RWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O28 | sing | 1.34Å | 1.26Å | |
| C02 | C03 | sing | 1.51Å | 1.57Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.47Å | 1.43Å | |
| O27 | C13 | doub | 1.22Å | 1.19Å | |
| C03 | C08 | sing | 1.53Å | 1.54Å | |
| N05 | C13 | sing | 1.35Å | 1.49Å | |
| N05 | C06 | sing | 1.40Å | 1.47Å | |
| C13 | C14 | sing | 1.48Å | 1.57Å | |
| C08 | C07 | sing | 1.51Å | 1.56Å | |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C26 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.39Å | 1.47Å | |
| O24 | C19 | doub | 1.22Å | 1.19Å | |
| N18 | C19 | sing | 1.35Å | 1.47Å | |
| C19 | N20 | sing | 1.35Å | 1.46Å | |
| N20 | C21 | sing | 1.46Å | 1.46Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| O28 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O28 | 119.4° | 120.0° |
| O01 | C02 | C03 | 119.5° | 120.0° |
| O28 | C02 | C03 | 121.1° | 120.0° |
| C02 | O28 | H1 | 109.5° | 117.0° |
| C02 | C03 | C04 | 108.5° | 109.7° |
| C02 | C03 | C08 | 110.7° | 109.6° |
| C02 | C03 | H031 | 107.4° | 109.6° |
| C03 | C04 | N05 | 108.4° | 108.0° |
| C04 | C03 | C08 | 114.5° | 109.1° |
| C04 | C03 | H031 | 107.8° | 109.3° |
| C03 | C04 | H041 | 109.8° | 109.8° |
| C03 | C04 | H042 | 109.7° | 109.8° |
| C04 | N05 | C13 | 123.6° | 120.5° |
| C04 | N05 | C06 | 113.4° | 118.9° |
| N05 | C04 | H041 | 109.7° | 109.6° |
| N05 | C04 | H042 | 109.8° | 109.9° |
| O27 | C13 | N05 | 119.1° | 120.0° |
| O27 | C13 | C14 | 118.8° | 120.0° |
| C03 | C08 | C07 | 113.8° | 110.5° |
| C08 | C03 | H031 | 107.7° | 109.6° |
| C03 | C08 | H082 | 108.4° | 109.3° |
| C03 | C08 | H081 | 108.4° | 109.3° |
| C13 | N05 | C06 | 123.0° | 120.6° |
| N05 | C13 | C14 | 121.9° | 120.0° |
| N05 | C06 | C07 | 118.7° | 120.8° |
| N05 | C06 | C12 | 120.5° | 119.2° |
| C13 | C14 | C26 | 123.1° | 120.1° |
| C13 | C14 | C15 | 117.0° | 120.1° |
| C08 | C07 | C06 | 120.4° | 121.5° |
| C08 | C07 | C09 | 117.3° | 118.9° |
| C07 | C08 | H082 | 108.4° | 109.3° |
| C07 | C08 | H081 | 108.4° | 109.3° |
| C07 | C06 | C12 | 120.7° | 120.0° |
| C06 | C07 | C09 | 122.3° | 119.6° |
| C06 | C12 | C11 | 117.0° | 120.1° |
| C06 | C12 | H121 | 121.5° | 119.9° |
| C07 | C09 | C10 | 118.1° | 120.3° |
| C07 | C09 | H091 | 121.0° | 119.8° |
| C12 | C11 | C10 | 125.1° | 119.9° |
| C12 | C11 | H111 | 117.5° | 120.0° |
| C11 | C12 | H121 | 121.5° | 120.0° |
| C14 | C26 | C25 | 119.6° | 119.9° |
| C26 | C14 | C15 | 119.8° | 119.9° |
| C14 | C26 | H261 | 120.2° | 120.0° |
| C26 | C25 | C17 | 120.3° | 120.1° |
| C25 | C26 | H261 | 120.2° | 120.1° |
| C26 | C25 | H251 | 119.9° | 119.9° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C14 | C15 | H151 | 119.7° | 120.0° |
| C09 | C10 | C11 | 116.8° | 120.2° |
| C09 | C10 | H101 | 121.6° | 119.9° |
| C10 | C09 | H091 | 121.0° | 119.9° |
| C11 | C10 | H101 | 121.6° | 119.9° |
| C10 | C11 | H111 | 117.5° | 120.1° |
| C25 | C17 | C16 | 119.9° | 120.2° |
| C25 | C17 | N18 | 123.0° | 119.9° |
| C17 | C25 | H251 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.1° |
| C15 | C16 | H161 | 120.1° | 120.0° |
| C16 | C15 | H151 | 119.7° | 120.1° |
| C16 | C17 | N18 | 117.0° | 119.9° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C17 | N18 | C19 | 122.4° | 120.0° |
| C17 | N18 | H181 | 118.8° | 120.1° |
| O24 | C19 | N18 | 123.0° | 120.0° |
| O24 | C19 | N20 | 118.7° | 119.9° |
| N18 | C19 | N20 | 118.3° | 120.0° |
| C19 | N18 | H181 | 118.8° | 120.0° |
| C19 | N20 | C21 | 119.8° | 120.0° |
| C19 | N20 | H201 | 120.1° | 119.9° |
| N20 | C21 | C23 | 116.2° | 117.5° |
| N20 | C21 | C22 | 115.6° | 117.5° |
| N20 | C21 | H211 | 118.4° | 115.6° |
| C21 | N20 | H201 | 120.1° | 120.0° |
| C23 | C21 | C22 | 59.4° | 60.0° |
| C21 | C23 | C22 | 60.1° | 60.0° |
| C23 | C21 | H211 | 116.9° | 117.5° |
| C21 | C23 | H231 | 120.0° | 117.5° |
| C21 | C23 | H232 | 120.0° | 117.5° |
| C21 | C22 | C23 | 60.5° | 60.0° |
| C22 | C21 | H211 | 117.0° | 117.5° |
| C21 | C22 | H221 | 119.9° | 117.5° |
| C21 | C22 | H222 | 119.9° | 117.5° |
| C23 | C22 | H221 | 119.9° | 117.5° |
| C23 | C22 | H222 | 119.9° | 117.6° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| H221 | C22 | H222 | 109.5° | 115.5° |
| H231 | C23 | H232 | 109.5° | 115.5° |
| H041 | C04 | H042 | 109.5° | 109.8° |
| H082 | C08 | H081 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O28 | C03 | 179.6° | 179.9° |
| O01 | C02 | C03 | C04 | 52.3° | 0.3° |
| O01 | C02 | C03 | C08 | 178.8° | 120.1° |
| O01 | C02 | C03 | H031 | 64.0° | 119.7° |
| O01 | C02 | O28 | H1 | 0.0° | 0.1° |
| O28 | C02 | C03 | C04 | 128.1° | 179.8° |
| O28 | C02 | C03 | C08 | 1.6° | 60.0° |
| O28 | C02 | C03 | H031 | 115.7° | 60.2° |
| C02 | C03 | C04 | C08 | 124.2° | 120.0° |
| C02 | C03 | C04 | H031 | 116.0° | 120.2° |
| C02 | C03 | C04 | N05 | 175.4° | 177.2° |
| C02 | C03 | C08 | H031 | 117.1° | 120.2° |
| C02 | C03 | C08 | C07 | 137.4° | 171.2° |
| C02 | C03 | C04 | H041 | 55.6° | 63.4° |
| C02 | C03 | C04 | H042 | 64.8° | 57.4° |
| C02 | C03 | C08 | H082 | 101.9° | 68.5° |
| C02 | C03 | C08 | H081 | 16.8° | 50.9° |
| C03 | C02 | O28 | H1 | 179.7° | 180.0° |
| C03 | C04 | N05 | H041 | 119.8° | 119.6° |
| C03 | C04 | N05 | H042 | 119.8° | 119.7° |
| C04 | C03 | C08 | H031 | 119.8° | 119.7° |
| C03 | C04 | N05 | C13 | 114.8° | 135.3° |
| C03 | C04 | N05 | C06 | 64.2° | 44.4° |
| C04 | C03 | C08 | C07 | 14.4° | 51.1° |
| C03 | C04 | H041 | H042 | 120.5° | 120.8° |
| C04 | C03 | C08 | H082 | 135.0° | 171.4° |
| C04 | C03 | C08 | H081 | 106.2° | 69.2° |
| C04 | N05 | C13 | O27 | 0.3° | 173.6° |
| N05 | C04 | C03 | C08 | 51.2° | 62.8° |
| C04 | N05 | C13 | C06 | 178.9° | 179.7° |
| C04 | N05 | C13 | C14 | 176.5° | 6.5° |
| C04 | N05 | C06 | C07 | 39.2° | 13.7° |
| C04 | N05 | C06 | C12 | 138.2° | 166.8° |
| N05 | C04 | C03 | H031 | 68.6° | 57.0° |
| N05 | C04 | H041 | H042 | 120.5° | 120.8° |
| O27 | C13 | N05 | C14 | 176.2° | 179.9° |
| O27 | C13 | N05 | C06 | 178.6° | 6.1° |
| O27 | C13 | C14 | C26 | 54.7° | 27.0° |
| O27 | C13 | C14 | C15 | 122.4° | 153.0° |
| C03 | C08 | C07 | H082 | 120.6° | 120.3° |
| C03 | C08 | C07 | H081 | 120.7° | 120.3° |
| C03 | C08 | C07 | C06 | 11.8° | 20.8° |
| C03 | C08 | C07 | C09 | 167.9° | 159.8° |
| C08 | C03 | C04 | H041 | 68.7° | 56.6° |
| C08 | C03 | C04 | H042 | 171.0° | 177.5° |
| C03 | C08 | H082 | H081 | 118.0° | 119.5° |
| C13 | N05 | C06 | C07 | 139.8° | 166.0° |
| C13 | N05 | C06 | C12 | 42.8° | 13.5° |
| N05 | C13 | C14 | C26 | 129.2° | 153.0° |
| N05 | C13 | C14 | C15 | 53.7° | 26.9° |
| C13 | N05 | C04 | H041 | 125.3° | 105.2° |
| C13 | N05 | C04 | H042 | 5.0° | 15.6° |
| C06 | N05 | C13 | C14 | 2.4° | 173.8° |
| N05 | C06 | C07 | C08 | 0.8° | 1.0° |
| N05 | C06 | C07 | C12 | 177.5° | 179.5° |
| N05 | C06 | C07 | C09 | 178.9° | 179.6° |
| N05 | C06 | C12 | C11 | 179.0° | 179.5° |
| N05 | C06 | C12 | H121 | 1.0° | 0.6° |
| C06 | N05 | C04 | H041 | 55.7° | 75.1° |
| C06 | N05 | C04 | H042 | 176.0° | 164.1° |
| C13 | C14 | C26 | C15 | 177.0° | 179.9° |
| C13 | C14 | C26 | C25 | 178.4° | 180.0° |
| C13 | C14 | C15 | C16 | 178.8° | 180.0° |
| C13 | C14 | C26 | H261 | 1.6° | 0.3° |
| C13 | C14 | C15 | H151 | 1.2° | 0.1° |
| C08 | C07 | C06 | C09 | 179.7° | 179.4° |
| C08 | C07 | C06 | C12 | 178.2° | 179.5° |
| C08 | C07 | C09 | C10 | 179.6° | 179.8° |
| C07 | C08 | C03 | H031 | 105.5° | 68.5° |
| C07 | C08 | H082 | H081 | 118.0° | 119.5° |
| C08 | C07 | C09 | H091 | 0.4° | 0.7° |
| C07 | C06 | C12 | C11 | 1.6° | 0.0° |
| C06 | C07 | C09 | C10 | 0.2° | 0.4° |
| C07 | C06 | C12 | H121 | 178.4° | 179.9° |
| C06 | C07 | C08 | H082 | 108.8° | 141.1° |
| C06 | C07 | C08 | H081 | 132.5° | 99.4° |
| C06 | C07 | C09 | H091 | 179.8° | 179.9° |
| C12 | C06 | C07 | C09 | 1.5° | 0.1° |
| C06 | C12 | C11 | H121 | 180.0° | 179.9° |
| C06 | C12 | C11 | C10 | 0.5° | 0.1° |
| C06 | C12 | C11 | H111 | 179.6° | 180.0° |
| C07 | C09 | C10 | H091 | 180.0° | 179.5° |
| C07 | C09 | C10 | C11 | 0.9° | 0.5° |
| C07 | C09 | C10 | H101 | 179.1° | 179.8° |
| C09 | C07 | C08 | H082 | 71.5° | 39.5° |
| C09 | C07 | C08 | H081 | 47.2° | 80.0° |
| C12 | C11 | C10 | C09 | 0.8° | 0.4° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | H101 | 179.2° | 179.9° |
| C14 | C26 | C25 | H261 | 180.0° | 179.8° |
| C14 | C26 | C25 | C17 | 0.1° | 0.0° |
| C26 | C14 | C15 | C16 | 1.6° | 0.1° |
| C14 | C26 | C25 | H251 | 179.9° | 180.0° |
| C26 | C14 | C15 | H151 | 178.4° | 180.0° |
| C25 | C26 | C14 | C15 | 1.4° | 0.0° |
| C26 | C25 | C17 | H251 | 180.0° | 180.0° |
| C26 | C25 | C17 | C16 | 1.1° | 0.1° |
| C26 | C25 | C17 | N18 | 178.2° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | C14 | C26 | H261 | 178.6° | 179.8° |
| C14 | C15 | C16 | H161 | 179.6° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | H111 | 179.2° | 179.8° |
| C10 | C11 | C12 | H121 | 179.5° | 180.0° |
| C11 | C10 | C09 | H091 | 179.1° | 180.0° |
| C25 | C17 | C16 | C15 | 1.0° | 0.0° |
| C25 | C17 | C16 | N18 | 177.2° | 179.9° |
| C25 | C17 | N18 | C19 | 6.0° | 35.4° |
| C17 | C25 | C26 | H261 | 179.9° | 179.7° |
| C25 | C17 | C16 | H161 | 179.0° | 179.9° |
| C25 | C17 | N18 | H181 | 174.0° | 144.5° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 178.2° | 179.9° |
| C16 | C17 | N18 | C19 | 171.1° | 144.6° |
| C16 | C17 | C25 | H251 | 178.9° | 180.0° |
| C17 | C16 | C15 | H151 | 179.6° | 179.9° |
| C16 | C17 | N18 | H181 | 8.9° | 35.4° |
| C17 | N18 | C19 | O24 | 2.9° | 4.9° |
| C17 | N18 | C19 | H181 | 180.0° | 179.9° |
| C17 | N18 | C19 | N20 | 178.1° | 175.3° |
| N18 | C17 | C25 | H251 | 1.9° | 0.1° |
| N18 | C17 | C16 | H161 | 1.8° | 0.0° |
| O24 | C19 | N18 | N20 | 179.0° | 179.8° |
| O24 | C19 | N20 | C21 | 0.1° | 0.2° |
| O24 | C19 | N18 | H181 | 177.0° | 175.1° |
| O24 | C19 | N20 | H201 | 179.9° | 179.7° |
| N18 | C19 | N20 | C21 | 179.0° | 180.0° |
| N18 | C19 | N20 | H201 | 1.0° | 0.1° |
| C19 | N20 | C21 | H201 | 180.0° | 179.9° |
| C19 | N20 | C21 | C23 | 149.6° | 155.0° |
| C19 | N20 | C21 | C22 | 143.6° | 136.4° |
| C19 | N20 | C21 | H211 | 2.6° | 9.3° |
| N20 | C19 | N18 | H181 | 2.0° | 4.7° |
| N20 | C21 | C23 | C22 | 105.6° | 107.5° |
| N20 | C21 | C23 | H211 | 147.5° | 145.0° |
| N20 | C21 | C22 | H211 | 146.7° | 145.0° |
| N20 | C21 | C22 | H221 | 143.8° | 145.0° |
| N20 | C21 | C22 | H222 | 3.0° | 0.0° |
| N20 | C21 | C23 | H231 | 3.9° | 0.0° |
| N20 | C21 | C23 | H232 | 145.0° | 145.0° |
| C23 | C21 | C22 | H211 | 106.7° | 107.5° |
| C21 | C23 | C22 | H231 | 109.5° | 107.5° |
| C21 | C23 | C22 | H232 | 109.5° | 107.5° |
| C23 | C21 | C22 | H221 | 109.6° | 107.5° |
| C23 | C21 | C22 | H222 | 109.6° | 107.5° |
| C21 | C23 | H231 | H232 | 144.7° | 145.7° |
| C23 | C21 | N20 | H201 | 30.4° | 24.9° |
| C21 | C22 | H221 | H222 | 144.4° | 145.6° |
| C22 | C21 | N20 | H201 | 36.5° | 43.7° |
| C23 | C22 | H221 | H222 | 144.5° | 145.8° |
| C22 | C23 | H231 | H232 | 144.6° | 145.6° |
| H211 | C21 | C22 | H221 | 2.9° | 0.0° |
| H211 | C21 | C22 | H222 | 143.6° | 145.0° |
| H211 | C21 | C23 | H231 | 143.6° | 145.0° |
| H211 | C21 | C23 | H232 | 2.5° | 0.0° |
| H211 | C21 | N20 | H201 | 177.4° | 170.7° |
| H221 | C22 | C23 | H231 | 140.9° | 145.0° |
| H221 | C22 | C23 | H232 | 0.1° | 0.1° |
| H222 | C22 | C23 | H231 | 0.1° | 0.1° |
| H222 | C22 | C23 | H232 | 140.9° | 145.0° |
| H261 | C26 | C25 | H251 | 0.1° | 0.2° |
| H101 | C10 | C11 | H111 | 0.8° | 0.0° |
| H101 | C10 | C09 | H091 | 0.9° | 0.2° |
| H111 | C11 | C12 | H121 | 0.5° | 0.1° |
| H161 | C16 | C15 | H151 | 0.4° | 0.1° |
| H031 | C03 | C04 | H041 | 171.6° | 176.5° |
| H031 | C03 | C04 | H042 | 51.2° | 62.7° |
| H031 | C03 | C08 | H082 | 15.2° | 51.7° |
| H031 | C03 | C08 | H081 | 133.9° | 171.2° |
