59I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | O19 | sing | 1.45Å | 1.40Å | |
| O15 | C13 | doub | 1.22Å | 1.26Å | |
| O19 | C18 | sing | 1.34Å | 1.40Å | |
| C13 | O14 | sing | 1.35Å | 1.25Å | |
| C13 | C8 | sing | 1.41Å | 1.51Å | |
| C18 | O20 | doub | 1.21Å | 1.18Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | S16 | sing | 1.81Å | 1.81Å | |
| C8 | N6 | sing | 1.41Å | 1.54Å | |
| C8 | C9 | doub | 1.35Å | 1.42Å | |
| N6 | C7 | sing | 1.47Å | 1.43Å | |
| C9 | S16 | sing | 1.76Å | 1.81Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C7 | C10 | sing | 1.54Å | 1.46Å | |
| C7 | C3 | sing | 1.53Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | O11 | doub | 1.21Å | 1.20Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| O14 | H22 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.53Å | 56.61Å | |
| C2 | O4 | sing | 1.43Å | 0.00Å | |
| C2 | C1 | sing | 1.53Å | 0.00Å | |
| C2 | H11 | sing | 1.09Å | 0.00Å | |
| O4 | H14 | sing | 0.97Å | 0.00Å | |
| C1 | H23 | sing | 1.09Å | 0.00Å | |
| C1 | H24 | sing | 1.09Å | 0.00Å | |
| C1 | H25 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C21 | C22 | 109.0° | 109.5° |
| C23 | C21 | O19 | 107.4° | 109.5° |
| C23 | C21 | H16 | 109.0° | 109.5° |
| C21 | C23 | H17 | 109.5° | 109.5° |
| C21 | C23 | H18 | 109.5° | 109.5° |
| C21 | C23 | H19 | 109.5° | 109.5° |
| C22 | C21 | O19 | 111.7° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C22 | C21 | H16 | 108.9° | 109.5° |
| C21 | O19 | C18 | 117.7° | 117.0° |
| O19 | C21 | H16 | 110.8° | 109.4° |
| O15 | C13 | O14 | 121.5° | 120.0° |
| O15 | C13 | C8 | 120.3° | 120.1° |
| O19 | C18 | O20 | 120.9° | 120.0° |
| O19 | C18 | C17 | 119.5° | 120.0° |
| O14 | C13 | C8 | 118.2° | 120.0° |
| C13 | O14 | H22 | 109.5° | 114.0° |
| C13 | C8 | N6 | 124.5° | 123.7° |
| C13 | C8 | C9 | 123.9° | 123.6° |
| O20 | C18 | C17 | 119.6° | 120.0° |
| C18 | C17 | S16 | 110.8° | 109.5° |
| C18 | C17 | H5 | 109.1° | 109.5° |
| C18 | C17 | H6 | 109.1° | 109.5° |
| C17 | S16 | C9 | 106.1° | 100.0° |
| S16 | C17 | H5 | 109.2° | 109.5° |
| S16 | C17 | H6 | 109.1° | 109.5° |
| N6 | C8 | C9 | 104.8° | 112.7° |
| C8 | N6 | C7 | 105.9° | 109.2° |
| C8 | N6 | H20 | 110.4° | 125.4° |
| C8 | C9 | S16 | 118.8° | 125.6° |
| C8 | C9 | C10 | 102.8° | 108.8° |
| N6 | C7 | C10 | 107.4° | 104.6° |
| N6 | C7 | C3 | 108.1° | 110.4° |
| N6 | C7 | H13 | 110.7° | 110.5° |
| C7 | N6 | H20 | 110.4° | 125.4° |
| S16 | C9 | C10 | 121.6° | 125.6° |
| C9 | C10 | C7 | 105.7° | 104.7° |
| C9 | C10 | C12 | 106.2° | 110.5° |
| C9 | C10 | H1 | 112.3° | 110.4° |
| C10 | C7 | C3 | 111.2° | 110.5° |
| C7 | C10 | C12 | 107.2° | 110.4° |
| C7 | C10 | H1 | 113.2° | 110.4° |
| C10 | C7 | H13 | 110.3° | 110.4° |
| C7 | C3 | C5 | 111.6° | 109.4° |
| C7 | C3 | H10 | 113.8° | 109.5° |
| C3 | C7 | H13 | 109.1° | 110.3° |
| C7 | C3 | C2 | 71.4° | 109.5° |
| C12 | C10 | H1 | 111.8° | 110.4° |
| C10 | C12 | H2 | 109.5° | 109.5° |
| C10 | C12 | H3 | 109.5° | 109.4° |
| C10 | C12 | H4 | 109.5° | 109.5° |
| C3 | C5 | O11 | 118.0° | 120.0° |
| C5 | C3 | H10 | 114.3° | 109.5° |
| C3 | C5 | H12 | 121.0° | 120.0° |
| C5 | C3 | C2 | 148.5° | 109.4° |
| O11 | C5 | H12 | 121.0° | 120.0° |
| H2 | C12 | H3 | 109.4° | 109.4° |
| H2 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.4° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.4° | 109.4° |
| H10 | C3 | C2 | 90.6° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.4° |
| H17 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| C3 | C2 | O4 | 90.0° | 109.4° |
| C3 | C2 | C1 | 90.0° | 109.5° |
| C3 | C2 | H11 | 90.0° | 109.5° |
| O4 | C2 | C1 | 90.0° | 109.4° |
| O4 | C2 | H11 | 90.0° | 109.4° |
| C2 | O4 | H14 | 90.0° | 114.0° |
| C1 | C2 | H11 | 90.0° | 109.5° |
| C2 | C1 | H23 | 90.0° | 109.4° |
| C2 | C1 | H24 | 90.0° | 109.5° |
| C2 | C1 | H25 | 90.0° | 109.5° |
| H23 | C1 | H24 | 90.0° | 109.5° |
| H23 | C1 | H25 | 90.0° | 109.4° |
| H24 | C1 | H25 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C21 | C22 | O19 | 118.5° | 120.0° |
| C23 | C21 | C22 | H16 | 118.8° | 120.0° |
| C23 | C21 | O19 | H16 | 118.9° | 120.0° |
| C23 | C21 | O19 | C18 | 172.7° | 90.0° |
| C23 | C21 | C22 | H7 | 180.0° | 60.0° |
| C23 | C21 | C22 | H8 | 60.0° | 60.0° |
| C23 | C21 | C22 | H9 | 60.0° | 180.0° |
| C21 | C23 | H17 | H18 | 120.0° | 120.0° |
| C21 | C23 | H17 | H19 | 120.0° | 120.1° |
| C21 | C23 | H18 | H19 | 120.0° | 120.0° |
| C22 | C21 | O19 | H16 | 121.6° | 120.0° |
| C22 | C21 | O19 | C18 | 53.2° | 150.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H9 | 120.0° | 120.0° |
| C21 | C22 | H8 | H9 | 120.0° | 120.0° |
| C22 | C21 | C23 | H17 | 180.0° | 60.0° |
| C22 | C21 | C23 | H18 | 60.0° | 180.0° |
| C22 | C21 | C23 | H19 | 60.0° | 60.0° |
| C21 | O19 | C18 | O20 | 90.9° | 0.0° |
| C21 | O19 | C18 | C17 | 90.9° | 180.0° |
| O19 | C21 | C22 | H7 | 61.5° | 60.0° |
| O19 | C21 | C22 | H8 | 58.6° | 180.0° |
| O19 | C21 | C22 | H9 | 178.5° | 60.0° |
| O19 | C21 | C23 | H17 | 58.8° | 60.0° |
| O19 | C21 | C23 | H18 | 178.8° | 60.0° |
| O19 | C21 | C23 | H19 | 61.2° | 180.0° |
| O15 | C13 | O14 | C8 | 179.4° | 180.0° |
| O15 | C13 | C8 | N6 | 89.4° | 174.7° |
| O15 | C13 | C8 | C9 | 124.0° | 5.3° |
| O15 | C13 | O14 | H22 | 0.0° | 0.0° |
| O19 | C18 | O20 | C17 | 178.2° | 180.0° |
| O19 | C18 | C17 | S16 | 122.2° | 180.0° |
| O19 | C18 | C17 | H5 | 2.0° | 60.0° |
| O19 | C18 | C17 | H6 | 117.6° | 60.0° |
| C18 | O19 | C21 | H16 | 68.4° | 30.0° |
| O14 | C13 | C8 | N6 | 91.3° | 5.3° |
| O14 | C13 | C8 | C9 | 55.3° | 174.7° |
| C13 | C8 | N6 | C9 | 151.8° | 180.0° |
| C13 | C8 | N6 | C7 | 128.2° | 180.0° |
| C13 | C8 | C9 | S16 | 105.6° | 0.0° |
| C13 | C8 | C9 | C10 | 116.9° | 180.0° |
| C13 | C8 | N6 | H20 | 8.7° | 0.0° |
| C8 | C13 | O14 | H22 | 179.4° | 180.0° |
| O20 | C18 | C17 | S16 | 59.6° | 0.0° |
| O20 | C18 | C17 | H5 | 179.8° | 120.0° |
| O20 | C18 | C17 | H6 | 60.6° | 120.0° |
| C18 | C17 | S16 | H5 | 120.2° | 120.0° |
| C18 | C17 | S16 | H6 | 120.2° | 120.0° |
| C18 | C17 | S16 | C9 | 140.3° | 174.9° |
| C18 | C17 | H5 | H6 | 119.4° | 120.0° |
| C17 | S16 | C9 | C8 | 7.8° | 114.7° |
| C17 | S16 | C9 | C10 | 121.5° | 65.3° |
| S16 | C17 | H5 | H6 | 119.4° | 120.0° |
| C8 | N6 | C7 | H20 | 119.5° | 179.9° |
| N6 | C8 | C9 | S16 | 102.4° | 180.0° |
| N6 | C8 | C9 | C10 | 35.1° | 0.0° |
| C8 | N6 | C7 | C10 | 1.1° | 0.1° |
| C8 | N6 | C7 | C3 | 119.0° | 118.8° |
| C8 | N6 | C7 | H13 | 121.6° | 118.9° |
| C9 | C8 | N6 | C7 | 23.6° | 0.0° |
| C8 | C9 | S16 | C10 | 129.3° | 180.0° |
| C8 | C9 | C10 | C7 | 35.3° | 0.1° |
| C8 | C9 | C10 | C12 | 148.9° | 118.8° |
| C8 | C9 | C10 | H1 | 88.6° | 118.9° |
| C9 | C8 | N6 | H20 | 143.1° | 180.0° |
| N6 | C7 | C10 | C9 | 20.5° | 0.1° |
| N6 | C7 | C10 | C3 | 118.2° | 118.9° |
| N6 | C7 | C10 | H13 | 120.7° | 118.9° |
| N6 | C7 | C3 | H13 | 120.4° | 122.4° |
| N6 | C7 | C10 | C12 | 133.4° | 118.8° |
| N6 | C7 | C3 | C5 | 175.0° | 50.2° |
| N6 | C7 | C10 | H1 | 102.9° | 118.9° |
| N6 | C7 | C3 | H10 | 53.8° | 170.2° |
| N6 | C7 | C3 | C2 | 28.4° | 69.7° |
| S16 | C9 | C10 | C7 | 100.7° | 179.9° |
| S16 | C9 | C10 | C12 | 13.0° | 61.2° |
| S16 | C9 | C10 | H1 | 135.4° | 61.1° |
| C9 | S16 | C17 | H5 | 20.1° | 65.0° |
| C9 | S16 | C17 | H6 | 99.5° | 54.9° |
| C9 | C10 | C7 | C12 | 113.0° | 118.9° |
| C9 | C10 | C7 | H1 | 123.3° | 118.8° |
| C9 | C10 | C7 | C3 | 138.6° | 118.7° |
| C9 | C10 | C12 | H1 | 122.8° | 122.4° |
| C9 | C10 | C12 | H2 | 180.0° | 56.9° |
| C9 | C10 | C12 | H3 | 60.0° | 63.1° |
| C9 | C10 | C12 | H4 | 60.0° | 176.9° |
| C9 | C10 | C7 | H13 | 100.2° | 119.0° |
| C10 | C7 | C3 | H13 | 121.9° | 122.3° |
| C7 | C10 | C12 | H1 | 124.6° | 122.3° |
| C10 | C7 | C3 | C5 | 57.3° | 65.0° |
| C7 | C10 | C12 | H2 | 67.4° | 58.4° |
| C7 | C10 | C12 | H3 | 52.6° | 178.3° |
| C7 | C10 | C12 | H4 | 172.6° | 61.7° |
| C10 | C7 | C3 | H10 | 171.5° | 54.9° |
| C10 | C7 | N6 | H20 | 120.6° | 180.0° |
| C10 | C7 | C3 | C2 | 89.3° | 175.0° |
| C3 | C7 | C10 | C12 | 108.4° | 122.4° |
| C7 | C3 | C5 | H10 | 130.9° | 120.0° |
| C7 | C3 | C5 | C2 | 89.5° | 120.0° |
| C7 | C3 | C5 | O11 | 86.5° | 120.0° |
| C3 | C7 | C10 | H1 | 15.3° | 0.1° |
| C7 | C3 | H10 | C2 | 69.9° | 120.1° |
| C7 | C3 | C5 | H12 | 93.5° | 60.0° |
| C3 | C7 | N6 | H20 | 0.4° | 61.2° |
| C7 | C3 | C2 | O4 | 90.0° | 60.1° |
| C7 | C3 | C2 | C1 | 90.0° | 180.0° |
| C7 | C3 | C2 | H11 | 90.0° | 59.9° |
| C10 | C12 | H2 | H3 | 120.0° | 119.9° |
| C10 | C12 | H2 | H4 | 120.0° | 120.1° |
| C10 | C12 | H3 | H4 | 120.0° | 120.0° |
| C12 | C10 | C7 | H13 | 12.7° | 0.1° |
| C3 | C5 | O11 | H12 | 180.0° | 180.0° |
| C5 | C3 | H10 | C2 | 160.2° | 120.0° |
| C5 | C3 | C7 | H13 | 64.6° | 172.7° |
| C5 | C3 | C2 | O4 | 90.0° | 180.0° |
| C5 | C3 | C2 | C1 | 90.0° | 60.1° |
| C5 | C3 | C2 | H11 | 90.0° | 60.0° |
| O11 | C5 | C3 | H10 | 44.4° | 0.0° |
| O11 | C5 | C3 | C2 | 176.0° | 120.0° |
| H1 | C10 | C12 | H2 | 57.2° | 179.3° |
| H1 | C10 | C12 | H3 | 177.2° | 59.3° |
| H1 | C10 | C12 | H4 | 62.8° | 60.7° |
| H1 | C10 | C7 | H13 | 136.4° | 122.2° |
| H2 | C12 | H3 | H4 | 120.0° | 120.0° |
| H7 | C22 | H8 | H9 | 119.9° | 120.0° |
| H7 | C22 | C21 | H16 | 61.2° | 180.0° |
| H8 | C22 | C21 | H16 | 178.8° | 60.0° |
| H9 | C22 | C21 | H16 | 58.8° | 60.0° |
| H10 | C3 | C5 | H12 | 135.6° | 180.0° |
| H10 | C3 | C7 | H13 | 66.6° | 67.4° |
| H10 | C3 | C2 | O4 | 90.0° | 60.0° |
| H10 | C3 | C2 | C1 | 90.0° | 59.9° |
| H10 | C3 | C2 | H11 | 90.0° | 180.0° |
| H12 | C5 | C3 | C2 | 4.0° | 60.0° |
| H13 | C7 | N6 | H20 | 119.0° | 61.2° |
| H13 | C7 | C3 | C2 | 148.8° | 52.7° |
| H16 | C21 | C23 | H17 | 61.3° | 179.9° |
| H16 | C21 | C23 | H18 | 58.8° | 59.9° |
| H16 | C21 | C23 | H19 | 178.7° | 60.0° |
| H17 | C23 | H18 | H19 | 120.0° | 120.0° |
| C3 | C2 | O4 | C1 | 90.0° | 120.0° |
| C3 | C2 | O4 | H11 | 90.0° | 120.1° |
| C3 | C2 | C1 | H11 | 90.0° | 120.1° |
| C3 | C2 | O4 | H14 | 90.0° | 60.0° |
| C3 | C2 | C1 | H23 | 90.0° | 60.0° |
| C3 | C2 | C1 | H24 | 90.0° | 179.9° |
| C3 | C2 | C1 | H25 | 90.0° | 59.9° |
| O4 | C2 | C1 | H11 | 90.0° | 120.0° |
| O4 | C2 | C1 | H23 | 90.0° | 180.0° |
| O4 | C2 | C1 | H24 | 90.0° | 60.0° |
| O4 | C2 | C1 | H25 | 90.0° | 60.1° |
| C1 | C2 | O4 | H14 | 90.0° | 59.9° |
| C2 | C1 | H23 | H24 | 90.0° | 120.1° |
| C2 | C1 | H23 | H25 | 90.0° | 120.0° |
| C2 | C1 | H24 | H25 | 90.0° | 120.1° |
| H11 | C2 | O4 | H14 | 90.0° | 179.9° |
| H11 | C2 | C1 | H23 | 90.0° | 60.1° |
| H11 | C2 | C1 | H24 | 90.0° | 59.9° |
| H11 | C2 | C1 | H25 | 90.0° | 180.0° |
| H23 | C1 | H24 | H25 | 90.0° | 119.9° |
