Z5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S16 | C17 | sing | 1.76Å | 1.76Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.74Å | Aromatic |
| C17 | C13 | doub | 1.35Å | 1.42Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.26Å | |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.43Å | |
| C13 | N14 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | O23 | sing | 1.35Å | 1.25Å | |
| C21 | C20 | sing | 1.42Å | 1.52Å | |
| C15 | N14 | doub | 1.30Å | 1.33Å | Aromatic |
| C15 | N18 | sing | 1.39Å | 1.45Å | |
| N19 | C20 | doub | 1.30Å | 1.25Å | |
| N19 | N18 | sing | 1.40Å | 1.41Å | |
| C12 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C24 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | sing | 1.48Å | 1.39Å | |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| O28 | N27 | doub | 1.22Å | 1.17Å | |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| N27 | C26 | sing | 1.48Å | 1.45Å | |
| N27 | O29 | sing | 1.22Å | 1.41Å | |
| C26 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.37Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | S16 | C15 | 92.1° | 90.0° |
| S16 | C17 | C13 | 107.4° | 108.2° |
| S16 | C17 | H2 | 126.3° | 125.9° |
| S16 | C15 | N14 | 109.8° | 109.4° |
| S16 | C15 | N18 | 123.6° | 125.3° |
| C17 | C13 | C12 | 125.0° | 122.3° |
| C17 | C13 | N14 | 113.6° | 115.3° |
| C13 | C17 | H2 | 126.3° | 125.9° |
| O22 | C21 | O23 | 120.8° | 120.0° |
| O22 | C21 | C20 | 119.3° | 120.0° |
| C10 | C11 | C12 | 122.1° | 120.0° |
| C11 | C10 | C07 | 119.7° | 120.0° |
| C11 | C10 | H1 | 120.1° | 119.9° |
| C10 | C11 | H12 | 119.0° | 120.0° |
| C11 | C12 | C13 | 123.8° | 120.0° |
| C11 | C12 | C09 | 116.5° | 120.0° |
| C12 | C11 | H12 | 118.9° | 120.1° |
| C10 | C07 | C06 | 123.4° | 120.0° |
| C10 | C07 | C08 | 118.6° | 120.0° |
| C07 | C10 | H1 | 120.1° | 120.0° |
| C12 | C13 | N14 | 121.3° | 122.3° |
| C13 | C12 | C09 | 119.4° | 120.0° |
| C13 | N14 | C15 | 117.1° | 117.1° |
| O23 | C21 | C20 | 119.9° | 120.0° |
| C21 | O23 | H18 | 109.5° | 114.0° |
| C21 | C20 | N19 | 116.5° | 120.0° |
| C21 | C20 | C24 | 122.5° | 120.0° |
| N14 | C15 | N18 | 126.6° | 125.3° |
| C15 | N18 | N19 | 115.6° | 120.0° |
| C15 | N18 | H17 | 122.2° | 120.0° |
| C20 | N19 | N18 | 122.4° | 120.0° |
| N19 | C20 | C24 | 120.9° | 120.0° |
| N19 | N18 | H17 | 122.2° | 120.0° |
| C12 | C09 | C08 | 121.7° | 120.0° |
| C12 | C09 | H11 | 119.2° | 120.0° |
| C20 | C24 | C25 | 123.6° | 109.5° |
| C20 | C24 | H3 | 105.8° | 109.5° |
| C20 | C24 | H4 | 105.8° | 109.5° |
| C06 | C07 | C08 | 118.0° | 120.0° |
| C07 | C06 | C05 | 124.1° | 120.1° |
| C07 | C06 | C01 | 117.8° | 120.2° |
| C07 | C08 | C09 | 121.3° | 120.0° |
| C07 | C08 | H10 | 119.4° | 120.0° |
| C06 | C05 | C04 | 121.5° | 119.9° |
| C05 | C06 | C01 | 118.1° | 119.7° |
| C06 | C05 | H9 | 119.3° | 120.1° |
| C05 | C04 | C03 | 119.9° | 120.2° |
| C05 | C04 | H8 | 120.1° | 119.9° |
| C04 | C05 | H9 | 119.2° | 120.1° |
| C09 | C08 | H10 | 119.4° | 120.0° |
| C08 | C09 | H11 | 119.1° | 120.0° |
| C06 | C01 | C02 | 121.3° | 119.9° |
| C06 | C01 | H5 | 119.3° | 120.1° |
| C24 | C25 | C26 | 128.8° | 120.0° |
| C24 | C25 | C33 | 113.1° | 120.0° |
| C25 | C24 | H3 | 105.8° | 109.5° |
| C25 | C24 | H4 | 105.8° | 109.4° |
| C04 | C03 | C02 | 118.5° | 120.2° |
| C04 | C03 | H7 | 120.7° | 119.9° |
| C03 | C04 | H8 | 120.0° | 119.9° |
| O28 | N27 | C26 | 124.4° | 119.9° |
| O28 | N27 | O29 | 119.6° | 120.0° |
| C01 | C02 | C03 | 120.7° | 120.1° |
| C02 | C01 | H5 | 119.3° | 120.0° |
| C01 | C02 | H6 | 119.7° | 119.9° |
| C03 | C02 | H6 | 119.7° | 119.9° |
| C02 | C03 | H7 | 120.7° | 119.9° |
| C26 | C25 | C33 | 118.1° | 120.0° |
| C25 | C26 | N27 | 128.3° | 120.0° |
| C25 | C26 | C30 | 119.6° | 120.0° |
| C25 | C33 | C32 | 121.8° | 120.0° |
| C25 | C33 | H16 | 119.1° | 120.0° |
| C26 | N27 | O29 | 116.0° | 120.0° |
| N27 | C26 | C30 | 112.1° | 119.9° |
| C26 | C30 | C31 | 121.1° | 120.0° |
| C26 | C30 | H13 | 119.4° | 120.0° |
| C33 | C32 | C31 | 119.6° | 120.0° |
| C33 | C32 | H15 | 120.2° | 120.0° |
| C32 | C33 | H16 | 119.1° | 120.0° |
| C30 | C31 | C32 | 119.8° | 120.0° |
| C31 | C30 | H13 | 119.4° | 120.0° |
| C30 | C31 | H14 | 120.1° | 120.0° |
| C32 | C31 | H14 | 120.1° | 120.0° |
| C31 | C32 | H15 | 120.2° | 120.0° |
| H3 | C24 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S16 | C17 | C13 | H2 | 180.0° | 180.0° |
| S16 | C17 | C13 | C12 | 177.2° | 180.0° |
| S16 | C17 | C13 | N14 | 1.2° | 0.3° |
| C17 | S16 | C15 | N14 | 0.2° | 0.0° |
| C17 | S16 | C15 | N18 | 179.9° | 179.8° |
| C15 | S16 | C17 | C13 | 0.6° | 0.2° |
| S16 | C15 | N14 | C13 | 1.0° | 0.2° |
| S16 | C15 | N14 | N18 | 179.9° | 179.8° |
| S16 | C15 | N18 | N19 | 18.0° | 0.2° |
| C15 | S16 | C17 | H2 | 179.4° | 179.9° |
| S16 | C15 | N18 | H17 | 162.0° | 179.8° |
| C17 | C13 | C12 | C11 | 11.9° | 179.7° |
| C17 | C13 | C12 | N14 | 175.7° | 179.7° |
| C17 | C13 | N14 | C15 | 1.5° | 0.3° |
| C17 | C13 | C12 | C09 | 173.9° | 0.8° |
| O22 | C21 | O23 | C20 | 179.9° | 180.0° |
| O22 | C21 | C20 | N19 | 5.0° | 174.9° |
| O22 | C21 | C20 | C24 | 173.0° | 5.1° |
| O22 | C21 | O23 | H18 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.5° |
| C11 | C10 | C07 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 178.2° | 180.0° |
| C10 | C11 | C12 | C09 | 3.8° | 0.5° |
| C11 | C10 | C07 | C06 | 177.2° | 179.7° |
| C11 | C10 | C07 | C08 | 0.0° | 0.2° |
| C12 | C11 | C10 | C07 | 2.7° | 0.5° |
| C11 | C12 | C13 | C09 | 174.2° | 179.5° |
| C11 | C12 | C13 | N14 | 163.8° | 0.0° |
| C11 | C12 | C09 | C08 | 2.4° | 0.3° |
| C12 | C11 | C10 | H1 | 177.3° | 179.8° |
| C11 | C12 | C09 | H11 | 177.6° | 179.8° |
| C10 | C07 | C06 | C08 | 177.2° | 179.9° |
| C10 | C07 | C06 | C05 | 42.1° | 180.0° |
| C10 | C07 | C08 | C09 | 1.4° | 0.1° |
| C10 | C07 | C06 | C01 | 135.8° | 0.6° |
| C10 | C07 | C08 | H10 | 178.6° | 179.9° |
| C07 | C10 | C11 | H12 | 177.3° | 180.0° |
| C12 | C13 | N14 | C15 | 177.7° | 180.0° |
| C13 | C12 | C09 | C08 | 177.1° | 179.7° |
| C12 | C13 | C17 | H2 | 2.8° | 0.0° |
| C13 | C12 | C09 | H11 | 2.9° | 0.3° |
| C13 | C12 | C11 | H12 | 1.8° | 0.5° |
| C13 | N14 | C15 | N18 | 179.1° | 180.0° |
| N14 | C13 | C12 | C09 | 10.4° | 179.5° |
| N14 | C13 | C17 | H2 | 178.8° | 179.7° |
| O23 | C21 | C20 | N19 | 174.9° | 5.1° |
| O23 | C21 | C20 | C24 | 7.1° | 174.9° |
| C21 | C20 | N19 | C24 | 178.0° | 180.0° |
| C21 | C20 | N19 | N18 | 179.6° | 174.4° |
| C21 | C20 | C24 | C25 | 90.6° | 91.1° |
| C21 | C20 | C24 | H3 | 147.5° | 148.9° |
| C21 | C20 | C24 | H4 | 31.3° | 28.9° |
| C20 | C21 | O23 | H18 | 179.9° | 180.0° |
| N14 | C15 | N18 | N19 | 162.2° | 180.0° |
| N14 | C15 | N18 | H17 | 17.8° | 0.0° |
| C15 | N18 | N19 | C20 | 175.8° | 174.7° |
| C15 | N18 | N19 | H17 | 180.0° | 180.0° |
| N19 | C20 | C24 | C25 | 91.6° | 88.9° |
| N19 | C20 | C24 | H3 | 30.4° | 31.1° |
| N19 | C20 | C24 | H4 | 146.5° | 151.1° |
| C20 | N19 | N18 | H17 | 4.2° | 5.3° |
| N18 | N19 | C20 | C24 | 2.5° | 5.6° |
| C12 | C09 | C08 | C07 | 0.1° | 0.0° |
| C12 | C09 | C08 | H11 | 180.0° | 180.0° |
| C12 | C09 | C08 | H10 | 179.9° | 180.0° |
| C09 | C12 | C11 | H12 | 176.2° | 180.0° |
| C20 | C24 | C25 | H3 | 122.0° | 120.0° |
| C20 | C24 | C25 | H4 | 121.9° | 120.0° |
| C20 | C24 | C25 | C26 | 18.3° | 175.3° |
| C20 | C24 | C25 | C33 | 163.0° | 4.7° |
| C20 | C24 | H3 | H4 | 113.7° | 120.0° |
| C07 | C06 | C05 | C01 | 177.9° | 179.4° |
| C07 | C06 | C05 | C04 | 178.2° | 179.9° |
| C06 | C07 | C08 | C09 | 178.7° | 180.0° |
| C07 | C06 | C01 | C02 | 178.5° | 180.0° |
| C06 | C07 | C10 | H1 | 2.8° | 0.0° |
| C07 | C06 | C01 | H5 | 1.5° | 0.3° |
| C07 | C06 | C05 | H9 | 1.8° | 0.5° |
| C06 | C07 | C08 | H10 | 1.3° | 0.0° |
| C08 | C07 | C06 | C05 | 140.7° | 0.1° |
| C07 | C08 | C09 | H10 | 180.0° | 180.0° |
| C08 | C07 | C06 | C01 | 41.4° | 179.5° |
| C08 | C07 | C10 | H1 | 180.0° | 179.9° |
| C07 | C08 | C09 | H11 | 179.9° | 179.9° |
| C06 | C05 | C04 | H9 | 180.0° | 179.5° |
| C06 | C05 | C04 | C03 | 0.4° | 0.2° |
| C05 | C06 | C01 | C02 | 0.5° | 0.6° |
| C05 | C06 | C01 | H5 | 179.5° | 179.7° |
| C06 | C05 | C04 | H8 | 179.6° | 179.7° |
| C04 | C05 | C06 | C01 | 0.3° | 0.5° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.9° | 0.1° |
| C05 | C04 | C03 | H7 | 179.1° | 180.0° |
| C06 | C01 | C02 | H5 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.0° | 0.3° |
| C06 | C01 | C02 | H6 | 180.0° | 179.7° |
| C01 | C06 | C05 | H9 | 179.7° | 179.9° |
| C24 | C25 | C26 | C33 | 178.6° | 179.9° |
| C24 | C25 | C26 | N27 | 2.0° | 0.3° |
| C24 | C25 | C26 | C30 | 179.3° | 180.0° |
| C24 | C25 | C33 | C32 | 179.3° | 180.0° |
| C25 | C24 | H3 | H4 | 113.6° | 120.0° |
| C24 | C25 | C33 | H16 | 0.7° | 0.1° |
| C04 | C03 | C02 | C01 | 0.7° | 0.0° |
| C04 | C03 | C02 | H7 | 180.0° | 179.9° |
| C04 | C03 | C02 | H6 | 179.3° | 179.9° |
| C03 | C04 | C05 | H9 | 179.6° | 179.7° |
| O28 | N27 | C26 | C25 | 8.8° | 6.2° |
| O28 | N27 | C26 | O29 | 179.8° | 180.0° |
| O28 | N27 | C26 | C30 | 172.3° | 174.1° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C01 | C02 | C03 | H7 | 179.3° | 179.9° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | H8 | 179.1° | 180.0° |
| C25 | C26 | N27 | C30 | 178.8° | 179.7° |
| C25 | C26 | N27 | O29 | 170.9° | 173.8° |
| C26 | C25 | C33 | C32 | 0.5° | 0.1° |
| C25 | C26 | C30 | C31 | 0.3° | 0.0° |
| C26 | C25 | C24 | H3 | 103.6° | 55.4° |
| C26 | C25 | C24 | H4 | 140.3° | 64.7° |
| C25 | C26 | C30 | H13 | 179.7° | 180.0° |
| C26 | C25 | C33 | H16 | 179.6° | 180.0° |
| C33 | C25 | C26 | N27 | 179.4° | 179.7° |
| C33 | C25 | C26 | C30 | 0.6° | 0.1° |
| C25 | C33 | C32 | H16 | 180.0° | 179.9° |
| C25 | C33 | C32 | C31 | 0.1° | 0.0° |
| C33 | C25 | C24 | H3 | 75.1° | 124.7° |
| C33 | C25 | C24 | H4 | 41.0° | 115.3° |
| C25 | C33 | C32 | H15 | 179.9° | 180.0° |
| N27 | C26 | C30 | C31 | 179.2° | 179.7° |
| N27 | C26 | C30 | H13 | 0.8° | 0.3° |
| O29 | N27 | C26 | C30 | 7.9° | 5.8° |
| C26 | C30 | C31 | H13 | 180.0° | 180.0° |
| C26 | C30 | C31 | C32 | 0.3° | 0.0° |
| C26 | C30 | C31 | H14 | 179.7° | 180.0° |
| C33 | C32 | C31 | C30 | 0.5° | 0.0° |
| C33 | C32 | C31 | H15 | 180.0° | 180.0° |
| C33 | C32 | C31 | H14 | 179.5° | 180.0° |
| C30 | C31 | C32 | H14 | 180.0° | 180.0° |
| C30 | C31 | C32 | H15 | 179.5° | 180.0° |
| C32 | C31 | C30 | H13 | 179.7° | 180.0° |
| C31 | C32 | C33 | H16 | 179.9° | 180.0° |
| H1 | C10 | C11 | H12 | 2.7° | 0.3° |
| H5 | C01 | C02 | H6 | 0.0° | 0.0° |
| H6 | C02 | C03 | H7 | 0.7° | 0.0° |
| H7 | C03 | C04 | H8 | 0.9° | 0.1° |
| H8 | C04 | C05 | H9 | 0.4° | 0.2° |
| H10 | C08 | C09 | H11 | 0.1° | 0.1° |
| H13 | C30 | C31 | H14 | 0.3° | 0.0° |
| H14 | C31 | C32 | H15 | 0.5° | 0.0° |
| H15 | C32 | C33 | H16 | 0.1° | 0.1° |
