8YB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL3 | C34 | sing | 1.74Å | 1.74Å | |
| C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C30 | doub | 1.39Å | 1.37Å | Aromatic |
| O4 | S3 | doub | 1.42Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | S3 | sing | 1.81Å | 1.78Å | |
| C31 | C30 | sing | 1.40Å | 1.38Å | Aromatic |
| C30 | C18 | sing | 1.48Å | 1.43Å | |
| C28 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | CL2 | sing | 1.74Å | 1.74Å | |
| S3 | O5 | doub | 1.42Å | 1.45Å | |
| S3 | C6 | sing | 1.76Å | 1.78Å | |
| C23 | C21 | sing | 1.48Å | 1.45Å | |
| C11 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N17 | C16 | doub | 1.30Å | 1.31Å | Aromatic |
| C21 | C19 | sing | 1.42Å | 1.40Å | |
| C21 | O22 | doub | 1.22Å | 1.21Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | S20 | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | N15 | sing | 1.38Å | 1.37Å | |
| C16 | S20 | sing | 1.71Å | 1.72Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N15 | C13 | sing | 1.35Å | 1.37Å | |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C13 | O14 | doub | 1.21Å | 1.20Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | 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 | |
| C35 | H17 | sing | 1.08Å | 1.08Å | |
| N15 | H18 | sing | 0.97Å | 1.00Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL3 | C34 | C33 | 123.6° | 119.9° |
| CL3 | C34 | C35 | 117.0° | 119.9° |
| C34 | C33 | C32 | 120.5° | 120.3° |
| C33 | C34 | C35 | 119.4° | 120.1° |
| C34 | C33 | H16 | 119.8° | 119.9° |
| C33 | C32 | C31 | 119.5° | 120.1° |
| C33 | C32 | H15 | 120.2° | 119.9° |
| C32 | C33 | H16 | 119.7° | 119.9° |
| C34 | C35 | C30 | 120.5° | 119.8° |
| C34 | C35 | H17 | 119.7° | 120.1° |
| C25 | C26 | C27 | 122.5° | 120.4° |
| C26 | C25 | C24 | 118.9° | 120.1° |
| C26 | C25 | H19 | 120.5° | 119.9° |
| C25 | C26 | H20 | 118.8° | 119.9° |
| C26 | C27 | C28 | 119.1° | 120.1° |
| C26 | C27 | H13 | 120.4° | 120.0° |
| C27 | C26 | H20 | 118.7° | 119.8° |
| C25 | C24 | C23 | 118.7° | 119.9° |
| C25 | C24 | H12 | 120.7° | 120.0° |
| C24 | C25 | H19 | 120.5° | 119.9° |
| C32 | C31 | C30 | 120.1° | 119.9° |
| C32 | C31 | H14 | 119.9° | 120.1° |
| C31 | C32 | H15 | 120.3° | 119.9° |
| C27 | C28 | C23 | 117.9° | 119.8° |
| C27 | C28 | CL2 | 118.1° | 120.0° |
| C28 | C27 | H13 | 120.5° | 120.0° |
| C35 | C30 | C31 | 119.9° | 119.7° |
| C35 | C30 | C18 | 115.3° | 120.2° |
| C30 | C35 | H17 | 119.8° | 120.1° |
| O4 | S3 | C2 | 110.8° | 110.5° |
| O4 | S3 | O5 | 119.4° | 121.1° |
| O4 | S3 | C6 | 107.4° | 104.3° |
| C1 | C2 | S3 | 112.0° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| C1 | C2 | H5 | 108.8° | 109.5° |
| C24 | C23 | C28 | 122.9° | 119.7° |
| C24 | C23 | C21 | 115.6° | 120.2° |
| C23 | C24 | H12 | 120.7° | 120.1° |
| C2 | S3 | O5 | 106.7° | 110.5° |
| C2 | S3 | C6 | 105.6° | 104.4° |
| S3 | C2 | H4 | 108.8° | 109.5° |
| S3 | C2 | H5 | 108.8° | 109.4° |
| C31 | C30 | C18 | 124.8° | 120.1° |
| C30 | C31 | H14 | 119.9° | 120.0° |
| C30 | C18 | N17 | 120.3° | 123.3° |
| C30 | C18 | C19 | 125.1° | 123.2° |
| C23 | C28 | CL2 | 124.0° | 120.1° |
| C28 | C23 | C21 | 121.5° | 120.1° |
| O5 | S3 | C6 | 106.1° | 104.3° |
| S3 | C6 | C11 | 119.6° | 120.0° |
| S3 | C6 | C7 | 119.3° | 120.0° |
| C23 | C21 | C19 | 115.1° | 120.0° |
| C23 | C21 | O22 | 121.7° | 120.1° |
| C6 | C11 | C10 | 119.4° | 120.0° |
| C11 | C6 | C7 | 121.1° | 120.0° |
| C6 | C11 | H9 | 120.3° | 120.0° |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C11 | C10 | H8 | 120.3° | 120.0° |
| C10 | C11 | H9 | 120.3° | 120.0° |
| N17 | C18 | C19 | 114.4° | 113.5° |
| C18 | N17 | C16 | 110.1° | 117.3° |
| C18 | C19 | C21 | 134.1° | 126.2° |
| C18 | C19 | S20 | 111.1° | 107.7° |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C6 | C7 | H6 | 120.1° | 120.0° |
| N17 | C16 | N15 | 123.1° | 124.6° |
| N17 | C16 | S20 | 116.0° | 110.9° |
| C19 | C21 | O22 | 122.9° | 120.0° |
| C21 | C19 | S20 | 114.7° | 126.1° |
| C10 | C9 | C8 | 121.1° | 120.0° |
| C10 | C9 | C12 | 120.3° | 120.0° |
| C9 | C10 | H8 | 120.3° | 120.0° |
| C19 | S20 | C16 | 88.3° | 90.6° |
| N15 | C16 | S20 | 120.9° | 124.5° |
| C16 | N15 | C13 | 122.6° | 120.0° |
| C16 | N15 | H18 | 118.7° | 119.9° |
| C7 | C8 | C9 | 119.1° | 120.0° |
| C8 | C7 | H6 | 120.1° | 120.0° |
| C7 | C8 | H7 | 120.4° | 120.1° |
| N15 | C13 | C12 | 113.6° | 120.0° |
| N15 | C13 | O14 | 128.2° | 120.0° |
| C13 | N15 | H18 | 118.7° | 120.1° |
| C8 | C9 | C12 | 118.6° | 120.0° |
| C9 | C8 | H7 | 120.4° | 120.0° |
| C9 | C12 | C13 | 105.8° | 109.5° |
| C9 | C12 | H10 | 110.4° | 109.4° |
| C9 | C12 | H11 | 110.4° | 109.5° |
| C12 | C13 | O14 | 118.1° | 120.0° |
| C13 | C12 | H10 | 110.4° | 109.5° |
| C13 | C12 | H11 | 110.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL3 | C34 | C33 | C35 | 179.4° | 179.7° |
| CL3 | C34 | C33 | C32 | 177.2° | 180.0° |
| CL3 | C34 | C35 | C30 | 178.0° | 179.7° |
| CL3 | C34 | C33 | H16 | 2.7° | 0.3° |
| CL3 | C34 | C35 | H17 | 2.0° | 0.3° |
| C34 | C33 | C32 | H16 | 180.0° | 179.7° |
| C34 | C33 | C32 | C31 | 0.8° | 0.0° |
| C33 | C34 | C35 | C30 | 1.5° | 0.6° |
| C34 | C33 | C32 | H15 | 179.2° | 180.0° |
| C33 | C34 | C35 | H17 | 178.5° | 180.0° |
| C32 | C33 | C34 | C35 | 2.2° | 0.3° |
| C33 | C32 | C31 | H15 | 180.0° | 180.0° |
| C33 | C32 | C31 | C30 | 1.4° | 0.0° |
| C33 | C32 | C31 | H14 | 178.6° | 180.0° |
| C34 | C35 | C30 | H17 | 180.0° | 179.4° |
| C34 | C35 | C30 | C31 | 0.6° | 0.6° |
| C34 | C35 | C30 | C18 | 177.9° | 179.8° |
| C35 | C34 | C33 | H16 | 177.8° | 180.0° |
| C25 | C26 | C27 | H20 | 180.0° | 180.0° |
| C26 | C25 | C24 | H19 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.3° |
| C26 | C25 | C24 | C23 | 0.9° | 0.0° |
| C26 | C25 | C24 | H12 | 179.1° | 179.7° |
| C25 | C26 | C27 | H13 | 180.0° | 179.8° |
| C27 | C26 | C25 | C24 | 0.9° | 0.0° |
| C26 | C27 | C28 | H13 | 180.0° | 179.5° |
| C26 | C27 | C28 | C23 | 0.8° | 0.5° |
| C26 | C27 | C28 | CL2 | 179.9° | 180.0° |
| C27 | C26 | C25 | H19 | 179.1° | 180.0° |
| C25 | C24 | C23 | H12 | 180.0° | 179.7° |
| C25 | C24 | C23 | C28 | 0.1° | 0.3° |
| C25 | C24 | C23 | C21 | 178.9° | 179.8° |
| C24 | C25 | C26 | H20 | 179.1° | 180.0° |
| C32 | C31 | C30 | C35 | 2.1° | 0.3° |
| C32 | C31 | C30 | H14 | 180.0° | 179.9° |
| C32 | C31 | C30 | C18 | 176.4° | 179.9° |
| C31 | C32 | C33 | H16 | 179.2° | 179.7° |
| C27 | C28 | C23 | C24 | 0.8° | 0.5° |
| C27 | C28 | C23 | CL2 | 179.0° | 179.5° |
| C27 | C28 | C23 | C21 | 179.7° | 179.5° |
| C28 | C27 | C26 | H20 | 180.0° | 179.8° |
| C35 | C30 | C31 | C18 | 178.4° | 179.6° |
| C35 | C30 | C18 | N17 | 40.1° | 42.0° |
| C35 | C30 | C18 | C19 | 134.5° | 137.9° |
| C35 | C30 | C31 | H14 | 177.9° | 179.7° |
| O4 | S3 | C2 | C1 | 69.2° | 68.4° |
| O4 | S3 | C2 | O5 | 131.5° | 136.8° |
| O4 | S3 | C2 | C6 | 116.0° | 111.6° |
| O4 | S3 | O5 | C6 | 121.3° | 116.8° |
| O4 | S3 | C6 | C11 | 6.7° | 26.0° |
| O4 | S3 | C6 | C7 | 172.0° | 153.4° |
| O4 | S3 | C2 | H4 | 51.2° | 171.7° |
| O4 | S3 | C2 | H5 | 170.4° | 51.6° |
| C1 | C2 | S3 | H4 | 120.4° | 120.0° |
| C1 | C2 | S3 | H5 | 120.4° | 119.9° |
| C1 | C2 | S3 | O5 | 159.3° | 68.4° |
| C1 | C2 | S3 | C6 | 46.7° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.8° | 120.0° |
| C24 | C23 | C28 | C21 | 179.0° | 179.9° |
| C24 | C23 | C28 | CL2 | 179.8° | 180.0° |
| C24 | C23 | C21 | C19 | 40.6° | 5.4° |
| C24 | C23 | C21 | O22 | 132.1° | 174.6° |
| C23 | C24 | C25 | H19 | 179.1° | 180.0° |
| C2 | S3 | O5 | C6 | 112.2° | 111.7° |
| C2 | S3 | C6 | C11 | 111.6° | 90.0° |
| C2 | S3 | C6 | C7 | 69.7° | 90.6° |
| S3 | C2 | C1 | H1 | 180.0° | 60.1° |
| S3 | C2 | C1 | H2 | 60.0° | 60.0° |
| S3 | C2 | C1 | H3 | 60.0° | 180.0° |
| S3 | C2 | H4 | H5 | 118.8° | 120.0° |
| C31 | C30 | C18 | N17 | 141.4° | 137.6° |
| C31 | C30 | C18 | C19 | 44.0° | 42.4° |
| C30 | C31 | C32 | H15 | 178.6° | 180.0° |
| C31 | C30 | C35 | H17 | 179.4° | 180.0° |
| C30 | C18 | N17 | C19 | 175.2° | 180.0° |
| C30 | C18 | N17 | C16 | 175.1° | 180.0° |
| C30 | C18 | C19 | C21 | 3.7° | 0.0° |
| C30 | C18 | C19 | S20 | 175.4° | 179.8° |
| C18 | C30 | C31 | H14 | 3.6° | 0.0° |
| C18 | C30 | C35 | H17 | 2.0° | 0.4° |
| C28 | C23 | C21 | C19 | 138.4° | 174.6° |
| C28 | C23 | C21 | O22 | 48.8° | 5.3° |
| C28 | C23 | C24 | H12 | 179.9° | 180.0° |
| C23 | C28 | C27 | H13 | 179.2° | 180.0° |
| CL2 | C28 | C23 | C21 | 1.2° | 0.1° |
| CL2 | C28 | C27 | H13 | 0.1° | 0.5° |
| O5 | S3 | C6 | C11 | 135.4° | 153.9° |
| O5 | S3 | C6 | C7 | 43.3° | 25.4° |
| O5 | S3 | C2 | H4 | 80.3° | 51.6° |
| O5 | S3 | C2 | H5 | 38.9° | 171.7° |
| S3 | C6 | C11 | C7 | 178.7° | 179.4° |
| S3 | C6 | C11 | C10 | 175.5° | 179.9° |
| S3 | C6 | C7 | C8 | 177.6° | 179.9° |
| C6 | S3 | C2 | H4 | 167.1° | 60.0° |
| C6 | S3 | C2 | H5 | 73.6° | 60.0° |
| S3 | C6 | C7 | H6 | 2.4° | 0.3° |
| S3 | C6 | C11 | H9 | 4.5° | 0.6° |
| C23 | C21 | C19 | C18 | 47.1° | 84.9° |
| C23 | C21 | C19 | O22 | 172.6° | 180.0° |
| C23 | C21 | C19 | S20 | 131.9° | 94.8° |
| C21 | C23 | C24 | H12 | 1.1° | 0.1° |
| C6 | C11 | C10 | H9 | 180.0° | 179.5° |
| C6 | C11 | C10 | C9 | 1.5° | 0.2° |
| C11 | C6 | C7 | C8 | 1.1° | 0.6° |
| C11 | C6 | C7 | H6 | 178.9° | 179.7° |
| C6 | C11 | C10 | H8 | 178.5° | 179.8° |
| C10 | C11 | C6 | C7 | 3.2° | 0.5° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 2.2° | 0.0° |
| C11 | C10 | C9 | C12 | 179.4° | 180.0° |
| N17 | C18 | C19 | C21 | 178.6° | 180.0° |
| N17 | C18 | C19 | S20 | 0.5° | 0.2° |
| C18 | N17 | C16 | N15 | 179.9° | 180.0° |
| C18 | N17 | C16 | S20 | 0.7° | 0.2° |
| C19 | C18 | N17 | C16 | 0.1° | 0.0° |
| C18 | C19 | C21 | S20 | 179.0° | 179.7° |
| C18 | C19 | C21 | O22 | 140.2° | 95.1° |
| C18 | C19 | S20 | C16 | 0.7° | 0.3° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 2.5° | 0.3° |
| C6 | C7 | C8 | H7 | 177.4° | 179.7° |
| C7 | C6 | C11 | H9 | 176.8° | 180.0° |
| N17 | C16 | S20 | C19 | 0.9° | 0.3° |
| N17 | C16 | N15 | S20 | 179.3° | 179.8° |
| N17 | C16 | N15 | C13 | 161.2° | 179.8° |
| N17 | C16 | N15 | H18 | 18.8° | 0.2° |
| C21 | C19 | S20 | C16 | 178.5° | 180.0° |
| O22 | C21 | C19 | S20 | 40.7° | 85.2° |
| C10 | C9 | C8 | C7 | 4.2° | 0.0° |
| C10 | C9 | C8 | C12 | 177.3° | 180.0° |
| C10 | C9 | C12 | C13 | 77.1° | 89.9° |
| C10 | C9 | C8 | H7 | 175.8° | 180.0° |
| C9 | C10 | C11 | H9 | 178.5° | 179.7° |
| C10 | C9 | C12 | H10 | 42.3° | 30.0° |
| C10 | C9 | C12 | H11 | 163.5° | 150.0° |
| C19 | S20 | C16 | N15 | 179.8° | 179.9° |
| C16 | N15 | C13 | H18 | 180.0° | 179.9° |
| C16 | N15 | C13 | C12 | 171.4° | 179.9° |
| C16 | N15 | C13 | O14 | 11.3° | 0.0° |
| S20 | C16 | N15 | C13 | 19.4° | 0.1° |
| S20 | C16 | N15 | H18 | 160.6° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 178.5° | 180.0° |
| N15 | C13 | C12 | C9 | 98.0° | 180.0° |
| N15 | C13 | C12 | O14 | 177.5° | 179.9° |
| N15 | C13 | C12 | H10 | 21.4° | 60.0° |
| N15 | C13 | C12 | H11 | 142.7° | 60.0° |
| C8 | C9 | C12 | C13 | 100.2° | 90.0° |
| C9 | C8 | C7 | H6 | 177.4° | 179.9° |
| C8 | C9 | C10 | H8 | 177.8° | 180.0° |
| C8 | C9 | C12 | H10 | 140.4° | 150.0° |
| C8 | C9 | C12 | H11 | 19.2° | 30.0° |
| C9 | C12 | C13 | H10 | 119.4° | 120.0° |
| C9 | C12 | C13 | H11 | 119.4° | 120.0° |
| C9 | C12 | C13 | O14 | 84.5° | 0.1° |
| C12 | C9 | C8 | H7 | 1.5° | 0.0° |
| C12 | C9 | C10 | H8 | 0.6° | 0.1° |
| C9 | C12 | H10 | H11 | 121.7° | 120.0° |
| C13 | C12 | H10 | H11 | 121.7° | 120.0° |
| C12 | C13 | N15 | H18 | 8.6° | 0.0° |
| O14 | C13 | C12 | H10 | 156.1° | 120.0° |
| O14 | C13 | C12 | H11 | 34.9° | 120.0° |
| O14 | C13 | N15 | H18 | 168.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.6° | 59.9° |
| H1 | C1 | C2 | H5 | 59.6° | 180.0° |
| H2 | C1 | C2 | H4 | 60.4° | 180.0° |
| H2 | C1 | C2 | H5 | 179.7° | 59.9° |
| H3 | C1 | C2 | H4 | 179.6° | 60.0° |
| H3 | C1 | C2 | H5 | 60.4° | 60.1° |
| H6 | C7 | C8 | H7 | 2.6° | 0.1° |
| H8 | C10 | C11 | H9 | 1.5° | 0.3° |
| H12 | C24 | C25 | H19 | 0.9° | 0.3° |
| H13 | C27 | C26 | H20 | 0.0° | 0.3° |
| H14 | C31 | C32 | H15 | 1.4° | 0.0° |
| H15 | C32 | C33 | H16 | 0.8° | 0.3° |
| H19 | C25 | C26 | H20 | 0.9° | 0.1° |
