JO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C8 | N1 | sing | 1.45Å | 1.47Å | |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.47Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.33Å | |
| N2 | C6 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| N1 | C13 | sing | 1.48Å | 1.47Å | |
| C14 | O3 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C5 | N | sing | 1.49Å | 1.45Å | |
| C5 | S | sing | 1.85Å | 1.84Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| S | C1 | sing | 1.84Å | 1.84Å | |
| O1 | C4 | doub | 1.21Å | 1.22Å | |
| C3 | C1 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | O | sing | 1.34Å | 1.30Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| N | H25 | sing | 1.01Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | N1 | 114.6° | 109.6° |
| C8 | C9 | C10 | 115.1° | 110.3° |
| C9 | C8 | H12 | 108.2° | 109.5° |
| C9 | C8 | H11 | 108.2° | 109.5° |
| C8 | C9 | H14 | 108.0° | 109.3° |
| C8 | C9 | H13 | 108.1° | 109.4° |
| C8 | N1 | C7 | 116.0° | 118.7° |
| C8 | N1 | C13 | 116.9° | 122.7° |
| N1 | C8 | H12 | 108.2° | 109.4° |
| N1 | C8 | H11 | 108.2° | 109.4° |
| O2 | C7 | N1 | 121.6° | 120.0° |
| O2 | C7 | C6 | 119.7° | 120.0° |
| C9 | C10 | C11 | 115.7° | 114.3° |
| C10 | C9 | H14 | 108.0° | 109.3° |
| C10 | C9 | H13 | 108.0° | 109.2° |
| C9 | C10 | H16 | 107.9° | 108.5° |
| C9 | C10 | H15 | 107.9° | 108.6° |
| C10 | C11 | C12 | 117.1° | 109.3° |
| C11 | C10 | H16 | 107.9° | 108.4° |
| C11 | C10 | H15 | 107.9° | 108.5° |
| C10 | C11 | H18 | 107.5° | 109.4° |
| C10 | C11 | H17 | 107.5° | 109.5° |
| C14 | N2 | C6 | 125.6° | 120.0° |
| N2 | C14 | O3 | 124.8° | 120.0° |
| N2 | C14 | H24 | 117.6° | 120.0° |
| C14 | N2 | H23 | 117.2° | 119.9° |
| N2 | C6 | C7 | 108.1° | 109.5° |
| N2 | C6 | C5 | 112.3° | 109.5° |
| N2 | C6 | H | 110.9° | 109.5° |
| C6 | N2 | H23 | 117.2° | 120.0° |
| C11 | C12 | C13 | 116.7° | 110.1° |
| C12 | C11 | H18 | 107.5° | 109.5° |
| C12 | C11 | H17 | 107.5° | 109.5° |
| C11 | C12 | H19 | 107.6° | 109.3° |
| C11 | C12 | H20 | 107.6° | 109.4° |
| N1 | C7 | C6 | 118.8° | 120.0° |
| C7 | N1 | C13 | 127.1° | 118.6° |
| C7 | C6 | C5 | 106.6° | 109.5° |
| C7 | C6 | H | 109.7° | 109.5° |
| N1 | C13 | C12 | 114.3° | 112.1° |
| N1 | C13 | H21 | 108.3° | 108.9° |
| N1 | C13 | H22 | 108.2° | 108.9° |
| O3 | C14 | H24 | 117.6° | 120.0° |
| C6 | C5 | N | 113.2° | 111.1° |
| C6 | C5 | S | 107.3° | 111.1° |
| C6 | C5 | H10 | 109.7° | 111.0° |
| C5 | C6 | H | 109.2° | 109.4° |
| N | C5 | S | 108.1° | 100.9° |
| C5 | N | C3 | 111.2° | 110.9° |
| N | C5 | H10 | 111.5° | 111.1° |
| C5 | N | H25 | 109.0° | 111.0° |
| C5 | S | C1 | 94.6° | 94.7° |
| S | C5 | H10 | 106.7° | 111.2° |
| C13 | C12 | H19 | 107.6° | 109.4° |
| C13 | C12 | H20 | 107.6° | 109.4° |
| C12 | C13 | H21 | 108.3° | 109.0° |
| C12 | C13 | H22 | 108.2° | 109.0° |
| N | C3 | C1 | 111.9° | 112.9° |
| N | C3 | C4 | 109.7° | 108.8° |
| N | C3 | H7 | 108.0° | 108.7° |
| C3 | N | H25 | 109.1° | 111.0° |
| S | C1 | C3 | 102.7° | 103.6° |
| S | C1 | C | 108.9° | 110.6° |
| S | C1 | C2 | 109.3° | 110.6° |
| O1 | C4 | C3 | 124.5° | 120.0° |
| O1 | C4 | O | 124.0° | 120.0° |
| C1 | C3 | C4 | 113.3° | 108.8° |
| C3 | C1 | C | 112.4° | 110.6° |
| C3 | C1 | C2 | 111.8° | 110.6° |
| C1 | C3 | H7 | 106.9° | 108.8° |
| C3 | C4 | O | 111.5° | 120.0° |
| C4 | C3 | H7 | 106.8° | 108.7° |
| C | C1 | C2 | 111.2° | 110.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C4 | O | H8 | 109.5° | 117.0° |
| H12 | C8 | H11 | 109.5° | 109.4° |
| H14 | C9 | H13 | 109.5° | 109.3° |
| H16 | C10 | H15 | 109.5° | 108.3° |
| H18 | C11 | H17 | 109.4° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.3° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | N1 | H12 | 120.7° | 120.1° |
| C9 | C8 | N1 | H11 | 120.8° | 120.1° |
| C8 | C9 | C10 | H14 | 120.8° | 120.3° |
| C8 | C9 | C10 | H13 | 120.8° | 120.2° |
| C8 | C9 | C10 | C11 | 44.5° | 62.8° |
| C9 | C8 | N1 | C7 | 168.7° | 89.2° |
| C9 | C8 | N1 | C13 | 12.6° | 90.7° |
| C9 | C8 | H12 | H11 | 117.7° | 119.9° |
| C8 | C9 | H14 | H13 | 117.5° | 119.7° |
| C8 | C9 | C10 | H16 | 165.4° | 176.0° |
| C8 | C9 | C10 | H15 | 76.4° | 58.5° |
| C8 | N1 | C7 | O2 | 22.2° | 4.2° |
| N1 | C8 | C9 | C10 | 68.1° | 71.3° |
| C8 | N1 | C7 | C13 | 178.5° | 179.9° |
| C8 | N1 | C7 | C6 | 157.5° | 176.2° |
| C8 | N1 | C13 | C12 | 76.5° | 42.1° |
| N1 | C8 | H12 | H11 | 117.7° | 119.9° |
| N1 | C8 | C9 | H14 | 52.7° | 48.9° |
| N1 | C8 | C9 | H13 | 171.1° | 168.6° |
| C8 | N1 | C13 | H21 | 162.8° | 162.8° |
| C8 | N1 | C13 | H22 | 44.2° | 78.6° |
| O2 | C7 | C6 | N2 | 74.8° | 130.5° |
| O2 | C7 | N1 | C6 | 179.7° | 179.6° |
| O2 | C7 | N1 | C13 | 156.3° | 175.8° |
| O2 | C7 | C6 | C5 | 46.1° | 10.4° |
| O2 | C7 | C6 | H | 164.2° | 109.5° |
| C9 | C10 | C11 | H16 | 120.9° | 121.2° |
| C9 | C10 | C11 | H15 | 120.9° | 121.4° |
| C9 | C10 | C11 | C12 | 41.2° | 85.0° |
| C10 | C9 | C8 | H12 | 52.6° | 48.8° |
| C10 | C9 | C8 | H11 | 171.1° | 168.7° |
| C10 | C9 | H14 | H13 | 117.4° | 119.5° |
| C9 | C10 | H16 | H15 | 117.2° | 117.7° |
| C9 | C10 | C11 | H18 | 162.3° | 34.9° |
| C9 | C10 | C11 | H17 | 79.9° | 155.0° |
| C10 | C11 | C12 | H18 | 121.1° | 119.9° |
| C10 | C11 | C12 | H17 | 121.1° | 120.0° |
| C10 | C11 | C12 | C13 | 52.5° | 91.9° |
| C11 | C10 | C9 | H14 | 76.3° | 57.4° |
| C11 | C10 | C9 | H13 | 165.3° | 177.0° |
| C11 | C10 | H16 | H15 | 117.1° | 117.6° |
| C10 | C11 | H18 | H17 | 116.5° | 120.1° |
| C10 | C11 | C12 | H19 | 68.5° | 147.9° |
| C10 | C11 | C12 | H20 | 173.6° | 28.4° |
| C14 | N2 | C6 | H23 | 180.0° | 180.0° |
| C14 | N2 | C6 | C7 | 154.6° | 60.0° |
| N2 | C14 | O3 | H24 | 180.0° | 180.0° |
| C14 | N2 | C6 | C5 | 88.1° | 60.0° |
| C14 | N2 | C6 | H | 34.3° | 180.0° |
| N2 | C6 | C7 | N1 | 104.9° | 49.2° |
| N2 | C6 | C7 | C5 | 120.9° | 120.0° |
| N2 | C6 | C7 | H | 121.0° | 120.0° |
| C6 | N2 | C14 | O3 | 0.9° | 0.0° |
| N2 | C6 | C5 | H | 123.4° | 120.0° |
| N2 | C6 | C5 | N | 53.3° | 62.9° |
| N2 | C6 | C5 | S | 172.5° | 174.4° |
| N2 | C6 | C5 | H10 | 71.9° | 61.3° |
| C6 | N2 | C14 | H24 | 179.2° | 180.0° |
| C11 | C12 | C13 | N1 | 28.3° | 40.6° |
| C11 | C12 | C13 | H19 | 121.0° | 120.1° |
| C11 | C12 | C13 | H20 | 121.1° | 120.2° |
| C12 | C11 | C10 | H16 | 79.7° | 153.8° |
| C12 | C11 | C10 | H15 | 162.1° | 36.3° |
| C12 | C11 | H18 | H17 | 116.5° | 120.1° |
| C11 | C12 | H19 | H20 | 116.7° | 119.6° |
| C11 | C12 | C13 | H21 | 149.0° | 80.1° |
| C11 | C12 | C13 | H22 | 92.4° | 161.2° |
| N1 | C7 | C6 | C5 | 134.2° | 169.2° |
| C7 | N1 | C13 | C12 | 105.0° | 137.8° |
| C7 | N1 | C8 | H12 | 48.0° | 150.7° |
| C7 | N1 | C8 | H11 | 70.5° | 30.9° |
| N1 | C7 | C6 | H | 16.1° | 70.8° |
| C7 | N1 | C13 | H21 | 15.7° | 17.2° |
| C7 | N1 | C13 | H22 | 134.3° | 101.5° |
| C6 | C7 | N1 | C13 | 23.9° | 3.8° |
| C7 | C6 | C5 | H | 118.4° | 120.0° |
| C7 | C6 | C5 | N | 171.5° | 177.1° |
| C7 | C6 | C5 | S | 69.3° | 65.5° |
| C7 | C6 | C5 | H10 | 46.3° | 58.7° |
| C7 | C6 | N2 | H23 | 25.4° | 120.0° |
| N1 | C13 | C12 | H21 | 120.7° | 120.7° |
| N1 | C13 | C12 | H22 | 120.7° | 120.6° |
| C13 | N1 | C8 | H12 | 133.3° | 29.4° |
| C13 | N1 | C8 | H11 | 108.2° | 149.2° |
| N1 | C13 | C12 | H19 | 149.3° | 160.7° |
| N1 | C13 | C12 | H20 | 92.8° | 79.6° |
| N1 | C13 | H21 | H22 | 117.8° | 118.6° |
| O3 | C14 | N2 | H23 | 179.1° | 180.0° |
| C6 | C5 | N | S | 118.7° | 117.9° |
| C6 | C5 | N | H10 | 124.3° | 124.1° |
| C6 | C5 | S | H10 | 117.6° | 124.2° |
| C6 | C5 | N | C3 | 95.3° | 160.4° |
| C6 | C5 | S | C1 | 118.8° | 152.6° |
| C6 | C5 | N | H25 | 25.0° | 36.5° |
| C5 | C6 | N2 | H23 | 91.9° | 120.0° |
| N | C5 | S | H10 | 120.0° | 117.9° |
| C5 | N | C3 | H25 | 120.3° | 123.9° |
| N | C5 | S | C1 | 3.6° | 34.7° |
| C5 | N | C3 | C1 | 37.6° | 31.8° |
| C5 | N | C3 | C4 | 164.2° | 89.1° |
| C5 | N | C3 | H7 | 79.7° | 152.6° |
| N | C5 | C6 | H | 70.0° | 57.1° |
| S | C5 | N | C3 | 23.4° | 42.4° |
| C5 | S | C1 | C3 | 15.3° | 18.4° |
| C5 | S | C1 | C | 104.1° | 100.2° |
| C5 | S | C1 | C2 | 134.2° | 136.9° |
| S | C5 | C6 | H | 49.1° | 54.4° |
| S | C5 | N | H25 | 143.7° | 81.4° |
| C13 | C12 | C11 | H18 | 173.6° | 28.0° |
| C13 | C12 | C11 | H17 | 68.6° | 148.1° |
| C13 | C12 | H19 | H20 | 116.7° | 119.7° |
| C12 | C13 | H21 | H22 | 117.8° | 118.8° |
| N | C3 | C1 | S | 31.9° | 3.8° |
| N | C3 | C4 | O1 | 6.4° | 23.3° |
| N | C3 | C1 | C4 | 124.6° | 120.9° |
| N | C3 | C1 | H7 | 118.0° | 120.8° |
| N | C3 | C4 | H7 | 116.8° | 118.3° |
| N | C3 | C1 | C | 85.0° | 122.3° |
| N | C3 | C1 | C2 | 149.1° | 114.8° |
| N | C3 | C4 | O | 173.3° | 156.7° |
| C3 | N | C5 | H10 | 140.4° | 75.5° |
| S | C1 | C3 | C | 116.9° | 118.6° |
| S | C1 | C3 | C2 | 117.1° | 118.6° |
| S | C1 | C3 | C4 | 156.6° | 117.1° |
| S | C1 | C | C2 | 120.6° | 122.9° |
| S | C1 | C2 | H4 | 180.0° | 63.6° |
| S | C1 | C2 | H5 | 60.0° | 56.4° |
| S | C1 | C2 | H6 | 60.0° | 176.4° |
| S | C1 | C3 | H7 | 86.0° | 124.6° |
| C1 | S | C5 | H10 | 123.6° | 83.3° |
| S | C1 | C | H2 | 180.0° | 176.4° |
| S | C1 | C | H1 | 60.0° | 56.4° |
| S | C1 | C | H3 | 60.0° | 63.6° |
| O1 | C4 | C3 | C1 | 132.2° | 100.0° |
| O1 | C4 | C3 | O | 179.6° | 180.0° |
| O1 | C4 | C3 | H7 | 110.4° | 141.6° |
| O1 | C4 | O | H8 | 0.0° | 0.0° |
| C1 | C3 | C4 | H7 | 117.4° | 118.4° |
| C3 | C1 | C | C2 | 126.2° | 122.9° |
| C1 | C3 | C4 | O | 47.4° | 80.0° |
| C3 | C1 | C2 | H4 | 66.9° | 177.8° |
| C3 | C1 | C2 | H5 | 173.1° | 57.8° |
| C3 | C1 | C2 | H6 | 53.1° | 62.2° |
| C1 | C3 | N | H25 | 157.8° | 92.1° |
| C3 | C1 | C | H2 | 66.8° | 62.1° |
| C3 | C1 | C | H1 | 53.2° | 57.8° |
| C3 | C1 | C | H3 | 173.2° | 177.8° |
| C4 | C3 | C1 | C | 39.6° | 1.5° |
| C4 | C3 | C1 | C2 | 86.3° | 124.3° |
| C4 | C3 | N | H25 | 75.6° | 147.0° |
| C3 | C4 | O | H8 | 179.6° | 180.0° |
| C | C1 | C2 | H4 | 59.6° | 59.3° |
| C | C1 | C2 | H5 | 60.3° | 179.3° |
| C | C1 | C2 | H6 | 179.7° | 60.7° |
| C | C1 | C3 | H7 | 157.0° | 116.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.1° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | C3 | H7 | 31.1° | 6.0° |
| C2 | C1 | C | H2 | 59.4° | 60.7° |
| C2 | C1 | C | H1 | 179.4° | 179.3° |
| C2 | C1 | C | H3 | 60.6° | 59.3° |
| O | C4 | C3 | H7 | 70.0° | 38.4° |
| H12 | C8 | C9 | H14 | 173.5° | 169.0° |
| H12 | C8 | C9 | H13 | 68.2° | 71.3° |
| H11 | C8 | C9 | H14 | 68.0° | 71.1° |
| H11 | C8 | C9 | H13 | 50.3° | 48.6° |
| H14 | C9 | C10 | H16 | 44.6° | 63.8° |
| H14 | C9 | C10 | H15 | 162.8° | 178.7° |
| H13 | C9 | C10 | H16 | 73.7° | 55.8° |
| H13 | C9 | C10 | H15 | 44.5° | 61.7° |
| H16 | C10 | C11 | H18 | 41.4° | 86.3° |
| H16 | C10 | C11 | H17 | 159.2° | 33.8° |
| H15 | C10 | C11 | H18 | 76.7° | 156.3° |
| H15 | C10 | C11 | H17 | 41.0° | 83.7° |
| H18 | C11 | C12 | H19 | 52.6° | 92.2° |
| H18 | C11 | C12 | H20 | 65.3° | 148.3° |
| H17 | C11 | C12 | H19 | 170.4° | 27.9° |
| H17 | C11 | C12 | H20 | 52.5° | 91.6° |
| H19 | C12 | C13 | H21 | 89.9° | 40.1° |
| H19 | C12 | C13 | H22 | 28.6° | 78.7° |
| H20 | C12 | C13 | H21 | 27.9° | 159.7° |
| H20 | C12 | C13 | H22 | 146.5° | 41.0° |
| H4 | C2 | H5 | H6 | 120.0° | 119.9° |
| H7 | C3 | N | H25 | 40.5° | 28.8° |
| H10 | C5 | C6 | H | 164.7° | 178.7° |
| H10 | C5 | N | H25 | 99.3° | 160.6° |
| H | C6 | N2 | H23 | 145.7° | 0.0° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H24 | C14 | N2 | H23 | 0.8° | 0.0° |
