I9V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | S8 | doub | 1.42Å | 1.46Å | |
| N23 | C22 | doub | 1.30Å | 1.45Å | |
| S8 | O10 | doub | 1.42Å | 1.46Å | |
| S8 | C11 | sing | 1.76Å | 1.82Å | |
| S8 | N7 | sing | 1.66Å | 1.71Å | |
| C22 | N24 | sing | 1.37Å | 1.45Å | |
| C22 | N21 | sing | 1.38Å | 1.26Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N21 | C20 | sing | 1.39Å | 1.46Å | |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N7 | C2 | sing | 1.46Å | 1.45Å | |
| C20 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| O6 | C4 | doub | 1.21Å | 1.26Å | |
| N19 | C18 | doub | 1.33Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | O5 | sing | 1.34Å | 1.26Å | |
| C18 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.78Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| N21 | H12 | sing | 0.97Å | 1.00Å | |
| N23 | H13 | sing | 0.97Å | 1.00Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | S8 | O10 | 100.6° | 123.2° |
| O9 | S8 | C11 | 111.3° | 106.4° |
| O9 | S8 | N7 | 111.3° | 106.4° |
| N23 | C22 | N24 | 118.9° | 120.0° |
| N23 | C22 | N21 | 118.4° | 120.0° |
| C22 | N23 | H13 | 112.0° | 120.0° |
| O10 | S8 | C11 | 111.7° | 106.4° |
| O10 | S8 | N7 | 113.6° | 106.4° |
| C11 | S8 | N7 | 108.2° | 107.2° |
| S8 | C11 | C12 | 120.5° | 119.5° |
| S8 | C11 | C16 | 119.3° | 119.5° |
| S8 | N7 | C2 | 123.6° | 120.0° |
| S8 | N7 | H11 | 105.8° | 120.0° |
| N24 | C22 | N21 | 122.7° | 120.0° |
| C22 | N24 | H14 | 120.0° | 120.0° |
| C22 | N24 | H15 | 120.0° | 120.0° |
| C22 | N21 | C20 | 126.0° | 120.0° |
| C22 | N21 | H12 | 117.0° | 120.0° |
| C3 | C2 | N7 | 110.1° | 109.5° |
| C3 | C2 | C4 | 109.3° | 109.4° |
| C3 | C2 | C1 | 110.1° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| N21 | C20 | C13 | 119.2° | 120.1° |
| N21 | C20 | N19 | 121.4° | 120.2° |
| C20 | N21 | H12 | 117.0° | 120.0° |
| C11 | C12 | C13 | 120.1° | 119.6° |
| C12 | C11 | C16 | 120.2° | 121.0° |
| C11 | C12 | H8 | 120.0° | 120.3° |
| C12 | C13 | C20 | 120.6° | 122.1° |
| C12 | C13 | C14 | 119.3° | 119.3° |
| C13 | C12 | H8 | 119.9° | 120.2° |
| C11 | C16 | C15 | 119.8° | 121.0° |
| C11 | C16 | H9 | 120.1° | 119.5° |
| N7 | C2 | C4 | 108.0° | 109.5° |
| N7 | C2 | C1 | 110.4° | 109.5° |
| C2 | N7 | H11 | 105.8° | 120.0° |
| C13 | C20 | N19 | 119.4° | 119.7° |
| C20 | C13 | C14 | 120.1° | 118.6° |
| C20 | N19 | C18 | 122.7° | 122.7° |
| C13 | C14 | C15 | 120.5° | 119.6° |
| C13 | C14 | C17 | 117.9° | 118.2° |
| C16 | C15 | C14 | 120.1° | 119.5° |
| C16 | C15 | H1 | 120.0° | 120.3° |
| C15 | C16 | H9 | 120.1° | 119.5° |
| C4 | C2 | C1 | 108.9° | 109.5° |
| C2 | C4 | O6 | 120.1° | 120.0° |
| C2 | C4 | O5 | 120.0° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| O6 | C4 | O5 | 119.9° | 120.0° |
| N19 | C18 | C17 | 120.4° | 122.0° |
| N19 | C18 | H10 | 119.8° | 119.0° |
| C15 | C14 | C17 | 121.6° | 122.2° |
| C14 | C15 | H1 | 119.9° | 120.3° |
| C14 | C17 | C18 | 119.5° | 118.8° |
| C14 | C17 | CL1 | 119.7° | 120.6° |
| C4 | O5 | H16 | 109.5° | 116.9° |
| C18 | C17 | CL1 | 120.8° | 120.6° |
| C17 | C18 | H10 | 119.8° | 119.0° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H14 | N24 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | S8 | O10 | C11 | 118.2° | 122.9° |
| O9 | S8 | O10 | N7 | 119.1° | 123.0° |
| O9 | S8 | C11 | N7 | 122.7° | 113.5° |
| O9 | S8 | C11 | C12 | 64.5° | 39.0° |
| O9 | S8 | C11 | C16 | 116.0° | 141.8° |
| O9 | S8 | N7 | C2 | 116.6° | 179.7° |
| O9 | S8 | N7 | H11 | 121.5° | 0.3° |
| N23 | C22 | N24 | N21 | 179.9° | 179.9° |
| N23 | C22 | N21 | C20 | 179.8° | 173.6° |
| N23 | C22 | N21 | H12 | 0.2° | 6.5° |
| N23 | C22 | N24 | H14 | 179.9° | 149.5° |
| N23 | C22 | N24 | H15 | 0.1° | 30.5° |
| O10 | S8 | C11 | N7 | 125.8° | 113.5° |
| O10 | S8 | C11 | C12 | 176.1° | 172.0° |
| O10 | S8 | C11 | C16 | 4.4° | 8.9° |
| O10 | S8 | N7 | C2 | 3.9° | 46.8° |
| O10 | S8 | N7 | H11 | 125.8° | 133.3° |
| S8 | C11 | C12 | C16 | 179.5° | 179.2° |
| S8 | C11 | C12 | C13 | 179.9° | 179.7° |
| C11 | S8 | N7 | C2 | 120.7° | 66.8° |
| S8 | C11 | C16 | C15 | 179.8° | 180.0° |
| S8 | C11 | C12 | H8 | 0.1° | 0.3° |
| S8 | C11 | C16 | H9 | 0.2° | 0.8° |
| C11 | S8 | N7 | H11 | 1.2° | 113.2° |
| S8 | N7 | C2 | C3 | 66.7° | 67.5° |
| N7 | S8 | C11 | C12 | 58.2° | 74.5° |
| N7 | S8 | C11 | C16 | 121.3° | 104.7° |
| S8 | N7 | C2 | H11 | 121.9° | 180.0° |
| S8 | N7 | C2 | C4 | 174.1° | 172.5° |
| S8 | N7 | C2 | C1 | 55.1° | 52.5° |
| N24 | C22 | N21 | C20 | 0.1° | 6.3° |
| N24 | C22 | N21 | H12 | 179.9° | 173.6° |
| N24 | C22 | N23 | H13 | 179.9° | 175.0° |
| C22 | N24 | H14 | H15 | 180.0° | 180.0° |
| C22 | N21 | C20 | H12 | 180.0° | 179.9° |
| C22 | N21 | C20 | C13 | 157.1° | 174.0° |
| C22 | N21 | C20 | N19 | 23.7° | 5.9° |
| N21 | C22 | N23 | H13 | 0.0° | 5.1° |
| N21 | C22 | N24 | H14 | 0.0° | 30.5° |
| N21 | C22 | N24 | H15 | 180.0° | 149.5° |
| C3 | C2 | N7 | C4 | 119.3° | 120.0° |
| C3 | C2 | N7 | C1 | 121.8° | 120.0° |
| C3 | C2 | C4 | C1 | 120.3° | 119.9° |
| C3 | C2 | C4 | O6 | 12.0° | 25.0° |
| C3 | C2 | C4 | O5 | 168.0° | 155.0° |
| C3 | C2 | C1 | H2 | 180.0° | 69.5° |
| C3 | C2 | C1 | H3 | 60.0° | 50.5° |
| C3 | C2 | C1 | H4 | 60.0° | 170.5° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | N7 | H11 | 171.4° | 112.6° |
| N21 | C20 | C13 | C12 | 0.3° | 0.2° |
| N21 | C20 | C13 | N19 | 179.3° | 179.9° |
| N21 | C20 | C13 | C14 | 179.7° | 180.0° |
| N21 | C20 | N19 | C18 | 179.8° | 180.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C20 | 179.7° | 179.7° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C16 | C15 | 0.3° | 0.8° |
| C12 | C11 | C16 | H9 | 179.7° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.5° |
| C12 | C13 | C20 | C14 | 180.0° | 179.8° |
| C12 | C13 | C20 | N19 | 179.6° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | C17 | 180.0° | 179.7° |
| C11 | C16 | C15 | H9 | 180.0° | 179.2° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H1 | 179.9° | 179.5° |
| C16 | C11 | C12 | H8 | 179.6° | 179.5° |
| N7 | C2 | C4 | C1 | 119.9° | 120.1° |
| N7 | C2 | C4 | O6 | 107.7° | 145.0° |
| N7 | C2 | C4 | O5 | 72.2° | 35.0° |
| N7 | C2 | C1 | H2 | 58.2° | 170.5° |
| N7 | C2 | C1 | H3 | 178.2° | 69.5° |
| N7 | C2 | C1 | H4 | 61.7° | 50.5° |
| N7 | C2 | C3 | H5 | 180.0° | 44.5° |
| N7 | C2 | C3 | H6 | 60.0° | 75.6° |
| N7 | C2 | C3 | H7 | 60.0° | 164.5° |
| C13 | C20 | N19 | C18 | 0.5° | 0.0° |
| C20 | C13 | C14 | C15 | 179.9° | 180.0° |
| C20 | C13 | C14 | C17 | 0.0° | 0.1° |
| C20 | C13 | C12 | H8 | 0.3° | 0.2° |
| C13 | C20 | N21 | H12 | 22.9° | 5.9° |
| N19 | C20 | C13 | C14 | 0.4° | 0.1° |
| C20 | N19 | C18 | C17 | 0.2° | 0.0° |
| C20 | N19 | C18 | H10 | 179.8° | 180.0° |
| N19 | C20 | N21 | H12 | 156.4° | 174.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | C17 | 179.9° | 179.9° |
| C13 | C14 | C17 | C18 | 0.2° | 0.0° |
| C13 | C14 | C17 | CL1 | 180.0° | 180.0° |
| C13 | C14 | C15 | H1 | 180.0° | 180.0° |
| C14 | C13 | C12 | H8 | 179.7° | 180.0° |
| C16 | C15 | C14 | H1 | 180.0° | 180.0° |
| C16 | C15 | C14 | C17 | 179.9° | 180.0° |
| C2 | C4 | O6 | O5 | 179.9° | 180.0° |
| C4 | C2 | C1 | H2 | 60.2° | 50.4° |
| C4 | C2 | C1 | H3 | 59.8° | 170.5° |
| C4 | C2 | C1 | H4 | 179.8° | 69.5° |
| C4 | C2 | C3 | H5 | 61.6° | 75.5° |
| C4 | C2 | C3 | H6 | 58.5° | 164.4° |
| C4 | C2 | C3 | H7 | 178.5° | 44.5° |
| C4 | C2 | N7 | H11 | 52.2° | 7.4° |
| C2 | C4 | O5 | H16 | 179.9° | 180.0° |
| C1 | C2 | C4 | O6 | 132.3° | 94.9° |
| C1 | C2 | C4 | O5 | 47.7° | 85.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 119.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 58.0° | 164.5° |
| C1 | C2 | C3 | H6 | 178.0° | 44.5° |
| C1 | C2 | C3 | H7 | 62.0° | 75.5° |
| C1 | C2 | N7 | H11 | 66.8° | 127.4° |
| O6 | C4 | O5 | H16 | 0.0° | 0.0° |
| N19 | C18 | C17 | C14 | 0.1° | 0.0° |
| N19 | C18 | C17 | H10 | 180.0° | 180.0° |
| N19 | C18 | C17 | CL1 | 179.9° | 180.0° |
| C15 | C14 | C17 | C18 | 179.9° | 179.9° |
| C15 | C14 | C17 | CL1 | 0.1° | 0.1° |
| C14 | C15 | C16 | H9 | 179.9° | 179.7° |
| C14 | C17 | C18 | CL1 | 179.8° | 180.0° |
| C17 | C14 | C15 | H1 | 0.1° | 0.1° |
| C14 | C17 | C18 | H10 | 179.8° | 180.0° |
| CL1 | C17 | C18 | H10 | 0.0° | 0.0° |
| H1 | C15 | C16 | H9 | 0.1° | 0.3° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
