I5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.71Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| O7 | C8 | sing | 1.43Å | 1.40Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.11Å | |
| C9 | N10 | sing | 1.47Å | 1.48Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| N10 | C13 | sing | 1.47Å | 1.45Å | |
| N10 | H10 | sing | 1.01Å | 1.02Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| N15 | S16 | sing | 1.66Å | 1.63Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| S16 | O17 | doub | 1.42Å | 1.39Å | |
| S16 | O18 | doub | 1.42Å | 1.42Å | |
| S16 | C19 | sing | 1.76Å | 1.76Å | |
| C19 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C28 | sing | 1.40Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C28 | sing | 1.42Å | 1.43Å | Aromatic |
| C24 | N25 | sing | 1.31Å | 1.31Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| N25 | C26 | doub | 1.33Å | 1.34Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 120.7° | 120.0° |
| CL1 | C2 | C30 | 117.9° | 120.0° |
| C3 | C2 | C30 | 121.4° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C30 | C29 | 119.3° | 120.0° |
| C2 | C30 | H30 | 120.3° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | C29 | 121.4° | 120.0° |
| C6 | C5 | C29 | 120.1° | 120.0° |
| C5 | C6 | O7 | 100.0° | 109.5° |
| C5 | C6 | H6C1 | 115.8° | 109.4° |
| C5 | C6 | H6C2 | 115.8° | 109.5° |
| C5 | C29 | C30 | 119.3° | 120.0° |
| C5 | C29 | H29 | 120.3° | 120.0° |
| O7 | C6 | H6C1 | 115.8° | 109.5° |
| O7 | C6 | H6C2 | 115.8° | 109.5° |
| C6 | O7 | C8 | 111.2° | 106.8° |
| H6C1 | C6 | H6C2 | 94.6° | 109.4° |
| O7 | C8 | C9 | 113.5° | 109.5° |
| O7 | C8 | H8C1 | 110.7° | 109.4° |
| O7 | C8 | H8C2 | 110.7° | 109.5° |
| C9 | C8 | H8C1 | 110.7° | 109.5° |
| C9 | C8 | H8C2 | 110.7° | 109.5° |
| C8 | C9 | N10 | 114.8° | 109.5° |
| C8 | C9 | H9C1 | 110.3° | 109.5° |
| C8 | C9 | H9C2 | 110.3° | 109.5° |
| H8C1 | C8 | H8C2 | 99.6° | 109.5° |
| N10 | C9 | H9C1 | 110.3° | 109.5° |
| N10 | C9 | H9C2 | 110.3° | 109.4° |
| C9 | N10 | C13 | 112.3° | 106.7° |
| C9 | N10 | H10 | 111.1° | 106.7° |
| H9C1 | C9 | H9C2 | 100.0° | 109.4° |
| C13 | N10 | H10 | 111.2° | 106.7° |
| N10 | C13 | C14 | 109.8° | 109.5° |
| N10 | C13 | H131 | 112.1° | 109.5° |
| N10 | C13 | H132 | 112.1° | 109.5° |
| C14 | C13 | H131 | 112.1° | 109.5° |
| C14 | C13 | H132 | 112.0° | 109.5° |
| C13 | C14 | N15 | 105.4° | 109.4° |
| C13 | C14 | H141 | 113.8° | 109.5° |
| C13 | C14 | H142 | 113.7° | 109.4° |
| H131 | C13 | H132 | 98.3° | 109.5° |
| N15 | C14 | H141 | 113.7° | 109.5° |
| N15 | C14 | H142 | 113.8° | 109.5° |
| C14 | N15 | S16 | 119.0° | 120.0° |
| C14 | N15 | H15 | 120.5° | 120.0° |
| H141 | C14 | H142 | 96.7° | 109.5° |
| S16 | N15 | H15 | 120.5° | 120.0° |
| N15 | S16 | O17 | 99.4° | 105.7° |
| N15 | S16 | O18 | 111.1° | 105.8° |
| N15 | S16 | C19 | 104.1° | 107.4° |
| O17 | S16 | O18 | 125.6° | 125.3° |
| O17 | S16 | C19 | 113.3° | 105.8° |
| O18 | S16 | C19 | 101.8° | 105.8° |
| S16 | C19 | C20 | 118.3° | 120.3° |
| S16 | C19 | C28 | 122.6° | 120.2° |
| C20 | C19 | C28 | 119.0° | 119.4° |
| C19 | C20 | C21 | 122.0° | 121.1° |
| C19 | C20 | H20 | 119.0° | 119.4° |
| C19 | C28 | C23 | 118.3° | 119.6° |
| C19 | C28 | C27 | 125.3° | 122.2° |
| C21 | C20 | H20 | 119.0° | 119.5° |
| C20 | C21 | C22 | 120.2° | 121.0° |
| C20 | C21 | H21 | 119.9° | 119.4° |
| C22 | C21 | H21 | 119.9° | 119.5° |
| C21 | C22 | C23 | 119.8° | 119.6° |
| C21 | C22 | H22 | 120.2° | 120.2° |
| C23 | C22 | H22 | 120.1° | 120.2° |
| C22 | C23 | C24 | 120.0° | 122.1° |
| C22 | C23 | C28 | 120.7° | 119.3° |
| C24 | C23 | C28 | 119.3° | 118.6° |
| C23 | C24 | N25 | 121.5° | 119.9° |
| C23 | C24 | H24 | 119.3° | 120.1° |
| C23 | C28 | C27 | 116.4° | 118.2° |
| N25 | C24 | H24 | 119.2° | 120.0° |
| C24 | N25 | C26 | 121.0° | 122.8° |
| N25 | C26 | C27 | 121.8° | 121.9° |
| N25 | C26 | H26 | 119.1° | 119.1° |
| C27 | C26 | H26 | 119.1° | 119.0° |
| C26 | C27 | C28 | 120.1° | 118.6° |
| C26 | C27 | H27 | 119.9° | 120.7° |
| C28 | C27 | H27 | 120.0° | 120.6° |
| C30 | C29 | H29 | 120.4° | 120.0° |
| C29 | C30 | H30 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C30 | 178.7° | 179.7° |
| CL1 | C2 | C3 | C4 | 179.4° | 180.0° |
| CL1 | C2 | C3 | H3 | 0.6° | 0.0° |
| CL1 | C2 | C30 | C29 | 179.3° | 179.7° |
| CL1 | C2 | C30 | H30 | 0.8° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C2 | C3 | C4 | H4 | 178.2° | 180.0° |
| C3 | C2 | C30 | C29 | 0.5° | 0.6° |
| C3 | C2 | C30 | H30 | 179.5° | 180.0° |
| C30 | C2 | C3 | C4 | 0.7° | 0.3° |
| C30 | C2 | C3 | H3 | 179.3° | 179.7° |
| C2 | C30 | C29 | C5 | 1.4° | 0.6° |
| C2 | C30 | C29 | H30 | 180.0° | 179.4° |
| C2 | C30 | C29 | H29 | 178.6° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.1° | 180.0° |
| C3 | C4 | C5 | C29 | 2.7° | 0.1° |
| H3 | C3 | C4 | C5 | 178.2° | 180.0° |
| H3 | C3 | C4 | H4 | 1.8° | 0.0° |
| C4 | C5 | C6 | C29 | 175.5° | 179.9° |
| C4 | C5 | C6 | O7 | 75.1° | 90.0° |
| C4 | C5 | C6 | H6C1 | 50.1° | 150.0° |
| C4 | C5 | C6 | H6C2 | 159.6° | 30.1° |
| C4 | C5 | C29 | C30 | 2.5° | 0.2° |
| C4 | C5 | C29 | H29 | 177.5° | 180.0° |
| H4 | C4 | C5 | C6 | 1.9° | 0.0° |
| H4 | C4 | C5 | C29 | 177.3° | 180.0° |
| C5 | C6 | O7 | H6C1 | 125.3° | 120.0° |
| C5 | C6 | O7 | H6C2 | 125.3° | 120.1° |
| C5 | C6 | H6C1 | H6C2 | 121.7° | 120.0° |
| C5 | C6 | O7 | C8 | 147.1° | 180.0° |
| C6 | C5 | C29 | C30 | 177.8° | 179.7° |
| C6 | C5 | C29 | H29 | 2.2° | 0.0° |
| C29 | C5 | C6 | O7 | 100.3° | 89.9° |
| C29 | C5 | C6 | H6C1 | 134.4° | 30.1° |
| C29 | C5 | C6 | H6C2 | 24.9° | 150.0° |
| C5 | C29 | C30 | H29 | 180.0° | 179.7° |
| C5 | C29 | C30 | H30 | 178.6° | 180.0° |
| O7 | C6 | H6C1 | H6C2 | 121.6° | 120.0° |
| C6 | O7 | C8 | C9 | 174.2° | 180.0° |
| C6 | O7 | C8 | H8C1 | 48.9° | 60.0° |
| C6 | O7 | C8 | H8C2 | 60.5° | 60.0° |
| H6C1 | C6 | O7 | C8 | 87.6° | 60.0° |
| H6C2 | C6 | O7 | C8 | 21.8° | 59.9° |
| O7 | C8 | C9 | H8C1 | 125.3° | 120.0° |
| O7 | C8 | C9 | H8C2 | 125.3° | 120.0° |
| O7 | C8 | H8C1 | H8C2 | 116.6° | 120.0° |
| O7 | C8 | C9 | N10 | 7.6° | 65.0° |
| O7 | C8 | C9 | H9C1 | 117.6° | 175.0° |
| O7 | C8 | C9 | H9C2 | 132.9° | 55.0° |
| C9 | C8 | H8C1 | H8C2 | 116.6° | 120.0° |
| C8 | C9 | N10 | H9C1 | 125.3° | 120.1° |
| C8 | C9 | N10 | H9C2 | 125.2° | 120.0° |
| C8 | C9 | H9C1 | H9C2 | 116.1° | 120.0° |
| C8 | C9 | N10 | C13 | 78.6° | 180.0° |
| C8 | C9 | N10 | H10 | 156.1° | 66.2° |
| H8C1 | C8 | C9 | N10 | 132.9° | 55.0° |
| H8C1 | C8 | C9 | H9C1 | 7.6° | 65.1° |
| H8C1 | C8 | C9 | H9C2 | 101.9° | 175.0° |
| H8C2 | C8 | C9 | N10 | 117.6° | 175.0° |
| H8C2 | C8 | C9 | H9C1 | 117.1° | 54.9° |
| H8C2 | C8 | C9 | H9C2 | 7.6° | 65.0° |
| N10 | C9 | H9C1 | H9C2 | 116.1° | 120.0° |
| C9 | N10 | C13 | H10 | 125.2° | 113.8° |
| C9 | N10 | C13 | C14 | 157.1° | 180.0° |
| C9 | N10 | C13 | H131 | 77.6° | 60.0° |
| C9 | N10 | C13 | H132 | 31.9° | 60.0° |
| H9C1 | C9 | N10 | C13 | 46.7° | 59.9° |
| H9C1 | C9 | N10 | H10 | 78.6° | 173.7° |
| H9C2 | C9 | N10 | C13 | 156.2° | 60.0° |
| H9C2 | C9 | N10 | H10 | 30.9° | 53.8° |
| N10 | C13 | C14 | H131 | 125.3° | 120.0° |
| N10 | C13 | C14 | H132 | 125.3° | 120.0° |
| N10 | C13 | H131 | H132 | 118.0° | 120.0° |
| N10 | C13 | C14 | N15 | 168.3° | 180.0° |
| N10 | C13 | C14 | H141 | 66.4° | 60.0° |
| N10 | C13 | C14 | H142 | 43.1° | 60.0° |
| H10 | N10 | C13 | C14 | 31.9° | 66.2° |
| H10 | N10 | C13 | H131 | 157.2° | 173.8° |
| H10 | N10 | C13 | H132 | 93.3° | 53.8° |
| C14 | C13 | H131 | H132 | 118.0° | 120.0° |
| C13 | C14 | N15 | H141 | 125.3° | 120.0° |
| C13 | C14 | N15 | H142 | 125.3° | 119.9° |
| C13 | C14 | H141 | H142 | 119.7° | 120.0° |
| C13 | C14 | N15 | S16 | 92.7° | 164.5° |
| C13 | C14 | N15 | H15 | 87.3° | 15.5° |
| H131 | C13 | C14 | N15 | 43.1° | 60.0° |
| H131 | C13 | C14 | H141 | 168.3° | 180.0° |
| H131 | C13 | C14 | H142 | 82.2° | 60.0° |
| H132 | C13 | C14 | N15 | 66.4° | 60.0° |
| H132 | C13 | C14 | H141 | 58.9° | 60.0° |
| H132 | C13 | C14 | H142 | 168.3° | 180.0° |
| N15 | C14 | H141 | H142 | 119.7° | 120.1° |
| C14 | N15 | S16 | H15 | 180.0° | 180.0° |
| C14 | N15 | S16 | O17 | 165.1° | 47.8° |
| C14 | N15 | S16 | O18 | 31.1° | 177.4° |
| C14 | N15 | S16 | C19 | 77.8° | 64.8° |
| H141 | C14 | N15 | S16 | 142.0° | 44.5° |
| H141 | C14 | N15 | H15 | 38.0° | 135.5° |
| H142 | C14 | N15 | S16 | 32.5° | 75.6° |
| H142 | C14 | N15 | H15 | 147.5° | 104.4° |
| N15 | S16 | O17 | O18 | 124.5° | 123.1° |
| N15 | S16 | O17 | C19 | 109.9° | 113.8° |
| N15 | S16 | O18 | C19 | 110.3° | 113.8° |
| N15 | S16 | C19 | C20 | 98.6° | 116.0° |
| N15 | S16 | C19 | C28 | 84.1° | 63.7° |
| H15 | N15 | S16 | O17 | 14.9° | 132.2° |
| H15 | N15 | S16 | O18 | 149.0° | 2.6° |
| H15 | N15 | S16 | C19 | 102.2° | 115.2° |
| O17 | S16 | O18 | C19 | 130.2° | 123.1° |
| O17 | S16 | C19 | C20 | 154.5° | 3.4° |
| O17 | S16 | C19 | C28 | 22.8° | 176.3° |
| O18 | S16 | C19 | C20 | 17.0° | 131.3° |
| O18 | S16 | C19 | C28 | 160.3° | 49.0° |
| S16 | C19 | C20 | C28 | 177.4° | 179.7° |
| S16 | C19 | C20 | C21 | 178.1° | 180.0° |
| S16 | C19 | C20 | H20 | 1.9° | 0.1° |
| S16 | C19 | C28 | C23 | 178.9° | 179.8° |
| S16 | C19 | C28 | C27 | 1.6° | 0.6° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 3.0° | 0.0° |
| C19 | C20 | C21 | H21 | 177.0° | 179.9° |
| C20 | C19 | C28 | C23 | 3.8° | 0.5° |
| C20 | C19 | C28 | C27 | 178.8° | 179.8° |
| C28 | C19 | C20 | C21 | 4.5° | 0.3° |
| C28 | C19 | C20 | H20 | 175.5° | 179.7° |
| C19 | C28 | C23 | C22 | 1.8° | 0.5° |
| C19 | C28 | C23 | C24 | 177.8° | 179.7° |
| C19 | C28 | C23 | C27 | 177.6° | 179.3° |
| C19 | C28 | C27 | C26 | 177.3° | 179.7° |
| C19 | C28 | C27 | H27 | 2.7° | 0.5° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C20 | C21 | C22 | H22 | 179.1° | 180.0° |
| H20 | C20 | C21 | C22 | 176.9° | 180.0° |
| H20 | C20 | C21 | H21 | 3.1° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 179.3° | 180.0° |
| C21 | C22 | C23 | C28 | 0.3° | 0.2° |
| H21 | C21 | C22 | C23 | 179.2° | 180.0° |
| H21 | C21 | C22 | H22 | 0.9° | 0.0° |
| C22 | C23 | C24 | C28 | 179.7° | 179.8° |
| C22 | C23 | C24 | N25 | 178.9° | 180.0° |
| C22 | C23 | C24 | H24 | 1.1° | 0.0° |
| C22 | C23 | C28 | C27 | 179.4° | 179.7° |
| H22 | C22 | C23 | C24 | 0.7° | 0.0° |
| H22 | C22 | C23 | C28 | 179.7° | 179.8° |
| C23 | C24 | N25 | H24 | 180.0° | 179.9° |
| C23 | C24 | N25 | C26 | 1.0° | 0.1° |
| C24 | C23 | C28 | C27 | 0.3° | 0.4° |
| C28 | C23 | C24 | N25 | 0.8° | 0.2° |
| C28 | C23 | C24 | H24 | 179.2° | 179.9° |
| C23 | C28 | C27 | C26 | 0.0° | 0.5° |
| C23 | C28 | C27 | H27 | 180.0° | 179.8° |
| C24 | N25 | C26 | C27 | 0.6° | 0.1° |
| C24 | N25 | C26 | H26 | 179.4° | 180.0° |
| H24 | C24 | N25 | C26 | 179.0° | 180.0° |
| N25 | C26 | C27 | H26 | 180.0° | 179.9° |
| N25 | C26 | C27 | C28 | 0.1° | 0.3° |
| N25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| H26 | C26 | C27 | C28 | 179.9° | 179.8° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H29 | C29 | C30 | H30 | 1.4° | 0.3° |
