 68.3° | 172.7° |
| H1 | C7 | C8 | H11 | 51.9° | 67.3° |
| H6 | N | C | H5 | 58.1° | 120.0° |
| H6 | N | C | H3 | 61.9° | 120.0° |
| H6 | N | C | H4 | 178.1° | 0.1° |
| H5 | C | H3 | H4 | 120.0° | 120.0° |
