79K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | doub | 1.22Å | 1.25Å | |
| C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| CL1 | C18 | sing | 1.74Å | 1.83Å | |
| C25 | N26 | sing | 1.32Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | C23 | sing | 1.48Å | 1.53Å | |
| C21 | C20 | sing | 1.47Å | 1.55Å | |
| C23 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| N26 | O29 | sing | 1.42Å | 1.17Å | |
| N26 | C27 | doub | 1.32Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.48Å | |
| N14 | S11 | sing | 1.66Å | 1.73Å | |
| C03 | C02 | sing | 1.53Å | 1.51Å | |
| S11 | C08 | sing | 1.76Å | 1.88Å | |
| S11 | O13 | doub | 1.42Å | 1.41Å | |
| S11 | O12 | doub | 1.42Å | 1.40Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C02 | sing | 1.51Å | 1.55Å | |
| C02 | C04 | sing | 1.53Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | C23 | 118.0° | 120.0° |
| O22 | C21 | C20 | 116.0° | 120.0° |
| C25 | C24 | C23 | 125.8° | 119.0° |
| C24 | C25 | N26 | 122.7° | 120.9° |
| C25 | C24 | H17 | 117.1° | 120.5° |
| C24 | C25 | H18 | 118.6° | 119.6° |
| C24 | C23 | C21 | 127.7° | 120.9° |
| C24 | C23 | C28 | 110.5° | 118.2° |
| C23 | C24 | H17 | 117.1° | 120.5° |
| CL1 | C18 | C19 | 120.6° | 119.9° |
| CL1 | C18 | C17 | 119.2° | 119.8° |
| C25 | N26 | O29 | 123.8° | 118.9° |
| C25 | N26 | C27 | 112.5° | 122.1° |
| N26 | C25 | H18 | 118.6° | 119.5° |
| C18 | C19 | C20 | 122.6° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.3° |
| C18 | C19 | H16 | 118.7° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.2° |
| C19 | C20 | C15 | 117.8° | 119.6° |
| C20 | C19 | H16 | 118.7° | 120.0° |
| C23 | C21 | C20 | 126.0° | 120.0° |
| C21 | C23 | C28 | 121.8° | 120.9° |
| C21 | C20 | C15 | 122.3° | 120.2° |
| C23 | C28 | C27 | 124.9° | 118.9° |
| C23 | C28 | H20 | 117.6° | 120.5° |
| O29 | N26 | C27 | 123.7° | 119.0° |
| N26 | C27 | C28 | 123.6° | 120.9° |
| N26 | C27 | H19 | 118.2° | 119.5° |
| C18 | C17 | C16 | 118.0° | 120.4° |
| C18 | C17 | H15 | 121.0° | 119.8° |
| C20 | C15 | C16 | 118.2° | 119.6° |
| C20 | C15 | N14 | 123.0° | 120.2° |
| C28 | C27 | H19 | 118.2° | 119.5° |
| C27 | C28 | H20 | 117.5° | 120.5° |
| C17 | C16 | C15 | 123.2° | 120.1° |
| C17 | C16 | H14 | 118.4° | 120.0° |
| C16 | C17 | H15 | 121.0° | 119.8° |
| C16 | C15 | N14 | 118.8° | 120.2° |
| C15 | C16 | H14 | 118.4° | 119.9° |
| C15 | N14 | S11 | 129.4° | 120.0° |
| C15 | N14 | H21 | 104.3° | 120.0° |
| N14 | S11 | C08 | 106.2° | 107.2° |
| N14 | S11 | O13 | 108.0° | 106.4° |
| N14 | S11 | O12 | 105.7° | 106.4° |
| S11 | N14 | H21 | 104.3° | 120.0° |
| C03 | C02 | C01 | 106.9° | 109.5° |
| C03 | C02 | C05 | 112.6° | 109.5° |
| C03 | C02 | C04 | 106.7° | 109.4° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C08 | S11 | O13 | 110.7° | 106.4° |
| C08 | S11 | O12 | 111.9° | 106.4° |
| S11 | C08 | C09 | 124.0° | 120.0° |
| S11 | C08 | C07 | 123.4° | 120.0° |
| O13 | S11 | O12 | 113.8° | 123.2° |
| C08 | C09 | C10 | 123.9° | 120.0° |
| C09 | C08 | C07 | 112.6° | 120.0° |
| C08 | C09 | H12 | 118.0° | 120.0° |
| C09 | C10 | C05 | 122.0° | 120.0° |
| C10 | C09 | H12 | 118.1° | 120.0° |
| C09 | C10 | H13 | 119.0° | 120.0° |
| C08 | C07 | C06 | 124.3° | 120.0° |
| C08 | C07 | H11 | 117.8° | 120.0° |
| C10 | C05 | C06 | 115.3° | 120.0° |
| C10 | C05 | C02 | 122.8° | 120.0° |
| C05 | C10 | H13 | 119.0° | 120.0° |
| C07 | C06 | C05 | 121.7° | 120.0° |
| C07 | C06 | H10 | 119.1° | 119.9° |
| C06 | C07 | H11 | 117.8° | 120.0° |
| C01 | C02 | C05 | 112.1° | 109.5° |
| C01 | C02 | C04 | 107.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C06 | C05 | C02 | 121.8° | 120.0° |
| C05 | C06 | H10 | 119.1° | 120.0° |
| C05 | C02 | C04 | 110.8° | 109.5° |
| C02 | C04 | H7 | 109.5° | 109.4° |
| C02 | C04 | H8 | 109.4° | 109.5° |
| C02 | C04 | H9 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H4 | C03 | H6 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.4° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C23 | C24 | 5.9° | 4.5° |
| O22 | C21 | C20 | C19 | 64.4° | 76.1° |
| O22 | C21 | C23 | C20 | 179.1° | 180.0° |
| O22 | C21 | C23 | C28 | 173.8° | 175.8° |
| O22 | C21 | C20 | C15 | 116.1° | 103.2° |
| C25 | C24 | C23 | H17 | 180.0° | 179.9° |
| C24 | C25 | N26 | H18 | 180.0° | 179.9° |
| C25 | C24 | C23 | C21 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 0.3° | 0.3° |
| C24 | C25 | N26 | O29 | 179.9° | 180.0° |
| C24 | C25 | N26 | C27 | 0.2° | 0.3° |
| C23 | C24 | C25 | N26 | 0.3° | 0.1° |
| C24 | C23 | C21 | C28 | 179.7° | 179.7° |
| C24 | C23 | C21 | C20 | 175.0° | 175.4° |
| C24 | C23 | C28 | C27 | 0.1° | 0.3° |
| C23 | C24 | C25 | H18 | 179.7° | 180.0° |
| C24 | C23 | C28 | H20 | 179.9° | 179.7° |
| CL1 | C18 | C19 | C17 | 179.9° | 180.0° |
| CL1 | C18 | C19 | C20 | 179.9° | 179.7° |
| CL1 | C18 | C17 | C16 | 180.0° | 179.9° |
| CL1 | C18 | C17 | H15 | 0.1° | 0.1° |
| CL1 | C18 | C19 | H16 | 0.1° | 0.1° |
| C25 | N26 | O29 | C27 | 179.9° | 179.8° |
| C25 | N26 | C27 | C28 | 0.1° | 0.3° |
| N26 | C25 | C24 | H17 | 179.7° | 180.0° |
| C25 | N26 | C27 | H19 | 179.9° | 179.7° |
| C18 | C19 | C20 | H16 | 180.0° | 179.6° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C18 | C19 | C20 | C15 | 0.4° | 0.7° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | C23 | 116.5° | 103.9° |
| C19 | C20 | C21 | C15 | 179.4° | 179.3° |
| C20 | C19 | C18 | C17 | 0.2° | 0.3° |
| C19 | C20 | C15 | C16 | 0.4° | 0.6° |
| C19 | C20 | C15 | N14 | 179.9° | 179.7° |
| C23 | C21 | C20 | C15 | 62.9° | 76.8° |
| C21 | C23 | C28 | C27 | 179.9° | 180.0° |
| C21 | C23 | C24 | H17 | 0.0° | 0.1° |
| C21 | C23 | C28 | H20 | 0.1° | 0.0° |
| C20 | C21 | C23 | C28 | 5.3° | 4.2° |
| C21 | C20 | C15 | C16 | 179.9° | 180.0° |
| C21 | C20 | C15 | N14 | 0.6° | 0.4° |
| C21 | C20 | C19 | H16 | 0.2° | 0.4° |
| C23 | C28 | C27 | N26 | 0.1° | 0.0° |
| C23 | C28 | C27 | H20 | 180.0° | 180.0° |
| C28 | C23 | C24 | H17 | 179.7° | 179.8° |
| C23 | C28 | C27 | H19 | 179.9° | 180.0° |
| O29 | N26 | C27 | C28 | 180.0° | 179.9° |
| O29 | N26 | C25 | H18 | 0.1° | 0.1° |
| O29 | N26 | C27 | H19 | 0.0° | 0.1° |
| N26 | C27 | C28 | H19 | 180.0° | 180.0° |
| C27 | N26 | C25 | H18 | 179.8° | 179.7° |
| N26 | C27 | C28 | H20 | 179.9° | 180.0° |
| C18 | C17 | C16 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C16 | H14 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 179.8° | 179.9° |
| C20 | C15 | C16 | C17 | 0.3° | 0.3° |
| C20 | C15 | C16 | N14 | 179.5° | 179.7° |
| C20 | C15 | N14 | S11 | 167.1° | 144.6° |
| C20 | C15 | C16 | H14 | 179.7° | 179.6° |
| C15 | C20 | C19 | H16 | 179.6° | 179.7° |
| C20 | C15 | N14 | H21 | 70.3° | 35.3° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | N14 | 179.8° | 179.9° |
| C16 | C15 | N14 | S11 | 13.4° | 35.7° |
| C15 | C16 | C17 | H15 | 179.9° | 179.9° |
| C16 | C15 | N14 | H21 | 109.2° | 144.4° |
| C15 | N14 | S11 | H21 | 122.6° | 179.9° |
| C15 | N14 | S11 | C08 | 77.1° | 60.0° |
| C15 | N14 | S11 | O13 | 164.1° | 173.6° |
| C15 | N14 | S11 | O12 | 41.9° | 53.5° |
| N14 | C15 | C16 | H14 | 0.1° | 0.0° |
| N14 | S11 | C08 | O13 | 117.0° | 113.6° |
| N14 | S11 | C08 | O12 | 114.9° | 113.5° |
| N14 | S11 | O13 | O12 | 117.1° | 122.9° |
| N14 | S11 | C08 | C09 | 87.5° | 90.0° |
| N14 | S11 | C08 | C07 | 92.9° | 90.0° |
| C03 | C02 | C05 | C10 | 128.2° | 119.7° |
| C03 | C02 | C01 | C05 | 123.9° | 120.0° |
| C03 | C02 | C01 | C04 | 114.2° | 120.0° |
| C03 | C02 | C05 | C06 | 52.1° | 60.0° |
| C03 | C02 | C05 | C04 | 119.4° | 119.9° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C03 | C02 | C04 | H7 | 180.0° | 180.0° |
| C03 | C02 | C04 | H8 | 60.0° | 60.0° |
| C03 | C02 | C04 | H9 | 60.0° | 60.1° |
| C08 | S11 | O13 | O12 | 127.0° | 123.0° |
| S11 | C08 | C09 | C07 | 179.6° | 180.0° |
| S11 | C08 | C09 | C10 | 179.8° | 179.8° |
| S11 | C08 | C07 | C06 | 179.8° | 179.9° |
| S11 | C08 | C07 | H11 | 0.2° | 0.1° |
| S11 | C08 | C09 | H12 | 0.2° | 0.1° |
| C08 | S11 | N14 | H21 | 160.3° | 119.9° |
| O13 | S11 | C08 | C09 | 29.5° | 156.4° |
| O13 | S11 | C08 | C07 | 150.0° | 23.5° |
| O13 | S11 | N14 | H21 | 41.5° | 6.3° |
| O12 | S11 | C08 | C09 | 157.6° | 23.5° |
| O12 | S11 | C08 | C07 | 21.9° | 156.5° |
| O12 | S11 | N14 | H21 | 80.7° | 126.6° |
| C08 | C09 | C10 | H12 | 180.0° | 179.7° |
| C08 | C09 | C10 | C05 | 0.1° | 0.5° |
| C09 | C08 | C07 | C06 | 0.3° | 0.0° |
| C09 | C08 | C07 | H11 | 179.8° | 180.0° |
| C08 | C09 | C10 | H13 | 179.9° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.3° |
| C09 | C10 | C05 | H13 | 180.0° | 179.5° |
| C09 | C10 | C05 | C06 | 0.3° | 0.5° |
| C09 | C10 | C05 | C02 | 179.9° | 179.7° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | H10 | 179.9° | 180.0° |
| C07 | C08 | C09 | H12 | 179.8° | 180.0° |
| C10 | C05 | C06 | C07 | 0.2° | 0.3° |
| C10 | C05 | C02 | C01 | 7.6° | 120.2° |
| C10 | C05 | C06 | C02 | 179.6° | 179.8° |
| C10 | C05 | C02 | C04 | 112.3° | 0.2° |
| C10 | C05 | C06 | H10 | 179.8° | 179.7° |
| C05 | C10 | C09 | H12 | 180.0° | 179.7° |
| C07 | C06 | C05 | H10 | 180.0° | 180.0° |
| C07 | C06 | C05 | C02 | 179.8° | 180.0° |
| C01 | C02 | C05 | C06 | 172.8° | 60.0° |
| C01 | C02 | C05 | C04 | 120.0° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | C03 | H4 | 180.0° | 60.0° |
| C01 | C02 | C03 | H5 | 60.0° | 180.0° |
| C01 | C02 | C03 | H6 | 60.0° | 60.0° |
| C01 | C02 | C04 | H7 | 65.6° | 60.0° |
| C01 | C02 | C04 | H8 | 54.4° | 179.9° |
| C01 | C02 | C04 | H9 | 174.4° | 60.0° |
| C06 | C05 | C02 | C04 | 67.3° | 180.0° |
| C05 | C06 | C07 | H11 | 180.0° | 180.0° |
| C06 | C05 | C10 | H13 | 179.7° | 180.0° |
| C05 | C02 | C01 | H1 | 56.2° | 180.0° |
| C05 | C02 | C01 | H2 | 63.9° | 60.0° |
| C05 | C02 | C01 | H3 | 176.1° | 60.0° |
| C05 | C02 | C03 | H4 | 56.4° | 180.0° |
| C05 | C02 | C03 | H5 | 176.5° | 60.0° |
| C05 | C02 | C03 | H6 | 63.5° | 60.0° |
| C05 | C02 | C04 | H7 | 57.1° | 60.0° |
| C05 | C02 | C04 | H8 | 177.1° | 59.9° |
| C05 | C02 | C04 | H9 | 62.9° | 180.0° |
| C02 | C05 | C06 | H10 | 0.2° | 0.0° |
| C02 | C05 | C10 | H13 | 0.1° | 0.2° |
| C04 | C02 | C01 | H1 | 65.7° | 60.0° |
| C04 | C02 | C01 | H2 | 174.2° | 179.9° |
| C04 | C02 | C01 | H3 | 54.2° | 60.0° |
| C04 | C02 | C03 | H4 | 65.3° | 60.0° |
| C04 | C02 | C03 | H5 | 54.7° | 60.0° |
| C04 | C02 | C03 | H6 | 174.7° | 180.0° |
| C02 | C04 | H7 | H8 | 120.0° | 120.0° |
| C02 | C04 | H7 | H9 | 120.0° | 119.9° |
| C02 | C04 | H8 | H9 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 119.9° | 120.0° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H11 | 0.1° | 0.0° |
| H12 | C09 | C10 | H13 | 0.0° | 0.3° |
| H14 | C16 | C17 | H15 | 0.1° | 0.2° |
| H17 | C24 | C25 | H18 | 0.3° | 0.1° |
| H19 | C27 | C28 | H20 | 0.1° | 0.0° |
