PRD_000877
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | S8 | sing | 1.81Å | 1.68Å | |
| S8 | N9 | sing | 1.66Å | 1.62Å | |
| S8 | O28 | doub | 1.42Å | 1.43Å | |
| S8 | O29 | doub | 1.42Å | 1.44Å | |
| N9 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C30 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.35Å | 1.33Å | |
| C11 | O27 | doub | 1.21Å | 1.23Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C16 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C13 | C17 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C17 | N18 | sing | 1.35Å | 1.33Å | |
| C17 | O26 | doub | 1.21Å | 1.22Å | |
| N18 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C37 | sing | 1.48Å | 1.50Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | N33 | sing | 1.46Å | 1.46Å | |
| N33 | C34 | sing | 1.37Å | 1.33Å | |
| C34 | N35 | doub | 1.30Å | 1.26Å | |
| C34 | N36 | sing | 1.37Å | 1.33Å | |
| C37 | N38 | doub | 1.30Å | 1.26Å | |
| C37 | N39 | sing | 1.38Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | 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 | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| N33 | HN33 | sing | 0.97Å | 1.00Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| N36 | HN36 | sing | 0.97Å | 1.00Å | |
| N36 | HN3A | sing | 0.97Å | 1.00Å | |
| N38 | HN38 | sing | 0.97Å | 1.00Å | |
| N39 | HN39 | sing | 0.97Å | 1.00Å | |
| N39 | HN3B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | C7 | 120.5° | 119.9° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C5 | C4 | C7 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C7 | S8 | 113.5° | 109.5° |
| C4 | C7 | H7 | 108.1° | 109.4° |
| C4 | C7 | H7A | 108.2° | 109.5° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C7 | S8 | N9 | 108.1° | 104.5° |
| C7 | S8 | O28 | 106.4° | 110.5° |
| C7 | S8 | O29 | 112.0° | 110.5° |
| S8 | C7 | H7 | 108.2° | 109.5° |
| S8 | C7 | H7A | 108.1° | 109.5° |
| N9 | S8 | O28 | 105.7° | 104.3° |
| N9 | S8 | O29 | 110.3° | 104.2° |
| S8 | N9 | C10 | 123.5° | 120.0° |
| S8 | N9 | HN9 | 105.1° | 120.0° |
| O28 | S8 | O29 | 113.9° | 121.1° |
| N9 | C10 | C11 | 110.8° | 109.5° |
| N9 | C10 | C30 | 110.3° | 109.4° |
| C10 | N9 | HN9 | 105.0° | 120.0° |
| N9 | C10 | H10 | 107.4° | 109.4° |
| C11 | C10 | C30 | 107.4° | 109.5° |
| C10 | C11 | N12 | 119.2° | 120.1° |
| C10 | C11 | O27 | 119.3° | 120.0° |
| C11 | C10 | H10 | 110.2° | 109.5° |
| C10 | C30 | C31 | 114.9° | 109.4° |
| C30 | C10 | H10 | 110.8° | 109.5° |
| C10 | C30 | H30 | 107.7° | 109.4° |
| C10 | C30 | H30A | 107.7° | 109.5° |
| N12 | C11 | O27 | 121.6° | 120.0° |
| C11 | N12 | C13 | 120.0° | 125.7° |
| C11 | N12 | C16 | 127.7° | 125.6° |
| C13 | N12 | C16 | 112.2° | 108.7° |
| N12 | C13 | C14 | 105.6° | 107.3° |
| N12 | C13 | C17 | 109.5° | 109.9° |
| N12 | C13 | H13 | 111.8° | 109.9° |
| N12 | C16 | C15 | 104.2° | 104.7° |
| N12 | C16 | H16 | 111.2° | 110.4° |
| N12 | C16 | H16A | 111.3° | 110.4° |
| C14 | C13 | C17 | 109.1° | 109.9° |
| C13 | C14 | C15 | 105.0° | 102.9° |
| C14 | C13 | H13 | 112.2° | 109.9° |
| C13 | C14 | H14 | 111.0° | 110.7° |
| C13 | C14 | H14A | 111.0° | 110.8° |
| C13 | C17 | N18 | 117.1° | 120.0° |
| C13 | C17 | O26 | 121.0° | 120.0° |
| C17 | C13 | H13 | 108.4° | 110.0° |
| C14 | C15 | C16 | 106.6° | 101.5° |
| C15 | C14 | H14 | 111.0° | 110.7° |
| C15 | C14 | H14A | 111.0° | 110.7° |
| C14 | C15 | H15 | 110.4° | 111.0° |
| C14 | C15 | H15A | 110.4° | 110.9° |
| C16 | C15 | H15 | 110.4° | 111.2° |
| C16 | C15 | H15A | 110.5° | 110.9° |
| C15 | C16 | H16 | 111.3° | 110.5° |
| C15 | C16 | H16A | 111.2° | 110.3° |
| N18 | C17 | O26 | 121.9° | 120.0° |
| C17 | N18 | C19 | 124.6° | 120.0° |
| C17 | N18 | HN18 | 117.7° | 120.0° |
| N18 | C19 | C20 | 107.9° | 109.5° |
| C19 | N18 | HN18 | 117.7° | 120.0° |
| N18 | C19 | H19 | 110.0° | 109.5° |
| N18 | C19 | H19A | 110.0° | 109.5° |
| C19 | C20 | C21 | 120.3° | 119.8° |
| C19 | C20 | C25 | 120.9° | 119.9° |
| C20 | C19 | H19 | 110.0° | 109.5° |
| C20 | C19 | H19A | 110.0° | 109.5° |
| C21 | C20 | C25 | 118.8° | 120.3° |
| C20 | C21 | C22 | 121.3° | 120.1° |
| C20 | C21 | H21 | 119.4° | 120.0° |
| C20 | C25 | C24 | 120.1° | 120.1° |
| C20 | C25 | H25 | 120.0° | 119.9° |
| C21 | C22 | C23 | 119.7° | 119.8° |
| C22 | C21 | H21 | 119.3° | 119.9° |
| C21 | C22 | H22 | 120.1° | 120.1° |
| C22 | C23 | C24 | 119.2° | 119.7° |
| C22 | C23 | C37 | 120.8° | 120.1° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C24 | C23 | C37 | 120.0° | 120.2° |
| C23 | C24 | C25 | 120.9° | 119.9° |
| C23 | C24 | H24 | 119.5° | 120.0° |
| C23 | C37 | N38 | 119.9° | 120.0° |
| C23 | C37 | N39 | 120.6° | 119.9° |
| C25 | C24 | H24 | 119.6° | 120.1° |
| C24 | C25 | H25 | 119.9° | 119.9° |
| C30 | C31 | C32 | 108.9° | 109.4° |
| C31 | C30 | H30 | 107.7° | 109.5° |
| C31 | C30 | H30A | 107.7° | 109.5° |
| C30 | C31 | H31 | 109.7° | 109.5° |
| C30 | C31 | H31A | 109.7° | 109.5° |
| C31 | C32 | N33 | 106.7° | 109.5° |
| C32 | C31 | H31 | 109.7° | 109.5° |
| C32 | C31 | H31A | 109.6° | 109.4° |
| C31 | C32 | H32 | 110.4° | 109.5° |
| C31 | C32 | H32A | 110.4° | 109.5° |
| C32 | N33 | C34 | 126.3° | 120.0° |
| N33 | C32 | H32 | 110.4° | 109.5° |
| N33 | C32 | H32A | 110.4° | 109.5° |
| C32 | N33 | HN33 | 116.8° | 120.0° |
| N33 | C34 | N35 | 119.8° | 120.0° |
| N33 | C34 | N36 | 120.0° | 120.0° |
| C34 | N33 | HN33 | 116.9° | 119.9° |
| N35 | C34 | N36 | 120.1° | 120.0° |
| C34 | N35 | HN35 | 112.0° | 120.0° |
| C34 | N36 | HN36 | 120.0° | 119.9° |
| C34 | N36 | HN3A | 120.0° | 120.1° |
| N38 | C37 | N39 | 119.5° | 120.0° |
| C37 | N38 | HN38 | 112.0° | 120.0° |
| C37 | N39 | HN39 | 120.0° | 120.0° |
| C37 | N39 | HN3B | 120.0° | 120.0° |
| H7 | C7 | H7A | 110.8° | 109.5° |
| H14 | C14 | H14A | 107.9° | 110.7° |
| H15 | C15 | H15A | 108.5° | 110.9° |
| H16 | C16 | H16A | 107.7° | 110.4° |
| H19 | C19 | H19A | 108.9° | 109.5° |
| H30 | C30 | H30A | 111.2° | 109.5° |
| H31 | C31 | H31A | 109.3° | 109.5° |
| H32 | C32 | H32A | 108.5° | 109.4° |
| HN36 | N36 | HN3A | 120.0° | 120.0° |
| HN39 | N39 | HN3B | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | C7 | 179.9° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C7 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C7 | S8 | 81.4° | 90.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| C3 | C4 | C7 | H7 | 38.5° | 150.1° |
| C3 | C4 | C7 | H7A | 158.6° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | S8 | 99.4° | 90.0° |
| C5 | C4 | C3 | H3 | 179.2° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C7 | H7 | 140.6° | 29.9° |
| C5 | C4 | C7 | H7A | 20.6° | 150.0° |
| C7 | C4 | C5 | C6 | 179.9° | 179.9° |
| C4 | C7 | S8 | H7 | 120.0° | 120.0° |
| C4 | C7 | S8 | H7A | 120.0° | 120.0° |
| C4 | C7 | S8 | N9 | 172.2° | 175.0° |
| C4 | C7 | S8 | O28 | 59.1° | 73.4° |
| C4 | C7 | S8 | O29 | 66.0° | 63.4° |
| C7 | C4 | C3 | H3 | 0.1° | 0.1° |
| C7 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C7 | H7 | H7A | 118.4° | 120.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C7 | S8 | N9 | O28 | 113.6° | 116.1° |
| C7 | S8 | N9 | O29 | 122.8° | 116.0° |
| C7 | S8 | O28 | O29 | 123.9° | 131.5° |
| C7 | S8 | N9 | C10 | 80.0° | 63.3° |
| S8 | C7 | H7 | H7A | 118.3° | 120.0° |
| C7 | S8 | N9 | HN9 | 40.0° | 116.7° |
| N9 | S8 | O28 | O29 | 121.3° | 116.7° |
| S8 | N9 | C10 | HN9 | 120.0° | 180.0° |
| S8 | N9 | C10 | C11 | 73.5° | 96.2° |
| S8 | N9 | C10 | C30 | 167.7° | 143.9° |
| N9 | S8 | C7 | H7 | 67.8° | 55.0° |
| N9 | S8 | C7 | H7A | 52.2° | 65.0° |
| S8 | N9 | C10 | H10 | 46.9° | 23.9° |
| O28 | S8 | N9 | C10 | 166.4° | 52.8° |
| O28 | S8 | C7 | H7 | 179.0° | 166.7° |
| O28 | S8 | C7 | H7A | 61.0° | 46.7° |
| O28 | S8 | N9 | HN9 | 73.6° | 127.2° |
| O29 | S8 | N9 | C10 | 42.9° | 179.3° |
| O29 | S8 | C7 | H7 | 54.0° | 56.5° |
| O29 | S8 | C7 | H7A | 174.0° | 176.6° |
| O29 | S8 | N9 | HN9 | 162.9° | 0.7° |
| N9 | C10 | C11 | C30 | 120.5° | 120.0° |
| N9 | C10 | C11 | H10 | 118.8° | 120.0° |
| N9 | C10 | C30 | H10 | 118.8° | 120.0° |
| N9 | C10 | C11 | N12 | 145.2° | 180.0° |
| N9 | C10 | C11 | O27 | 35.4° | 0.1° |
| N9 | C10 | C30 | C31 | 42.6° | 64.2° |
| N9 | C10 | C30 | H30 | 162.6° | 175.8° |
| N9 | C10 | C30 | H30A | 77.4° | 55.8° |
| C11 | C10 | C30 | H10 | 120.4° | 120.0° |
| C10 | C11 | N12 | O27 | 179.5° | 179.9° |
| C10 | C11 | N12 | C13 | 179.3° | 180.0° |
| C10 | C11 | N12 | C16 | 0.2° | 0.3° |
| C11 | C10 | C30 | C31 | 163.4° | 175.8° |
| C11 | C10 | N9 | HN9 | 46.5° | 83.8° |
| C11 | C10 | C30 | H30 | 76.6° | 55.8° |
| C11 | C10 | C30 | H30A | 43.4° | 64.2° |
| C30 | C10 | C11 | N12 | 94.4° | 60.1° |
| C30 | C10 | C11 | O27 | 85.1° | 120.0° |
| C10 | C30 | C31 | H30 | 120.0° | 119.9° |
| C10 | C30 | C31 | H30A | 120.0° | 120.0° |
| C10 | C30 | C31 | C32 | 175.7° | 175.7° |
| C30 | C10 | N9 | HN9 | 72.3° | 36.2° |
| C10 | C30 | H30 | H30A | 117.8° | 120.0° |
| C10 | C30 | C31 | H31 | 64.3° | 55.7° |
| C10 | C30 | C31 | H31A | 55.7° | 64.4° |
| C11 | N12 | C13 | C16 | 179.2° | 179.7° |
| C11 | N12 | C13 | C14 | 173.3° | 179.0° |
| C11 | N12 | C13 | C17 | 55.9° | 59.6° |
| C11 | N12 | C16 | C15 | 170.9° | 155.8° |
| N12 | C11 | C10 | H10 | 26.4° | 60.0° |
| C11 | N12 | C13 | H13 | 64.4° | 61.6° |
| C11 | N12 | C16 | H16 | 50.9° | 85.2° |
| C11 | N12 | C16 | H16A | 69.1° | 37.1° |
| O27 | C11 | N12 | C13 | 1.2° | 0.1° |
| O27 | C11 | N12 | C16 | 179.7° | 179.7° |
| O27 | C11 | C10 | H10 | 154.1° | 119.9° |
| N12 | C13 | C14 | C17 | 117.7° | 119.4° |
| N12 | C13 | C14 | H13 | 122.1° | 119.4° |
| N12 | C13 | C17 | H13 | 122.3° | 121.1° |
| N12 | C13 | C14 | C15 | 19.4° | 22.2° |
| C13 | N12 | C16 | C15 | 9.9° | 24.5° |
| N12 | C13 | C17 | N18 | 135.5° | 180.0° |
| N12 | C13 | C17 | O26 | 42.6° | 0.0° |
| N12 | C13 | C14 | H14 | 100.6° | 140.6° |
| N12 | C13 | C14 | H14A | 139.4° | 96.2° |
| C13 | N12 | C16 | H16 | 129.9° | 94.5° |
| C13 | N12 | C16 | H16A | 110.0° | 143.2° |
| C16 | N12 | C13 | C14 | 6.0° | 1.3° |
| C16 | N12 | C13 | C17 | 123.4° | 120.7° |
| N12 | C16 | C15 | C14 | 21.9° | 37.3° |
| N12 | C16 | C15 | H16 | 120.0° | 118.8° |
| N12 | C16 | C15 | H16A | 120.0° | 118.8° |
| C16 | N12 | C13 | H13 | 116.4° | 118.1° |
| N12 | C16 | C15 | H15 | 141.9° | 80.8° |
| N12 | C16 | C15 | H15A | 98.0° | 155.3° |
| N12 | C16 | H16 | H16A | 122.1° | 122.3° |
| C14 | C13 | C17 | H13 | 122.5° | 121.1° |
| C13 | C14 | C15 | H14 | 120.0° | 118.3° |
| C13 | C14 | C15 | H14A | 120.0° | 118.4° |
| C13 | C14 | C15 | C16 | 25.7° | 35.7° |
| C14 | C13 | C17 | N18 | 109.3° | 62.2° |
| C14 | C13 | C17 | O26 | 72.5° | 117.8° |
| C13 | C14 | H14 | H14A | 121.8° | 123.2° |
| C13 | C14 | C15 | H15 | 145.7° | 82.6° |
| C13 | C14 | C15 | H15A | 94.3° | 153.6° |
| C17 | C13 | C14 | C15 | 137.1° | 97.2° |
| C13 | C17 | N18 | O26 | 178.1° | 180.0° |
| C13 | C17 | N18 | C19 | 179.2° | 180.0° |
| C17 | C13 | C14 | H14 | 17.0° | 21.2° |
| C17 | C13 | C14 | H14A | 102.9° | 144.4° |
| C13 | C17 | N18 | HN18 | 0.8° | 0.0° |
| C14 | C15 | C16 | H15 | 120.0° | 118.1° |
| C14 | C15 | C16 | H15A | 120.0° | 117.9° |
| C15 | C14 | C13 | H13 | 102.7° | 141.6° |
| C15 | C14 | H14 | H14A | 121.8° | 123.3° |
| C14 | C15 | H15 | H15A | 121.2° | 123.8° |
| C14 | C15 | C16 | H16 | 141.9° | 81.5° |
| C14 | C15 | C16 | H16A | 98.1° | 156.1° |
| C16 | C15 | C14 | H14 | 94.2° | 154.0° |
| C16 | C15 | C14 | H14A | 145.8° | 82.7° |
| C16 | C15 | H15 | H15A | 121.2° | 124.0° |
| C15 | C16 | H16 | H16A | 122.1° | 122.3° |
| C17 | N18 | C19 | HN18 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 109.0° | 180.0° |
| N18 | C17 | C13 | H13 | 13.2° | 58.9° |
| C17 | N18 | C19 | H19 | 131.0° | 60.0° |
| C17 | N18 | C19 | H19A | 11.0° | 60.0° |
| O26 | C17 | N18 | C19 | 1.1° | 0.0° |
| O26 | C17 | C13 | H13 | 164.9° | 121.1° |
| O26 | C17 | N18 | HN18 | 178.9° | 180.0° |
| N18 | C19 | C20 | H19 | 120.0° | 120.0° |
| N18 | C19 | C20 | H19A | 120.0° | 120.0° |
| N18 | C19 | C20 | C21 | 95.0° | 90.0° |
| N18 | C19 | C20 | C25 | 83.3° | 90.2° |
| N18 | C19 | H19 | H19A | 120.6° | 120.0° |
| C19 | C20 | C21 | C25 | 178.3° | 179.8° |
| C19 | C20 | C21 | C22 | 179.3° | 180.0° |
| C19 | C20 | C25 | C24 | 179.2° | 179.7° |
| C20 | C19 | N18 | HN18 | 71.0° | 0.0° |
| C20 | C19 | H19 | H19A | 120.6° | 120.0° |
| C19 | C20 | C21 | H21 | 0.7° | 0.0° |
| C19 | C20 | C25 | H25 | 0.8° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C25 | C24 | 0.9° | 0.5° |
| C21 | C20 | C19 | H19 | 145.0° | 30.0° |
| C21 | C20 | C19 | H19A | 25.0° | 150.0° |
| C20 | C21 | C22 | H22 | 179.4° | 179.9° |
| C21 | C20 | C25 | H25 | 179.1° | 179.7° |
| C25 | C20 | C21 | C22 | 1.0° | 0.3° |
| C20 | C25 | C24 | C23 | 0.4° | 0.4° |
| C20 | C25 | C24 | H25 | 180.0° | 179.8° |
| C25 | C20 | C19 | H19 | 36.7° | 149.8° |
| C25 | C20 | C19 | H19A | 156.7° | 29.8° |
| C25 | C20 | C21 | H21 | 179.0° | 179.8° |
| C20 | C25 | C24 | H24 | 179.6° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C21 | C22 | C23 | C37 | 179.8° | 180.0° |
| C22 | C23 | C24 | C37 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C37 | N38 | 178.0° | 0.0° |
| C22 | C23 | C37 | N39 | 3.0° | 179.9° |
| C23 | C22 | C21 | H21 | 179.5° | 179.9° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C24 | C23 | C37 | N38 | 2.1° | 180.0° |
| C24 | C23 | C37 | N39 | 176.9° | 0.0° |
| C24 | C23 | C22 | H22 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25 | 179.6° | 179.8° |
| C37 | C23 | C24 | C25 | 179.9° | 179.8° |
| C23 | C37 | N38 | N39 | 179.0° | 180.0° |
| C37 | C23 | C22 | H22 | 0.2° | 0.1° |
| C37 | C23 | C24 | H24 | 0.1° | 0.1° |
| C23 | C37 | N38 | HN38 | 179.0° | 180.0° |
| C23 | C37 | N39 | HN39 | 179.0° | 0.0° |
| C23 | C37 | N39 | HN3B | 1.0° | 180.0° |
| C30 | C31 | C32 | H31 | 120.0° | 120.0° |
| C30 | C31 | C32 | H31A | 120.0° | 120.0° |
| C30 | C31 | C32 | N33 | 176.3° | 180.0° |
| C31 | C30 | C10 | H10 | 76.2° | 55.7° |
| C31 | C30 | H30 | H30A | 117.8° | 120.0° |
| C30 | C31 | H31 | H31A | 120.2° | 120.1° |
| C30 | C31 | C32 | H32 | 63.7° | 60.0° |
| C30 | C31 | C32 | H32A | 56.3° | 60.0° |
| C31 | C32 | N33 | H32 | 120.0° | 120.1° |
| C31 | C32 | N33 | H32A | 120.0° | 120.0° |
| C31 | C32 | N33 | C34 | 93.1° | 180.0° |
| C32 | C31 | C30 | H30 | 55.7° | 64.4° |
| C32 | C31 | C30 | H30A | 64.3° | 55.6° |
| C32 | C31 | H31 | H31A | 120.2° | 120.0° |
| C31 | C32 | H32 | H32A | 121.2° | 120.0° |
| C31 | C32 | N33 | HN33 | 86.9° | 0.1° |
| C32 | N33 | C34 | HN33 | 180.0° | 179.9° |
| C32 | N33 | C34 | N35 | 1.6° | 0.0° |
| C32 | N33 | C34 | N36 | 179.4° | 180.0° |
| N33 | C32 | C31 | H31 | 56.3° | 60.0° |
| N33 | C32 | C31 | H31A | 63.7° | 60.0° |
| N33 | C32 | H32 | H32A | 121.1° | 120.0° |
| N33 | C34 | N35 | N36 | 179.0° | 180.0° |
| C34 | N33 | C32 | H32 | 26.9° | 60.0° |
| C34 | N33 | C32 | H32A | 146.9° | 59.9° |
| N33 | C34 | N35 | HN35 | 179.0° | 180.0° |
| N33 | C34 | N36 | HN36 | 179.0° | 0.0° |
| N33 | C34 | N36 | HN3A | 1.0° | 180.0° |
| N35 | C34 | N33 | HN33 | 178.4° | 179.9° |
| N35 | C34 | N36 | HN36 | 0.0° | 180.0° |
| N35 | C34 | N36 | HN3A | 180.0° | 0.0° |
| N36 | C34 | N33 | HN33 | 0.6° | 0.1° |
| N36 | C34 | N35 | HN35 | 0.0° | 0.0° |
| C34 | N36 | HN36 | HN3A | 180.0° | 180.0° |
| N38 | C37 | N39 | HN39 | 0.0° | 180.0° |
| N38 | C37 | N39 | HN3B | 180.0° | 0.0° |
| N39 | C37 | N38 | HN38 | 0.0° | 0.0° |
| C37 | N39 | HN39 | HN3B | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C6 | H6 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| HN9 | N9 | C10 | H10 | 167.0° | 156.1° |
| H10 | C10 | C30 | H30 | 43.8° | 64.2° |
| H10 | C10 | C30 | H30A | 163.8° | 175.8° |
| H13 | C13 | C14 | H14 | 137.3° | 100.0° |
| H13 | C13 | C14 | H14A | 17.3° | 23.2° |
| H14 | C14 | C15 | H15 | 25.7° | 35.8° |
| H14 | C14 | C15 | H15A | 145.8° | 88.1° |
| H14A | C14 | C15 | H15 | 94.3° | 159.0° |
| H14A | C14 | C15 | H15A | 25.8° | 35.2° |
| H15 | C15 | C16 | H16 | 98.1° | 160.4° |
| H15 | C15 | C16 | H16A | 21.9° | 38.0° |
| H15A | C15 | C16 | H16 | 22.0° | 36.4° |
| H15A | C15 | C16 | H16A | 142.0° | 86.0° |
| HN18 | N18 | C19 | H19 | 49.0° | 120.0° |
| HN18 | N18 | C19 | H19A | 169.0° | 120.0° |
| H21 | C21 | C22 | H22 | 0.5° | 0.0° |
| H24 | C24 | C25 | H25 | 0.4° | 0.1° |
| H30 | C30 | C31 | H31 | 175.7° | 175.6° |
| H30 | C30 | C31 | H31A | 64.3° | 55.6° |
| H30A | C30 | C31 | H31 | 55.7° | 64.3° |
| H30A | C30 | C31 | H31A | 175.7° | 175.6° |
| H31 | C31 | C32 | H32 | 176.3° | 179.9° |
| H31 | C31 | C32 | H32A | 63.7° | 60.0° |
| H31A | C31 | C32 | H32 | 56.3° | 60.0° |
| H31A | C31 | C32 | H32A | 176.3° | 180.0° |
| H32 | C32 | N33 | HN33 | 153.1° | 120.1° |
| H32A | C32 | N33 | HN33 | 33.1° | 120.0° |
