D85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.21Å | 1.21Å | |
| O16 | C14 | sing | 1.34Å | 1.36Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C25 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| CL29 | C26 | sing | 1.74Å | 1.75Å | |
| C13 | C12 | sing | 1.53Å | 1.58Å | |
| C24 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.44Å | |
| C26 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| N19 | C20 | sing | 1.33Å | 1.35Å | Aromatic |
| N19 | C17 | doub | 1.30Å | 1.33Å | Aromatic |
| C22 | C20 | sing | 1.48Å | 1.50Å | |
| C22 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| N11 | C17 | sing | 1.39Å | 1.36Å | |
| N11 | C4 | sing | 1.40Å | 1.46Å | |
| C20 | C21 | doub | 1.35Å | 1.38Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.66Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | S18 | sing | 1.76Å | 1.66Å | Aromatic |
| C21 | CL23 | sing | 1.74Å | 1.69Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | S7 | sing | 1.76Å | 1.79Å | |
| N10 | S7 | sing | 1.66Å | 1.66Å | |
| O9 | S7 | doub | 1.42Å | 1.46Å | |
| S7 | O8 | doub | 1.42Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | O16 | 117.2° | 120.0° |
| O15 | C14 | C13 | 121.3° | 120.0° |
| O16 | C14 | C13 | 121.4° | 120.0° |
| C14 | O16 | H13 | 109.5° | 117.0° |
| C14 | C13 | C12 | 122.6° | 109.5° |
| C14 | C13 | H1 | 106.1° | 109.5° |
| C14 | C13 | H2 | 106.1° | 109.4° |
| C24 | C25 | C26 | 116.6° | 120.1° |
| C25 | C24 | C22 | 120.5° | 119.9° |
| C24 | C25 | H9 | 121.7° | 119.9° |
| C25 | C24 | H10 | 119.7° | 120.1° |
| C25 | C26 | CL29 | 117.3° | 119.9° |
| C25 | C26 | C28 | 123.2° | 120.3° |
| C26 | C25 | H9 | 121.7° | 120.0° |
| CL29 | C26 | C28 | 119.5° | 119.8° |
| C13 | C12 | N11 | 105.7° | 109.5° |
| C12 | C13 | H1 | 106.1° | 109.4° |
| C12 | C13 | H2 | 106.1° | 109.5° |
| C13 | C12 | H3 | 110.4° | 109.5° |
| C13 | C12 | H4 | 110.4° | 109.5° |
| C24 | C22 | C20 | 119.1° | 120.1° |
| C24 | C22 | C27 | 121.1° | 119.8° |
| C22 | C24 | H10 | 119.8° | 120.1° |
| C12 | N11 | C17 | 123.0° | 120.0° |
| C12 | N11 | C4 | 118.6° | 120.0° |
| N11 | C12 | H3 | 110.4° | 109.5° |
| N11 | C12 | H4 | 110.4° | 109.5° |
| C26 | C28 | C27 | 119.8° | 120.1° |
| C26 | C28 | H11 | 120.1° | 119.9° |
| C20 | N19 | C17 | 108.8° | 116.9° |
| N19 | C20 | C22 | 120.0° | 122.4° |
| N19 | C20 | C21 | 114.6° | 115.3° |
| N19 | C17 | N11 | 121.3° | 125.2° |
| N19 | C17 | S18 | 115.8° | 109.5° |
| C20 | C22 | C27 | 119.6° | 120.1° |
| C22 | C20 | C21 | 125.1° | 122.3° |
| C22 | C27 | C28 | 118.5° | 119.9° |
| C22 | C27 | H12 | 120.8° | 120.1° |
| C27 | C28 | H11 | 120.1° | 120.0° |
| C28 | C27 | H12 | 120.7° | 120.1° |
| C17 | N11 | C4 | 117.9° | 120.0° |
| N11 | C17 | S18 | 122.8° | 125.2° |
| N11 | C4 | C5 | 120.9° | 120.1° |
| N11 | C4 | C3 | 120.8° | 120.1° |
| C20 | C21 | S18 | 110.0° | 108.3° |
| C20 | C21 | CL23 | 128.6° | 125.9° |
| C17 | S18 | C21 | 90.5° | 90.1° |
| C5 | C4 | C3 | 118.2° | 119.8° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C4 | C3 | C2 | 125.2° | 119.9° |
| C4 | C3 | H7 | 117.4° | 120.0° |
| C5 | C6 | C1 | 120.6° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C3 | C2 | C1 | 116.4° | 120.1° |
| C2 | C3 | H7 | 117.4° | 120.1° |
| C3 | C2 | H8 | 121.8° | 119.9° |
| S18 | C21 | CL23 | 121.4° | 125.9° |
| C6 | C1 | C2 | 120.1° | 120.1° |
| C6 | C1 | S7 | 120.8° | 119.9° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C2 | C1 | S7 | 119.0° | 120.0° |
| C1 | C2 | H8 | 121.8° | 120.0° |
| C1 | S7 | N10 | 107.7° | 107.2° |
| C1 | S7 | O9 | 103.7° | 106.4° |
| C1 | S7 | O8 | 103.9° | 106.4° |
| N10 | S7 | O9 | 109.9° | 106.4° |
| N10 | S7 | O8 | 112.6° | 106.3° |
| S7 | N10 | H14 | 109.5° | 120.0° |
| S7 | N10 | H15 | 109.4° | 120.0° |
| O9 | S7 | O8 | 117.9° | 123.2° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H14 | N10 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | O16 | C13 | 177.0° | 179.9° |
| O15 | C14 | C13 | C12 | 18.1° | 0.1° |
| O15 | C14 | C13 | H1 | 103.7° | 119.9° |
| O15 | C14 | C13 | H2 | 139.9° | 120.0° |
| O15 | C14 | O16 | H13 | 0.0° | 0.1° |
| O16 | C14 | C13 | C12 | 165.0° | 180.0° |
| O16 | C14 | C13 | H1 | 73.2° | 60.0° |
| O16 | C14 | C13 | H2 | 43.2° | 60.1° |
| C14 | C13 | C12 | H1 | 121.8° | 120.0° |
| C14 | C13 | C12 | H2 | 121.8° | 120.0° |
| C14 | C13 | C12 | N11 | 175.2° | 180.0° |
| C14 | C13 | H1 | H2 | 114.1° | 120.0° |
| C14 | C13 | C12 | H3 | 55.8° | 60.0° |
| C14 | C13 | C12 | H4 | 65.4° | 60.0° |
| C13 | C14 | O16 | H13 | 177.0° | 180.0° |
| C24 | C25 | C26 | H9 | 180.0° | 179.9° |
| C24 | C25 | C26 | CL29 | 179.6° | 179.9° |
| C25 | C24 | C22 | H10 | 180.0° | 179.9° |
| C24 | C25 | C26 | C28 | 2.6° | 0.2° |
| C25 | C24 | C22 | C20 | 179.5° | 180.0° |
| C25 | C24 | C22 | C27 | 4.9° | 0.3° |
| C25 | C26 | CL29 | C28 | 177.9° | 179.7° |
| C26 | C25 | C24 | C22 | 3.2° | 0.1° |
| C25 | C26 | C28 | C27 | 3.7° | 0.3° |
| C26 | C25 | C24 | H10 | 176.8° | 180.0° |
| C25 | C26 | C28 | H11 | 176.4° | 179.8° |
| CL29 | C26 | C28 | C27 | 178.6° | 180.0° |
| CL29 | C26 | C25 | H9 | 0.4° | 0.0° |
| CL29 | C26 | C28 | H11 | 1.4° | 0.1° |
| C13 | C12 | N11 | H3 | 119.4° | 120.0° |
| C13 | C12 | N11 | H4 | 119.4° | 120.0° |
| C13 | C12 | N11 | C17 | 70.4° | 90.0° |
| C13 | C12 | N11 | C4 | 101.0° | 90.0° |
| C12 | C13 | H1 | H2 | 114.1° | 120.0° |
| C13 | C12 | H3 | H4 | 121.8° | 120.0° |
| C24 | C22 | C20 | N19 | 30.9° | 145.0° |
| C24 | C22 | C20 | C27 | 175.7° | 179.8° |
| C24 | C22 | C27 | C28 | 5.8° | 0.2° |
| C24 | C22 | C20 | C21 | 142.6° | 35.0° |
| C22 | C24 | C25 | H9 | 176.8° | 180.0° |
| C24 | C22 | C27 | H12 | 174.2° | 179.8° |
| C12 | N11 | C17 | N19 | 13.6° | 174.7° |
| C12 | N11 | C17 | C4 | 171.4° | 180.0° |
| C12 | N11 | C17 | S18 | 170.6° | 5.0° |
| C12 | N11 | C4 | C5 | 85.8° | 67.3° |
| C12 | N11 | C4 | C3 | 92.8° | 112.8° |
| N11 | C12 | C13 | H1 | 63.0° | 60.0° |
| N11 | C12 | C13 | H2 | 53.4° | 60.0° |
| N11 | C12 | H3 | H4 | 121.7° | 120.0° |
| C26 | C28 | C27 | C22 | 5.1° | 0.0° |
| C26 | C28 | C27 | H11 | 180.0° | 179.9° |
| C28 | C26 | C25 | H9 | 177.4° | 179.7° |
| C26 | C28 | C27 | H12 | 174.9° | 180.0° |
| N19 | C20 | C22 | C21 | 173.5° | 179.9° |
| N19 | C20 | C22 | C27 | 144.8° | 34.8° |
| C20 | N19 | C17 | N11 | 175.6° | 179.7° |
| C20 | N19 | C17 | S18 | 0.5° | 0.0° |
| N19 | C20 | C21 | S18 | 5.5° | 0.0° |
| N19 | C20 | C21 | CL23 | 175.1° | 180.0° |
| C17 | N19 | C20 | C22 | 178.0° | 180.0° |
| N19 | C17 | N11 | S18 | 175.8° | 179.7° |
| N19 | C17 | N11 | C4 | 175.0° | 5.3° |
| C17 | N19 | C20 | C21 | 3.8° | 0.0° |
| N19 | C17 | S18 | C21 | 2.2° | 0.0° |
| C20 | C22 | C27 | C28 | 178.6° | 180.0° |
| C22 | C20 | C21 | S18 | 179.3° | 179.9° |
| C22 | C20 | C21 | CL23 | 1.3° | 0.0° |
| C20 | C22 | C24 | H10 | 0.6° | 0.0° |
| C20 | C22 | C27 | H12 | 1.4° | 0.0° |
| C22 | C27 | C28 | H12 | 180.0° | 180.0° |
| C27 | C22 | C20 | C21 | 41.7° | 145.3° |
| C27 | C22 | C24 | H10 | 175.0° | 179.8° |
| C22 | C27 | C28 | H11 | 174.9° | 180.0° |
| C17 | N11 | C4 | C5 | 86.0° | 112.7° |
| C17 | N11 | C4 | C3 | 95.4° | 67.2° |
| N11 | C17 | S18 | C21 | 178.3° | 179.7° |
| C17 | N11 | C12 | H3 | 49.0° | 30.0° |
| C17 | N11 | C12 | H4 | 170.2° | 150.0° |
| C4 | N11 | C17 | S18 | 0.8° | 175.0° |
| N11 | C4 | C5 | C3 | 178.6° | 180.0° |
| N11 | C4 | C5 | C6 | 179.3° | 180.0° |
| N11 | C4 | C3 | C2 | 176.5° | 180.0° |
| C4 | N11 | C12 | H3 | 139.6° | 150.0° |
| C4 | N11 | C12 | H4 | 18.4° | 30.0° |
| N11 | C4 | C5 | H5 | 0.7° | 0.3° |
| N11 | C4 | C3 | H7 | 3.5° | 0.1° |
| C20 | C21 | S18 | C17 | 4.2° | 0.0° |
| C20 | C21 | S18 | CL23 | 179.5° | 180.0° |
| C17 | S18 | C21 | CL23 | 176.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 2.1° | 0.1° |
| C4 | C5 | C6 | C1 | 5.1° | 0.3° |
| C4 | C5 | C6 | H6 | 174.8° | 179.8° |
| C5 | C4 | C3 | H7 | 177.9° | 180.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.0° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 3.0° | 0.3° |
| C3 | C4 | C5 | H5 | 177.9° | 179.8° |
| C4 | C3 | C2 | H8 | 177.0° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 4.1° | 0.6° |
| C5 | C6 | C1 | S7 | 176.2° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.6° |
| C3 | C2 | C1 | H8 | 180.0° | 179.7° |
| C3 | C2 | C1 | S7 | 179.9° | 179.9° |
| C6 | C1 | C2 | S7 | 179.7° | 179.4° |
| C6 | C1 | S7 | N10 | 41.9° | 90.0° |
| C6 | C1 | S7 | O9 | 158.4° | 23.6° |
| C6 | C1 | S7 | O8 | 77.8° | 156.5° |
| C1 | C6 | C5 | H5 | 174.9° | 179.9° |
| C6 | C1 | C2 | H8 | 179.8° | 179.6° |
| C2 | C1 | S7 | N10 | 138.4° | 89.4° |
| C2 | C1 | S7 | O9 | 21.9° | 157.0° |
| C2 | C1 | S7 | O8 | 101.9° | 24.0° |
| C2 | C1 | C6 | H6 | 175.8° | 179.5° |
| C1 | C2 | C3 | H7 | 177.0° | 179.7° |
| C1 | S7 | N10 | O9 | 112.3° | 113.6° |
| C1 | S7 | N10 | O8 | 114.0° | 113.5° |
| C1 | S7 | O9 | O8 | 114.1° | 123.0° |
| S7 | C1 | C6 | H6 | 3.9° | 0.1° |
| S7 | C1 | C2 | H8 | 0.1° | 0.2° |
| C1 | S7 | N10 | H14 | 180.0° | 150.0° |
| C1 | S7 | N10 | H15 | 60.0° | 30.1° |
| N10 | S7 | O9 | O8 | 130.9° | 122.9° |
| S7 | N10 | H14 | H15 | 120.0° | 179.9° |
| O9 | S7 | N10 | H14 | 67.6° | 96.4° |
| O9 | S7 | N10 | H15 | 52.3° | 83.5° |
| O8 | S7 | N10 | H14 | 66.0° | 36.5° |
| O8 | S7 | N10 | H15 | 174.0° | 143.6° |
| H1 | C13 | C12 | H3 | 177.6° | 180.0° |
| H1 | C13 | C12 | H4 | 56.4° | 60.0° |
| H2 | C13 | C12 | H3 | 66.0° | 60.0° |
| H2 | C13 | C12 | H4 | 172.8° | 180.0° |
| H5 | C5 | C6 | H6 | 5.2° | 0.0° |
| H7 | C3 | C2 | H8 | 3.0° | 0.0° |
| H9 | C25 | C24 | H10 | 3.2° | 0.1° |
| H11 | C28 | C27 | H12 | 5.1° | 0.0° |
