3LC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | sing | 1.38Å | 1.34Å | |
| C7 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.75Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.40Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.25Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| S | C6 | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.55Å | |
| C3 | O | sing | 1.34Å | 1.24Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| N | C4 | doub | 1.30Å | 1.28Å | |
| N | O2 | sing | 1.42Å | 1.43Å | |
| C1 | O2 | sing | 1.43Å | 1.49Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C4 | C8 | sing | 1.48Å | 1.50Å | |
| O6 | S1 | doub | 1.42Å | 1.43Å | |
| O8 | C15 | doub | 1.22Å | 1.20Å | |
| O5 | C14 | doub | 1.22Å | 1.23Å | |
| O4 | C10 | doub | 1.21Å | 1.21Å | |
| C15 | N7 | sing | 1.35Å | 1.38Å | |
| C15 | N6 | sing | 1.35Å | 1.37Å | |
| N3 | C8 | sing | 1.35Å | 1.33Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | N7 | sing | 1.47Å | 1.48Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C8 | O3 | doub | 1.21Å | 1.23Å | |
| S1 | N6 | sing | 1.66Å | 1.74Å | |
| S1 | N5 | sing | 1.66Å | 1.61Å | |
| S1 | O7 | doub | 1.42Å | 1.43Å | |
| N7 | C16 | sing | 1.39Å | 1.38Å | |
| N6 | N8 | sing | 1.40Å | 1.42Å | |
| C14 | N5 | sing | 1.35Å | 1.37Å | |
| C14 | N4 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| O11 | S2 | doub | 1.42Å | 1.44Å | |
| O12 | S2 | doub | 1.42Å | 1.44Å | |
| C11 | N4 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C16 | N8 | doub | 1.31Å | 1.37Å | |
| C16 | C17 | sing | 1.46Å | 1.46Å | |
| C18 | C17 | sing | 1.52Å | 1.37Å | |
| C18 | C19 | sing | 1.52Å | 1.45Å | |
| C24 | S2 | sing | 1.81Å | 1.78Å | |
| O9 | C19 | doub | 1.21Å | 1.25Å | |
| S2 | C25 | sing | 1.81Å | 1.75Å | |
| C17 | N9 | doub | 1.31Å | 1.39Å | |
| C19 | C20 | sing | 1.42Å | 1.50Å | |
| C12 | C13 | doub | 1.31Å | 1.50Å | |
| N9 | C21 | sing | 1.33Å | 1.36Å | |
| C20 | C21 | doub | 1.36Å | 1.34Å | |
| C20 | O10 | sing | 1.36Å | 1.35Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| O10 | H22 | sing | 0.97Å | 0.95Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| O | H28 | sing | 0.97Å | 0.95Å | |
| C | H29 | sing | 1.09Å | 1.10Å | |
| C | H30 | sing | 1.09Å | 1.10Å | |
| C | H31 | sing | 1.09Å | 1.10Å | |
| N2 | H32 | sing | 0.97Å | 1.00Å | |
| N2 | H33 | sing | 0.97Å | 1.00Å | |
| C6 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | N1 | 124.5° | 125.2° |
| N2 | C7 | S | 120.7° | 125.3° |
| C7 | N2 | H32 | 109.5° | 120.0° |
| C7 | N2 | H33 | 109.5° | 119.9° |
| N1 | C7 | S | 114.8° | 109.5° |
| C7 | N1 | C5 | 110.1° | 116.9° |
| C7 | S | C6 | 88.9° | 90.1° |
| N1 | C5 | C6 | 115.5° | 115.2° |
| N1 | C5 | C4 | 119.1° | 122.4° |
| O1 | C3 | C1 | 115.6° | 120.0° |
| O1 | C3 | O | 125.9° | 120.0° |
| C2 | C1 | C3 | 111.6° | 109.5° |
| C2 | C1 | O2 | 109.4° | 109.5° |
| C2 | C1 | C | 111.2° | 109.4° |
| C1 | C2 | H1 | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| S | C6 | C5 | 110.5° | 108.3° |
| S | C6 | H34 | 124.8° | 125.8° |
| C1 | C3 | O | 118.5° | 120.0° |
| C3 | C1 | O2 | 114.5° | 109.5° |
| C3 | C1 | C | 107.2° | 109.5° |
| C3 | O | H28 | 109.5° | 117.0° |
| C6 | C5 | C4 | 125.3° | 122.4° |
| C5 | C6 | H34 | 124.8° | 125.9° |
| C5 | C4 | N | 125.4° | 120.0° |
| C5 | C4 | C8 | 116.1° | 120.0° |
| C4 | N | O2 | 113.0° | 120.0° |
| N | C4 | C8 | 118.5° | 120.0° |
| N | O2 | C1 | 110.0° | 114.0° |
| O2 | C1 | C | 102.6° | 109.5° |
| C1 | C | H29 | 109.5° | 109.5° |
| C1 | C | H30 | 109.5° | 109.5° |
| C1 | C | H31 | 109.5° | 109.4° |
| C4 | C8 | N3 | 114.6° | 120.0° |
| C4 | C8 | O3 | 121.8° | 120.0° |
| O6 | S1 | N6 | 105.9° | 106.4° |
| O6 | S1 | N5 | 111.2° | 106.4° |
| O6 | S1 | O7 | 119.3° | 123.2° |
| O8 | C15 | N7 | 125.3° | 126.1° |
| O8 | C15 | N6 | 128.9° | 126.1° |
| O5 | C14 | N5 | 121.6° | 119.9° |
| O5 | C14 | N4 | 124.4° | 120.1° |
| O4 | C10 | C9 | 120.1° | 120.0° |
| O4 | C10 | H5 | 119.9° | 120.0° |
| N7 | C15 | N6 | 105.8° | 107.8° |
| C15 | N7 | C22 | 123.3° | 125.9° |
| C15 | N7 | C16 | 108.0° | 108.2° |
| C15 | N6 | S1 | 127.6° | 126.1° |
| C15 | N6 | N8 | 111.9° | 107.7° |
| C8 | N3 | C9 | 122.8° | 119.9° |
| N3 | C8 | O3 | 123.5° | 120.1° |
| C8 | N3 | H27 | 118.6° | 120.0° |
| N3 | C9 | C10 | 109.5° | 109.4° |
| N3 | C9 | C11 | 108.0° | 109.5° |
| N3 | C9 | H4 | 110.2° | 109.5° |
| C9 | N3 | H27 | 118.7° | 120.0° |
| C23 | C22 | N7 | 114.0° | 109.5° |
| C22 | C23 | C24 | 111.7° | 109.5° |
| C23 | C22 | H13 | 108.3° | 109.5° |
| C23 | C22 | H14 | 108.3° | 109.5° |
| C22 | C23 | H20 | 108.9° | 109.4° |
| C22 | C23 | H21 | 108.9° | 109.5° |
| C22 | N7 | C16 | 128.6° | 125.9° |
| N7 | C22 | H13 | 108.3° | 109.5° |
| N7 | C22 | H14 | 108.3° | 109.5° |
| C23 | C24 | S2 | 114.5° | 109.5° |
| C23 | C24 | H15 | 108.2° | 109.5° |
| C23 | C24 | H16 | 108.2° | 109.5° |
| C24 | C23 | H20 | 108.9° | 109.5° |
| C24 | C23 | H21 | 108.9° | 109.5° |
| N6 | S1 | N5 | 108.9° | 107.2° |
| N6 | S1 | O7 | 105.4° | 106.4° |
| S1 | N6 | N8 | 120.5° | 126.2° |
| N5 | S1 | O7 | 105.7° | 106.4° |
| S1 | N5 | C14 | 123.9° | 120.0° |
| S1 | N5 | H25 | 118.0° | 120.0° |
| N7 | C16 | N8 | 111.5° | 108.3° |
| N7 | C16 | C17 | 116.5° | 125.8° |
| N6 | N8 | C16 | 102.8° | 107.9° |
| N5 | C14 | N4 | 113.9° | 120.0° |
| C14 | N5 | H25 | 118.0° | 120.0° |
| C14 | N4 | C11 | 122.5° | 120.0° |
| C14 | N4 | H26 | 118.8° | 120.0° |
| C10 | C9 | C11 | 110.4° | 109.4° |
| C10 | C9 | H4 | 109.7° | 109.5° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C9 | C11 | N4 | 111.4° | 109.5° |
| C9 | C11 | C12 | 113.3° | 109.5° |
| C11 | C9 | H4 | 109.1° | 109.5° |
| C9 | C11 | H6 | 105.6° | 109.5° |
| O11 | S2 | O12 | 117.4° | 119.3° |
| O11 | S2 | C24 | 108.3° | 108.6° |
| O11 | S2 | C25 | 108.8° | 108.5° |
| O12 | S2 | C24 | 108.4° | 108.6° |
| O12 | S2 | C25 | 108.9° | 108.5° |
| N4 | C11 | C12 | 113.3° | 109.4° |
| N4 | C11 | H6 | 106.6° | 109.5° |
| C11 | N4 | H26 | 118.7° | 120.0° |
| C11 | C12 | C13 | 113.9° | 120.0° |
| C12 | C11 | H6 | 105.9° | 109.5° |
| C11 | C12 | H7 | 123.1° | 120.0° |
| N8 | C16 | C17 | 132.0° | 125.8° |
| C16 | C17 | C18 | 123.2° | 120.6° |
| C16 | C17 | N9 | 116.9° | 120.6° |
| C17 | C18 | C19 | 120.6° | 116.3° |
| C18 | C17 | N9 | 119.9° | 118.7° |
| C17 | C18 | H23 | 106.6° | 108.1° |
| C17 | C18 | H24 | 106.6° | 108.1° |
| C18 | C19 | O9 | 124.1° | 121.7° |
| C18 | C19 | C20 | 115.8° | 116.5° |
| C19 | C18 | H23 | 106.6° | 107.7° |
| C19 | C18 | H24 | 106.6° | 108.6° |
| C24 | S2 | C25 | 104.3° | 101.9° |
| S2 | C24 | H15 | 108.2° | 109.5° |
| S2 | C24 | H16 | 108.2° | 109.4° |
| O9 | C19 | C20 | 120.0° | 121.8° |
| S2 | C25 | H17 | 109.5° | 109.5° |
| S2 | C25 | H18 | 109.5° | 109.5° |
| S2 | C25 | H19 | 109.5° | 109.5° |
| C17 | N9 | C21 | 122.3° | 123.6° |
| C19 | C20 | C21 | 119.8° | 120.3° |
| C19 | C20 | O10 | 118.0° | 119.9° |
| C13 | C12 | H7 | 123.1° | 120.0° |
| C12 | C13 | H9 | 120.0° | 120.0° |
| C12 | C13 | H10 | 120.0° | 120.0° |
| N9 | C21 | C20 | 121.6° | 124.5° |
| N9 | C21 | H12 | 119.2° | 117.7° |
| C21 | C20 | O10 | 122.2° | 119.9° |
| C20 | C21 | H12 | 119.2° | 117.8° |
| C20 | O10 | H22 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H9 | C13 | H10 | 120.0° | 120.0° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.4° | 109.5° |
| H17 | C25 | H19 | 109.5° | 109.4° |
| H18 | C25 | H19 | 109.4° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 107.8° |
| H29 | C | H30 | 109.5° | 109.5° |
| H29 | C | H31 | 109.4° | 109.4° |
| H30 | C | H31 | 109.5° | 109.5° |
| H32 | N2 | H33 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | N1 | S | 179.8° | 179.7° |
| N2 | C7 | N1 | C5 | 179.6° | 179.7° |
| N2 | C7 | S | C6 | 178.1° | 179.7° |
| C7 | N2 | H32 | H33 | 120.0° | 180.0° |
| N1 | C7 | S | C6 | 1.8° | 0.0° |
| C7 | N1 | C5 | C6 | 3.6° | 0.0° |
| C7 | N1 | C5 | C4 | 175.4° | 180.0° |
| N1 | C7 | N2 | H32 | 0.0° | 0.0° |
| N1 | C7 | N2 | H33 | 120.0° | 180.0° |
| S | C7 | N1 | C5 | 0.6° | 0.0° |
| C7 | S | C6 | C5 | 3.7° | 0.0° |
| S | C7 | N2 | H32 | 179.8° | 179.7° |
| S | C7 | N2 | H33 | 59.8° | 0.3° |
| C7 | S | C6 | H34 | 176.4° | 180.0° |
| N1 | C5 | C6 | S | 4.9° | 0.0° |
| N1 | C5 | C6 | C4 | 179.0° | 180.0° |
| N1 | C5 | C4 | N | 5.7° | 174.6° |
| N1 | C5 | C4 | C8 | 174.8° | 5.3° |
| N1 | C5 | C6 | H34 | 175.1° | 180.0° |
| O1 | C3 | C1 | C2 | 39.9° | 120.0° |
| O1 | C3 | C1 | O | 178.3° | 180.0° |
| O1 | C3 | C1 | O2 | 164.9° | 0.0° |
| O1 | C3 | C1 | C | 82.2° | 120.0° |
| O1 | C3 | O | H28 | 0.0° | 0.0° |
| C2 | C1 | C3 | O2 | 125.0° | 120.0° |
| C2 | C1 | C3 | C | 122.0° | 119.9° |
| C2 | C1 | C3 | O | 141.8° | 60.0° |
| C2 | C1 | O2 | N | 68.7° | 60.0° |
| C2 | C1 | O2 | C | 118.2° | 120.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C | H29 | 180.0° | 60.0° |
| C2 | C1 | C | H30 | 60.0° | 60.0° |
| C2 | C1 | C | H31 | 60.0° | 180.0° |
| S | C6 | C5 | H34 | 180.0° | 180.0° |
| S | C6 | C5 | C4 | 174.1° | 180.0° |
| C3 | C1 | O2 | N | 57.4° | 180.0° |
| C3 | C1 | O2 | C | 115.7° | 120.0° |
| C3 | C1 | C2 | H1 | 180.0° | 60.0° |
| C3 | C1 | C2 | H2 | 60.0° | 60.0° |
| C3 | C1 | C2 | H3 | 60.0° | 180.0° |
| C1 | C3 | O | H28 | 178.1° | 180.0° |
| C3 | C1 | C | H29 | 57.7° | 180.0° |
| C3 | C1 | C | H30 | 62.3° | 60.0° |
| C3 | C1 | C | H31 | 177.7° | 60.0° |
| O | C3 | C1 | O2 | 16.9° | 180.0° |
| O | C3 | C1 | C | 96.1° | 60.0° |
| C6 | C5 | C4 | N | 173.3° | 5.4° |
| C6 | C5 | C4 | C8 | 6.2° | 174.7° |
| C5 | C4 | N | C8 | 179.5° | 180.0° |
| C5 | C4 | N | O2 | 177.3° | 174.7° |
| C5 | C4 | C8 | N3 | 88.7° | 5.3° |
| C5 | C4 | C8 | O3 | 93.7° | 174.6° |
| C4 | C5 | C6 | H34 | 5.9° | 0.0° |
| C4 | N | O2 | C1 | 166.7° | 180.0° |
| N | C4 | C8 | N3 | 90.9° | 174.6° |
| N | C4 | C8 | O3 | 86.7° | 5.4° |
| N | O2 | C1 | C | 173.1° | 60.0° |
| O2 | N | C4 | C8 | 2.2° | 5.3° |
| O2 | C1 | C2 | H1 | 52.2° | 60.0° |
| O2 | C1 | C2 | H2 | 172.3° | 180.0° |
| O2 | C1 | C2 | H3 | 67.7° | 60.0° |
| O2 | C1 | C | H29 | 63.1° | 60.0° |
| O2 | C1 | C | H30 | 176.9° | 180.0° |
| O2 | C1 | C | H31 | 56.8° | 60.0° |
| C | C1 | C2 | H1 | 60.4° | 180.0° |
| C | C1 | C2 | H2 | 59.7° | 60.0° |
| C | C1 | C2 | H3 | 179.7° | 60.0° |
| C1 | C | H29 | H30 | 120.0° | 120.1° |
| C1 | C | H29 | H31 | 120.0° | 120.0° |
| C1 | C | H30 | H31 | 120.0° | 120.0° |
| C4 | C8 | N3 | O3 | 177.5° | 180.0° |
| C4 | C8 | N3 | C9 | 178.7° | 174.8° |
| C4 | C8 | N3 | H27 | 1.3° | 5.3° |
| O6 | S1 | N6 | C15 | 47.8° | 23.8° |
| O6 | S1 | N6 | N5 | 119.7° | 113.6° |
| O6 | S1 | N6 | O7 | 127.3° | 132.9° |
| O6 | S1 | N5 | O7 | 130.8° | 132.9° |
| O6 | S1 | N6 | N8 | 134.5° | 156.5° |
| O6 | S1 | N5 | C14 | 49.2° | 48.5° |
| O6 | S1 | N5 | H25 | 130.8° | 131.5° |
| O8 | C15 | N7 | N6 | 179.9° | 179.9° |
| O8 | C15 | N7 | C22 | 1.7° | 0.0° |
| O8 | C15 | N6 | S1 | 1.6° | 0.4° |
| O8 | C15 | N7 | C16 | 179.4° | 179.9° |
| O8 | C15 | N6 | N8 | 179.4° | 179.9° |
| O5 | C14 | N5 | S1 | 12.1° | 0.0° |
| O5 | C14 | N5 | N4 | 177.8° | 180.0° |
| O5 | C14 | N4 | C11 | 2.5° | 0.0° |
| O5 | C14 | N5 | H25 | 167.9° | 180.0° |
| O5 | C14 | N4 | H26 | 177.5° | 180.0° |
| O4 | C10 | C9 | N3 | 30.5° | 0.1° |
| O4 | C10 | C9 | H5 | 180.0° | 179.9° |
| O4 | C10 | C9 | C11 | 88.2° | 120.0° |
| O4 | C10 | C9 | H4 | 151.6° | 119.9° |
| C15 | N7 | C22 | C23 | 56.7° | 90.0° |
| C15 | N7 | C22 | C16 | 177.2° | 180.0° |
| N7 | C15 | N6 | S1 | 178.3° | 179.7° |
| N7 | C15 | N6 | N8 | 0.5° | 0.0° |
| C15 | N7 | C16 | N8 | 1.7° | 0.0° |
| C15 | N7 | C16 | C17 | 178.7° | 180.0° |
| C15 | N7 | C22 | H13 | 64.0° | 30.0° |
| C15 | N7 | C22 | H14 | 177.4° | 150.0° |
| N6 | C15 | N7 | C22 | 178.4° | 179.9° |
| C15 | N6 | S1 | N8 | 177.6° | 179.6° |
| C15 | N6 | S1 | N5 | 167.5° | 89.7° |
| C15 | N6 | S1 | O7 | 79.5° | 156.8° |
| N6 | C15 | N7 | C16 | 0.7° | 0.0° |
| C15 | N6 | N8 | C16 | 1.4° | 0.0° |
| C8 | N3 | C9 | H27 | 180.0° | 179.9° |
| C8 | N3 | C9 | C10 | 138.2° | 85.1° |
| C8 | N3 | C9 | C11 | 101.7° | 155.0° |
| C8 | N3 | C9 | H4 | 17.4° | 34.9° |
| C9 | N3 | C8 | O3 | 1.2° | 5.2° |
| N3 | C9 | C10 | C11 | 118.7° | 119.9° |
| N3 | C9 | C10 | H4 | 121.1° | 120.0° |
| N3 | C9 | C11 | H4 | 119.8° | 120.1° |
| N3 | C9 | C11 | N4 | 139.0° | 180.0° |
| N3 | C9 | C11 | C12 | 91.9° | 60.1° |
| N3 | C9 | C10 | H5 | 149.5° | 180.0° |
| N3 | C9 | C11 | H6 | 23.6° | 59.9° |
| C23 | C22 | N7 | H13 | 120.7° | 120.0° |
| C23 | C22 | N7 | H14 | 120.7° | 120.0° |
| C22 | C23 | C24 | H20 | 120.3° | 120.0° |
| C22 | C23 | C24 | H21 | 120.3° | 120.0° |
| C23 | C22 | N7 | C16 | 126.1° | 90.0° |
| C22 | C23 | C24 | S2 | 171.7° | 180.0° |
| C23 | C22 | H13 | H14 | 117.9° | 120.0° |
| C22 | C23 | C24 | H15 | 67.6° | 60.0° |
| C22 | C23 | C24 | H16 | 51.0° | 60.0° |
| C22 | C23 | H20 | H21 | 119.0° | 120.0° |
| N7 | C22 | C23 | C24 | 59.0° | 180.0° |
| C22 | N7 | C16 | N8 | 179.2° | 180.0° |
| C22 | N7 | C16 | C17 | 1.2° | 0.0° |
| N7 | C22 | H13 | H14 | 117.9° | 120.0° |
| N7 | C22 | C23 | H20 | 179.4° | 60.0° |
| N7 | C22 | C23 | H21 | 61.3° | 60.0° |
| C23 | C24 | S2 | O11 | 50.6° | 65.5° |
| C23 | C24 | S2 | O12 | 77.7° | 65.5° |
| C23 | C24 | S2 | H15 | 120.8° | 120.0° |
| C23 | C24 | S2 | H16 | 120.7° | 120.0° |
| C23 | C24 | S2 | C25 | 166.3° | 180.0° |
| C24 | C23 | C22 | H13 | 179.7° | 60.0° |
| C24 | C23 | C22 | H14 | 61.6° | 60.0° |
| C23 | C24 | H15 | H16 | 117.7° | 120.0° |
| C24 | C23 | H20 | H21 | 119.0° | 120.0° |
| O3 | C8 | N3 | H27 | 178.8° | 174.7° |
| N6 | S1 | N5 | O7 | 112.9° | 113.5° |
| N6 | S1 | N5 | C14 | 67.1° | 65.0° |
| S1 | N6 | N8 | C16 | 179.4° | 179.7° |
| N6 | S1 | N5 | H25 | 112.9° | 115.0° |
| N5 | S1 | N6 | N8 | 14.9° | 89.9° |
| S1 | N5 | C14 | H25 | 180.0° | 180.0° |
| S1 | N5 | C14 | N4 | 170.1° | 179.9° |
| O7 | S1 | N6 | N8 | 98.2° | 23.6° |
| O7 | S1 | N5 | C14 | 180.0° | 178.6° |
| O7 | S1 | N5 | H25 | 0.0° | 1.5° |
| N7 | C16 | N8 | N6 | 1.9° | 0.0° |
| N7 | C16 | N8 | C17 | 179.5° | 180.0° |
| N7 | C16 | C17 | C18 | 64.1° | 179.7° |
| N7 | C16 | C17 | N9 | 115.7° | 0.0° |
| C16 | N7 | C22 | H13 | 113.2° | 150.0° |
| C16 | N7 | C22 | H14 | 5.4° | 30.0° |
| N6 | N8 | C16 | C17 | 178.6° | 180.0° |
| N5 | C14 | N4 | C11 | 175.2° | 180.0° |
| N5 | C14 | N4 | H26 | 4.8° | 0.0° |
| C14 | N4 | C11 | C9 | 109.6° | 155.0° |
| C14 | N4 | C11 | H26 | 180.0° | 179.9° |
| C14 | N4 | C11 | C12 | 121.2° | 85.0° |
| C14 | N4 | C11 | H6 | 5.1° | 34.9° |
| N4 | C14 | N5 | H25 | 9.9° | 0.0° |
| C10 | C9 | C11 | H4 | 120.6° | 120.0° |
| C10 | C9 | C11 | N4 | 19.3° | 60.0° |
| C10 | C9 | C11 | C12 | 148.5° | 180.0° |
| C10 | C9 | C11 | H6 | 96.0° | 60.0° |
| C10 | C9 | N3 | H27 | 41.8° | 95.0° |
| C9 | C11 | N4 | C12 | 129.2° | 120.0° |
| C9 | C11 | N4 | H6 | 114.7° | 120.1° |
| C9 | C11 | C12 | H6 | 115.3° | 120.0° |
| C9 | C11 | C12 | C13 | 67.5° | 119.9° |
| C11 | C9 | C10 | H5 | 91.8° | 60.1° |
| C9 | C11 | C12 | H7 | 112.5° | 60.0° |
| C9 | C11 | N4 | H26 | 70.4° | 24.9° |
| C11 | C9 | N3 | H27 | 78.3° | 24.9° |
| O11 | S2 | O12 | C24 | 123.0° | 125.0° |
| O11 | S2 | O12 | C25 | 124.1° | 124.9° |
| O11 | S2 | C24 | C25 | 115.8° | 114.5° |
| O11 | S2 | C24 | H15 | 171.3° | 174.5° |
| O11 | S2 | C24 | H16 | 70.1° | 54.5° |
| O11 | S2 | C25 | H17 | 180.0° | 174.5° |
| O11 | S2 | C25 | H18 | 60.0° | 65.5° |
| O11 | S2 | C25 | H19 | 60.0° | 54.5° |
| O12 | S2 | C24 | C25 | 115.9° | 114.5° |
| O12 | S2 | C24 | H15 | 43.0° | 54.4° |
| O12 | S2 | C24 | H16 | 161.6° | 174.4° |
| O12 | S2 | C25 | H17 | 51.0° | 54.5° |
| O12 | S2 | C25 | H18 | 171.0° | 65.5° |
| O12 | S2 | C25 | H19 | 69.1° | 174.5° |
| N4 | C11 | C12 | H6 | 116.5° | 120.0° |
| N4 | C11 | C12 | C13 | 60.7° | 0.0° |
| N4 | C11 | C9 | H4 | 101.3° | 60.0° |
| N4 | C11 | C12 | H7 | 119.3° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C9 | H4 | 27.9° | 60.0° |
| C11 | C12 | C13 | H9 | 180.0° | 0.1° |
| C11 | C12 | C13 | H10 | 0.0° | 180.0° |
| C12 | C11 | N4 | H26 | 58.8° | 95.0° |
| N8 | C16 | C17 | C18 | 116.5° | 0.3° |
| N8 | C16 | C17 | N9 | 63.8° | 180.0° |
| C16 | C17 | C18 | N9 | 179.7° | 179.7° |
| C16 | C17 | C18 | C19 | 179.8° | 179.7° |
| C16 | C17 | N9 | C21 | 179.9° | 180.0° |
| C16 | C17 | C18 | H23 | 58.6° | 58.5° |
| C16 | C17 | C18 | H24 | 58.3° | 57.9° |
| C17 | C18 | C19 | H23 | 121.6° | 121.4° |
| C17 | C18 | C19 | H24 | 121.6° | 122.1° |
| C17 | C18 | C19 | O9 | 179.9° | 179.8° |
| C17 | C18 | C19 | C20 | 0.0° | 0.5° |
| C18 | C17 | N9 | C21 | 0.1° | 0.3° |
| C17 | C18 | H23 | H24 | 115.0° | 116.6° |
| C18 | C19 | O9 | C20 | 179.9° | 179.7° |
| C19 | C18 | C17 | N9 | 0.1° | 0.5° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | O10 | 180.0° | 179.7° |
| C19 | C18 | H23 | H24 | 115.0° | 117.0° |
| S2 | C24 | H15 | H16 | 117.7° | 120.0° |
| C24 | S2 | C25 | H17 | 64.6° | 60.0° |
| C24 | S2 | C25 | H18 | 55.4° | 180.0° |
| C24 | S2 | C25 | H19 | 175.4° | 59.9° |
| S2 | C24 | C23 | H20 | 51.4° | 60.0° |
| S2 | C24 | C23 | H21 | 67.9° | 60.0° |
| O9 | C19 | C20 | C21 | 180.0° | 180.0° |
| O9 | C19 | C20 | O10 | 0.1° | 0.0° |
| O9 | C19 | C18 | H23 | 58.3° | 58.3° |
| O9 | C19 | C18 | H24 | 58.5° | 58.1° |
| C25 | S2 | C24 | H15 | 72.9° | 60.0° |
| C25 | S2 | C24 | H16 | 45.6° | 60.0° |
| S2 | C25 | H17 | H18 | 120.0° | 120.0° |
| S2 | C25 | H17 | H19 | 120.0° | 120.0° |
| S2 | C25 | H18 | H19 | 120.0° | 120.1° |
| C17 | N9 | C21 | C20 | 0.0° | 0.0° |
| C17 | N9 | C21 | H12 | 179.9° | 179.9° |
| N9 | C17 | C18 | H23 | 121.6° | 121.8° |
| N9 | C17 | C18 | H24 | 121.5° | 121.8° |
| C19 | C20 | C21 | N9 | 0.1° | 0.1° |
| C19 | C20 | C21 | O10 | 179.9° | 180.0° |
| C19 | C20 | C21 | H12 | 180.0° | 179.9° |
| C19 | C20 | O10 | H22 | 0.1° | 180.0° |
| C20 | C19 | C18 | H23 | 121.6° | 122.0° |
| C20 | C19 | C18 | H24 | 121.6° | 121.6° |
| C13 | C12 | C11 | H6 | 177.2° | 120.0° |
| C12 | C13 | H9 | H10 | 180.0° | 179.9° |
| N9 | C21 | C20 | H12 | 180.0° | 179.9° |
| N9 | C21 | C20 | O10 | 180.0° | 179.9° |
| C21 | C20 | O10 | H22 | 180.0° | 0.0° |
| O10 | C20 | C21 | H12 | 0.0° | 0.0° |
| H1 | C2 | H2 | H3 | 120.0° | 120.1° |
| H4 | C9 | C10 | H5 | 28.4° | 59.9° |
| H4 | C9 | C11 | H6 | 143.4° | 180.0° |
| H4 | C9 | N3 | H27 | 162.6° | 145.0° |
| H6 | C11 | C12 | H7 | 2.8° | 60.0° |
| H6 | C11 | N4 | H26 | 174.9° | 145.0° |
| H7 | C12 | C13 | H9 | 0.0° | 179.9° |
| H7 | C12 | C13 | H10 | 180.0° | 0.1° |
| H13 | C22 | C23 | H20 | 60.0° | 60.0° |
| H13 | C22 | C23 | H21 | 59.4° | 180.0° |
| H14 | C22 | C23 | H20 | 58.7° | 180.0° |
| H14 | C22 | C23 | H21 | 178.0° | 60.0° |
| H15 | C24 | C23 | H20 | 172.1° | 60.0° |
| H15 | C24 | C23 | H21 | 52.8° | 180.0° |
| H16 | C24 | C23 | H20 | 69.4° | 180.0° |
| H16 | C24 | C23 | H21 | 171.3° | 60.0° |
| H17 | C25 | H18 | H19 | 120.0° | 119.9° |
| H29 | C | H30 | H31 | 119.9° | 120.0° |
