EBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
| C1 | S9 | sing | 1.78Å | 1.77Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.49Å | Aromatic |
| C2 | N7 | sing | 1.41Å | 1.45Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.06Å | |
| C4 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.06Å | |
| C5 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | S26 | sing | 1.75Å | 1.77Å | |
| C6 | H6 | sing | 1.09Å | 1.06Å | |
| N7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| N7 | C24 | sing | 1.45Å | 1.53Å | |
| C8 | S9 | sing | 1.79Å | 1.74Å | Aromatic |
| C8 | N20 | doub | 1.29Å | 1.32Å | |
| C10 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | S18 | sing | 1.78Å | 1.76Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.47Å | Aromatic |
| C11 | N16 | sing | 1.41Å | 1.55Å | Aromatic |
| C12 | C14 | doub | 1.39Å | 1.47Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.06Å | |
| C13 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.06Å | |
| C14 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | S23 | sing | 1.75Å | 1.75Å | |
| C15 | H15 | sing | 1.09Å | 1.06Å | |
| N16 | C17 | sing | 1.39Å | 1.58Å | Aromatic |
| N16 | C21 | sing | 1.45Å | 1.63Å | |
| C17 | S18 | sing | 1.79Å | 1.77Å | Aromatic |
| C17 | N19 | doub | 1.29Å | 1.36Å | |
| N19 | N20 | sing | 1.39Å | 1.46Å | |
| C21 | C22 | sing | 1.49Å | 1.55Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C22 | H223 | sing | 1.10Å | 1.10Å | |
| S23 | O39 | sing | 1.63Å | 1.93Å | |
| S23 | O48 | doub | 1.46Å | 1.97Å | |
| S23 | O49 | doub | 1.45Å | 1.83Å | |
| C24 | C25 | sing | 1.49Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C25 | H253 | sing | 1.10Å | 1.10Å | |
| S26 | O45 | doub | 1.46Å | 1.81Å | |
| S26 | O46 | doub | 1.45Å | 1.89Å | |
| S26 | O47 | sing | 1.63Å | 1.89Å | |
| O39 | H39 | sing | 0.99Å | 0.95Å | |
| O47 | H47 | sing | 0.99Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.0° | 122.3° |
| C2 | C1 | S9 | 113.6° | 110.6° |
| C1 | C2 | C4 | 120.5° | 118.9° |
| C1 | C2 | N7 | 111.9° | 113.7° |
| C3 | C1 | S9 | 126.4° | 127.0° |
| C1 | C3 | C5 | 119.2° | 118.3° |
| C1 | C3 | H3 | 120.4° | 120.9° |
| C1 | S9 | C8 | 89.3° | 90.7° |
| C4 | C2 | N7 | 127.6° | 127.4° |
| C2 | C4 | C6 | 119.3° | 119.4° |
| C2 | C4 | H4 | 120.4° | 121.6° |
| C2 | N7 | C8 | 109.7° | 114.1° |
| C2 | N7 | C24 | 125.5° | 119.9° |
| C5 | C3 | H3 | 120.4° | 120.9° |
| C3 | C5 | C6 | 121.1° | 120.4° |
| C3 | C5 | S26 | 119.4° | 119.8° |
| C6 | C4 | H4 | 120.3° | 119.0° |
| C4 | C6 | C5 | 119.9° | 120.7° |
| C4 | C6 | H6 | 120.1° | 119.0° |
| C6 | C5 | S26 | 119.5° | 119.8° |
| C5 | C6 | H6 | 120.0° | 120.2° |
| C5 | S26 | O45 | 113.1° | 108.0° |
| C5 | S26 | O46 | 156.2° | 106.9° |
| C5 | S26 | O47 | 80.2° | 105.2° |
| C8 | N7 | C24 | 124.7° | 126.0° |
| N7 | C8 | S9 | 115.4° | 110.8° |
| N7 | C8 | N20 | 121.1° | 131.6° |
| N7 | C24 | C25 | 112.0° | 111.2° |
| N7 | C24 | H241 | 108.8° | 107.8° |
| N7 | C24 | H242 | 107.9° | 107.7° |
| S9 | C8 | N20 | 123.5° | 117.6° |
| C8 | N20 | N19 | 129.0° | 110.4° |
| C11 | C10 | C12 | 120.7° | 122.3° |
| C11 | C10 | S18 | 115.2° | 110.7° |
| C10 | C11 | C13 | 119.7° | 118.8° |
| C10 | C11 | N16 | 115.0° | 113.7° |
| C12 | C10 | S18 | 124.1° | 127.0° |
| C10 | C12 | C14 | 118.5° | 118.3° |
| C10 | C12 | H12 | 120.8° | 120.8° |
| C10 | S18 | C17 | 91.1° | 90.6° |
| C13 | C11 | N16 | 125.3° | 127.5° |
| C11 | C13 | C15 | 120.5° | 119.5° |
| C11 | C13 | H13 | 119.7° | 121.5° |
| C11 | N16 | C17 | 102.9° | 114.1° |
| C11 | N16 | C21 | 113.6° | 119.9° |
| C14 | C12 | H12 | 120.7° | 120.9° |
| C12 | C14 | C15 | 121.3° | 120.4° |
| C12 | C14 | S23 | 121.3° | 119.8° |
| C15 | C13 | H13 | 119.7° | 119.0° |
| C13 | C15 | C14 | 119.3° | 120.7° |
| C13 | C15 | H15 | 120.4° | 119.0° |
| C15 | C14 | S23 | 117.4° | 119.7° |
| C14 | C15 | H15 | 120.4° | 120.3° |
| C14 | S23 | O39 | 110.6° | 105.2° |
| C14 | S23 | O48 | 88.0° | 107.9° |
| C14 | S23 | O49 | 160.7° | 106.9° |
| C17 | N16 | C21 | 106.5° | 126.0° |
| N16 | C17 | S18 | 115.8° | 110.9° |
| N16 | C17 | N19 | 122.5° | 131.6° |
| N16 | C21 | C22 | 120.4° | 111.1° |
| N16 | C21 | H211 | 106.7° | 107.8° |
| N16 | C21 | H212 | 103.0° | 107.7° |
| S18 | C17 | N19 | 121.7° | 117.5° |
| C17 | N19 | N20 | 117.5° | 110.4° |
| C22 | C21 | H211 | 106.7° | 110.5° |
| C22 | C21 | H212 | 103.0° | 110.7° |
| C21 | C22 | H221 | 109.5° | 110.9° |
| C21 | C22 | H222 | 109.4° | 110.9° |
| C21 | C22 | H223 | 109.5° | 109.8° |
| H211 | C21 | H212 | 117.8° | 108.9° |
| H221 | C22 | H222 | 109.4° | 109.2° |
| H221 | C22 | H223 | 109.4° | 107.9° |
| H222 | C22 | H223 | 109.5° | 108.0° |
| O39 | S23 | O48 | 134.9° | 107.0° |
| O39 | S23 | O49 | 81.8° | 108.1° |
| S23 | O39 | H39 | 110.6° | 115.2° |
| O48 | S23 | O49 | 73.0° | 120.7° |
| C25 | C24 | H241 | 108.8° | 110.5° |
| C25 | C24 | H242 | 108.0° | 110.7° |
| C24 | C25 | H251 | 109.5° | 110.9° |
| C24 | C25 | H252 | 109.5° | 110.8° |
| C24 | C25 | H253 | 109.4° | 109.8° |
| H241 | C24 | H242 | 111.2° | 108.8° |
| H251 | C25 | H252 | 109.4° | 109.3° |
| H251 | C25 | H253 | 109.5° | 108.0° |
| H252 | C25 | H253 | 109.5° | 108.0° |
| O45 | S26 | O46 | 90.6° | 120.7° |
| O45 | S26 | O47 | 162.5° | 107.0° |
| O46 | S26 | O47 | 76.0° | 108.1° |
| S26 | O47 | H47 | 80.2° | 115.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | S9 | 179.6° | 180.0° |
| C1 | C2 | C4 | N7 | 179.6° | 180.0° |
| C2 | C1 | C3 | C5 | 0.0° | 0.0° |
| C2 | C1 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C4 | C6 | 0.4° | 0.0° |
| C1 | C2 | C4 | H4 | 179.5° | 180.0° |
| C1 | C2 | N7 | C8 | 0.1° | 0.0° |
| C1 | C2 | N7 | C24 | 179.7° | 179.9° |
| C2 | C1 | S9 | C8 | 0.4° | 0.0° |
| C3 | C1 | C2 | C4 | 0.3° | 0.0° |
| C3 | C1 | C2 | N7 | 179.3° | 180.0° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.3° | 0.0° |
| C1 | C3 | C5 | S26 | 179.1° | 180.0° |
| C3 | C1 | S9 | C8 | 179.2° | 180.0° |
| S9 | C1 | C2 | C4 | 180.0° | 180.0° |
| S9 | C1 | C2 | N7 | 0.4° | 0.0° |
| S9 | C1 | C3 | C5 | 179.6° | 180.0° |
| S9 | C1 | C3 | H3 | 0.4° | 0.0° |
| C1 | S9 | C8 | N7 | 0.4° | 0.0° |
| C1 | S9 | C8 | N20 | 179.5° | 180.0° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C5 | 0.2° | 0.0° |
| C2 | C4 | C6 | H6 | 179.8° | 179.9° |
| C4 | C2 | N7 | C8 | 179.7° | 180.0° |
| C4 | C2 | N7 | C24 | 0.0° | 0.0° |
| N7 | C2 | C4 | C6 | 179.2° | 180.0° |
| N7 | C2 | C4 | H4 | 0.9° | 0.0° |
| C2 | N7 | C8 | C24 | 179.7° | 179.9° |
| C2 | N7 | C8 | S9 | 0.3° | 0.0° |
| C2 | N7 | C8 | N20 | 179.6° | 180.0° |
| C2 | N7 | C24 | C25 | 73.7° | 90.0° |
| C2 | N7 | C24 | H241 | 46.7° | 148.8° |
| C2 | N7 | C24 | H242 | 167.5° | 31.5° |
| C3 | C5 | C6 | C4 | 0.2° | 0.1° |
| C3 | C5 | C6 | S26 | 179.4° | 180.0° |
| C3 | C5 | C6 | H6 | 179.8° | 179.9° |
| C3 | C5 | S26 | O45 | 73.3° | 24.0° |
| C3 | C5 | S26 | O46 | 113.6° | 155.2° |
| C3 | C5 | S26 | O47 | 118.7° | 90.0° |
| H3 | C3 | C5 | C6 | 179.7° | 179.9° |
| H3 | C3 | C5 | S26 | 0.9° | 0.0° |
| C4 | C6 | C5 | H6 | 180.0° | 179.9° |
| C4 | C6 | C5 | S26 | 179.2° | 179.9° |
| H4 | C4 | C6 | C5 | 179.8° | 180.0° |
| H4 | C4 | C6 | H6 | 0.2° | 0.1° |
| C6 | C5 | S26 | O45 | 106.1° | 156.0° |
| C6 | C5 | S26 | O46 | 67.0° | 24.8° |
| C6 | C5 | S26 | O47 | 61.9° | 90.0° |
| S26 | C5 | C6 | H6 | 0.8° | 0.1° |
| C5 | S26 | O45 | O46 | 177.2° | 123.2° |
| C5 | S26 | O45 | O47 | 137.3° | 112.8° |
| C5 | S26 | O46 | O47 | 5.1° | 112.8° |
| C5 | S26 | O47 | H47 | 180.0° | 63.9° |
| N7 | C8 | S9 | N20 | 179.9° | 180.0° |
| N7 | C8 | N20 | N19 | 154.8° | 180.0° |
| C8 | N7 | C24 | C25 | 106.0° | 90.1° |
| C8 | N7 | C24 | H241 | 133.6° | 31.1° |
| C8 | N7 | C24 | H242 | 12.8° | 148.4° |
| C24 | N7 | C8 | S9 | 180.0° | 180.0° |
| C24 | N7 | C8 | N20 | 0.1° | 0.1° |
| N7 | C24 | C25 | H241 | 120.4° | 119.7° |
| N7 | C24 | C25 | H242 | 118.7° | 119.7° |
| N7 | C24 | H241 | H242 | 118.8° | 116.6° |
| N7 | C24 | C25 | H251 | 76.4° | 61.3° |
| N7 | C24 | C25 | H252 | 43.6° | 60.2° |
| N7 | C24 | C25 | H253 | 163.6° | 179.5° |
| S9 | C8 | N20 | N19 | 25.1° | 0.0° |
| C8 | N20 | N19 | C17 | 108.4° | 180.0° |
| C11 | C10 | C12 | S18 | 179.9° | 180.0° |
| C10 | C11 | C13 | N16 | 179.9° | 180.0° |
| C11 | C10 | C12 | C14 | 0.1° | 0.0° |
| C11 | C10 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C13 | C15 | 0.1° | 0.0° |
| C10 | C11 | C13 | H13 | 179.9° | 180.0° |
| C10 | C11 | N16 | C17 | 0.2° | 0.1° |
| C10 | C11 | N16 | C21 | 114.5° | 179.9° |
| C11 | C10 | S18 | C17 | 0.2° | 0.0° |
| C12 | C10 | C11 | C13 | 0.0° | 0.0° |
| C12 | C10 | C11 | N16 | 179.9° | 180.0° |
| C10 | C12 | C14 | H12 | 180.0° | 179.9° |
| C10 | C12 | C14 | C15 | 0.0° | 0.1° |
| C10 | C12 | C14 | S23 | 180.0° | 179.9° |
| C12 | C10 | S18 | C17 | 179.8° | 180.0° |
| S18 | C10 | C11 | C13 | 179.9° | 180.0° |
| S18 | C10 | C11 | N16 | 0.0° | 0.0° |
| S18 | C10 | C12 | C14 | 180.0° | 180.0° |
| S18 | C10 | C12 | H12 | 0.0° | 0.0° |
| C10 | S18 | C17 | N16 | 0.3° | 0.0° |
| C10 | S18 | C17 | N19 | 179.5° | 180.0° |
| C11 | C13 | C15 | H13 | 180.0° | 179.9° |
| C11 | C13 | C15 | C14 | 0.2° | 0.0° |
| C11 | C13 | C15 | H15 | 179.8° | 180.0° |
| C13 | C11 | N16 | C17 | 179.8° | 180.0° |
| C13 | C11 | N16 | C21 | 65.5° | 0.1° |
| N16 | C11 | C13 | C15 | 179.9° | 180.0° |
| N16 | C11 | C13 | H13 | 0.0° | 0.0° |
| C11 | N16 | C17 | C21 | 119.8° | 179.8° |
| C11 | N16 | C17 | S18 | 0.3° | 0.1° |
| C11 | N16 | C17 | N19 | 179.4° | 180.0° |
| C11 | N16 | C21 | C22 | 54.9° | 90.0° |
| C11 | N16 | C21 | H211 | 66.6° | 148.8° |
| C11 | N16 | C21 | H212 | 168.7° | 31.4° |
| C12 | C14 | C15 | C13 | 0.2° | 0.1° |
| C12 | C14 | C15 | S23 | 179.9° | 180.0° |
| C12 | C14 | C15 | H15 | 179.8° | 179.9° |
| C12 | C14 | S23 | O39 | 179.2° | 90.0° |
| C12 | C14 | S23 | O48 | 42.9° | 24.0° |
| C12 | C14 | S23 | O49 | 52.8° | 155.2° |
| H12 | C12 | C14 | C15 | 180.0° | 180.0° |
| H12 | C12 | C14 | S23 | 0.0° | 0.0° |
| C13 | C15 | C14 | H15 | 180.0° | 180.0° |
| C13 | C15 | C14 | S23 | 179.9° | 179.9° |
| H13 | C13 | C15 | C14 | 179.8° | 179.9° |
| H13 | C13 | C15 | H15 | 0.2° | 0.1° |
| C15 | C14 | S23 | O39 | 0.7° | 90.0° |
| C15 | C14 | S23 | O48 | 137.1° | 156.1° |
| C15 | C14 | S23 | O49 | 127.3° | 24.8° |
| S23 | C14 | C15 | H15 | 0.1° | 0.1° |
| C14 | S23 | O39 | O48 | 108.8° | 114.6° |
| C14 | S23 | O39 | O49 | 164.7° | 113.9° |
| C14 | S23 | O48 | O49 | 176.6° | 123.2° |
| C14 | S23 | O39 | H39 | 180.0° | 63.8° |
| N16 | C17 | S18 | N19 | 179.7° | 180.0° |
| N16 | C17 | N19 | N20 | 58.7° | 180.0° |
| C17 | N16 | C21 | C22 | 167.4° | 90.1° |
| C17 | N16 | C21 | H211 | 45.9° | 31.1° |
| C17 | N16 | C21 | H212 | 78.7° | 148.4° |
| C21 | N16 | C17 | S18 | 119.5° | 179.9° |
| C21 | N16 | C17 | N19 | 60.8° | 0.1° |
| N16 | C21 | C22 | H211 | 121.5° | 119.6° |
| N16 | C21 | C22 | H212 | 113.8° | 119.7° |
| N16 | C21 | H211 | H212 | 115.0° | 116.6° |
| N16 | C21 | C22 | H221 | 9.9° | 61.4° |
| N16 | C21 | C22 | H222 | 129.9° | 60.2° |
| N16 | C21 | C22 | H223 | 110.1° | 179.4° |
| S18 | C17 | N19 | N20 | 121.6° | 0.0° |
| C22 | C21 | H211 | H212 | 115.1° | 121.9° |
| C21 | C22 | H221 | H222 | 120.0° | 122.5° |
| C21 | C22 | H221 | H223 | 120.0° | 120.3° |
| C21 | C22 | H222 | H223 | 120.0° | 120.3° |
| H211 | C21 | C22 | H221 | 111.6° | 179.0° |
| H211 | C21 | C22 | H222 | 8.4° | 59.4° |
| H211 | C21 | C22 | H223 | 128.4° | 59.8° |
| H212 | C21 | C22 | H221 | 123.7° | 58.3° |
| H212 | C21 | C22 | H222 | 116.3° | 179.9° |
| H212 | C21 | C22 | H223 | 3.8° | 60.9° |
| H221 | C22 | H222 | H223 | 120.0° | 117.1° |
| O39 | S23 | O48 | O49 | 59.1° | 124.0° |
| O48 | S23 | O39 | H39 | 71.2° | 50.8° |
| O49 | S23 | O39 | H39 | 15.3° | 177.7° |
| C25 | C24 | H241 | H242 | 118.8° | 121.8° |
| C24 | C25 | H251 | H252 | 120.0° | 122.5° |
| C24 | C25 | H251 | H253 | 120.0° | 120.3° |
| C24 | C25 | H252 | H253 | 120.0° | 120.3° |
| H241 | C24 | C25 | H251 | 163.2° | 179.0° |
| H241 | C24 | C25 | H252 | 76.8° | 59.4° |
| H241 | C24 | C25 | H253 | 43.2° | 59.8° |
| H242 | C24 | C25 | H251 | 42.4° | 58.4° |
| H242 | C24 | C25 | H252 | 162.3° | 180.0° |
| H242 | C24 | C25 | H253 | 77.6° | 60.8° |
| H251 | C25 | H252 | H253 | 120.0° | 117.2° |
| O45 | S26 | O46 | O47 | 168.5° | 123.5° |
| O45 | S26 | O47 | H47 | 39.3° | 50.8° |
| O46 | S26 | O47 | H47 | 2.1° | 177.8° |
