D9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C14 | doub | 1.21Å | 1.25Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | O15 | sing | 1.34Å | 1.36Å | |
| C13 | C12 | sing | 1.53Å | 1.59Å | |
| C12 | N11 | sing | 1.46Å | 1.48Å | |
| C22 | C20 | sing | 1.51Å | 1.55Å | |
| N19 | C20 | sing | 1.31Å | 1.36Å | Aromatic |
| N19 | C17 | doub | 1.30Å | 1.35Å | Aromatic |
| N11 | C17 | sing | 1.38Å | 1.36Å | |
| N11 | C4 | sing | 1.40Å | 1.44Å | |
| C20 | C21 | doub | 1.37Å | 1.41Å | Aromatic |
| C17 | S18 | sing | 1.71Å | 1.60Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | S18 | sing | 1.76Å | 1.64Å | Aromatic |
| C21 | C23 | sing | 1.42Å | 1.42Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| O25 | C23 | sing | 1.35Å | 1.37Å | |
| O25 | C26 | sing | 1.43Å | 1.39Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | O24 | doub | 1.22Å | 1.19Å | |
| C2 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | S7 | sing | 1.76Å | 1.75Å | |
| N10 | S7 | sing | 1.66Å | 1.66Å | |
| O9 | S7 | doub | 1.42Å | 1.51Å | |
| S7 | O8 | doub | 1.42Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C14 | C13 | 123.0° | 120.0° |
| O16 | C14 | O15 | 119.8° | 120.0° |
| C13 | C14 | O15 | 117.2° | 120.0° |
| C14 | C13 | C12 | 113.8° | 109.5° |
| C14 | C13 | H5 | 108.3° | 109.5° |
| C14 | C13 | H6 | 108.4° | 109.5° |
| C14 | O15 | H15 | 109.5° | 117.0° |
| C13 | C12 | N11 | 126.2° | 109.5° |
| C13 | C12 | H3 | 105.2° | 109.4° |
| C13 | C12 | H4 | 105.2° | 109.4° |
| C12 | C13 | H5 | 108.4° | 109.4° |
| C12 | C13 | H6 | 108.3° | 109.4° |
| C12 | N11 | C17 | 125.8° | 120.0° |
| C12 | N11 | C4 | 118.2° | 120.0° |
| N11 | C12 | H3 | 105.1° | 109.5° |
| N11 | C12 | H4 | 105.1° | 109.5° |
| C22 | C20 | N19 | 116.0° | 123.0° |
| C22 | C20 | C21 | 127.2° | 123.0° |
| C20 | C22 | H12 | 109.5° | 109.4° |
| C20 | C22 | H13 | 109.5° | 109.5° |
| C20 | C22 | H14 | 109.5° | 109.5° |
| C20 | N19 | C17 | 106.4° | 117.3° |
| N19 | C20 | C21 | 116.8° | 114.0° |
| N19 | C17 | N11 | 117.0° | 124.7° |
| N19 | C17 | S18 | 116.1° | 110.5° |
| C17 | N11 | C4 | 116.0° | 120.0° |
| N11 | C17 | S18 | 126.8° | 124.7° |
| N11 | C4 | C5 | 123.0° | 120.1° |
| N11 | C4 | C3 | 117.2° | 120.1° |
| C20 | C21 | S18 | 106.6° | 107.8° |
| C20 | C21 | C23 | 130.0° | 126.1° |
| C17 | S18 | C21 | 94.1° | 90.4° |
| C5 | C4 | C3 | 119.2° | 119.8° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | H1 | 120.3° | 120.0° |
| C4 | C3 | C2 | 121.1° | 119.9° |
| C4 | C3 | H16 | 119.5° | 120.0° |
| C5 | C6 | C1 | 122.9° | 120.1° |
| C6 | C5 | H1 | 120.3° | 120.0° |
| C5 | C6 | H2 | 118.5° | 119.9° |
| S18 | C21 | C23 | 123.4° | 126.1° |
| C21 | C23 | O25 | 115.9° | 120.0° |
| C21 | C23 | O24 | 123.4° | 120.0° |
| C3 | C2 | C1 | 120.7° | 120.1° |
| C2 | C3 | H16 | 119.4° | 120.1° |
| C3 | C2 | H17 | 119.6° | 120.0° |
| C27 | C26 | O25 | 106.9° | 109.5° |
| C27 | C26 | H7 | 110.1° | 109.5° |
| C27 | C26 | H8 | 110.1° | 109.5° |
| C26 | C27 | H9 | 109.5° | 109.5° |
| C26 | C27 | H10 | 109.4° | 109.4° |
| C26 | C27 | H11 | 109.5° | 109.5° |
| C23 | O25 | C26 | 119.6° | 117.0° |
| O25 | C23 | O24 | 120.6° | 120.0° |
| O25 | C26 | H7 | 110.1° | 109.5° |
| O25 | C26 | H8 | 110.1° | 109.5° |
| C6 | C1 | C2 | 116.3° | 120.1° |
| C6 | C1 | S7 | 122.6° | 119.9° |
| C1 | C6 | H2 | 118.6° | 120.0° |
| C2 | C1 | S7 | 121.0° | 119.9° |
| C1 | C2 | H17 | 119.7° | 119.9° |
| C1 | S7 | N10 | 107.4° | 107.2° |
| C1 | S7 | O9 | 105.6° | 106.4° |
| C1 | S7 | O8 | 110.5° | 106.4° |
| N10 | S7 | O9 | 108.9° | 106.4° |
| N10 | S7 | O8 | 108.3° | 106.4° |
| S7 | N10 | H18 | 109.5° | 120.0° |
| S7 | N10 | H19 | 109.5° | 120.0° |
| O9 | S7 | O8 | 115.7° | 123.2° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C26 | H8 | 109.4° | 109.4° |
| H9 | C27 | H10 | 109.4° | 109.5° |
| H9 | C27 | H11 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.4° | 109.5° |
| H12 | C22 | H14 | 109.4° | 109.4° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H18 | N10 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C14 | C13 | O15 | 180.0° | 180.0° |
| O16 | C14 | C13 | C12 | 155.1° | 0.1° |
| O16 | C14 | C13 | H5 | 34.4° | 120.0° |
| O16 | C14 | C13 | H6 | 84.3° | 120.1° |
| O16 | C14 | O15 | H15 | 0.0° | 0.0° |
| C14 | C13 | C12 | H5 | 120.6° | 120.1° |
| C14 | C13 | C12 | H6 | 120.7° | 120.0° |
| C14 | C13 | C12 | N11 | 80.1° | 180.0° |
| C14 | C13 | C12 | H3 | 157.6° | 60.0° |
| C14 | C13 | C12 | H4 | 42.1° | 59.9° |
| C14 | C13 | H5 | H6 | 118.0° | 120.0° |
| C13 | C14 | O15 | H15 | 180.0° | 180.0° |
| O15 | C14 | C13 | C12 | 25.0° | 180.0° |
| O15 | C14 | C13 | H5 | 145.6° | 60.0° |
| O15 | C14 | C13 | H6 | 95.7° | 60.0° |
| C13 | C12 | N11 | H3 | 122.2° | 120.0° |
| C13 | C12 | N11 | H4 | 122.2° | 120.0° |
| C13 | C12 | N11 | C17 | 56.7° | 90.0° |
| C13 | C12 | N11 | C4 | 124.1° | 90.0° |
| C13 | C12 | H3 | H4 | 112.5° | 119.9° |
| C12 | C13 | H5 | H6 | 118.0° | 119.9° |
| C12 | N11 | C17 | N19 | 1.8° | 174.2° |
| C12 | N11 | C17 | C4 | 179.2° | 179.9° |
| C12 | N11 | C17 | S18 | 175.0° | 5.2° |
| C12 | N11 | C4 | C5 | 95.3° | 67.9° |
| C12 | N11 | C4 | C3 | 75.1° | 111.8° |
| N11 | C12 | H3 | H4 | 112.5° | 120.0° |
| N11 | C12 | C13 | H5 | 40.5° | 60.0° |
| N11 | C12 | C13 | H6 | 159.2° | 59.9° |
| C22 | C20 | N19 | C21 | 178.8° | 180.0° |
| C22 | C20 | N19 | C17 | 177.7° | 179.6° |
| C22 | C20 | C21 | S18 | 178.2° | 180.0° |
| C22 | C20 | C21 | C23 | 3.2° | 0.3° |
| C20 | C22 | H12 | H13 | 120.0° | 120.0° |
| C20 | C22 | H12 | H14 | 120.0° | 120.0° |
| C20 | C22 | H13 | H14 | 120.0° | 120.0° |
| C20 | N19 | C17 | N11 | 175.7° | 180.0° |
| C20 | N19 | C17 | S18 | 1.4° | 0.6° |
| N19 | C20 | C21 | S18 | 0.4° | 0.0° |
| N19 | C20 | C21 | C23 | 178.2° | 179.7° |
| N19 | C20 | C22 | H12 | 0.0° | 90.0° |
| N19 | C20 | C22 | H13 | 120.0° | 30.0° |
| N19 | C20 | C22 | H14 | 120.0° | 150.0° |
| N19 | C17 | N11 | S18 | 176.7° | 179.4° |
| N19 | C17 | N11 | C4 | 177.5° | 5.9° |
| C17 | N19 | C20 | C21 | 1.1° | 0.4° |
| N19 | C17 | S18 | C21 | 1.0° | 0.5° |
| C17 | N11 | C4 | C5 | 85.4° | 112.2° |
| C17 | N11 | C4 | C3 | 104.2° | 68.1° |
| N11 | C17 | S18 | C21 | 175.7° | 179.9° |
| C17 | N11 | C12 | H3 | 65.5° | 150.0° |
| C17 | N11 | C12 | H4 | 178.9° | 30.0° |
| C4 | N11 | C17 | S18 | 5.8° | 174.8° |
| N11 | C4 | C5 | C3 | 170.2° | 179.7° |
| N11 | C4 | C5 | C6 | 174.1° | 179.7° |
| N11 | C4 | C3 | C2 | 175.8° | 179.7° |
| N11 | C4 | C5 | H1 | 6.0° | 0.3° |
| C4 | N11 | C12 | H3 | 113.7° | 30.0° |
| C4 | N11 | C12 | H4 | 1.9° | 150.0° |
| N11 | C4 | C3 | H16 | 4.2° | 0.3° |
| C20 | C21 | S18 | C17 | 0.3° | 0.3° |
| C20 | C21 | S18 | C23 | 178.7° | 179.7° |
| C20 | C21 | C23 | O25 | 0.8° | 179.7° |
| C20 | C21 | C23 | O24 | 176.3° | 0.3° |
| C21 | C20 | C22 | H12 | 178.7° | 90.0° |
| C21 | C20 | C22 | H13 | 61.3° | 150.0° |
| C21 | C20 | C22 | H14 | 58.7° | 30.0° |
| C17 | S18 | C21 | C23 | 179.0° | 179.9° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 5.0° | 0.0° |
| C4 | C5 | C6 | C1 | 4.3° | 0.0° |
| C4 | C5 | C6 | H2 | 175.7° | 180.0° |
| C5 | C4 | C3 | H16 | 175.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.8° | 0.0° |
| C4 | C3 | C2 | H16 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 6.5° | 0.1° |
| C3 | C4 | C5 | H1 | 176.2° | 180.0° |
| C4 | C3 | C2 | H17 | 173.5° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 5.5° | 0.1° |
| C5 | C6 | C1 | S7 | 176.7° | 180.0° |
| S18 | C21 | C23 | O25 | 179.2° | 0.1° |
| S18 | C21 | C23 | O24 | 2.1° | 179.9° |
| C21 | C23 | O25 | O24 | 177.2° | 180.0° |
| C21 | C23 | O25 | C26 | 178.3° | 180.0° |
| C3 | C2 | C1 | C6 | 6.5° | 0.1° |
| C3 | C2 | C1 | H17 | 180.0° | 179.9° |
| C3 | C2 | C1 | S7 | 175.7° | 179.9° |
| C27 | C26 | O25 | C23 | 140.5° | 180.0° |
| C27 | C26 | O25 | H7 | 119.6° | 120.0° |
| C27 | C26 | O25 | H8 | 119.6° | 120.0° |
| C27 | C26 | H7 | H8 | 121.2° | 120.0° |
| C26 | C27 | H9 | H10 | 120.0° | 119.9° |
| C26 | C27 | H9 | H11 | 120.0° | 120.0° |
| C26 | C27 | H10 | H11 | 120.0° | 120.0° |
| C23 | O25 | C26 | H7 | 20.9° | 60.0° |
| C23 | O25 | C26 | H8 | 99.9° | 60.0° |
| C26 | O25 | C23 | O24 | 4.5° | 0.0° |
| O25 | C26 | H7 | H8 | 121.2° | 120.0° |
| O25 | C26 | C27 | H9 | 180.0° | 180.0° |
| O25 | C26 | C27 | H10 | 60.0° | 60.0° |
| O25 | C26 | C27 | H11 | 60.0° | 60.0° |
| C6 | C1 | C2 | S7 | 177.8° | 180.0° |
| C6 | C1 | S7 | N10 | 43.6° | 90.0° |
| C6 | C1 | S7 | O9 | 159.8° | 23.5° |
| C6 | C1 | S7 | O8 | 74.4° | 156.5° |
| C1 | C6 | C5 | H1 | 175.7° | 180.0° |
| C6 | C1 | C2 | H17 | 173.5° | 180.0° |
| C2 | C1 | S7 | N10 | 138.7° | 90.0° |
| C2 | C1 | S7 | O9 | 22.5° | 156.5° |
| C2 | C1 | S7 | O8 | 103.3° | 23.5° |
| C2 | C1 | C6 | H2 | 174.5° | 179.9° |
| C1 | C2 | C3 | H16 | 173.5° | 180.0° |
| C1 | S7 | N10 | O9 | 113.9° | 113.6° |
| C1 | S7 | N10 | O8 | 119.4° | 113.5° |
| C1 | S7 | O9 | O8 | 122.6° | 123.0° |
| S7 | C1 | C6 | H2 | 3.3° | 0.0° |
| S7 | C1 | C2 | H17 | 4.3° | 0.0° |
| C1 | S7 | N10 | H18 | 180.0° | 150.0° |
| C1 | S7 | N10 | H19 | 60.0° | 30.0° |
| N10 | S7 | O9 | O8 | 122.3° | 122.9° |
| S7 | N10 | H18 | H19 | 120.0° | 180.0° |
| O9 | S7 | N10 | H18 | 66.1° | 96.4° |
| O9 | S7 | N10 | H19 | 54.0° | 83.5° |
| O8 | S7 | N10 | H18 | 60.6° | 36.5° |
| O8 | S7 | N10 | H19 | 179.4° | 143.6° |
| H1 | C5 | C6 | H2 | 4.2° | 0.1° |
| H3 | C12 | C13 | H5 | 81.7° | 60.1° |
| H3 | C12 | C13 | H6 | 37.0° | 180.0° |
| H4 | C12 | C13 | H5 | 162.7° | 180.0° |
| H4 | C12 | C13 | H6 | 78.6° | 60.1° |
| H7 | C26 | C27 | H9 | 60.4° | 60.0° |
| H7 | C26 | C27 | H10 | 59.6° | 180.0° |
| H7 | C26 | C27 | H11 | 179.6° | 60.0° |
| H8 | C26 | C27 | H9 | 60.4° | 59.9° |
| H8 | C26 | C27 | H10 | 179.6° | 60.0° |
| H8 | C26 | C27 | H11 | 59.6° | 180.0° |
| H9 | C27 | H10 | H11 | 120.0° | 120.1° |
| H12 | C22 | H13 | H14 | 119.9° | 120.0° |
| H16 | C3 | C2 | H17 | 6.5° | 0.1° |
