PRD_000887
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S26 | sing | 1.76Å | 1.61Å | |
| C1 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| CL2 | C23 | sing | 1.74Å | 1.78Å | |
| N3 | C6 | sing | 1.46Å | 1.44Å | |
| N3 | S26 | sing | 1.66Å | 1.61Å | |
| CL4 | C41 | sing | 1.74Å | 1.79Å | |
| O5 | S26 | doub | 1.42Å | 1.42Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C28 | sing | 1.51Å | 1.51Å | |
| C8 | O9 | doub | 1.21Å | 1.22Å | |
| C8 | N10 | sing | 1.35Å | 1.33Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| N10 | C14 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| C15 | O16 | doub | 1.21Å | 1.23Å | |
| C15 | N17 | sing | 1.35Å | 1.33Å | |
| N17 | C18 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.51Å | 1.52Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | N27 | sing | 1.47Å | 1.46Å | |
| S26 | O42 | doub | 1.42Å | 1.44Å | |
| C28 | O29 | doub | 1.21Å | 1.22Å | |
| C28 | N30 | sing | 1.35Å | 1.33Å | |
| N30 | C31 | sing | 1.47Å | 1.46Å | |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.40Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.39Å | Aromatic |
| C35 | C38 | sing | 1.43Å | 1.29Å | |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | N39 | trip | 1.14Å | 1.16Å | |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C43 | doub | 1.39Å | 1.38Å | Aromatic |
| C43 | O44 | sing | 1.36Å | 1.38Å | |
| C43 | C46 | sing | 1.39Å | 1.39Å | Aromatic |
| O44 | C45 | sing | 1.43Å | 1.43Å | |
| C46 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 1.01Å | 1.00Å | |
| N27 | HN2A | sing | 1.01Å | 1.00Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C45 | H45A | sing | 1.09Å | 1.10Å | |
| C45 | H45B | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S26 | C1 | C40 | 121.2° | 119.9° |
| S26 | C1 | C47 | 119.9° | 119.9° |
| C1 | S26 | N3 | 109.7° | 107.2° |
| C1 | S26 | O5 | 108.8° | 106.4° |
| C1 | S26 | O42 | 109.3° | 106.4° |
| C40 | C1 | C47 | 118.9° | 120.1° |
| C1 | C40 | C41 | 119.7° | 120.1° |
| C1 | C40 | H40 | 120.1° | 120.0° |
| C1 | C47 | C46 | 121.2° | 120.1° |
| C1 | C47 | H47 | 119.4° | 119.9° |
| CL2 | C23 | C22 | 119.1° | 120.0° |
| CL2 | C23 | C24 | 118.5° | 120.0° |
| C6 | N3 | S26 | 116.7° | 120.0° |
| N3 | C6 | C7 | 113.6° | 109.5° |
| N3 | C6 | C8 | 111.2° | 109.5° |
| C6 | N3 | HN3 | 107.1° | 120.0° |
| N3 | C6 | H6 | 105.2° | 109.5° |
| N3 | S26 | O5 | 106.6° | 106.4° |
| N3 | S26 | O42 | 108.2° | 106.4° |
| S26 | N3 | HN3 | 107.1° | 120.0° |
| CL4 | C41 | C40 | 121.2° | 120.1° |
| CL4 | C41 | C43 | 117.5° | 120.1° |
| O5 | S26 | O42 | 114.2° | 123.1° |
| C7 | C6 | C8 | 109.3° | 109.5° |
| C6 | C7 | C28 | 116.6° | 109.5° |
| C7 | C6 | H6 | 107.3° | 109.4° |
| C6 | C7 | H7 | 107.2° | 109.5° |
| C6 | C7 | H7A | 107.2° | 109.4° |
| C6 | C8 | O9 | 120.5° | 119.9° |
| C6 | C8 | N10 | 115.7° | 120.0° |
| C8 | C6 | H6 | 109.9° | 109.4° |
| C7 | C28 | O29 | 122.0° | 120.0° |
| C7 | C28 | N30 | 116.2° | 120.0° |
| C28 | C7 | H7 | 107.2° | 109.5° |
| C28 | C7 | H7A | 107.1° | 109.5° |
| O9 | C8 | N10 | 123.7° | 120.0° |
| C8 | N10 | C11 | 118.9° | 125.6° |
| C8 | N10 | C14 | 127.5° | 125.6° |
| C11 | N10 | C14 | 113.6° | 108.7° |
| N10 | C11 | C12 | 103.4° | 107.2° |
| N10 | C11 | C15 | 109.8° | 109.9° |
| N10 | C11 | H11 | 113.4° | 109.9° |
| N10 | C14 | C13 | 104.3° | 104.7° |
| N10 | C14 | H14 | 111.2° | 110.4° |
| N10 | C14 | H14A | 111.2° | 110.4° |
| C12 | C11 | C15 | 110.1° | 109.9° |
| C11 | C12 | C13 | 105.9° | 103.0° |
| C12 | C11 | H11 | 113.1° | 109.9° |
| C11 | C12 | H12 | 110.7° | 110.7° |
| C11 | C12 | H12A | 110.7° | 110.7° |
| C11 | C15 | O16 | 122.6° | 120.0° |
| C11 | C15 | N17 | 117.6° | 120.0° |
| C15 | C11 | H11 | 107.0° | 110.0° |
| C12 | C13 | C14 | 105.1° | 101.5° |
| C13 | C12 | H12 | 110.6° | 110.7° |
| C13 | C12 | H12A | 110.7° | 110.7° |
| C12 | C13 | H13 | 110.9° | 111.0° |
| C12 | C13 | H13A | 111.0° | 111.0° |
| C14 | C13 | H13 | 111.0° | 111.1° |
| C14 | C13 | H13A | 110.9° | 110.9° |
| C13 | C14 | H14 | 111.2° | 110.5° |
| C13 | C14 | H14A | 111.2° | 110.4° |
| O16 | C15 | N17 | 119.8° | 120.0° |
| C15 | N17 | C18 | 122.5° | 120.0° |
| C15 | N17 | HN17 | 118.7° | 120.0° |
| N17 | C18 | C19 | 111.8° | 109.5° |
| C18 | N17 | HN17 | 118.8° | 120.0° |
| N17 | C18 | H18 | 108.7° | 109.5° |
| N17 | C18 | H18A | 108.7° | 109.5° |
| C18 | C19 | C20 | 120.8° | 120.0° |
| C18 | C19 | C24 | 120.1° | 120.0° |
| C19 | C18 | H18 | 108.7° | 109.4° |
| C19 | C18 | H18A | 108.7° | 109.4° |
| C20 | C19 | C24 | 119.1° | 120.0° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C19 | C20 | C25 | 120.5° | 120.0° |
| C19 | C24 | C23 | 119.3° | 120.0° |
| C19 | C24 | H24 | 120.4° | 120.0° |
| C21 | C20 | C25 | 118.3° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C20 | C21 | H21 | 119.7° | 119.9° |
| C20 | C25 | N27 | 109.9° | 109.5° |
| C20 | C25 | H25 | 109.3° | 109.5° |
| C20 | C25 | H25A | 109.3° | 109.6° |
| C21 | C22 | C23 | 117.5° | 120.0° |
| C22 | C21 | H21 | 119.7° | 120.1° |
| C21 | C22 | H22 | 121.3° | 119.9° |
| C22 | C23 | C24 | 122.4° | 120.0° |
| C23 | C22 | H22 | 121.3° | 120.0° |
| C23 | C24 | H24 | 120.4° | 120.0° |
| N27 | C25 | H25 | 109.3° | 109.4° |
| N27 | C25 | H25A | 109.3° | 109.4° |
| C25 | N27 | HN27 | 109.5° | 111.0° |
| C25 | N27 | HN2A | 109.5° | 111.0° |
| O29 | C28 | N30 | 121.7° | 120.0° |
| C28 | N30 | C31 | 124.9° | 120.0° |
| C28 | N30 | HN30 | 117.6° | 120.0° |
| N30 | C31 | C32 | 111.4° | 109.5° |
| C31 | N30 | HN30 | 117.5° | 120.0° |
| N30 | C31 | H31 | 108.8° | 109.5° |
| N30 | C31 | H31A | 108.8° | 109.4° |
| C31 | C32 | C33 | 118.9° | 119.8° |
| C31 | C32 | C37 | 121.0° | 119.9° |
| C32 | C31 | H31 | 108.8° | 109.6° |
| C32 | C31 | H31A | 108.8° | 109.5° |
| C33 | C32 | C37 | 120.1° | 120.3° |
| C32 | C33 | C34 | 120.2° | 120.2° |
| C32 | C33 | H33 | 119.9° | 119.9° |
| C32 | C37 | C36 | 119.7° | 120.2° |
| C32 | C37 | H37 | 120.2° | 119.9° |
| C33 | C34 | C35 | 119.7° | 119.9° |
| C34 | C33 | H33 | 119.9° | 119.9° |
| C33 | C34 | H34 | 120.2° | 120.1° |
| C34 | C35 | C36 | 120.1° | 119.7° |
| C34 | C35 | C38 | 119.7° | 120.2° |
| C35 | C34 | H34 | 120.2° | 120.0° |
| C36 | C35 | C38 | 120.3° | 120.1° |
| C35 | C36 | C37 | 120.3° | 119.8° |
| C35 | C36 | H36 | 119.8° | 120.1° |
| C35 | C38 | N39 | 179.8° | 179.9° |
| C37 | C36 | H36 | 119.8° | 120.0° |
| C36 | C37 | H37 | 120.2° | 119.9° |
| C40 | C41 | C43 | 121.3° | 119.9° |
| C41 | C40 | H40 | 120.2° | 119.9° |
| C41 | C43 | O44 | 117.7° | 120.0° |
| C41 | C43 | C46 | 119.7° | 119.9° |
| O44 | C43 | C46 | 122.5° | 120.1° |
| C43 | O44 | C45 | 121.1° | 117.0° |
| C43 | C46 | C47 | 119.2° | 120.0° |
| C43 | C46 | H46 | 120.4° | 120.0° |
| O44 | C45 | H45 | 109.5° | 109.5° |
| O44 | C45 | H45A | 109.5° | 109.5° |
| O44 | C45 | H45B | 109.5° | 109.5° |
| C47 | C46 | H46 | 120.4° | 120.0° |
| C46 | C47 | H47 | 119.4° | 120.0° |
| H7 | C7 | H7A | 111.7° | 109.5° |
| H12 | C12 | H12A | 108.3° | 110.8° |
| H13 | C13 | H13A | 108.0° | 110.9° |
| H14 | C14 | H14A | 107.7° | 110.3° |
| H18 | C18 | H18A | 110.3° | 109.5° |
| H25 | C25 | H25A | 109.6° | 109.4° |
| HN27 | N27 | HN2A | 109.5° | 110.9° |
| H31 | C31 | H31A | 110.1° | 109.4° |
| H45 | C45 | H45A | 109.5° | 109.4° |
| H45 | C45 | H45B | 109.5° | 109.5° |
| H45A | C45 | H45B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S26 | C1 | C40 | C47 | 179.5° | 179.7° |
| C1 | S26 | N3 | C6 | 50.4° | 63.1° |
| C1 | S26 | N3 | O5 | 117.6° | 113.5° |
| C1 | S26 | N3 | O42 | 119.1° | 113.6° |
| C1 | S26 | O5 | O42 | 122.4° | 123.0° |
| S26 | C1 | C40 | C41 | 180.0° | 180.0° |
| S26 | C1 | C47 | C46 | 179.8° | 179.7° |
| C1 | S26 | N3 | HN3 | 69.6° | 116.9° |
| S26 | C1 | C40 | H40 | 0.0° | 0.0° |
| S26 | C1 | C47 | H47 | 0.2° | 0.0° |
| C40 | C1 | S26 | N3 | 84.7° | 90.0° |
| C1 | C40 | C41 | CL4 | 179.9° | 180.0° |
| C40 | C1 | S26 | O5 | 31.5° | 156.5° |
| C40 | C1 | S26 | O42 | 156.8° | 23.5° |
| C1 | C40 | C41 | H40 | 180.0° | 180.0° |
| C1 | C40 | C41 | C43 | 0.7° | 0.0° |
| C40 | C1 | C47 | C46 | 0.3° | 0.6° |
| C40 | C1 | C47 | H47 | 179.7° | 179.7° |
| C47 | C1 | S26 | N3 | 94.8° | 90.3° |
| C47 | C1 | S26 | O5 | 149.0° | 23.2° |
| C47 | C1 | S26 | O42 | 23.7° | 156.1° |
| C47 | C1 | C40 | C41 | 0.5° | 0.3° |
| C1 | C47 | C46 | C43 | 0.2° | 0.6° |
| C1 | C47 | C46 | H47 | 180.0° | 179.7° |
| C47 | C1 | C40 | H40 | 179.5° | 179.7° |
| C1 | C47 | C46 | H46 | 179.8° | 179.7° |
| CL2 | C23 | C24 | C19 | 179.7° | 179.7° |
| CL2 | C23 | C22 | C21 | 179.5° | 180.0° |
| CL2 | C23 | C22 | C24 | 178.8° | 179.8° |
| CL2 | C23 | C22 | H22 | 0.5° | 0.0° |
| CL2 | C23 | C24 | H24 | 0.3° | 0.0° |
| C6 | N3 | S26 | HN3 | 120.0° | 180.0° |
| C6 | N3 | S26 | O5 | 168.0° | 50.4° |
| N3 | C6 | C7 | C8 | 124.9° | 120.0° |
| N3 | C6 | C7 | H6 | 115.9° | 120.0° |
| N3 | C6 | C8 | H6 | 116.2° | 120.0° |
| N3 | C6 | C7 | C28 | 23.9° | 65.7° |
| N3 | C6 | C8 | O9 | 22.7° | 20.0° |
| N3 | C6 | C8 | N10 | 156.3° | 160.0° |
| C6 | N3 | S26 | O42 | 68.7° | 176.7° |
| N3 | C6 | C7 | H7 | 143.9° | 54.4° |
| N3 | C6 | C7 | H7A | 96.1° | 174.3° |
| N3 | S26 | O5 | O42 | 119.4° | 122.9° |
| S26 | N3 | C6 | C7 | 105.4° | 145.0° |
| S26 | N3 | C6 | C8 | 130.7° | 95.0° |
| S26 | N3 | C6 | H6 | 11.7° | 25.0° |
| CL4 | C41 | C40 | C43 | 179.2° | 180.0° |
| CL4 | C41 | C43 | O44 | 0.5° | 0.0° |
| CL4 | C41 | C43 | C46 | 179.8° | 180.0° |
| CL4 | C41 | C40 | H40 | 0.1° | 0.0° |
| O5 | S26 | N3 | HN3 | 48.0° | 129.6° |
| C7 | C6 | C8 | H6 | 117.5° | 119.9° |
| C6 | C7 | C28 | H7 | 120.0° | 120.0° |
| C6 | C7 | C28 | H7A | 120.0° | 120.0° |
| C7 | C6 | C8 | O9 | 103.6° | 100.0° |
| C7 | C6 | C8 | N10 | 77.4° | 80.0° |
| C6 | C7 | C28 | O29 | 57.9° | 5.7° |
| C6 | C7 | C28 | N30 | 122.3° | 174.3° |
| C7 | C6 | N3 | HN3 | 134.7° | 35.0° |
| C6 | C7 | H7 | H7A | 117.1° | 120.0° |
| C8 | C6 | C7 | C28 | 101.0° | 174.3° |
| C6 | C8 | O9 | N10 | 179.0° | 180.0° |
| C6 | C8 | N10 | C11 | 178.4° | 180.0° |
| C6 | C8 | N10 | C14 | 0.6° | 0.3° |
| C8 | C6 | N3 | HN3 | 10.8° | 85.0° |
| C8 | C6 | C7 | H7 | 19.0° | 65.7° |
| C8 | C6 | C7 | H7A | 139.0° | 54.3° |
| C7 | C28 | O29 | N30 | 179.8° | 180.0° |
| C7 | C28 | N30 | C31 | 178.8° | 180.0° |
| C28 | C7 | C6 | H6 | 139.8° | 54.4° |
| C28 | C7 | H7 | H7A | 117.0° | 120.0° |
| C7 | C28 | N30 | HN30 | 1.2° | 0.0° |
| O9 | C8 | N10 | C11 | 2.6° | 0.1° |
| O9 | C8 | N10 | C14 | 179.6° | 179.7° |
| O9 | C8 | C6 | H6 | 138.9° | 140.1° |
| C8 | N10 | C11 | C14 | 178.1° | 179.7° |
| C8 | N10 | C11 | C12 | 168.1° | 179.0° |
| C8 | N10 | C11 | C15 | 50.7° | 59.7° |
| C8 | N10 | C14 | C13 | 174.6° | 155.9° |
| N10 | C8 | C6 | H6 | 40.1° | 40.0° |
| C8 | N10 | C11 | H11 | 69.0° | 61.6° |
| C8 | N10 | C14 | H14 | 54.6° | 85.2° |
| C8 | N10 | C14 | H14A | 65.4° | 37.1° |
| N10 | C11 | C12 | C15 | 117.2° | 119.4° |
| N10 | C11 | C12 | H11 | 123.1° | 119.4° |
| N10 | C11 | C15 | H11 | 123.5° | 121.1° |
| N10 | C11 | C12 | C13 | 23.4° | 22.2° |
| C11 | N10 | C14 | C13 | 7.5° | 24.4° |
| N10 | C11 | C15 | O16 | 40.7° | 0.1° |
| N10 | C11 | C15 | N17 | 138.9° | 180.0° |
| N10 | C11 | C12 | H12 | 96.6° | 140.5° |
| N10 | C11 | C12 | H12A | 143.4° | 96.2° |
| C11 | N10 | C14 | H14 | 127.5° | 94.5° |
| C11 | N10 | C14 | H14A | 112.5° | 143.2° |
| C14 | N10 | C11 | C12 | 9.9° | 1.3° |
| C14 | N10 | C11 | C15 | 127.4° | 120.7° |
| N10 | C14 | C13 | C12 | 21.9° | 37.3° |
| N10 | C14 | C13 | H14 | 120.0° | 118.9° |
| N10 | C14 | C13 | H14A | 120.0° | 118.8° |
| C14 | N10 | C11 | H11 | 112.9° | 118.1° |
| N10 | C14 | C13 | H13 | 141.9° | 80.8° |
| N10 | C14 | C13 | H13A | 98.1° | 155.3° |
| N10 | C14 | H14 | H14A | 122.1° | 122.3° |
| C12 | C11 | C15 | H11 | 123.4° | 121.1° |
| C11 | C12 | C13 | H12 | 120.0° | 118.3° |
| C11 | C12 | C13 | H12A | 120.0° | 118.4° |
| C11 | C12 | C13 | C14 | 28.4° | 35.6° |
| C12 | C11 | C15 | O16 | 72.4° | 117.8° |
| C12 | C11 | C15 | N17 | 108.0° | 62.2° |
| C11 | C12 | H12 | H12A | 121.5° | 123.3° |
| C11 | C12 | C13 | H13 | 148.4° | 82.6° |
| C11 | C12 | C13 | H13A | 91.5° | 153.6° |
| C15 | C11 | C12 | C13 | 140.6° | 97.2° |
| C11 | C15 | O16 | N17 | 179.5° | 179.9° |
| C11 | C15 | N17 | C18 | 179.5° | 180.0° |
| C15 | C11 | C12 | H12 | 20.7° | 21.1° |
| C15 | C11 | C12 | H12A | 99.4° | 144.4° |
| C11 | C15 | N17 | HN17 | 0.5° | 0.0° |
| C12 | C13 | C14 | H13 | 120.0° | 118.1° |
| C12 | C13 | C14 | H13A | 120.0° | 118.0° |
| C13 | C12 | C11 | H11 | 99.6° | 141.6° |
| C13 | C12 | H12 | H12A | 121.4° | 123.2° |
| C12 | C13 | H13 | H13A | 121.8° | 124.0° |
| C12 | C13 | C14 | H14 | 141.9° | 81.6° |
| C12 | C13 | C14 | H14A | 98.1° | 156.1° |
| C14 | C13 | C12 | H12 | 91.6° | 154.0° |
| C14 | C13 | C12 | H12A | 148.4° | 82.7° |
| C14 | C13 | H13 | H13A | 121.8° | 123.9° |
| C13 | C14 | H14 | H14A | 122.1° | 122.3° |
| O16 | C15 | N17 | C18 | 0.9° | 0.0° |
| O16 | C15 | C11 | H11 | 164.2° | 121.1° |
| O16 | C15 | N17 | HN17 | 179.1° | 180.0° |
| C15 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C15 | N17 | C18 | C19 | 113.3° | 180.0° |
| N17 | C15 | C11 | H11 | 15.4° | 58.9° |
| C15 | N17 | C18 | H18 | 126.8° | 60.0° |
| C15 | N17 | C18 | H18A | 6.7° | 60.0° |
| N17 | C18 | C19 | H18 | 120.0° | 120.0° |
| N17 | C18 | C19 | H18A | 120.0° | 120.0° |
| N17 | C18 | C19 | C20 | 100.3° | 80.0° |
| N17 | C18 | C19 | C24 | 79.9° | 100.3° |
| N17 | C18 | H18 | H18A | 119.0° | 120.1° |
| C18 | C19 | C20 | C24 | 179.8° | 179.8° |
| C18 | C19 | C20 | C21 | 179.6° | 179.9° |
| C18 | C19 | C20 | C25 | 1.3° | 0.0° |
| C18 | C19 | C24 | C23 | 179.9° | 179.7° |
| C19 | C18 | N17 | HN17 | 66.7° | 0.0° |
| C19 | C18 | H18 | H18A | 119.1° | 119.9° |
| C18 | C19 | C24 | H24 | 0.1° | 0.1° |
| C19 | C20 | C21 | C25 | 178.3° | 179.9° |
| C19 | C20 | C21 | C22 | 1.4° | 0.0° |
| C20 | C19 | C24 | C23 | 0.3° | 0.6° |
| C19 | C20 | C25 | N27 | 113.5° | 80.0° |
| C20 | C19 | C18 | H18 | 139.7° | 40.0° |
| C20 | C19 | C18 | H18A | 19.7° | 160.0° |
| C19 | C20 | C21 | H21 | 178.6° | 180.0° |
| C20 | C19 | C24 | H24 | 179.7° | 179.7° |
| C19 | C20 | C25 | H25 | 126.5° | 160.0° |
| C19 | C20 | C25 | H25A | 6.5° | 40.0° |
| C24 | C19 | C20 | C21 | 0.5° | 0.3° |
| C24 | C19 | C20 | C25 | 178.8° | 179.7° |
| C19 | C24 | C23 | C22 | 0.9° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C24 | C19 | C18 | H18 | 40.1° | 139.7° |
| C24 | C19 | C18 | H18A | 160.1° | 19.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.9° | 0.0° |
| C21 | C20 | C25 | N27 | 64.8° | 100.0° |
| C20 | C21 | C22 | H22 | 178.1° | 180.0° |
| C21 | C20 | C25 | H25 | 55.1° | 20.0° |
| C21 | C20 | C25 | H25A | 175.2° | 140.0° |
| C25 | C20 | C21 | C22 | 179.7° | 180.0° |
| C20 | C25 | N27 | H25 | 120.0° | 120.0° |
| C20 | C25 | N27 | H25A | 120.0° | 120.1° |
| C25 | C20 | C21 | H21 | 0.3° | 0.1° |
| C20 | C25 | H25 | H25A | 119.8° | 120.1° |
| C20 | C25 | N27 | HN27 | 180.0° | 180.0° |
| C20 | C25 | N27 | HN2A | 60.0° | 56.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.7° | 0.3° |
| C23 | C22 | C21 | H21 | 178.1° | 180.0° |
| C22 | C23 | C24 | H24 | 179.1° | 179.7° |
| C24 | C23 | C22 | H22 | 178.3° | 179.8° |
| N27 | C25 | H25 | H25A | 119.8° | 119.9° |
| C25 | N27 | HN27 | HN2A | 120.0° | 123.9° |
| O42 | S26 | N3 | HN3 | 171.3° | 3.3° |
| O29 | C28 | N30 | C31 | 1.0° | 0.0° |
| O29 | C28 | C7 | H7 | 62.1° | 125.7° |
| O29 | C28 | C7 | H7A | 177.9° | 114.3° |
| O29 | C28 | N30 | HN30 | 179.0° | 180.0° |
| C28 | N30 | C31 | HN30 | 180.0° | 180.0° |
| C28 | N30 | C31 | C32 | 90.6° | 180.0° |
| N30 | C28 | C7 | H7 | 117.7° | 54.3° |
| N30 | C28 | C7 | H7A | 2.3° | 65.7° |
| C28 | N30 | C31 | H31 | 29.3° | 59.9° |
| C28 | N30 | C31 | H31A | 149.4° | 60.0° |
| N30 | C31 | C32 | H31 | 120.0° | 120.0° |
| N30 | C31 | C32 | H31A | 120.0° | 120.0° |
| N30 | C31 | C32 | C33 | 170.2° | 90.1° |
| N30 | C31 | C32 | C37 | 9.3° | 90.3° |
| N30 | C31 | H31 | H31A | 119.2° | 119.9° |
| C31 | C32 | C33 | C37 | 179.5° | 179.7° |
| C31 | C32 | C33 | C34 | 179.6° | 180.0° |
| C31 | C32 | C37 | C36 | 179.7° | 179.8° |
| C32 | C31 | N30 | HN30 | 89.3° | 0.0° |
| C32 | C31 | H31 | H31A | 119.2° | 120.1° |
| C31 | C32 | C33 | H33 | 0.4° | 0.1° |
| C31 | C32 | C37 | H37 | 0.3° | 0.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.2° | 0.1° |
| C33 | C32 | C37 | C36 | 0.2° | 0.6° |
| C33 | C32 | C31 | H31 | 50.2° | 30.0° |
| C33 | C32 | C31 | H31A | 69.9° | 150.0° |
| C32 | C33 | C34 | H34 | 179.8° | 179.9° |
| C33 | C32 | C37 | H37 | 179.8° | 179.7° |
| C37 | C32 | C33 | C34 | 0.1° | 0.3° |
| C32 | C37 | C36 | C35 | 0.0° | 0.5° |
| C32 | C37 | C36 | H37 | 180.0° | 179.8° |
| C37 | C32 | C31 | H31 | 129.3° | 149.7° |
| C37 | C32 | C31 | H31A | 110.7° | 29.7° |
| C37 | C32 | C33 | H33 | 179.9° | 179.8° |
| C32 | C37 | C36 | H36 | 179.9° | 179.7° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.3° | 0.1° |
| C33 | C34 | C35 | C38 | 179.4° | 180.0° |
| C34 | C35 | C36 | C38 | 179.7° | 179.9° |
| C34 | C35 | C36 | C37 | 0.2° | 0.3° |
| C34 | C35 | C38 | N39 | 2.0° | 34.5° |
| C35 | C34 | C33 | H33 | 179.8° | 180.0° |
| C34 | C35 | C36 | H36 | 179.8° | 179.9° |
| C35 | C36 | C37 | H36 | 180.0° | 179.8° |
| C36 | C35 | C38 | N39 | 178.3° | 145.6° |
| C36 | C35 | C34 | H34 | 179.7° | 180.0° |
| C35 | C36 | C37 | H37 | 180.0° | 179.7° |
| C38 | C35 | C36 | C37 | 179.5° | 179.8° |
| C38 | C35 | C34 | H34 | 0.5° | 0.0° |
| C38 | C35 | C36 | H36 | 0.4° | 0.0° |
| C40 | C41 | C43 | O44 | 179.7° | 180.0° |
| C40 | C41 | C43 | C46 | 0.6° | 0.1° |
| C41 | C43 | O44 | C46 | 179.7° | 180.0° |
| C41 | C43 | O44 | C45 | 176.9° | 180.0° |
| C41 | C43 | C46 | C47 | 0.3° | 0.3° |
| C43 | C41 | C40 | H40 | 179.3° | 180.0° |
| C41 | C43 | C46 | H46 | 179.7° | 180.0° |
| O44 | C43 | C46 | C47 | 180.0° | 179.7° |
| C43 | O44 | C45 | H45 | 180.0° | 60.0° |
| C43 | O44 | C45 | H45A | 60.0° | 60.0° |
| C43 | O44 | C45 | H45B | 60.0° | 180.0° |
| O44 | C43 | C46 | H46 | 0.0° | 0.0° |
| C46 | C43 | O44 | C45 | 3.4° | 0.0° |
| C43 | C46 | C47 | H46 | 180.0° | 179.7° |
| C43 | C46 | C47 | H47 | 179.8° | 179.7° |
| O44 | C45 | H45 | H45A | 120.0° | 120.0° |
| O44 | C45 | H45 | H45B | 120.0° | 120.1° |
| O44 | C45 | H45A | H45B | 120.0° | 120.0° |
| HN3 | N3 | C6 | H6 | 108.2° | 155.0° |
| H6 | C6 | C7 | H7 | 100.2° | 174.4° |
| H6 | C6 | C7 | H7A | 19.8° | 65.6° |
| H11 | C11 | C12 | H12 | 140.4° | 100.1° |
| H11 | C11 | C12 | H12A | 20.3° | 23.3° |
| H12 | C12 | C13 | H13 | 28.4° | 35.8° |
| H12 | C12 | C13 | H13A | 148.5° | 88.1° |
| H12A | C12 | C13 | H13 | 91.6° | 159.1° |
| H12A | C12 | C13 | H13A | 28.5° | 35.2° |
| H13 | C13 | C14 | H14 | 98.2° | 160.3° |
| H13 | C13 | C14 | H14A | 21.9° | 38.0° |
| H13A | C13 | C14 | H14 | 21.9° | 36.4° |
| H13A | C13 | C14 | H14A | 141.9° | 85.9° |
| HN17 | N17 | C18 | H18 | 53.2° | 120.0° |
| HN17 | N17 | C18 | H18A | 173.2° | 120.0° |
| H21 | C21 | C22 | H22 | 1.9° | 0.1° |
| H25 | C25 | N27 | HN27 | 60.0° | 60.0° |
| H25 | C25 | N27 | HN2A | 180.0° | 176.1° |
| H25A | C25 | N27 | HN27 | 60.0° | 59.9° |
| H25A | C25 | N27 | HN2A | 60.0° | 64.0° |
| HN30 | N30 | C31 | H31 | 150.7° | 120.1° |
| HN30 | N30 | C31 | H31A | 30.7° | 120.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.1° |
| H36 | C36 | C37 | H37 | 0.1° | 0.1° |
| H45 | C45 | H45A | H45B | 120.0° | 119.9° |
| H46 | C46 | C47 | H47 | 0.2° | 0.0° |
