71I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.42Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| O2 | C6 | sing | 1.40Å | 1.43Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.52Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.52Å | 1.51Å | |
| C5 | C6 | sing | 1.52Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C6 | S1 | sing | 1.82Å | 1.80Å | |
| N1 | C7 | doub | 1.29Å | 1.27Å | |
| C7 | S1 | sing | 1.77Å | 1.68Å | |
| C7 | N2 | sing | 1.38Å | 1.32Å | |
| N2 | C8 | sing | 1.46Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 107.8° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O1 | C1 | H2 | 109.9° | 109.5° |
| O1 | C1 | H3 | 109.9° | 109.5° |
| C1 | C2 | O2 | 109.1° | 109.8° |
| C1 | C2 | C3 | 110.7° | 109.8° |
| C2 | C1 | H2 | 109.9° | 109.5° |
| C2 | C1 | H3 | 109.9° | 109.5° |
| C1 | C2 | H4 | 109.2° | 109.8° |
| O2 | C2 | C3 | 108.0° | 107.7° |
| C2 | O2 | C6 | 114.1° | 118.5° |
| O2 | C2 | H4 | 110.5° | 109.8° |
| C2 | C3 | O3 | 112.7° | 109.7° |
| C2 | C3 | C4 | 106.7° | 108.1° |
| C3 | C2 | H4 | 109.3° | 109.9° |
| C2 | C3 | H5 | 109.0° | 109.7° |
| O2 | C6 | C5 | 112.2° | 117.9° |
| O2 | C6 | S1 | 115.6° | 111.8° |
| O2 | C6 | H10 | 110.1° | 108.5° |
| O3 | C3 | C4 | 109.3° | 109.7° |
| O3 | C3 | H5 | 110.1° | 109.8° |
| C3 | O3 | H6 | 109.5° | 114.0° |
| C3 | C4 | O4 | 109.6° | 109.0° |
| C3 | C4 | C5 | 110.0° | 112.1° |
| C4 | C3 | H5 | 109.0° | 109.8° |
| C3 | C4 | H7 | 108.7° | 109.0° |
| O4 | C4 | C5 | 110.1° | 109.0° |
| O4 | C4 | H7 | 109.8° | 108.9° |
| C4 | O4 | H8 | 109.5° | 114.0° |
| C4 | C5 | C6 | 112.4° | 114.3° |
| C4 | C5 | N1 | 105.4° | 108.9° |
| C5 | C4 | H7 | 108.7° | 108.9° |
| C4 | C5 | H9 | 111.4° | 108.3° |
| C6 | C5 | N1 | 103.9° | 109.1° |
| C5 | C6 | S1 | 103.9° | 102.1° |
| C6 | C5 | H9 | 111.2° | 108.4° |
| C5 | C6 | H10 | 108.8° | 108.4° |
| C5 | N1 | C7 | 115.8° | 119.0° |
| N1 | C5 | H9 | 112.1° | 107.6° |
| C6 | S1 | C7 | 91.4° | 93.9° |
| S1 | C6 | H10 | 105.9° | 107.6° |
| N1 | C7 | S1 | 114.4° | 109.0° |
| N1 | C7 | N2 | 120.2° | 125.5° |
| S1 | C7 | N2 | 125.4° | 125.5° |
| C7 | N2 | C8 | 126.1° | 120.0° |
| C7 | N2 | H11 | 116.9° | 120.0° |
| N2 | C8 | C9 | 105.7° | 109.5° |
| C8 | N2 | H11 | 117.0° | 120.0° |
| N2 | C8 | H12 | 110.4° | 109.5° |
| N2 | C8 | H13 | 110.4° | 109.5° |
| C8 | C9 | C10 | 110.4° | 109.5° |
| C9 | C8 | H12 | 110.4° | 109.4° |
| C9 | C8 | H13 | 110.4° | 109.5° |
| C8 | C9 | H14 | 109.2° | 109.5° |
| C8 | C9 | H15 | 109.2° | 109.5° |
| C9 | C10 | C11 | 109.7° | 109.5° |
| C10 | C9 | H14 | 109.2° | 109.5° |
| C10 | C9 | H15 | 109.2° | 109.5° |
| C9 | C10 | H16 | 109.4° | 109.5° |
| C9 | C10 | H17 | 109.4° | 109.5° |
| C11 | C10 | H16 | 109.4° | 109.4° |
| C11 | C10 | H17 | 109.4° | 109.4° |
| C10 | C11 | H18 | 109.5° | 109.5° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H20 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H2 | 119.8° | 120.0° |
| O1 | C1 | C2 | H3 | 119.8° | 120.0° |
| O1 | C1 | C2 | O2 | 58.7° | 65.0° |
| O1 | C1 | C2 | C3 | 60.0° | 176.7° |
| O1 | C1 | H2 | H3 | 120.8° | 120.0° |
| O1 | C1 | C2 | H4 | 179.6° | 55.8° |
| C1 | C2 | O2 | C3 | 120.3° | 119.6° |
| C1 | C2 | O2 | H4 | 120.1° | 120.8° |
| C1 | C2 | C3 | H4 | 120.3° | 120.9° |
| C1 | C2 | O2 | C6 | 176.0° | 175.7° |
| C1 | C2 | C3 | O3 | 54.3° | 56.3° |
| C1 | C2 | C3 | C4 | 174.3° | 175.9° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C2 | C1 | H2 | H3 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 68.2° | 64.3° |
| O2 | C2 | C3 | H4 | 120.3° | 119.5° |
| O2 | C2 | C3 | O3 | 173.7° | 175.9° |
| O2 | C2 | C3 | C4 | 66.4° | 64.5° |
| C2 | O2 | C6 | C5 | 52.0° | 37.0° |
| C2 | O2 | C6 | S1 | 66.8° | 80.8° |
| O2 | C2 | C1 | H2 | 178.5° | 55.0° |
| O2 | C2 | C1 | H3 | 61.1° | 175.0° |
| O2 | C2 | C3 | H5 | 51.1° | 55.2° |
| C2 | O2 | C6 | H10 | 173.3° | 160.7° |
| C3 | C2 | O2 | C6 | 63.7° | 56.1° |
| C2 | C3 | O3 | C4 | 118.5° | 118.7° |
| C2 | C3 | O3 | H5 | 121.9° | 120.6° |
| C2 | C3 | C4 | H5 | 117.5° | 119.7° |
| C2 | C3 | C4 | O4 | 178.3° | 177.1° |
| C2 | C3 | C4 | C5 | 60.5° | 56.4° |
| C3 | C2 | C1 | H2 | 59.8° | 63.3° |
| C3 | C2 | C1 | H3 | 179.8° | 56.7° |
| C2 | C3 | O3 | H6 | 180.0° | 60.0° |
| C2 | C3 | C4 | H7 | 58.3° | 64.2° |
| O2 | C6 | C5 | C4 | 44.4° | 25.7° |
| O2 | C6 | C5 | S1 | 125.5° | 122.9° |
| O2 | C6 | C5 | H10 | 122.0° | 123.7° |
| O2 | C6 | C5 | N1 | 157.9° | 147.9° |
| O2 | C6 | S1 | H10 | 122.1° | 119.1° |
| O2 | C6 | S1 | C7 | 149.5° | 150.0° |
| C6 | O2 | C2 | H4 | 55.9° | 63.5° |
| O2 | C6 | C5 | H9 | 81.3° | 95.1° |
| O3 | C3 | C4 | H5 | 120.4° | 120.7° |
| O3 | C3 | C4 | O4 | 56.2° | 63.3° |
| O3 | C3 | C4 | C5 | 177.4° | 176.0° |
| O3 | C3 | C2 | H4 | 66.0° | 64.6° |
| O3 | C3 | C4 | H7 | 63.8° | 55.4° |
| C3 | C4 | O4 | C5 | 121.1° | 122.6° |
| C3 | C4 | O4 | H7 | 119.3° | 118.8° |
| C3 | C4 | C5 | H7 | 118.8° | 120.6° |
| C3 | C4 | C5 | C6 | 50.2° | 36.8° |
| C3 | C4 | C5 | N1 | 162.8° | 159.1° |
| C4 | C3 | C2 | H4 | 53.9° | 55.1° |
| C4 | C3 | O3 | H6 | 61.5° | 178.7° |
| C3 | C4 | O4 | H8 | 180.0° | 60.0° |
| C3 | C4 | C5 | H9 | 75.4° | 84.1° |
| O4 | C4 | C5 | H7 | 120.3° | 118.7° |
| O4 | C4 | C5 | C6 | 171.0° | 157.5° |
| O4 | C4 | C5 | N1 | 76.4° | 80.2° |
| O4 | C4 | C3 | H5 | 64.1° | 57.4° |
| O4 | C4 | C5 | H9 | 45.4° | 36.6° |
| C4 | C5 | C6 | N1 | 113.5° | 122.2° |
| C4 | C5 | C6 | H9 | 125.7° | 120.8° |
| C4 | C5 | N1 | H9 | 121.4° | 117.2° |
| C4 | C5 | C6 | S1 | 81.1° | 97.2° |
| C4 | C5 | N1 | C7 | 91.2° | 108.9° |
| C5 | C4 | C3 | H5 | 57.0° | 63.3° |
| C5 | C4 | O4 | H8 | 58.9° | 177.4° |
| C4 | C5 | C6 | H10 | 166.5° | 149.4° |
| C6 | C5 | N1 | H9 | 120.2° | 117.4° |
| C5 | C6 | S1 | H10 | 114.6° | 114.0° |
| C6 | C5 | N1 | C7 | 27.2° | 16.5° |
| C5 | C6 | S1 | C7 | 26.1° | 23.1° |
| C6 | C5 | C4 | H7 | 68.7° | 83.8° |
| N1 | C5 | C6 | S1 | 32.4° | 25.1° |
| C5 | N1 | C7 | S1 | 7.5° | 2.1° |
| C5 | N1 | C7 | N2 | 173.4° | 177.8° |
| N1 | C5 | C4 | H7 | 43.9° | 38.5° |
| N1 | C5 | C6 | H10 | 80.1° | 88.4° |
| C6 | S1 | C7 | N1 | 12.2° | 15.8° |
| C6 | S1 | C7 | N2 | 166.8° | 164.1° |
| S1 | C6 | C5 | H9 | 153.2° | 142.0° |
| N1 | C7 | S1 | N2 | 179.0° | 179.9° |
| N1 | C7 | N2 | C8 | 178.8° | 180.0° |
| C7 | N1 | C5 | H9 | 147.4° | 133.9° |
| N1 | C7 | N2 | H11 | 1.2° | 0.1° |
| S1 | C7 | N2 | C8 | 0.2° | 0.1° |
| C7 | S1 | C6 | H10 | 88.4° | 90.9° |
| S1 | C7 | N2 | H11 | 179.9° | 180.0° |
| C7 | N2 | C8 | H11 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 175.2° | 180.0° |
| C7 | N2 | C8 | H12 | 55.8° | 60.0° |
| C7 | N2 | C8 | H13 | 65.4° | 60.0° |
| N2 | C8 | C9 | H12 | 119.4° | 120.0° |
| N2 | C8 | C9 | H13 | 119.4° | 120.1° |
| N2 | C8 | C9 | C10 | 164.3° | 180.0° |
| N2 | C8 | H12 | H13 | 121.8° | 120.0° |
| N2 | C8 | C9 | H14 | 75.5° | 60.0° |
| N2 | C8 | C9 | H15 | 44.2° | 60.0° |
| C8 | C9 | C10 | H14 | 120.1° | 120.0° |
| C8 | C9 | C10 | H15 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 79.7° | 180.0° |
| C9 | C8 | N2 | H11 | 4.8° | 0.0° |
| C9 | C8 | H12 | H13 | 121.7° | 120.0° |
| C8 | C9 | H14 | H15 | 119.6° | 120.0° |
| C8 | C9 | C10 | H16 | 160.2° | 60.0° |
| C8 | C9 | C10 | H17 | 40.3° | 60.1° |
| C9 | C10 | C11 | H16 | 120.0° | 120.0° |
| C9 | C10 | C11 | H17 | 120.0° | 119.9° |
| C10 | C9 | C8 | H12 | 44.9° | 60.0° |
| C10 | C9 | C8 | H13 | 76.2° | 60.0° |
| C10 | C9 | H14 | H15 | 119.6° | 120.0° |
| C9 | C10 | H16 | H17 | 119.9° | 120.0° |
| C9 | C10 | C11 | H18 | 180.0° | 180.0° |
| C9 | C10 | C11 | H19 | 60.0° | 59.9° |
| C9 | C10 | C11 | H20 | 60.0° | 60.0° |
| C11 | C10 | C9 | H14 | 40.4° | 59.9° |
| C11 | C10 | C9 | H15 | 160.1° | 60.0° |
| C11 | C10 | H16 | H17 | 119.9° | 119.9° |
| C10 | C11 | H18 | H19 | 120.0° | 120.1° |
| C10 | C11 | H18 | H20 | 120.0° | 120.0° |
| C10 | C11 | H19 | H20 | 120.0° | 120.0° |
| H1 | O1 | C1 | H2 | 60.2° | 60.0° |
| H1 | O1 | C1 | H3 | 60.3° | 60.0° |
| H2 | C1 | C2 | H4 | 60.6° | 175.8° |
| H3 | C1 | C2 | H4 | 59.8° | 64.2° |
| H4 | C2 | C3 | H5 | 171.5° | 174.8° |
| H5 | C3 | O3 | H6 | 58.1° | 60.6° |
| H5 | C3 | C4 | H7 | 175.9° | 176.2° |
| H7 | C4 | O4 | H8 | 60.7° | 58.8° |
| H7 | C4 | C5 | H9 | 165.7° | 155.3° |
| H9 | C5 | C6 | H10 | 40.7° | 28.6° |
| H11 | N2 | C8 | H12 | 124.2° | 120.0° |
| H11 | N2 | C8 | H13 | 114.6° | 120.1° |
| H12 | C8 | C9 | H14 | 165.1° | 180.0° |
| H12 | C8 | C9 | H15 | 75.2° | 60.0° |
| H13 | C8 | C9 | H14 | 43.9° | 60.1° |
| H13 | C8 | C9 | H15 | 163.6° | 180.0° |
| H14 | C9 | C10 | H16 | 79.6° | 179.9° |
| H14 | C9 | C10 | H17 | 160.4° | 60.0° |
| H15 | C9 | C10 | H16 | 40.1° | 60.0° |
| H15 | C9 | C10 | H17 | 79.8° | 179.9° |
| H16 | C10 | C11 | H18 | 60.0° | 60.0° |
| H16 | C10 | C11 | H19 | 180.0° | 180.0° |
| H16 | C10 | C11 | H20 | 60.0° | 60.0° |
| H17 | C10 | C11 | H18 | 60.0° | 60.0° |
| H17 | C10 | C11 | H19 | 60.0° | 60.0° |
| H17 | C10 | C11 | H20 | 179.9° | 180.0° |
| H18 | C11 | H19 | H20 | 120.0° | 120.0° |
