IO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | C21 | sing | 1.47Å | 1.47Å | |
| O25 | C25 | doub | 1.21Å | 1.23Å | |
| O20 | C20 | doub | 1.21Å | 1.21Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| O43 | C31 | doub | 1.21Å | 1.22Å | |
| C25 | C24 | sing | 1.51Å | 1.51Å | |
| C25 | N30 | sing | 1.35Å | 1.33Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C20 | O21 | sing | 1.34Å | 1.31Å | |
| C12 | N30 | sing | 1.47Å | 1.46Å | |
| C12 | C16 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C16 | S | doub | 1.60Å | 1.55Å | |
| C31 | O42 | sing | 1.34Å | 1.31Å | |
| C31 | C30 | sing | 1.51Å | 1.52Å | |
| N29 | C13 | sing | 1.35Å | 1.34Å | |
| N29 | C30 | sing | 1.47Å | 1.46Å | |
| C13 | O18 | doub | 1.21Å | 1.23Å | |
| C30 | C32 | sing | 1.53Å | 1.54Å | |
| O42 | H1 | sing | 0.97Å | 0.95Å | |
| C30 | H2 | sing | 1.09Å | 1.10Å | |
| C32 | H3 | sing | 1.09Å | 1.10Å | |
| N29 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N30 | H9 | sing | 0.97Å | 1.00Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| N31 | H17 | sing | 1.01Å | 1.00Å | |
| N31 | H18 | sing | 1.01Å | 1.00Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å | |
| C32 | C1 | sing | 1.53Å | 14.81Å | |
| C32 | C2 | sing | 1.53Å | 14.81Å | |
| C1 | H4 | sing | 1.09Å | 0.00Å | |
| C1 | H5 | sing | 1.09Å | 0.00Å | |
| C1 | H19 | sing | 1.09Å | 0.00Å | |
| C2 | H21 | sing | 1.09Å | 0.00Å | |
| C2 | H22 | sing | 1.09Å | 0.00Å | |
| C2 | H23 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N31 | C21 | C20 | 110.1° | 109.4° |
| N31 | C21 | C22 | 109.7° | 109.5° |
| N31 | C21 | H16 | 109.7° | 109.5° |
| C21 | N31 | H17 | 109.5° | 111.0° |
| C21 | N31 | H18 | 109.4° | 111.0° |
| O25 | C25 | C24 | 121.7° | 120.0° |
| O25 | C25 | N30 | 122.7° | 120.0° |
| O20 | C20 | C21 | 121.8° | 120.1° |
| O20 | C20 | O21 | 124.7° | 119.9° |
| C20 | C21 | C22 | 109.3° | 109.5° |
| C21 | C20 | O21 | 113.5° | 120.0° |
| C20 | C21 | H16 | 109.1° | 109.5° |
| C21 | C22 | C23 | 108.5° | 109.4° |
| C21 | C22 | H14 | 109.7° | 109.4° |
| C21 | C22 | H15 | 109.7° | 109.5° |
| C22 | C21 | H16 | 109.0° | 109.5° |
| O43 | C31 | O42 | 124.6° | 120.0° |
| O43 | C31 | C30 | 122.5° | 120.0° |
| C24 | C25 | N30 | 115.6° | 119.9° |
| C25 | C24 | C23 | 111.4° | 109.4° |
| C25 | C24 | H10 | 109.0° | 109.5° |
| C25 | C24 | H11 | 109.0° | 109.5° |
| C25 | N30 | C12 | 122.5° | 119.9° |
| C25 | N30 | H9 | 118.7° | 120.0° |
| C22 | C23 | C24 | 113.1° | 109.4° |
| C22 | C23 | H12 | 108.6° | 109.5° |
| C22 | C23 | H13 | 108.6° | 109.5° |
| C23 | C22 | H14 | 109.7° | 109.5° |
| C23 | C22 | H15 | 109.7° | 109.5° |
| C23 | C24 | H10 | 109.0° | 109.4° |
| C23 | C24 | H11 | 109.0° | 109.5° |
| C24 | C23 | H12 | 108.5° | 109.4° |
| C24 | C23 | H13 | 108.5° | 109.4° |
| C20 | O21 | H20 | 109.5° | 117.0° |
| N30 | C12 | C16 | 110.4° | 109.5° |
| N30 | C12 | C13 | 108.5° | 109.5° |
| N30 | C12 | H7 | 111.0° | 109.5° |
| C12 | N30 | H9 | 118.7° | 120.0° |
| C16 | C12 | C13 | 106.4° | 109.5° |
| C12 | C16 | S | 123.2° | 120.0° |
| C16 | C12 | H7 | 110.5° | 109.5° |
| C12 | C16 | H8 | 118.4° | 120.0° |
| C12 | C13 | N29 | 115.3° | 120.0° |
| C12 | C13 | O18 | 121.3° | 120.0° |
| C13 | C12 | H7 | 110.0° | 109.5° |
| S | C16 | H8 | 118.4° | 119.9° |
| O42 | C31 | C30 | 112.8° | 120.0° |
| C31 | O42 | H1 | 109.5° | 117.0° |
| C31 | C30 | N29 | 110.3° | 109.5° |
| C31 | C30 | C32 | 111.2° | 109.5° |
| C31 | C30 | H2 | 106.9° | 109.5° |
| C13 | N29 | C30 | 121.6° | 120.0° |
| N29 | C13 | O18 | 123.4° | 120.0° |
| C13 | N29 | H6 | 119.2° | 120.0° |
| N29 | C30 | C32 | 113.7° | 109.5° |
| N29 | C30 | H2 | 107.7° | 109.4° |
| C30 | N29 | H6 | 119.2° | 120.0° |
| C32 | C30 | H2 | 106.6° | 109.5° |
| C30 | C32 | H3 | 109.5° | 109.5° |
| C30 | C32 | C1 | 106.1° | 109.5° |
| C30 | C32 | C2 | 106.1° | 109.5° |
| H3 | C32 | C1 | 37.7° | 109.5° |
| H3 | C32 | C2 | 37.7° | 109.4° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.4° | 109.5° |
| H17 | N31 | H18 | 109.5° | 111.0° |
| C1 | C32 | C2 | 0.0° | 109.4° |
| C32 | C1 | H4 | 90.0° | 109.5° |
| C32 | C1 | H5 | 90.0° | 109.5° |
| C32 | C1 | H19 | 90.0° | 109.4° |
| C32 | C2 | H21 | 90.0° | 109.4° |
| C32 | C2 | H22 | 90.0° | 109.5° |
| C32 | C2 | H23 | 90.0° | 109.5° |
| H4 | C1 | H5 | 90.0° | 109.5° |
| H4 | C1 | H19 | 90.0° | 109.5° |
| H5 | C1 | H19 | 90.0° | 109.5° |
| H21 | C2 | H22 | 90.0° | 109.4° |
| H21 | C2 | H23 | 90.0° | 109.5° |
| H22 | C2 | H23 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N31 | C21 | C20 | O20 | 1.1° | 20.0° |
| N31 | C21 | C20 | C22 | 120.5° | 120.0° |
| N31 | C21 | C20 | H16 | 120.4° | 120.0° |
| N31 | C21 | C22 | H16 | 120.1° | 120.1° |
| N31 | C21 | C22 | C23 | 60.9° | 65.0° |
| N31 | C21 | C20 | O21 | 178.4° | 160.0° |
| N31 | C21 | C22 | H14 | 59.0° | 175.0° |
| N31 | C21 | C22 | H15 | 179.2° | 54.9° |
| C21 | N31 | H17 | H18 | 120.0° | 124.0° |
| O25 | C25 | C24 | N30 | 179.7° | 179.9° |
| O25 | C25 | C24 | C23 | 98.9° | 0.1° |
| O25 | C25 | N30 | C12 | 0.1° | 0.1° |
| O25 | C25 | N30 | H9 | 179.9° | 180.0° |
| O25 | C25 | C24 | H10 | 140.8° | 119.9° |
| O25 | C25 | C24 | H11 | 21.4° | 120.1° |
| O20 | C20 | C21 | O21 | 179.5° | 180.0° |
| O20 | C20 | C21 | C22 | 121.6° | 100.0° |
| O20 | C20 | C21 | H16 | 119.3° | 140.0° |
| O20 | C20 | O21 | H20 | 0.0° | 0.0° |
| C20 | C21 | C22 | H16 | 119.1° | 120.0° |
| C20 | C21 | C22 | C23 | 178.3° | 175.0° |
| C20 | C21 | C22 | H14 | 61.8° | 55.0° |
| C20 | C21 | C22 | H15 | 58.4° | 65.0° |
| C20 | C21 | N31 | H17 | 180.0° | 64.0° |
| C20 | C21 | N31 | H18 | 60.0° | 60.1° |
| C21 | C20 | O21 | H20 | 179.5° | 180.0° |
| C21 | C22 | C23 | H14 | 119.8° | 120.0° |
| C21 | C22 | C23 | H15 | 119.9° | 120.0° |
| C21 | C22 | C23 | C24 | 175.8° | 180.0° |
| C22 | C21 | C20 | O21 | 57.9° | 80.0° |
| C21 | C22 | C23 | H12 | 63.7° | 60.0° |
| C21 | C22 | C23 | H13 | 55.3° | 60.1° |
| C21 | C22 | H14 | H15 | 120.4° | 120.0° |
| C22 | C21 | N31 | H17 | 59.6° | 176.1° |
| C22 | C21 | N31 | H18 | 179.7° | 59.9° |
| O43 | C31 | O42 | C30 | 179.5° | 179.7° |
| O43 | C31 | C30 | N29 | 15.2° | 0.0° |
| O43 | C31 | C30 | C32 | 142.3° | 120.0° |
| O43 | C31 | O42 | H1 | 0.0° | 0.0° |
| O43 | C31 | C30 | H2 | 101.6° | 120.0° |
| C25 | C24 | C23 | C22 | 172.7° | 180.0° |
| C25 | C24 | C23 | H10 | 120.3° | 120.0° |
| C25 | C24 | C23 | H11 | 120.3° | 120.0° |
| C24 | C25 | N30 | C12 | 179.8° | 180.0° |
| C24 | C25 | N30 | H9 | 0.2° | 0.0° |
| C25 | C24 | H10 | H11 | 119.1° | 120.0° |
| C25 | C24 | C23 | H12 | 66.7° | 60.0° |
| C25 | C24 | C23 | H13 | 52.2° | 60.0° |
| N30 | C25 | C24 | C23 | 81.4° | 180.0° |
| C25 | N30 | C12 | H9 | 180.0° | 180.0° |
| C25 | N30 | C12 | C16 | 77.7° | 85.0° |
| C25 | N30 | C12 | C13 | 166.1° | 155.0° |
| C25 | N30 | C12 | H7 | 45.2° | 35.0° |
| N30 | C25 | C24 | H10 | 38.9° | 60.0° |
| N30 | C25 | C24 | H11 | 158.3° | 60.0° |
| C22 | C23 | C24 | H12 | 120.5° | 120.0° |
| C22 | C23 | C24 | H13 | 120.5° | 120.0° |
| C22 | C23 | C24 | H10 | 67.0° | 60.0° |
| C22 | C23 | C24 | H11 | 52.5° | 60.0° |
| C22 | C23 | H12 | H13 | 118.4° | 120.1° |
| C23 | C22 | H14 | H15 | 120.5° | 120.0° |
| C23 | C22 | C21 | H16 | 59.2° | 55.1° |
| C23 | C24 | H10 | H11 | 119.1° | 120.0° |
| C24 | C23 | H12 | H13 | 118.3° | 119.9° |
| C24 | C23 | C22 | H14 | 55.9° | 60.0° |
| C24 | C23 | C22 | H15 | 64.4° | 60.0° |
| O21 | C20 | C21 | H16 | 61.2° | 40.0° |
| N30 | C12 | C16 | C13 | 117.5° | 120.0° |
| N30 | C12 | C16 | H7 | 123.2° | 120.0° |
| N30 | C12 | C13 | H7 | 121.6° | 120.0° |
| N30 | C12 | C16 | S | 11.2° | 0.0° |
| N30 | C12 | C13 | N29 | 166.1° | 180.0° |
| N30 | C12 | C13 | O18 | 15.3° | 0.0° |
| N30 | C12 | C16 | H8 | 168.8° | 180.0° |
| C16 | C12 | C13 | H7 | 119.7° | 120.0° |
| C12 | C16 | S | H8 | 180.0° | 180.0° |
| C16 | C12 | C13 | N29 | 47.4° | 60.0° |
| C16 | C12 | C13 | O18 | 134.0° | 120.0° |
| C16 | C12 | N30 | H9 | 102.3° | 95.0° |
| C13 | C12 | C16 | S | 128.7° | 120.0° |
| C12 | C13 | N29 | O18 | 178.6° | 180.0° |
| C12 | C13 | N29 | C30 | 165.3° | 180.0° |
| C12 | C13 | N29 | H6 | 14.6° | 0.1° |
| C13 | C12 | C16 | H8 | 51.3° | 60.0° |
| C13 | C12 | N30 | H9 | 13.9° | 25.0° |
| S | C16 | C12 | H7 | 112.0° | 120.0° |
| O42 | C31 | C30 | N29 | 165.2° | 179.7° |
| O42 | C31 | C30 | C32 | 38.1° | 59.7° |
| O42 | C31 | C30 | H2 | 78.0° | 60.3° |
| C31 | C30 | N29 | C13 | 159.8° | 85.0° |
| C31 | C30 | N29 | C32 | 125.7° | 120.0° |
| C31 | C30 | N29 | H2 | 116.3° | 120.0° |
| C31 | C30 | C32 | H2 | 116.2° | 120.0° |
| C30 | C31 | O42 | H1 | 179.5° | 179.7° |
| C31 | C30 | C32 | H3 | 180.0° | 60.0° |
| C31 | C30 | N29 | H6 | 20.2° | 95.0° |
| C31 | C30 | C32 | C1 | 140.5° | 180.0° |
| C31 | C30 | C32 | C2 | 140.5° | 60.0° |
| C13 | N29 | C30 | H6 | 180.0° | 179.9° |
| C13 | N29 | C30 | C32 | 74.5° | 155.0° |
| C13 | N29 | C30 | H2 | 43.4° | 35.0° |
| N29 | C13 | C12 | H7 | 72.4° | 59.9° |
| C30 | N29 | C13 | O18 | 13.3° | 0.0° |
| N29 | C30 | C32 | H2 | 118.5° | 120.0° |
| N29 | C30 | C32 | H3 | 54.8° | 60.0° |
| N29 | C30 | C32 | C1 | 15.2° | 60.0° |
| N29 | C30 | C32 | C2 | 15.2° | 180.0° |
| O18 | C13 | N29 | H6 | 166.7° | 180.0° |
| O18 | C13 | C12 | H7 | 106.3° | 120.0° |
| C30 | C32 | H3 | C1 | 91.3° | 120.0° |
| C30 | C32 | H3 | C2 | 91.3° | 120.0° |
| C32 | C30 | N29 | H6 | 105.5° | 25.0° |
| C30 | C32 | C1 | C2 | 90.0° | 120.0° |
| C30 | C32 | C1 | H4 | 90.0° | 180.0° |
| C30 | C32 | C1 | H5 | 90.0° | 60.0° |
| C30 | C32 | C1 | H19 | 90.0° | 60.0° |
| C30 | C32 | C2 | H21 | 90.0° | 60.0° |
| C30 | C32 | C2 | H22 | 90.0° | 180.0° |
| C30 | C32 | C2 | H23 | 90.0° | 60.0° |
| H2 | C30 | C32 | H3 | 63.8° | 180.0° |
| H2 | C30 | N29 | H6 | 136.5° | 145.0° |
| H2 | C30 | C32 | C1 | 103.3° | 60.0° |
| H2 | C30 | C32 | C2 | 103.3° | 60.0° |
| H3 | C32 | C1 | C2 | 90.0° | 119.9° |
| H3 | C32 | C1 | H4 | 90.0° | 59.9° |
| H3 | C32 | C1 | H5 | 90.0° | 60.1° |
| H3 | C32 | C1 | H19 | 90.0° | 179.9° |
| H3 | C32 | C2 | H21 | 90.0° | 60.0° |
| H3 | C32 | C2 | H22 | 90.0° | 59.9° |
| H3 | C32 | C2 | H23 | 90.0° | 180.0° |
| H7 | C12 | C16 | H8 | 68.0° | 60.0° |
| H7 | C12 | N30 | H9 | 134.8° | 145.0° |
| H10 | C24 | C23 | H12 | 53.5° | 180.0° |
| H10 | C24 | C23 | H13 | 172.5° | 60.0° |
| H11 | C24 | C23 | H12 | 173.0° | 60.0° |
| H11 | C24 | C23 | H13 | 68.0° | 180.0° |
| H12 | C23 | C22 | H14 | 176.4° | 180.0° |
| H12 | C23 | C22 | H15 | 56.2° | 59.9° |
| H13 | C23 | C22 | H14 | 64.6° | 59.9° |
| H13 | C23 | C22 | H15 | 175.1° | 180.0° |
| H14 | C22 | C21 | H16 | 179.1° | 65.0° |
| H15 | C22 | C21 | H16 | 60.7° | 175.0° |
| H16 | C21 | N31 | H17 | 60.0° | 56.0° |
| H16 | C21 | N31 | H18 | 60.0° | 180.0° |
| C32 | C1 | H4 | H5 | 90.0° | 120.0° |
| C32 | C1 | H4 | H19 | 90.0° | 120.0° |
| C32 | C1 | H5 | H19 | 90.0° | 120.0° |
| C1 | C32 | C2 | H21 | 90.0° | 180.0° |
| C1 | C32 | C2 | H22 | 90.0° | 60.0° |
| C1 | C32 | C2 | H23 | 90.0° | 60.0° |
| C2 | C32 | C1 | H4 | 90.0° | 60.0° |
| C2 | C32 | C1 | H5 | 90.0° | 180.0° |
| C2 | C32 | C1 | H19 | 90.0° | 60.0° |
| C32 | C2 | H21 | H22 | 90.0° | 120.0° |
| C32 | C2 | H21 | H23 | 90.0° | 120.0° |
| C32 | C2 | H22 | H23 | 90.0° | 120.1° |
| H4 | C1 | H5 | H19 | 90.0° | 120.0° |
| H21 | C2 | H22 | H23 | 90.0° | 120.0° |
