0JC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PT1 | N2 | sing | 2.19Å | 2.06Å | |
| PT1 | N1 | sing | 2.19Å | 2.06Å | |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| N2 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | H3 | sing | 1.10Å | 1.10Å | |
| C1 | H4 | sing | 1.10Å | 1.10Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C2 | H5 | sing | 1.10Å | 1.10Å | |
| C2 | H6 | sing | 1.10Å | 1.10Å | |
| PT1 | I2 | sing | 2.93Å | 46.38Å | |
| PT1 | I1 | sing | 2.93Å | 2.61Å | |
| I2 | PT2 | sing | 2.93Å | 0.00Å | |
| PT2 | N3 | sing | 2.19Å | 0.00Å | |
| PT2 | N4 | sing | 2.19Å | 0.00Å | |
| N3 | C8 | sing | 1.47Å | 0.00Å | |
| C8 | C9 | sing | 1.55Å | 0.00Å | |
| N4 | C9 | sing | 1.47Å | 0.00Å | |
| I1 | PT2 | sing | 2.93Å | 45.85Å | |
| C8 | H51 | sing | 1.10Å | 0.00Å | |
| C9 | H61 | sing | 1.10Å | 0.00Å | |
| C8 | H7 | sing | 1.10Å | 0.00Å | |
| C9 | H8 | sing | 1.10Å | 0.00Å | |
| N3 | H9 | sing | 1.00Å | 0.00Å | |
| N3 | H10 | sing | 1.00Å | 0.00Å | |
| N4 | H11 | sing | 1.00Å | 0.00Å | |
| N4 | H12 | sing | 1.00Å | 0.00Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| N1 | H14 | sing | 1.00Å | 1.00Å | |
| N2 | H2 | sing | 1.00Å | 1.00Å | |
| N2 | H16 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | PT1 | N1 | 81.8° | 82.2° |
| PT1 | N2 | C2 | 106.0° | 106.2° |
| N2 | PT1 | I2 | 103.8° | 134.7° |
| N2 | PT1 | I1 | 179.2° | 125.7° |
| PT1 | N2 | H2 | 110.3° | 110.3° |
| PT1 | N2 | H16 | 110.3° | 110.3° |
| PT1 | N1 | C1 | 110.5° | 105.7° |
| N1 | PT1 | I2 | 142.6° | 128.3° |
| N1 | PT1 | I1 | 97.4° | 132.2° |
| PT1 | N1 | H1 | 109.2° | 110.4° |
| PT1 | N1 | H14 | 109.2° | 110.4° |
| N1 | C1 | H3 | 110.3° | 109.6° |
| N1 | C1 | H4 | 110.4° | 109.5° |
| N1 | C1 | C2 | 105.9° | 109.2° |
| C1 | N1 | H1 | 109.2° | 110.4° |
| C1 | N1 | H14 | 109.2° | 110.4° |
| N2 | C2 | C1 | 105.5° | 109.8° |
| N2 | C2 | H5 | 110.5° | 109.4° |
| N2 | C2 | H6 | 110.4° | 109.4° |
| C2 | N2 | H2 | 110.3° | 110.3° |
| C2 | N2 | H16 | 110.4° | 110.3° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | C2 | 110.3° | 109.5° |
| H4 | C1 | C2 | 110.4° | 109.6° |
| C1 | C2 | H5 | 110.5° | 109.4° |
| C1 | C2 | H6 | 110.4° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| I2 | PT1 | I1 | 76.7° | 62.2° |
| PT1 | I2 | PT2 | 90.0° | 117.7° |
| PT1 | I1 | PT2 | 100.1° | 117.9° |
| I2 | PT2 | N3 | 90.0° | 134.9° |
| I2 | PT2 | N4 | 90.0° | 128.4° |
| I2 | PT2 | I1 | 90.0° | 62.3° |
| N3 | PT2 | N4 | 90.0° | 82.3° |
| PT2 | N3 | C8 | 90.0° | 106.3° |
| N3 | PT2 | I1 | 90.0° | 123.3° |
| PT2 | N3 | H9 | 90.0° | 110.3° |
| PT2 | N3 | H10 | 90.0° | 110.3° |
| PT2 | N4 | C9 | 90.0° | 105.8° |
| N4 | PT2 | I1 | 90.0° | 134.3° |
| PT2 | N4 | H11 | 90.0° | 110.4° |
| PT2 | N4 | H12 | 90.0° | 110.4° |
| N3 | C8 | C9 | 90.0° | 110.0° |
| N3 | C8 | H51 | 90.0° | 109.3° |
| N3 | C8 | H7 | 90.0° | 109.3° |
| C8 | N3 | H9 | 90.0° | 110.3° |
| C8 | N3 | H10 | 90.0° | 110.3° |
| C8 | C9 | N4 | 90.0° | 109.5° |
| C9 | C8 | H51 | 90.0° | 109.4° |
| C8 | C9 | H61 | 90.0° | 109.5° |
| C9 | C8 | H7 | 90.0° | 109.4° |
| C8 | C9 | H8 | 90.0° | 109.5° |
| N4 | C9 | H61 | 90.0° | 109.5° |
| N4 | C9 | H8 | 90.0° | 109.4° |
| C9 | N4 | H11 | 90.0° | 110.4° |
| C9 | N4 | H12 | 90.0° | 110.4° |
| H51 | C8 | H7 | 90.0° | 109.5° |
| H61 | C9 | H8 | 90.0° | 109.5° |
| H9 | N3 | H10 | 90.0° | 109.4° |
| H11 | N4 | H12 | 90.0° | 109.5° |
| H1 | N1 | H14 | 109.4° | 109.5° |
| H2 | N2 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | PT1 | N1 | I2 | 102.0° | 142.8° |
| N2 | PT1 | N1 | I1 | 179.8° | 132.1° |
| N2 | PT1 | N1 | C1 | 2.7° | 17.3° |
| PT1 | N2 | C2 | H2 | 119.4° | 119.5° |
| PT1 | N2 | C2 | H16 | 119.5° | 119.5° |
| PT1 | N2 | C2 | C1 | 54.5° | 40.8° |
| PT1 | N2 | C2 | H5 | 64.9° | 79.2° |
| PT1 | N2 | C2 | H6 | 173.8° | 160.9° |
| N2 | PT1 | I2 | I1 | 179.3° | 114.0° |
| N2 | PT1 | I2 | PT2 | 90.0° | 114.1° |
| N2 | PT1 | I1 | PT2 | 128.1° | 127.0° |
| N2 | PT1 | N1 | H1 | 122.9° | 136.7° |
| N2 | PT1 | N1 | H14 | 117.5° | 102.1° |
| PT1 | N2 | H2 | H16 | 121.6° | 121.5° |
| PT1 | N1 | C1 | H1 | 120.2° | 119.4° |
| PT1 | N1 | C1 | H14 | 120.2° | 119.4° |
| N1 | PT1 | N2 | C2 | 28.6° | 13.2° |
| PT1 | N1 | C1 | H3 | 86.8° | 75.8° |
| PT1 | N1 | C1 | H4 | 152.1° | 164.2° |
| PT1 | N1 | C1 | C2 | 32.6° | 44.2° |
| N1 | PT1 | I2 | I1 | 84.8° | 123.5° |
| N1 | PT1 | I2 | PT2 | 90.0° | 123.4° |
| N1 | PT1 | I1 | PT2 | 142.4° | 117.8° |
| PT1 | N1 | H1 | H14 | 119.5° | 121.7° |
| N1 | PT1 | N2 | H2 | 148.0° | 132.7° |
| N1 | PT1 | N2 | H16 | 90.9° | 106.3° |
| N1 | C1 | C2 | N2 | 57.2° | 59.9° |
| N1 | C1 | H3 | H4 | 121.7° | 120.1° |
| N1 | C1 | H3 | C2 | 116.7° | 119.7° |
| N1 | C1 | H4 | C2 | 116.7° | 119.7° |
| N1 | C1 | C2 | H5 | 62.2° | 60.2° |
| N1 | C1 | C2 | H6 | 176.5° | 179.9° |
| C1 | N1 | PT1 | I2 | 104.7° | 160.1° |
| C1 | N1 | PT1 | I1 | 177.5° | 114.8° |
| C1 | N1 | H1 | H14 | 119.5° | 121.7° |
| N2 | C2 | C1 | H3 | 62.3° | 60.1° |
| N2 | C2 | C1 | H4 | 176.6° | 179.8° |
| N2 | C2 | C1 | H5 | 119.4° | 120.1° |
| N2 | C2 | C1 | H6 | 119.4° | 120.1° |
| N2 | C2 | H5 | H6 | 121.8° | 119.9° |
| C2 | N2 | PT1 | I2 | 113.7° | 124.9° |
| C2 | N2 | PT1 | I1 | 14.3° | 150.6° |
| C2 | N2 | H2 | H16 | 121.6° | 121.5° |
| H3 | C1 | H4 | C2 | 121.6° | 120.1° |
| H3 | C1 | C2 | H5 | 178.4° | 179.8° |
| H3 | C1 | C2 | H6 | 57.1° | 59.9° |
| H3 | C1 | N1 | H1 | 33.4° | 43.6° |
| H3 | C1 | N1 | H14 | 153.0° | 164.8° |
| H4 | C1 | C2 | H5 | 57.2° | 59.8° |
| H4 | C1 | C2 | H6 | 64.0° | 60.1° |
| H4 | C1 | N1 | H1 | 87.8° | 76.5° |
| H4 | C1 | N1 | H14 | 31.9° | 44.8° |
| C1 | C2 | H5 | H6 | 121.8° | 119.9° |
| C2 | C1 | N1 | H1 | 152.8° | 163.6° |
| C2 | C1 | N1 | H14 | 87.6° | 75.2° |
| C1 | C2 | N2 | H2 | 173.9° | 160.3° |
| C1 | C2 | N2 | H16 | 65.0° | 78.7° |
| H5 | C2 | N2 | H2 | 54.5° | 40.3° |
| H5 | C2 | N2 | H16 | 175.6° | 161.3° |
| H6 | C2 | N2 | H2 | 66.7° | 79.6° |
| H6 | C2 | N2 | H16 | 54.4° | 41.4° |
| PT1 | I2 | PT2 | N3 | 90.0° | 110.4° |
| PT1 | I2 | PT2 | N4 | 90.0° | 126.3° |
| I2 | PT1 | I1 | PT2 | 0.0° | 0.1° |
| I2 | PT1 | N1 | H1 | 135.2° | 80.5° |
| I2 | PT1 | N1 | H14 | 15.5° | 40.7° |
| I2 | PT1 | N2 | H2 | 5.7° | 5.4° |
| I2 | PT1 | N2 | H16 | 126.8° | 115.6° |
| PT1 | I1 | PT2 | N3 | 90.0° | 127.4° |
| PT1 | I1 | PT2 | N4 | 90.0° | 118.0° |
| I1 | PT1 | N1 | H1 | 57.3° | 4.6° |
| I1 | PT1 | N1 | H14 | 62.3° | 125.8° |
| I1 | PT1 | N2 | H2 | 133.7° | 89.9° |
| I1 | PT1 | N2 | H16 | 105.2° | 31.1° |
| I2 | PT2 | N3 | N4 | 90.0° | 138.6° |
| I2 | PT2 | N3 | I1 | 90.0° | 82.4° |
| I2 | PT2 | N4 | I1 | 90.0° | 86.8° |
| I2 | PT2 | N3 | C8 | 90.0° | 125.6° |
| I2 | PT2 | N4 | C9 | 90.0° | 160.2° |
| I2 | PT2 | N3 | H9 | 90.0° | 6.1° |
| I2 | PT2 | N3 | H10 | 90.0° | 114.9° |
| I2 | PT2 | N4 | H11 | 90.0° | 80.4° |
| I2 | PT2 | N4 | H12 | 90.0° | 40.8° |
| N3 | PT2 | N4 | I1 | 90.0° | 129.9° |
| PT2 | N3 | C8 | H9 | 90.0° | 119.5° |
| PT2 | N3 | C8 | H10 | 90.0° | 119.5° |
| PT2 | N3 | C8 | C9 | 90.0° | 40.3° |
| N3 | PT2 | N4 | C9 | 90.0° | 16.9° |
| PT2 | N3 | C8 | H51 | 90.0° | 79.8° |
| PT2 | N3 | C8 | H7 | 90.0° | 160.4° |
| PT2 | N3 | H9 | H10 | 90.0° | 121.4° |
| N3 | PT2 | N4 | H11 | 90.0° | 136.4° |
| N3 | PT2 | N4 | H12 | 90.0° | 102.5° |
| N4 | PT2 | N3 | C8 | 90.0° | 13.1° |
| PT2 | N4 | C9 | C8 | 90.0° | 43.4° |
| PT2 | N4 | C9 | H11 | 90.0° | 119.4° |
| PT2 | N4 | C9 | H12 | 90.0° | 119.4° |
| PT2 | N4 | C9 | H61 | 90.0° | 163.4° |
| PT2 | N4 | C9 | H8 | 90.0° | 76.6° |
| N4 | PT2 | N3 | H9 | 90.0° | 132.6° |
| N4 | PT2 | N3 | H10 | 90.0° | 106.5° |
| PT2 | N4 | H11 | H12 | 90.0° | 121.6° |
| N3 | C8 | C9 | H51 | 90.0° | 120.1° |
| N3 | C8 | C9 | H7 | 90.0° | 120.1° |
| N3 | C8 | C9 | N4 | 90.0° | 58.9° |
| C8 | N3 | PT2 | I1 | 90.0° | 152.1° |
| N3 | C8 | H51 | H7 | 90.0° | 119.7° |
| N3 | C8 | C9 | H61 | 90.0° | 178.9° |
| N3 | C8 | C9 | H8 | 90.0° | 61.1° |
| C8 | N3 | H9 | H10 | 90.0° | 121.4° |
| C8 | C9 | N4 | H61 | 90.0° | 120.0° |
| C8 | C9 | N4 | H8 | 90.0° | 120.0° |
| C9 | C8 | H51 | H7 | 90.0° | 119.8° |
| C8 | C9 | H61 | H8 | 90.0° | 120.0° |
| C9 | C8 | N3 | H9 | 90.0° | 159.8° |
| C9 | C8 | N3 | H10 | 90.0° | 79.3° |
| C8 | C9 | N4 | H11 | 90.0° | 162.8° |
| C8 | C9 | N4 | H12 | 90.0° | 76.0° |
| C9 | N4 | PT2 | I1 | 90.0° | 113.0° |
| N4 | C9 | C8 | H51 | 90.0° | 61.2° |
| N4 | C9 | H61 | H8 | 90.0° | 120.0° |
| N4 | C9 | C8 | H7 | 90.0° | 179.0° |
| C9 | N4 | H11 | H12 | 90.0° | 121.7° |
| I1 | PT2 | N3 | H9 | 90.0° | 88.4° |
| I1 | PT2 | N3 | H10 | 90.0° | 32.5° |
| I1 | PT2 | N4 | H11 | 90.0° | 6.4° |
| I1 | PT2 | N4 | H12 | 90.0° | 127.6° |
| H51 | C8 | C9 | H61 | 90.0° | 58.8° |
| H51 | C8 | C9 | H8 | 90.0° | 178.8° |
| H51 | C8 | N3 | H9 | 90.0° | 39.7° |
| H51 | C8 | N3 | H10 | 90.0° | 160.7° |
| H61 | C9 | C8 | H7 | 90.0° | 61.0° |
| H61 | C9 | N4 | H11 | 90.0° | 77.2° |
| H61 | C9 | N4 | H12 | 90.0° | 44.0° |
| H7 | C8 | C9 | H8 | 90.0° | 59.0° |
| H7 | C8 | N3 | H9 | 90.0° | 80.1° |
| H7 | C8 | N3 | H10 | 90.0° | 40.8° |
| H8 | C9 | N4 | H11 | 90.0° | 42.8° |
| H8 | C9 | N4 | H12 | 90.0° | 164.0° |
