RBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.56Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C02 | C04 | sing | 1.51Å | 1.49Å | |
| C15 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C05 | N06 | sing | 1.37Å | 1.39Å | Aromatic |
| C05 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| N06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.42Å | Aromatic |
| O09 | C08 | doub | 1.22Å | 1.27Å | |
| C07 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.46Å | 1.53Å | |
| C11 | C16 | sing | 1.48Å | 1.45Å | |
| C08 | O10 | sing | 1.35Å | 1.25Å | |
| C16 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | CL1 | sing | 1.74Å | 1.77Å | |
| C25 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | S21 | sing | 1.81Å | 1.76Å | |
| O23 | S21 | doub | 1.42Å | 1.42Å | |
| S21 | O24 | doub | 1.42Å | 1.42Å | |
| S21 | C22 | sing | 1.81Å | 1.77Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.3° | 109.5° |
| C01 | C02 | C04 | 113.9° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H021 | 105.4° | 109.5° |
| C03 | C02 | C04 | 114.4° | 109.5° |
| C03 | C02 | H021 | 105.9° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C04 | C15 | 122.1° | 120.1° |
| C02 | C04 | C05 | 122.7° | 120.1° |
| C04 | C02 | H021 | 106.1° | 109.4° |
| C04 | C15 | C14 | 121.4° | 120.7° |
| C15 | C04 | C05 | 115.3° | 119.8° |
| C04 | C15 | H151 | 119.3° | 119.7° |
| C15 | C14 | C13 | 121.5° | 120.5° |
| C15 | C14 | H141 | 119.2° | 119.7° |
| C14 | C15 | H151 | 119.3° | 119.6° |
| C04 | C05 | N06 | 129.8° | 132.8° |
| C04 | C05 | C12 | 125.0° | 119.2° |
| C14 | C13 | C12 | 120.2° | 119.8° |
| C14 | C13 | H131 | 119.9° | 120.1° |
| C13 | C14 | H141 | 119.2° | 119.8° |
| N06 | C05 | C12 | 105.2° | 108.0° |
| C05 | N06 | C07 | 109.9° | 110.1° |
| C05 | N06 | H061 | 125.0° | 124.9° |
| C05 | C12 | C13 | 116.5° | 120.0° |
| C05 | C12 | C11 | 109.9° | 106.4° |
| N06 | C07 | C11 | 110.2° | 109.0° |
| N06 | C07 | C08 | 118.0° | 125.5° |
| C07 | N06 | H061 | 125.0° | 124.9° |
| C13 | C12 | C11 | 133.6° | 133.6° |
| C12 | C13 | H131 | 119.9° | 120.1° |
| C12 | C11 | C07 | 104.7° | 106.5° |
| C12 | C11 | C16 | 128.3° | 126.7° |
| O09 | C08 | C07 | 117.0° | 120.0° |
| O09 | C08 | O10 | 128.2° | 120.0° |
| C11 | C07 | C08 | 131.8° | 125.5° |
| C07 | C11 | C16 | 126.6° | 126.8° |
| C07 | C08 | O10 | 114.8° | 120.0° |
| C11 | C16 | C27 | 120.3° | 120.1° |
| C11 | C16 | C17 | 126.8° | 120.1° |
| C08 | O10 | H1 | 109.5° | 114.0° |
| C27 | C16 | C17 | 112.8° | 119.7° |
| C16 | C27 | C25 | 123.5° | 119.8° |
| C16 | C27 | H271 | 118.3° | 120.1° |
| C16 | C17 | C18 | 123.2° | 119.9° |
| C16 | C17 | H171 | 118.4° | 120.1° |
| C27 | C25 | CL1 | 116.1° | 120.0° |
| C27 | C25 | C19 | 125.4° | 120.1° |
| C25 | C27 | H271 | 118.3° | 120.1° |
| C17 | C18 | C19 | 123.3° | 120.2° |
| C18 | C17 | H171 | 118.4° | 120.0° |
| C17 | C18 | H181 | 118.3° | 120.0° |
| CL1 | C25 | C19 | 118.6° | 119.9° |
| C25 | C19 | C18 | 111.7° | 120.3° |
| C25 | C19 | C20 | 124.8° | 119.9° |
| C18 | C19 | C20 | 123.5° | 119.8° |
| C19 | C18 | H181 | 118.4° | 119.9° |
| C19 | C20 | S21 | 116.0° | 109.5° |
| C19 | C20 | H202 | 107.8° | 109.5° |
| C19 | C20 | H201 | 107.8° | 109.5° |
| C20 | S21 | O23 | 108.0° | 108.6° |
| C20 | S21 | O24 | 110.0° | 108.6° |
| C20 | S21 | C22 | 108.9° | 101.9° |
| S21 | C20 | H202 | 107.8° | 109.5° |
| S21 | C20 | H201 | 107.8° | 109.5° |
| O23 | S21 | O24 | 116.9° | 119.3° |
| O23 | S21 | C22 | 104.8° | 108.6° |
| O24 | S21 | C22 | 108.0° | 108.6° |
| S21 | C22 | H221 | 109.5° | 109.5° |
| S21 | C22 | H222 | 109.4° | 109.5° |
| S21 | C22 | H223 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 130.0° | 120.0° |
| C01 | C02 | C03 | H021 | 113.6° | 120.0° |
| C01 | C02 | C04 | H021 | 115.5° | 120.0° |
| C01 | C02 | C04 | C15 | 42.6° | 60.0° |
| C01 | C02 | C04 | C05 | 136.8° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 119.9° | 120.0° |
| C01 | C02 | C03 | H033 | 180.0° | 60.0° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H031 | 60.0° | 60.0° |
| C03 | C02 | C04 | H021 | 116.4° | 120.0° |
| C03 | C02 | C04 | C15 | 85.6° | 60.0° |
| C03 | C02 | C04 | C05 | 95.0° | 120.0° |
| C03 | C02 | C01 | H011 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 119.9° |
| C02 | C04 | C15 | C05 | 179.4° | 180.0° |
| C02 | C04 | C15 | C14 | 179.4° | 180.0° |
| C02 | C04 | C05 | N06 | 0.6° | 0.1° |
| C02 | C04 | C05 | C12 | 179.7° | 180.0° |
| C02 | C04 | C15 | H151 | 0.6° | 0.0° |
| C04 | C02 | C01 | H011 | 49.8° | 60.0° |
| C04 | C02 | C01 | H013 | 169.8° | 60.0° |
| C04 | C02 | C01 | H012 | 70.3° | 180.0° |
| C04 | C02 | C03 | H033 | 50.0° | 60.1° |
| C04 | C02 | C03 | H032 | 70.0° | 60.0° |
| C04 | C02 | C03 | H031 | 170.0° | 179.9° |
| C04 | C15 | C14 | H151 | 180.0° | 180.0° |
| C04 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C04 | C05 | N06 | 179.9° | 180.0° |
| C15 | C04 | C05 | C12 | 0.2° | 0.0° |
| C04 | C15 | C14 | H141 | 179.8° | 180.0° |
| C15 | C04 | C02 | H021 | 158.1° | 180.0° |
| C14 | C15 | C04 | C05 | 0.0° | 0.0° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H131 | 179.5° | 180.0° |
| C04 | C05 | N06 | C12 | 179.7° | 180.0° |
| C04 | C05 | N06 | C07 | 179.8° | 179.8° |
| C04 | C05 | C12 | C13 | 0.5° | 0.0° |
| C04 | C05 | C12 | C11 | 178.7° | 180.0° |
| C05 | C04 | C15 | H151 | 180.0° | 180.0° |
| C05 | C04 | C02 | H021 | 21.3° | 0.0° |
| C04 | C05 | N06 | H061 | 0.2° | 0.0° |
| C14 | C13 | C12 | C05 | 0.7° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 178.4° | 180.0° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C05 | N06 | C07 | H061 | 180.0° | 179.8° |
| N06 | C05 | C12 | C13 | 179.7° | 180.0° |
| N06 | C05 | C12 | C11 | 1.0° | 0.0° |
| C05 | N06 | C07 | C11 | 1.8° | 0.4° |
| C05 | N06 | C07 | C08 | 179.9° | 179.7° |
| C12 | C05 | N06 | C07 | 0.5° | 0.2° |
| C05 | C12 | C13 | C11 | 179.1° | 180.0° |
| C05 | C12 | C11 | C07 | 2.1° | 0.2° |
| C05 | C12 | C11 | C16 | 175.7° | 180.0° |
| C05 | C12 | C13 | H131 | 179.3° | 180.0° |
| C12 | C05 | N06 | H061 | 179.5° | 180.0° |
| N06 | C07 | C11 | C12 | 2.4° | 0.4° |
| N06 | C07 | C08 | O09 | 19.5° | 179.8° |
| N06 | C07 | C11 | C08 | 177.7° | 179.9° |
| N06 | C07 | C11 | C16 | 176.2° | 179.9° |
| N06 | C07 | C08 | O10 | 160.7° | 0.1° |
| C13 | C12 | C11 | C07 | 178.8° | 179.7° |
| C13 | C12 | C11 | C16 | 5.2° | 0.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C12 | C11 | C07 | C16 | 173.8° | 179.8° |
| C12 | C11 | C07 | C08 | 179.9° | 179.8° |
| C12 | C11 | C16 | C27 | 105.0° | 115.0° |
| C12 | C11 | C16 | C17 | 70.4° | 64.8° |
| C11 | C12 | C13 | H131 | 1.6° | 0.0° |
| O09 | C08 | C07 | C11 | 162.9° | 0.1° |
| O09 | C08 | C07 | O10 | 179.8° | 179.9° |
| O09 | C08 | O10 | H1 | 0.0° | 0.1° |
| C11 | C07 | C08 | O10 | 16.9° | 180.0° |
| C07 | C11 | C16 | C27 | 67.4° | 64.7° |
| C07 | C11 | C16 | C17 | 117.2° | 115.5° |
| C11 | C07 | N06 | H061 | 178.2° | 179.8° |
| C08 | C07 | C11 | C16 | 6.1° | 0.0° |
| C08 | C07 | N06 | H061 | 0.1° | 0.1° |
| C07 | C08 | O10 | H1 | 179.8° | 180.0° |
| C11 | C16 | C27 | C17 | 176.0° | 179.8° |
| C11 | C16 | C27 | C25 | 178.0° | 179.7° |
| C11 | C16 | C17 | C18 | 177.9° | 180.0° |
| C11 | C16 | C17 | H171 | 2.2° | 0.1° |
| C11 | C16 | C27 | H271 | 2.0° | 0.0° |
| C16 | C27 | C25 | H271 | 180.0° | 179.6° |
| C27 | C16 | C17 | C18 | 2.1° | 0.2° |
| C16 | C27 | C25 | CL1 | 178.8° | 179.7° |
| C16 | C27 | C25 | C19 | 1.2° | 0.6° |
| C27 | C16 | C17 | H171 | 177.9° | 179.7° |
| C17 | C16 | C27 | C25 | 2.0° | 0.5° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.5° | 0.1° |
| C16 | C17 | C18 | H181 | 178.5° | 180.0° |
| C17 | C16 | C27 | H271 | 178.0° | 179.8° |
| C27 | C25 | CL1 | C19 | 180.0° | 179.8° |
| C27 | C25 | C19 | C18 | 0.2° | 0.3° |
| C27 | C25 | C19 | C20 | 179.9° | 179.7° |
| C17 | C18 | C19 | C25 | 0.4° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 179.9° | 179.9° |
| CL1 | C25 | C19 | C18 | 179.7° | 179.9° |
| CL1 | C25 | C19 | C20 | 0.0° | 0.0° |
| CL1 | C25 | C27 | H271 | 1.2° | 0.0° |
| C25 | C19 | C18 | C20 | 179.7° | 180.0° |
| C25 | C19 | C20 | S21 | 78.9° | 90.0° |
| C25 | C19 | C18 | H181 | 179.6° | 180.0° |
| C19 | C25 | C27 | H271 | 178.9° | 179.8° |
| C25 | C19 | C20 | H202 | 42.1° | 30.0° |
| C25 | C19 | C20 | H201 | 160.2° | 150.0° |
| C18 | C19 | C20 | S21 | 100.8° | 90.0° |
| C19 | C18 | C17 | H171 | 178.5° | 180.0° |
| C18 | C19 | C20 | H202 | 138.3° | 150.0° |
| C18 | C19 | C20 | H201 | 20.2° | 30.0° |
| C19 | C20 | S21 | H202 | 120.9° | 120.0° |
| C19 | C20 | S21 | H201 | 120.9° | 120.1° |
| C19 | C20 | S21 | O23 | 45.6° | 65.5° |
| C19 | C20 | S21 | O24 | 83.0° | 65.6° |
| C19 | C20 | S21 | C22 | 158.8° | 180.0° |
| C20 | C19 | C18 | H181 | 0.1° | 0.0° |
| C19 | C20 | H202 | H201 | 117.0° | 120.0° |
| C20 | S21 | O23 | O24 | 124.6° | 125.0° |
| C20 | S21 | O23 | C22 | 116.0° | 110.0° |
| C20 | S21 | O24 | C22 | 118.8° | 110.0° |
| C20 | S21 | C22 | H221 | 180.0° | 60.0° |
| C20 | S21 | C22 | H222 | 60.0° | 180.0° |
| C20 | S21 | C22 | H223 | 60.0° | 60.0° |
| S21 | C20 | H202 | H201 | 117.0° | 120.0° |
| O23 | S21 | O24 | C22 | 117.7° | 125.0° |
| O23 | S21 | C22 | H221 | 64.6° | 174.5° |
| O23 | S21 | C22 | H222 | 55.3° | 65.5° |
| O23 | S21 | C22 | H223 | 175.3° | 54.5° |
| O23 | S21 | C20 | H202 | 75.3° | 54.5° |
| O23 | S21 | C20 | H201 | 166.5° | 174.4° |
| O24 | S21 | C22 | H221 | 60.6° | 54.5° |
| O24 | S21 | C22 | H222 | 179.4° | 65.5° |
| O24 | S21 | C22 | H223 | 59.4° | 174.5° |
| O24 | S21 | C20 | H202 | 156.1° | 174.5° |
| O24 | S21 | C20 | H201 | 38.0° | 54.5° |
| S21 | C22 | H221 | H222 | 120.0° | 120.0° |
| S21 | C22 | H221 | H223 | 120.0° | 120.0° |
| S21 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | S21 | C20 | H202 | 37.9° | 60.0° |
| C22 | S21 | C20 | H201 | 80.2° | 60.0° |
| H131 | C13 | C14 | H141 | 0.5° | 0.0° |
| H141 | C14 | C15 | H151 | 0.2° | 0.1° |
| H171 | C17 | C18 | H181 | 1.5° | 0.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H011 | C01 | H013 | H012 | 120.1° | 119.9° |
| H011 | C01 | C02 | H021 | 66.1° | 60.0° |
| H013 | C01 | C02 | H021 | 53.9° | 180.0° |
| H012 | C01 | C02 | H021 | 173.9° | 60.0° |
| H021 | C02 | C03 | H033 | 66.4° | 180.0° |
| H021 | C02 | C03 | H032 | 173.6° | 60.0° |
| H021 | C02 | C03 | H031 | 53.6° | 60.0° |
| H033 | C03 | H032 | H031 | 120.0° | 120.1° |
