3LE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C19 | sing | 1.36Å | 1.34Å | |
| C20 | C19 | doub | 1.36Å | 1.34Å | |
| C20 | N9 | sing | 1.33Å | 1.37Å | |
| C19 | C18 | sing | 1.42Å | 1.50Å | |
| N9 | C16 | doub | 1.31Å | 1.36Å | |
| O11 | S2 | doub | 1.42Å | 1.44Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C18 | O9 | doub | 1.22Å | 1.25Å | |
| C18 | C17 | sing | 1.52Å | 1.45Å | |
| C16 | C17 | sing | 1.52Å | 1.37Å | |
| C16 | C15 | sing | 1.46Å | 1.46Å | |
| S2 | O12 | doub | 1.42Å | 1.44Å | |
| S2 | C24 | sing | 1.81Å | 1.75Å | |
| S2 | C23 | sing | 1.81Å | 1.78Å | |
| N4 | C1 | sing | 1.47Å | 1.46Å | |
| N4 | C13 | sing | 1.35Å | 1.34Å | |
| N8 | C15 | doub | 1.31Å | 1.36Å | |
| N8 | N6 | sing | 1.40Å | 1.42Å | |
| C15 | N7 | sing | 1.39Å | 1.39Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| O6 | S1 | doub | 1.42Å | 1.43Å | |
| O1 | C4 | doub | 1.22Å | 1.24Å | |
| N5 | C13 | sing | 1.35Å | 1.37Å | |
| N5 | S1 | sing | 1.66Å | 1.61Å | |
| C22 | C23 | sing | 1.53Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N | sing | 1.46Å | 1.46Å | |
| C13 | O5 | doub | 1.22Å | 1.23Å | |
| C3 | O | doub | 1.21Å | 1.20Å | |
| N6 | S1 | sing | 1.66Å | 1.73Å | |
| N6 | C14 | sing | 1.35Å | 1.36Å | |
| N7 | C21 | sing | 1.46Å | 1.47Å | |
| N7 | C14 | sing | 1.35Å | 1.38Å | |
| S1 | O7 | doub | 1.42Å | 1.43Å | |
| C4 | N | sing | 1.35Å | 1.34Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C14 | O8 | doub | 1.22Å | 1.21Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| O2 | C6 | sing | 1.43Å | 1.49Å | |
| O2 | N1 | sing | 1.42Å | 1.43Å | |
| C5 | N1 | doub | 1.30Å | 1.28Å | |
| C5 | C10 | sing | 1.48Å | 1.47Å | |
| C11 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.71Å | Aromatic |
| O4 | C9 | doub | 1.21Å | 1.25Å | |
| C6 | C9 | sing | 1.51Å | 1.55Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C10 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C9 | O3 | sing | 1.34Å | 1.24Å | |
| S | C12 | sing | 1.76Å | 1.75Å | Aromatic |
| N2 | C12 | doub | 1.30Å | 1.31Å | Aromatic |
| C12 | N3 | sing | 1.38Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| O10 | H21 | sing | 0.97Å | 0.95Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C | H27 | sing | 1.09Å | 1.10Å | |
| C | H28 | sing | 1.09Å | 1.10Å | |
| N | H29 | sing | 0.97Å | 1.00Å | |
| O3 | H30 | sing | 0.97Å | 0.95Å | |
| N3 | H31 | sing | 0.97Å | 1.00Å | |
| N3 | H32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C19 | C20 | 123.0° | 119.9° |
| O10 | C19 | C18 | 119.1° | 119.9° |
| C19 | O10 | H21 | 109.5° | 114.0° |
| C19 | C20 | N9 | 122.1° | 124.5° |
| C20 | C19 | C18 | 117.9° | 120.3° |
| C19 | C20 | H11 | 118.9° | 117.7° |
| C20 | N9 | C16 | 122.9° | 123.6° |
| N9 | C20 | H11 | 119.0° | 117.8° |
| C19 | C18 | O9 | 119.9° | 121.7° |
| C19 | C18 | C17 | 116.5° | 116.6° |
| N9 | C16 | C17 | 119.7° | 118.8° |
| N9 | C16 | C15 | 117.3° | 120.6° |
| O11 | S2 | O12 | 117.3° | 119.2° |
| O11 | S2 | C24 | 108.9° | 108.6° |
| O11 | S2 | C23 | 108.3° | 108.6° |
| C | C1 | N4 | 109.5° | 109.5° |
| C | C1 | C2 | 114.6° | 109.4° |
| C | C1 | H1 | 108.1° | 109.4° |
| C1 | C | H26 | 109.5° | 109.5° |
| C1 | C | H27 | 109.5° | 109.5° |
| C1 | C | H28 | 109.5° | 109.5° |
| O9 | C18 | C17 | 123.6° | 121.7° |
| C18 | C17 | C16 | 120.7° | 116.3° |
| C18 | C17 | H22 | 106.6° | 108.1° |
| C18 | C17 | H23 | 106.6° | 108.2° |
| C17 | C16 | C15 | 122.8° | 120.6° |
| C16 | C17 | H22 | 106.6° | 108.1° |
| C16 | C17 | H23 | 106.6° | 108.1° |
| C16 | C15 | N8 | 127.9° | 125.8° |
| C16 | C15 | N7 | 120.8° | 125.8° |
| O12 | S2 | C24 | 109.0° | 108.5° |
| O12 | S2 | C23 | 107.9° | 108.6° |
| C24 | S2 | C23 | 104.8° | 101.9° |
| S2 | C24 | H16 | 109.5° | 109.5° |
| S2 | C24 | H17 | 109.5° | 109.5° |
| S2 | C24 | H18 | 109.5° | 109.5° |
| S2 | C23 | C22 | 117.5° | 109.4° |
| S2 | C23 | H19 | 107.4° | 109.5° |
| S2 | C23 | H20 | 107.4° | 109.5° |
| C1 | N4 | C13 | 121.4° | 120.0° |
| N4 | C1 | C2 | 107.8° | 109.5° |
| N4 | C1 | H1 | 108.9° | 109.5° |
| C1 | N4 | H25 | 119.3° | 120.0° |
| N4 | C13 | N5 | 112.1° | 120.0° |
| N4 | C13 | O5 | 124.2° | 120.0° |
| C13 | N4 | H25 | 119.3° | 120.0° |
| C15 | N8 | N6 | 102.9° | 108.0° |
| N8 | C15 | N7 | 111.3° | 108.4° |
| N8 | N6 | S1 | 120.5° | 126.2° |
| N8 | N6 | C14 | 112.3° | 107.6° |
| C15 | N7 | C21 | 128.3° | 125.9° |
| C15 | N7 | C14 | 108.0° | 108.2° |
| C1 | C2 | C3 | 116.9° | 109.5° |
| C1 | C2 | N | 113.8° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C1 | C2 | H2 | 105.4° | 109.5° |
| O6 | S1 | N5 | 108.2° | 106.4° |
| O6 | S1 | N6 | 103.7° | 106.4° |
| O6 | S1 | O7 | 119.6° | 123.2° |
| O1 | C4 | N | 123.8° | 120.0° |
| O1 | C4 | C5 | 123.0° | 120.0° |
| C13 | N5 | S1 | 122.9° | 120.0° |
| N5 | C13 | O5 | 123.6° | 120.0° |
| C13 | N5 | H24 | 118.5° | 120.0° |
| N5 | S1 | N6 | 108.9° | 107.2° |
| N5 | S1 | O7 | 110.9° | 106.4° |
| S1 | N5 | H24 | 118.5° | 120.0° |
| C23 | C22 | C21 | 107.0° | 109.5° |
| C23 | C22 | H14 | 110.1° | 109.5° |
| C23 | C22 | H15 | 110.1° | 109.5° |
| C22 | C23 | H19 | 107.4° | 109.5° |
| C22 | C23 | H20 | 107.4° | 109.4° |
| C22 | C21 | N7 | 112.7° | 109.4° |
| C22 | C21 | H12 | 108.6° | 109.5° |
| C22 | C21 | H13 | 108.7° | 109.4° |
| C21 | C22 | H14 | 110.1° | 109.5° |
| C21 | C22 | H15 | 110.1° | 109.5° |
| C3 | C2 | N | 107.8° | 109.5° |
| C2 | C3 | O | 125.3° | 120.0° |
| C3 | C2 | H2 | 105.8° | 109.5° |
| C2 | C3 | H3 | 117.3° | 120.0° |
| C2 | N | C4 | 124.5° | 120.0° |
| N | C2 | H2 | 106.3° | 109.5° |
| C2 | N | H29 | 117.8° | 120.0° |
| O | C3 | H3 | 117.4° | 120.0° |
| S1 | N6 | C14 | 127.1° | 126.2° |
| N6 | S1 | O7 | 104.8° | 106.4° |
| N6 | C14 | N7 | 105.4° | 107.9° |
| N6 | C14 | O8 | 127.3° | 126.1° |
| C21 | N7 | C14 | 123.7° | 125.9° |
| N7 | C21 | H12 | 108.7° | 109.5° |
| N7 | C21 | H13 | 108.6° | 109.5° |
| N7 | C14 | O8 | 127.2° | 126.1° |
| N | C4 | C5 | 113.1° | 120.0° |
| C4 | N | H29 | 117.8° | 120.0° |
| C4 | C5 | N1 | 117.3° | 120.0° |
| C4 | C5 | C10 | 115.1° | 120.0° |
| C7 | C6 | O2 | 105.6° | 109.5° |
| C7 | C6 | C9 | 108.1° | 109.5° |
| C7 | C6 | C8 | 111.2° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.4° |
| C6 | O2 | N1 | 110.6° | 114.0° |
| O2 | C6 | C9 | 111.0° | 109.5° |
| O2 | C6 | C8 | 108.2° | 109.4° |
| O2 | N1 | C5 | 112.6° | 120.0° |
| N1 | C5 | C10 | 127.1° | 120.0° |
| C5 | C10 | C11 | 127.5° | 122.5° |
| C5 | C10 | N2 | 116.7° | 122.4° |
| C10 | C11 | S | 110.5° | 108.3° |
| C11 | C10 | N2 | 115.7° | 115.1° |
| C10 | C11 | H10 | 124.7° | 125.8° |
| C11 | S | C12 | 88.9° | 90.1° |
| S | C11 | H10 | 124.8° | 125.9° |
| O4 | C9 | C6 | 120.1° | 120.0° |
| O4 | C9 | O3 | 125.7° | 120.0° |
| C9 | C6 | C8 | 112.7° | 109.5° |
| C6 | C9 | O3 | 114.2° | 120.0° |
| C6 | C8 | H7 | 109.5° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H9 | 109.5° | 109.4° |
| C10 | N2 | C12 | 110.1° | 116.9° |
| C9 | O3 | H30 | 109.5° | 117.0° |
| S | C12 | N2 | 114.7° | 109.5° |
| S | C12 | N3 | 120.8° | 125.2° |
| N2 | C12 | N3 | 124.4° | 125.3° |
| C12 | N3 | H31 | 109.5° | 120.0° |
| C12 | N3 | H32 | 109.5° | 120.1° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.4° | 109.4° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H18 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.4° | 109.4° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 107.8° |
| H26 | C | H27 | 109.5° | 109.5° |
| H26 | C | H28 | 109.5° | 109.5° |
| H27 | C | H28 | 109.4° | 109.4° |
| H31 | N3 | H32 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C19 | C20 | C18 | 178.9° | 180.0° |
| O10 | C19 | C20 | N9 | 178.2° | 179.7° |
| O10 | C19 | C18 | O9 | 0.5° | 0.0° |
| O10 | C19 | C18 | C17 | 179.0° | 179.5° |
| O10 | C19 | C20 | H11 | 1.8° | 0.1° |
| C19 | C20 | N9 | H11 | 180.0° | 179.6° |
| C19 | C20 | N9 | C16 | 4.9° | 0.0° |
| C20 | C19 | C18 | O9 | 179.5° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.5° |
| C20 | C19 | O10 | H21 | 179.2° | 0.0° |
| N9 | C20 | C19 | C18 | 2.9° | 0.3° |
| C20 | N9 | C16 | C17 | 3.6° | 0.0° |
| C20 | N9 | C16 | C15 | 179.0° | 179.8° |
| C19 | C18 | O9 | C17 | 179.5° | 179.5° |
| C19 | C18 | C17 | C16 | 1.0° | 0.5° |
| C18 | C19 | C20 | H11 | 177.1° | 180.0° |
| C18 | C19 | O10 | H21 | 0.3° | 180.0° |
| C19 | C18 | C17 | H22 | 122.6° | 121.3° |
| C19 | C18 | C17 | H23 | 120.5° | 122.3° |
| N9 | C16 | C17 | C18 | 0.7° | 0.2° |
| N9 | C16 | C17 | C15 | 175.1° | 179.8° |
| N9 | C16 | C15 | N8 | 64.0° | 179.7° |
| N9 | C16 | C15 | N7 | 116.5° | 0.3° |
| C16 | N9 | C20 | H11 | 175.1° | 179.7° |
| N9 | C16 | C17 | H22 | 120.9° | 121.6° |
| N9 | C16 | C17 | H23 | 122.2° | 122.1° |
| O11 | S2 | O12 | C24 | 124.2° | 124.9° |
| O11 | S2 | O12 | C23 | 122.6° | 125.0° |
| O11 | S2 | C24 | C23 | 115.7° | 114.5° |
| O11 | S2 | C23 | C22 | 55.6° | 65.5° |
| O11 | S2 | C24 | H16 | 180.0° | 174.5° |
| O11 | S2 | C24 | H17 | 60.0° | 54.5° |
| O11 | S2 | C24 | H18 | 60.0° | 65.5° |
| O11 | S2 | C23 | H19 | 65.5° | 174.5° |
| O11 | S2 | C23 | H20 | 176.8° | 54.4° |
| C | C1 | N4 | C2 | 125.3° | 120.0° |
| C | C1 | N4 | H1 | 118.1° | 120.0° |
| C | C1 | N4 | C13 | 128.0° | 85.0° |
| C | C1 | C2 | H1 | 120.4° | 120.0° |
| C | C1 | C2 | C3 | 135.4° | 180.0° |
| C | C1 | C2 | N | 97.9° | 60.0° |
| C | C1 | C2 | H2 | 18.2° | 60.0° |
| C | C1 | N4 | H25 | 52.0° | 95.0° |
| C1 | C | H26 | H27 | 120.0° | 120.0° |
| C1 | C | H26 | H28 | 120.0° | 120.0° |
| C1 | C | H27 | H28 | 120.0° | 119.9° |
| O9 | C18 | C17 | C16 | 179.4° | 180.0° |
| O9 | C18 | C17 | H22 | 57.8° | 58.2° |
| O9 | C18 | C17 | H23 | 59.0° | 58.2° |
| C18 | C17 | C16 | H22 | 121.6° | 121.8° |
| C18 | C17 | C16 | H23 | 121.6° | 121.8° |
| C18 | C17 | C16 | C15 | 175.8° | 180.0° |
| C18 | C17 | H22 | H23 | 114.9° | 116.7° |
| C17 | C16 | C15 | N8 | 120.7° | 0.0° |
| C17 | C16 | C15 | N7 | 58.8° | 180.0° |
| C16 | C17 | H22 | H23 | 114.9° | 116.6° |
| C16 | C15 | N8 | N7 | 179.6° | 180.0° |
| C16 | C15 | N8 | N6 | 179.4° | 179.6° |
| C16 | C15 | N7 | C21 | 0.7° | 0.0° |
| C16 | C15 | N7 | C14 | 179.0° | 179.8° |
| C15 | C16 | C17 | H22 | 54.2° | 58.2° |
| C15 | C16 | C17 | H23 | 62.6° | 58.2° |
| O12 | S2 | C24 | C23 | 115.3° | 114.5° |
| O12 | S2 | C23 | C22 | 176.5° | 65.6° |
| O12 | S2 | C24 | H16 | 51.0° | 54.5° |
| O12 | S2 | C24 | H17 | 69.0° | 174.5° |
| O12 | S2 | C24 | H18 | 171.0° | 65.5° |
| O12 | S2 | C23 | H19 | 62.4° | 54.4° |
| O12 | S2 | C23 | H20 | 55.3° | 174.5° |
| C24 | S2 | C23 | C22 | 60.5° | 180.0° |
| S2 | C24 | H16 | H17 | 120.0° | 120.0° |
| S2 | C24 | H16 | H18 | 120.0° | 120.0° |
| S2 | C24 | H17 | H18 | 120.0° | 120.0° |
| C24 | S2 | C23 | H19 | 178.4° | 60.0° |
| C24 | S2 | C23 | H20 | 60.7° | 60.1° |
| S2 | C23 | C22 | H19 | 121.1° | 120.0° |
| S2 | C23 | C22 | H20 | 121.1° | 119.9° |
| S2 | C23 | C22 | C21 | 178.7° | 180.0° |
| S2 | C23 | C22 | H14 | 61.7° | 60.0° |
| S2 | C23 | C22 | H15 | 59.0° | 60.0° |
| C23 | S2 | C24 | H16 | 64.3° | 60.0° |
| C23 | S2 | C24 | H17 | 175.7° | 60.1° |
| C23 | S2 | C24 | H18 | 55.7° | 180.0° |
| S2 | C23 | H19 | H20 | 116.3° | 120.0° |
| C1 | N4 | C13 | H25 | 180.0° | 180.0° |
| N4 | C1 | C2 | H1 | 117.4° | 120.0° |
| C1 | N4 | C13 | N5 | 176.7° | 180.0° |
| N4 | C1 | C2 | C3 | 13.2° | 60.0° |
| N4 | C1 | C2 | N | 139.9° | 180.0° |
| C1 | N4 | C13 | O5 | 1.1° | 0.0° |
| N4 | C1 | C2 | H2 | 104.0° | 60.0° |
| N4 | C1 | C | H26 | 180.0° | 180.0° |
| N4 | C1 | C | H27 | 60.0° | 60.0° |
| N4 | C1 | C | H28 | 60.0° | 60.0° |
| C13 | N4 | C1 | C2 | 106.7° | 155.0° |
| N4 | C13 | N5 | O5 | 177.8° | 180.0° |
| N4 | C13 | N5 | S1 | 171.1° | 180.0° |
| C13 | N4 | C1 | H1 | 9.9° | 35.0° |
| N4 | C13 | N5 | H24 | 9.0° | 0.0° |
| C15 | N8 | N6 | S1 | 177.4° | 179.8° |
| C15 | N8 | N6 | C14 | 0.3° | 0.4° |
| N8 | C15 | N7 | C21 | 179.7° | 180.0° |
| N8 | C15 | N7 | C14 | 0.6° | 0.3° |
| N6 | N8 | C15 | N7 | 0.2° | 0.4° |
| N8 | N6 | S1 | O6 | 100.0° | 23.2° |
| N8 | N6 | S1 | N5 | 15.1° | 90.3° |
| N8 | N6 | S1 | C14 | 177.3° | 179.7° |
| N8 | N6 | C14 | N7 | 0.7° | 0.3° |
| N8 | N6 | S1 | O7 | 133.8° | 156.1° |
| N8 | N6 | C14 | O8 | 178.2° | 179.8° |
| C15 | N7 | C21 | C22 | 81.7° | 90.0° |
| C15 | N7 | C14 | N6 | 0.7° | 0.0° |
| C15 | N7 | C21 | C14 | 179.7° | 179.7° |
| C15 | N7 | C14 | O8 | 178.3° | 180.0° |
| C15 | N7 | C21 | H12 | 157.8° | 30.0° |
| C15 | N7 | C21 | H13 | 38.8° | 150.0° |
| C1 | C2 | C3 | N | 129.6° | 120.0° |
| C1 | C2 | C3 | H2 | 116.9° | 120.0° |
| C1 | C2 | N | H2 | 115.5° | 120.0° |
| C1 | C2 | C3 | O | 97.1° | 120.0° |
| C1 | C2 | N | C4 | 96.0° | 155.0° |
| C1 | C2 | C3 | H3 | 82.9° | 60.0° |
| C2 | C1 | N4 | H25 | 73.3° | 25.0° |
| C2 | C1 | C | H26 | 58.8° | 60.0° |
| C2 | C1 | C | H27 | 178.8° | 179.9° |
| C2 | C1 | C | H28 | 61.2° | 60.0° |
| C1 | C2 | N | H29 | 84.0° | 25.0° |
| O6 | S1 | N5 | C13 | 180.0° | 48.5° |
| O6 | S1 | N5 | N6 | 112.1° | 113.5° |
| O6 | S1 | N5 | O7 | 133.1° | 132.9° |
| O6 | S1 | N6 | O7 | 126.2° | 132.9° |
| O6 | S1 | N6 | C14 | 77.3° | 156.5° |
| O6 | S1 | N5 | H24 | 0.0° | 131.5° |
| O1 | C4 | N | C2 | 3.9° | 5.4° |
| O1 | C4 | N | C5 | 175.3° | 180.0° |
| O1 | C4 | C5 | N1 | 91.4° | 5.6° |
| O1 | C4 | C5 | C10 | 95.6° | 174.5° |
| O1 | C4 | N | H29 | 176.1° | 174.6° |
| C13 | N5 | S1 | H24 | 180.0° | 180.0° |
| C13 | N5 | S1 | N6 | 67.9° | 65.0° |
| C13 | N5 | S1 | O7 | 46.9° | 178.5° |
| N5 | C13 | N4 | H25 | 3.3° | 0.0° |
| S1 | N5 | C13 | O5 | 6.8° | 0.0° |
| N5 | S1 | N6 | O7 | 118.7° | 113.6° |
| N5 | S1 | N6 | C14 | 167.6° | 90.0° |
| C23 | C22 | C21 | H14 | 119.6° | 120.0° |
| C23 | C22 | C21 | H15 | 119.6° | 120.0° |
| C23 | C22 | C21 | N7 | 69.7° | 180.0° |
| C23 | C22 | C21 | H12 | 50.8° | 60.0° |
| C23 | C22 | C21 | H13 | 169.8° | 60.0° |
| C23 | C22 | H14 | H15 | 121.1° | 120.0° |
| C22 | C23 | H19 | H20 | 116.4° | 120.0° |
| C22 | C21 | N7 | H12 | 120.5° | 120.0° |
| C22 | C21 | N7 | H13 | 120.5° | 119.9° |
| C22 | C21 | N7 | C14 | 98.6° | 89.7° |
| C22 | C21 | H12 | H13 | 118.5° | 120.0° |
| C21 | C22 | H14 | H15 | 121.2° | 120.0° |
| C21 | C22 | C23 | H19 | 57.5° | 60.0° |
| C21 | C22 | C23 | H20 | 60.2° | 60.0° |
| C3 | C2 | N | H2 | 113.1° | 120.0° |
| C2 | C3 | O | H3 | 180.0° | 180.0° |
| C3 | C2 | N | C4 | 132.7° | 85.0° |
| C3 | C2 | C1 | H1 | 104.2° | 60.0° |
| C3 | C2 | N | H29 | 47.3° | 95.0° |
| N | C2 | C3 | O | 32.5° | 0.0° |
| C2 | N | C4 | H29 | 180.0° | 180.0° |
| C2 | N | C4 | C5 | 179.2° | 174.7° |
| N | C2 | C1 | H1 | 22.5° | 60.0° |
| N | C2 | C3 | H3 | 147.5° | 180.0° |
| O5 | C13 | N5 | H24 | 173.2° | 180.0° |
| O5 | C13 | N4 | H25 | 178.9° | 180.0° |
| O | C3 | C2 | H2 | 146.0° | 120.0° |
| S1 | N6 | C14 | N7 | 176.8° | 180.0° |
| S1 | N6 | C14 | O8 | 0.8° | 0.0° |
| N6 | S1 | N5 | H24 | 112.1° | 115.0° |
| N6 | C14 | N7 | C21 | 179.6° | 179.8° |
| N6 | C14 | N7 | O8 | 177.6° | 180.0° |
| C14 | N6 | S1 | O7 | 48.9° | 23.6° |
| C21 | N7 | C14 | O8 | 2.0° | 0.2° |
| N7 | C21 | H12 | H13 | 118.5° | 120.1° |
| N7 | C21 | C22 | H14 | 170.6° | 60.0° |
| N7 | C21 | C22 | H15 | 49.9° | 60.0° |
| C14 | N7 | C21 | H12 | 21.8° | 150.3° |
| C14 | N7 | C21 | H13 | 140.9° | 30.2° |
| O7 | S1 | N5 | H24 | 133.1° | 1.4° |
| N | C4 | C5 | N1 | 84.0° | 174.4° |
| N | C4 | C5 | C10 | 89.1° | 5.5° |
| C4 | N | C2 | H2 | 19.5° | 35.0° |
| C4 | C5 | N1 | O2 | 6.7° | 5.1° |
| C4 | C5 | N1 | C10 | 172.1° | 179.9° |
| C4 | C5 | C10 | C11 | 5.4° | 174.8° |
| C4 | C5 | C10 | N2 | 177.3° | 4.9° |
| C5 | C4 | N | H29 | 0.8° | 5.3° |
| C7 | C6 | O2 | C9 | 116.9° | 120.0° |
| C7 | C6 | O2 | C8 | 119.1° | 120.0° |
| C7 | C6 | O2 | N1 | 178.6° | 59.9° |
| C7 | C6 | C9 | O4 | 104.5° | 120.0° |
| C7 | C6 | C9 | C8 | 123.2° | 120.0° |
| C7 | C6 | C9 | O3 | 73.1° | 60.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | C6 | C8 | H7 | 180.0° | 60.0° |
| C7 | C6 | C8 | H8 | 60.0° | 180.0° |
| C7 | C6 | C8 | H9 | 60.0° | 60.0° |
| C6 | O2 | N1 | C5 | 172.9° | 179.9° |
| O2 | C6 | C9 | O4 | 10.9° | 0.0° |
| O2 | C6 | C9 | C8 | 121.5° | 120.0° |
| O2 | C6 | C9 | O3 | 171.6° | 179.9° |
| O2 | C6 | C7 | H4 | 180.0° | 60.0° |
| O2 | C6 | C7 | H5 | 60.0° | 180.0° |
| O2 | C6 | C7 | H6 | 60.0° | 60.0° |
| O2 | C6 | C8 | H7 | 64.6° | 180.0° |
| O2 | C6 | C8 | H8 | 55.4° | 60.0° |
| O2 | C6 | C8 | H9 | 175.4° | 60.0° |
| O2 | N1 | C5 | C10 | 178.8° | 175.0° |
| N1 | O2 | C6 | C9 | 64.5° | 180.0° |
| N1 | O2 | C6 | C8 | 59.5° | 60.1° |
| N1 | C5 | C10 | C11 | 166.8° | 5.3° |
| N1 | C5 | C10 | N2 | 10.4° | 175.0° |
| C5 | C10 | C11 | N2 | 177.3° | 179.7° |
| C5 | C10 | C11 | S | 176.5° | 179.7° |
| C5 | C10 | N2 | C12 | 177.3° | 179.7° |
| C5 | C10 | C11 | H10 | 3.5° | 0.3° |
| C10 | C11 | S | H10 | 180.0° | 179.9° |
| C10 | C11 | S | C12 | 0.8° | 0.0° |
| C11 | C10 | N2 | C12 | 0.2° | 0.0° |
| S | C11 | C10 | N2 | 0.7° | 0.0° |
| C11 | S | C12 | N2 | 0.7° | 0.0° |
| C11 | S | C12 | N3 | 177.6° | 180.0° |
| O4 | C9 | C6 | O3 | 177.6° | 179.9° |
| O4 | C9 | C6 | C8 | 132.3° | 120.0° |
| O4 | C9 | O3 | H30 | 0.0° | 0.1° |
| C9 | C6 | C7 | H4 | 61.2° | 60.0° |
| C9 | C6 | C7 | H5 | 178.8° | 60.0° |
| C9 | C6 | C7 | H6 | 58.9° | 180.0° |
| C9 | C6 | C8 | H7 | 58.5° | 60.0° |
| C9 | C6 | C8 | H8 | 178.5° | 60.0° |
| C9 | C6 | C8 | H9 | 61.5° | 180.0° |
| C6 | C9 | O3 | H30 | 177.4° | 180.0° |
| C8 | C6 | C9 | O3 | 50.1° | 60.0° |
| C8 | C6 | C7 | H4 | 63.0° | 180.0° |
| C8 | C6 | C7 | H5 | 57.0° | 60.0° |
| C8 | C6 | C7 | H6 | 177.0° | 60.0° |
| C6 | C8 | H7 | H8 | 120.0° | 120.0° |
| C6 | C8 | H7 | H9 | 120.0° | 120.0° |
| C6 | C8 | H8 | H9 | 120.0° | 120.0° |
| C10 | N2 | C12 | S | 0.4° | 0.0° |
| C10 | N2 | C12 | N3 | 177.8° | 180.0° |
| N2 | C10 | C11 | H10 | 179.2° | 180.0° |
| S | C12 | N2 | N3 | 178.2° | 180.0° |
| C12 | S | C11 | H10 | 179.2° | 180.0° |
| S | C12 | N3 | H31 | 0.0° | 180.0° |
| S | C12 | N3 | H32 | 120.0° | 0.0° |
| N2 | C12 | N3 | H31 | 178.1° | 0.0° |
| N2 | C12 | N3 | H32 | 61.9° | 180.0° |
| C12 | N3 | H31 | H32 | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 138.6° | 180.0° |
| H1 | C1 | N4 | H25 | 170.1° | 145.0° |
| H1 | C1 | C | H26 | 61.4° | 60.0° |
| H1 | C1 | C | H27 | 58.6° | 60.1° |
| H1 | C1 | C | H28 | 178.5° | 180.0° |
| H2 | C2 | C3 | H3 | 34.0° | 60.0° |
| H2 | C2 | N | H29 | 160.5° | 145.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H12 | C21 | C22 | H14 | 68.9° | 60.0° |
| H12 | C21 | C22 | H15 | 170.4° | 180.0° |
| H13 | C21 | C22 | H14 | 50.2° | 180.0° |
| H13 | C21 | C22 | H15 | 70.6° | 60.0° |
| H14 | C22 | C23 | H19 | 177.2° | 180.0° |
| H14 | C22 | C23 | H20 | 59.4° | 60.0° |
| H15 | C22 | C23 | H19 | 62.1° | 60.0° |
| H15 | C22 | C23 | H20 | 179.8° | 180.0° |
| H16 | C24 | H17 | H18 | 120.0° | 120.0° |
| H26 | C | H27 | H28 | 120.0° | 120.0° |
