3I4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.35Å | 1.32Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | O4 | sing | 1.43Å | 1.43Å | |
| N3 | O4 | sing | 1.46Å | 1.41Å | |
| N3 | C5 | sing | 1.47Å | 1.27Å | |
| C4 | C5 | sing | 1.51Å | 1.45Å | |
| C4 | O3 | doub | 1.21Å | 1.22Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.77Å | |
| N4 | S1 | sing | 1.66Å | 1.60Å | |
| O6 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O5 | doub | 1.42Å | 1.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 1.01Å | 1.00Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C2 | 111.0° | 109.5° |
| O2 | C3 | H2 | 109.1° | 109.5° |
| O2 | C3 | H3 | 109.1° | 109.5° |
| C3 | O2 | H11 | 109.5° | 114.0° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C3 | C2 | N2 | 110.5° | 109.5° |
| C3 | C2 | H1 | 107.7° | 109.5° |
| C2 | C3 | H2 | 109.1° | 109.4° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| N1 | C1 | O1 | 123.6° | 120.0° |
| N1 | C1 | C2 | 116.1° | 120.0° |
| C1 | N1 | H9 | 120.0° | 120.0° |
| C1 | N1 | H10 | 120.0° | 120.1° |
| O1 | C1 | C2 | 120.3° | 120.0° |
| C1 | C2 | N2 | 111.4° | 109.4° |
| C1 | C2 | H1 | 107.6° | 109.5° |
| C2 | N2 | C4 | 121.4° | 120.0° |
| N2 | C2 | H1 | 108.4° | 109.4° |
| C2 | N2 | H12 | 119.3° | 120.0° |
| N2 | C4 | C5 | 119.2° | 120.0° |
| N2 | C4 | O3 | 120.8° | 120.0° |
| C4 | N2 | H12 | 119.3° | 120.0° |
| C7 | C6 | O4 | 106.9° | 109.4° |
| C6 | C7 | C12 | 121.8° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | H6 | 110.1° | 109.5° |
| C7 | C6 | H7 | 110.1° | 109.4° |
| C6 | O4 | N3 | 110.0° | 114.0° |
| O4 | C6 | H6 | 110.1° | 109.5° |
| O4 | C6 | H7 | 110.1° | 109.5° |
| O4 | N3 | C5 | 109.9° | 111.0° |
| O4 | N3 | H13 | 109.4° | 111.0° |
| N3 | C5 | C4 | 122.5° | 109.5° |
| N3 | C5 | H4 | 106.1° | 109.5° |
| N3 | C5 | H5 | 106.1° | 109.4° |
| C5 | N3 | H13 | 109.4° | 110.9° |
| C5 | C4 | O3 | 119.7° | 120.0° |
| C4 | C5 | H4 | 106.1° | 109.5° |
| C4 | C5 | H5 | 106.1° | 109.5° |
| C12 | C7 | C8 | 118.3° | 120.0° |
| C7 | C12 | C11 | 121.5° | 120.0° |
| C7 | C12 | H18 | 119.2° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C7 | C8 | H14 | 119.6° | 120.0° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C12 | C11 | H8 | 120.5° | 120.0° |
| C11 | C12 | H18 | 119.3° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H14 | 119.5° | 120.0° |
| C8 | C9 | H15 | 119.9° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | S1 | 120.1° | 120.0° |
| C10 | C11 | H8 | 120.4° | 120.0° |
| C9 | C10 | S1 | 119.9° | 120.0° |
| C10 | C9 | H15 | 119.9° | 120.0° |
| C10 | S1 | N4 | 107.8° | 107.2° |
| C10 | S1 | O6 | 105.8° | 106.4° |
| C10 | S1 | O5 | 105.3° | 106.4° |
| N4 | S1 | O6 | 110.7° | 106.4° |
| N4 | S1 | O5 | 109.7° | 106.4° |
| S1 | N4 | H16 | 109.5° | 120.0° |
| S1 | N4 | H17 | 109.5° | 120.0° |
| O6 | S1 | O5 | 117.1° | 123.1° |
| H2 | C3 | H3 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H9 | N1 | H10 | 120.0° | 119.9° |
| H16 | N4 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C2 | H2 | 120.2° | 120.0° |
| O2 | C3 | C2 | H3 | 120.2° | 120.0° |
| O2 | C3 | C2 | C1 | 66.1° | 55.0° |
| O2 | C3 | C2 | N2 | 58.1° | 65.0° |
| O2 | C3 | C2 | H1 | 176.4° | 175.0° |
| O2 | C3 | H2 | H3 | 119.3° | 120.0° |
| C3 | C2 | C1 | N1 | 91.4° | 59.8° |
| C3 | C2 | C1 | O1 | 86.6° | 120.0° |
| C3 | C2 | C1 | N2 | 123.7° | 120.0° |
| C3 | C2 | C1 | H1 | 117.6° | 120.1° |
| C3 | C2 | N2 | H1 | 117.9° | 120.0° |
| C3 | C2 | N2 | C4 | 119.9° | 155.0° |
| C2 | C3 | H2 | H3 | 119.3° | 120.0° |
| C2 | C3 | O2 | H11 | 180.0° | 180.0° |
| C3 | C2 | N2 | H12 | 60.2° | 25.0° |
| N1 | C1 | O1 | C2 | 177.9° | 179.8° |
| N1 | C1 | C2 | N2 | 32.2° | 179.7° |
| N1 | C1 | C2 | H1 | 150.9° | 60.3° |
| C1 | N1 | H9 | H10 | 180.0° | 180.0° |
| O1 | C1 | C2 | N2 | 149.7° | 0.0° |
| O1 | C1 | C2 | H1 | 31.0° | 119.9° |
| O1 | C1 | N1 | H9 | 0.0° | 0.0° |
| O1 | C1 | N1 | H10 | 180.0° | 180.0° |
| C1 | C2 | N2 | H1 | 118.2° | 120.0° |
| C1 | C2 | N2 | C4 | 116.2° | 85.0° |
| C1 | C2 | C3 | H2 | 173.7° | 65.0° |
| C1 | C2 | C3 | H3 | 54.2° | 175.0° |
| C2 | C1 | N1 | H9 | 178.0° | 179.7° |
| C2 | C1 | N1 | H10 | 2.1° | 0.3° |
| C1 | C2 | N2 | H12 | 63.8° | 95.0° |
| C2 | N2 | C4 | H12 | 180.0° | 180.0° |
| C2 | N2 | C4 | C5 | 168.3° | 180.0° |
| C2 | N2 | C4 | O3 | 5.4° | 0.1° |
| N2 | C2 | C3 | H2 | 62.1° | 175.0° |
| N2 | C2 | C3 | H3 | 178.3° | 55.0° |
| N2 | C4 | C5 | N3 | 14.1° | 180.0° |
| N2 | C4 | C5 | O3 | 173.8° | 179.9° |
| C4 | N2 | C2 | H1 | 2.0° | 35.0° |
| N2 | C4 | C5 | H4 | 107.7° | 60.0° |
| N2 | C4 | C5 | H5 | 135.9° | 60.0° |
| C7 | C6 | O4 | H6 | 119.6° | 120.0° |
| C7 | C6 | O4 | H7 | 119.6° | 119.9° |
| C7 | C6 | O4 | N3 | 171.4° | 180.0° |
| C6 | C7 | C12 | C8 | 179.7° | 180.0° |
| C6 | C7 | C12 | C11 | 179.1° | 180.0° |
| C6 | C7 | C8 | C9 | 179.8° | 179.8° |
| C7 | C6 | H6 | H7 | 121.1° | 120.0° |
| C6 | C7 | C8 | H14 | 0.2° | 0.0° |
| C6 | C7 | C12 | H18 | 0.9° | 0.1° |
| C6 | O4 | N3 | C5 | 179.6° | 180.0° |
| O4 | C6 | C7 | C12 | 105.4° | 90.1° |
| O4 | C6 | C7 | C8 | 74.9° | 90.0° |
| O4 | C6 | H6 | H7 | 121.2° | 120.0° |
| C6 | O4 | N3 | H13 | 60.3° | 56.1° |
| O4 | N3 | C5 | H13 | 120.1° | 123.9° |
| O4 | N3 | C5 | C4 | 173.9° | 180.0° |
| O4 | N3 | C5 | H4 | 52.1° | 60.0° |
| O4 | N3 | C5 | H5 | 64.3° | 60.1° |
| N3 | O4 | C6 | H6 | 51.7° | 60.0° |
| N3 | O4 | C6 | H7 | 69.0° | 60.1° |
| N3 | C5 | C4 | H4 | 121.8° | 120.0° |
| N3 | C5 | C4 | H5 | 121.8° | 119.9° |
| N3 | C5 | C4 | O3 | 172.1° | 0.0° |
| N3 | C5 | H4 | H5 | 114.1° | 120.0° |
| C4 | C5 | H4 | H5 | 114.1° | 120.0° |
| C5 | C4 | N2 | H12 | 11.7° | 0.0° |
| C4 | C5 | N3 | H13 | 66.0° | 56.0° |
| O3 | C4 | C5 | H4 | 66.1° | 120.0° |
| O3 | C4 | C5 | H5 | 50.3° | 119.9° |
| O3 | C4 | N2 | H12 | 174.6° | 180.0° |
| C7 | C12 | C11 | H18 | 180.0° | 179.9° |
| C12 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C12 | C11 | C10 | 0.0° | 0.1° |
| C12 | C7 | C6 | H6 | 135.0° | 30.0° |
| C12 | C7 | C6 | H7 | 14.2° | 150.0° |
| C7 | C12 | C11 | H8 | 180.0° | 179.7° |
| C12 | C7 | C8 | H14 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 1.4° | 0.5° |
| C8 | C7 | C6 | H6 | 44.8° | 150.0° |
| C8 | C7 | C6 | H7 | 165.5° | 30.0° |
| C7 | C8 | C9 | H15 | 178.6° | 180.0° |
| C8 | C7 | C12 | H18 | 179.3° | 180.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.6° |
| C12 | C11 | C10 | C9 | 1.3° | 0.4° |
| C12 | C11 | C10 | S1 | 179.5° | 179.7° |
| C8 | C9 | C10 | C11 | 2.0° | 0.6° |
| C8 | C9 | C10 | H15 | 180.0° | 179.5° |
| C8 | C9 | C10 | S1 | 178.8° | 179.5° |
| C11 | C10 | C9 | S1 | 179.1° | 179.9° |
| C11 | C10 | S1 | N4 | 130.5° | 90.0° |
| C11 | C10 | S1 | O6 | 12.1° | 23.5° |
| C11 | C10 | S1 | O5 | 112.4° | 156.4° |
| C11 | C10 | C9 | H15 | 177.9° | 179.9° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C9 | C10 | S1 | N4 | 50.3° | 90.1° |
| C9 | C10 | S1 | O6 | 168.7° | 156.4° |
| C9 | C10 | S1 | O5 | 66.7° | 23.5° |
| C9 | C10 | C11 | H8 | 178.7° | 180.0° |
| C10 | C9 | C8 | H14 | 178.6° | 179.7° |
| C10 | S1 | N4 | O6 | 115.2° | 113.6° |
| C10 | S1 | N4 | O5 | 114.1° | 113.5° |
| C10 | S1 | O6 | O5 | 116.9° | 123.0° |
| S1 | C10 | C11 | H8 | 0.5° | 0.1° |
| S1 | C10 | C9 | H15 | 1.2° | 0.0° |
| C10 | S1 | N4 | H16 | 180.0° | 149.9° |
| C10 | S1 | N4 | H17 | 60.0° | 30.0° |
| N4 | S1 | O6 | O5 | 126.6° | 122.9° |
| S1 | N4 | H16 | H17 | 120.0° | 179.9° |
| O6 | S1 | N4 | H16 | 64.8° | 96.5° |
| O6 | S1 | N4 | H17 | 55.2° | 83.6° |
| O5 | S1 | N4 | H16 | 65.9° | 36.4° |
| O5 | S1 | N4 | H17 | 174.1° | 143.5° |
| H1 | C2 | C3 | H2 | 56.1° | 55.0° |
| H1 | C2 | C3 | H3 | 63.4° | 65.0° |
| H1 | C2 | N2 | H12 | 178.0° | 145.0° |
| H2 | C3 | O2 | H11 | 59.7° | 60.0° |
| H3 | C3 | O2 | H11 | 59.8° | 60.1° |
| H4 | C5 | N3 | H13 | 172.2° | 64.0° |
| H5 | C5 | N3 | H13 | 55.8° | 176.0° |
| H8 | C11 | C12 | H18 | 0.0° | 0.4° |
| H14 | C8 | C9 | H15 | 1.4° | 0.2° |
