7S5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C06 | sing | 1.46Å | 1.48Å | |
| N05 | C04 | sing | 1.37Å | 1.46Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| N03 | C04 | sing | 1.36Å | 1.41Å | |
| N03 | C02 | sing | 1.35Å | 1.39Å | |
| C04 | N13 | doub | 1.31Å | 1.45Å | |
| C12 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.15Å | |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C15 | sing | 1.41Å | 1.47Å | |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| N13 | C14 | sing | 1.34Å | 1.47Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.40Å | Aromatic |
| C14 | N18 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.37Å | Aromatic |
| N18 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.43Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| O29 | C20 | doub | 1.21Å | 1.23Å | |
| C20 | N21 | sing | 1.35Å | 1.44Å | |
| N21 | C22 | sing | 1.40Å | 1.50Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| C24 | N25 | doub | 1.32Å | 1.35Å | Aromatic |
| C27 | CL28 | sing | 1.74Å | 1.72Å | |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N05 | C04 | 119.5° | 120.0° |
| N05 | C06 | C07 | 105.0° | 109.4° |
| N05 | C06 | H061 | 110.6° | 109.5° |
| N05 | C06 | H062 | 110.6° | 109.4° |
| C06 | N05 | H051 | 120.2° | 120.0° |
| N05 | C04 | N03 | 120.5° | 119.0° |
| N05 | C04 | N13 | 121.7° | 118.9° |
| C04 | N05 | H051 | 120.3° | 119.9° |
| C06 | C07 | C12 | 120.9° | 120.0° |
| C06 | C07 | C08 | 119.3° | 120.0° |
| C07 | C06 | H061 | 110.6° | 109.5° |
| C07 | C06 | H062 | 110.6° | 109.5° |
| C04 | N03 | C02 | 118.7° | 120.2° |
| N03 | C04 | N13 | 117.8° | 122.1° |
| C04 | N03 | H031 | 120.6° | 119.9° |
| N03 | C02 | O01 | 115.1° | 120.9° |
| N03 | C02 | C15 | 124.6° | 118.2° |
| C02 | N03 | H031 | 120.7° | 119.9° |
| C04 | N13 | C14 | 122.1° | 121.2° |
| C07 | C12 | C11 | 119.6° | 120.0° |
| C12 | C07 | C08 | 119.7° | 120.0° |
| C07 | C12 | H121 | 120.2° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| O01 | C02 | C15 | 120.2° | 120.9° |
| C07 | C08 | C09 | 120.7° | 120.0° |
| C07 | C08 | H081 | 119.6° | 120.0° |
| C02 | C15 | C14 | 117.3° | 119.1° |
| C02 | C15 | C16 | 133.7° | 134.6° |
| C11 | C10 | C09 | 120.0° | 120.0° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| N13 | C14 | C15 | 119.5° | 119.2° |
| N13 | C14 | N18 | 133.6° | 133.6° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | H081 | 119.7° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C14 | C15 | C16 | 109.0° | 106.3° |
| C15 | C14 | N18 | 106.9° | 107.2° |
| C15 | C16 | C17 | 107.0° | 106.7° |
| C15 | C16 | H161 | 126.5° | 126.7° |
| C14 | N18 | C17 | 109.6° | 110.1° |
| C14 | N18 | C19 | 124.8° | 124.9° |
| C09 | C10 | H101 | 120.0° | 120.0° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C16 | C17 | N18 | 107.4° | 109.6° |
| C17 | C16 | H161 | 126.5° | 126.6° |
| C16 | C17 | H171 | 126.3° | 125.2° |
| C17 | N18 | C19 | 125.5° | 125.0° |
| N18 | C17 | H171 | 126.3° | 125.1° |
| N18 | C19 | C20 | 114.5° | 109.5° |
| N18 | C19 | H191 | 108.2° | 109.5° |
| N18 | C19 | H192 | 108.2° | 109.4° |
| C19 | C20 | O29 | 118.3° | 120.0° |
| C19 | C20 | N21 | 120.3° | 120.0° |
| C20 | C19 | H191 | 108.2° | 109.5° |
| C20 | C19 | H192 | 108.2° | 109.4° |
| O29 | C20 | N21 | 121.4° | 120.0° |
| C20 | N21 | C22 | 126.9° | 120.0° |
| C20 | N21 | H211 | 116.6° | 120.0° |
| N21 | C22 | C23 | 125.1° | 120.9° |
| N21 | C22 | C27 | 118.3° | 120.9° |
| C22 | N21 | H211 | 116.6° | 120.0° |
| C22 | C23 | C24 | 120.2° | 119.1° |
| C23 | C22 | C27 | 116.5° | 118.2° |
| C22 | C23 | H231 | 119.9° | 120.4° |
| C23 | C24 | N25 | 120.4° | 120.9° |
| C24 | C23 | H231 | 119.9° | 120.5° |
| C23 | C24 | H241 | 119.8° | 119.6° |
| C22 | C27 | CL28 | 119.7° | 120.4° |
| C22 | C27 | C26 | 120.5° | 119.1° |
| C24 | N25 | C26 | 121.5° | 121.9° |
| N25 | C24 | H241 | 119.8° | 119.5° |
| CL28 | C27 | C26 | 119.8° | 120.5° |
| C27 | C26 | N25 | 121.0° | 120.8° |
| C27 | C26 | H261 | 119.5° | 119.6° |
| N25 | C26 | H261 | 119.5° | 119.6° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| N05 | C06 | C07 | H061 | 119.3° | 120.0° |
| N05 | C06 | C07 | H062 | 119.3° | 119.9° |
| C06 | N05 | C04 | N03 | 177.1° | 179.9° |
| C06 | N05 | C04 | N13 | 4.2° | 0.0° |
| N05 | C06 | C07 | C12 | 46.0° | 90.0° |
| N05 | C06 | C07 | C08 | 130.4° | 90.0° |
| N05 | C06 | H061 | H062 | 122.1° | 120.0° |
| C04 | N05 | C06 | C07 | 61.6° | 180.0° |
| N05 | C04 | N03 | N13 | 178.8° | 179.9° |
| N05 | C04 | N03 | C02 | 178.7° | 179.8° |
| N05 | C04 | N13 | C14 | 178.4° | 180.0° |
| C04 | N05 | C06 | H061 | 179.2° | 60.0° |
| C04 | N05 | C06 | H062 | 57.7° | 60.1° |
| N05 | C04 | N03 | H031 | 1.3° | 0.2° |
| C06 | C07 | C12 | C08 | 176.4° | 180.0° |
| C06 | C07 | C12 | C11 | 179.1° | 179.9° |
| C06 | C07 | C08 | C09 | 178.9° | 179.9° |
| C06 | C07 | C12 | H121 | 0.9° | 0.0° |
| C07 | C06 | H061 | H062 | 122.1° | 120.0° |
| C06 | C07 | C08 | H081 | 1.1° | 0.1° |
| C07 | C06 | N05 | H051 | 118.5° | 0.1° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | O01 | 177.6° | 179.8° |
| C04 | N03 | C02 | C15 | 0.1° | 0.1° |
| N03 | C04 | N13 | C14 | 0.3° | 0.1° |
| N03 | C04 | N05 | H051 | 2.9° | 0.1° |
| C02 | N03 | C04 | N13 | 0.1° | 0.1° |
| N03 | C02 | O01 | C15 | 177.9° | 179.9° |
| N03 | C02 | C15 | C14 | 0.1° | 0.1° |
| N03 | C02 | C15 | C16 | 180.0° | 180.0° |
| C04 | N13 | C14 | C15 | 0.3° | 0.3° |
| C04 | N13 | C14 | N18 | 179.0° | 180.0° |
| N13 | C04 | N03 | H031 | 179.9° | 179.9° |
| N13 | C04 | N05 | H051 | 175.8° | 180.0° |
| C07 | C12 | C11 | H121 | 180.0° | 180.0° |
| C07 | C12 | C11 | C10 | 1.7° | 0.0° |
| C12 | C07 | C08 | C09 | 2.4° | 0.1° |
| C07 | C12 | C11 | H111 | 178.3° | 179.9° |
| C12 | C07 | C06 | H061 | 73.3° | 150.0° |
| C12 | C07 | C06 | H062 | 165.3° | 29.9° |
| C12 | C07 | C08 | H081 | 177.6° | 179.9° |
| C11 | C12 | C07 | C08 | 2.7° | 0.1° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.4° | 0.0° |
| C12 | C11 | C10 | H101 | 179.6° | 179.7° |
| O01 | C02 | C15 | C14 | 177.5° | 180.0° |
| O01 | C02 | C15 | C16 | 2.4° | 0.1° |
| O01 | C02 | N03 | H031 | 2.3° | 0.2° |
| C07 | C08 | C09 | H081 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 1.1° | 0.1° |
| C08 | C07 | C12 | H121 | 177.3° | 180.0° |
| C08 | C07 | C06 | H061 | 110.3° | 30.0° |
| C08 | C07 | C06 | H062 | 11.1° | 150.1° |
| C07 | C08 | C09 | H091 | 178.9° | 179.8° |
| C02 | C15 | C14 | N13 | 0.1° | 0.3° |
| C02 | C15 | C14 | C16 | 179.9° | 179.9° |
| C02 | C15 | C14 | N18 | 179.4° | 180.0° |
| C02 | C15 | C16 | C17 | 179.8° | 180.0° |
| C02 | C15 | C16 | H161 | 0.2° | 0.1° |
| C15 | C02 | N03 | H031 | 179.9° | 179.9° |
| C11 | C10 | C09 | C08 | 0.1° | 0.1° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C12 | H121 | 178.3° | 180.0° |
| C11 | C10 | C09 | H091 | 179.9° | 179.8° |
| N13 | C14 | C15 | N18 | 179.5° | 179.7° |
| N13 | C14 | C15 | C16 | 179.8° | 179.8° |
| N13 | C14 | N18 | C17 | 179.3° | 179.7° |
| N13 | C14 | N18 | C19 | 2.4° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.7° |
| C08 | C09 | C10 | H101 | 179.9° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | N18 | C17 | 1.3° | 0.0° |
| C15 | C14 | N18 | C19 | 178.2° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C16 | C15 | C14 | N18 | 0.7° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 1.0° | 0.1° |
| C15 | C16 | C17 | H171 | 179.1° | 180.0° |
| C14 | N18 | C17 | C16 | 1.4° | 0.0° |
| C14 | N18 | C17 | C19 | 176.8° | 180.0° |
| C14 | N18 | C19 | C20 | 84.8° | 85.0° |
| C14 | N18 | C17 | H171 | 178.6° | 179.9° |
| C14 | N18 | C19 | H191 | 35.9° | 35.0° |
| C14 | N18 | C19 | H192 | 154.4° | 155.1° |
| C09 | C10 | C11 | H111 | 179.6° | 179.9° |
| C10 | C09 | C08 | H081 | 178.9° | 179.9° |
| C16 | C17 | N18 | H171 | 180.0° | 179.9° |
| C16 | C17 | N18 | C19 | 178.3° | 180.0° |
| C17 | N18 | C19 | C20 | 91.6° | 95.0° |
| N18 | C17 | C16 | H161 | 179.1° | 180.0° |
| C17 | N18 | C19 | H191 | 147.7° | 145.0° |
| C17 | N18 | C19 | H192 | 29.2° | 24.9° |
| N18 | C19 | C20 | H191 | 120.7° | 120.1° |
| N18 | C19 | C20 | H192 | 120.7° | 119.9° |
| N18 | C19 | C20 | O29 | 7.8° | 0.1° |
| N18 | C19 | C20 | N21 | 171.6° | 180.0° |
| C19 | N18 | C17 | H171 | 1.7° | 0.1° |
| N18 | C19 | H191 | H192 | 117.7° | 120.0° |
| C19 | C20 | O29 | N21 | 179.4° | 179.9° |
| C19 | C20 | N21 | C22 | 178.5° | 175.8° |
| C20 | C19 | H191 | H192 | 117.7° | 120.0° |
| C19 | C20 | N21 | H211 | 1.5° | 4.2° |
| O29 | C20 | N21 | C22 | 2.1° | 4.2° |
| O29 | C20 | C19 | H191 | 112.9° | 120.0° |
| O29 | C20 | C19 | H192 | 128.6° | 120.0° |
| O29 | C20 | N21 | H211 | 177.9° | 175.8° |
| C20 | N21 | C22 | H211 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 29.5° | 34.1° |
| C20 | N21 | C22 | C27 | 154.2° | 146.3° |
| N21 | C20 | C19 | H191 | 67.7° | 60.0° |
| N21 | C20 | C19 | H192 | 50.8° | 60.0° |
| N21 | C22 | C23 | C27 | 176.3° | 179.7° |
| N21 | C22 | C23 | C24 | 177.8° | 179.7° |
| N21 | C22 | C27 | CL28 | 1.8° | 0.3° |
| N21 | C22 | C27 | C26 | 177.6° | 179.8° |
| N21 | C22 | C23 | H231 | 2.2° | 0.3° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | N25 | 1.0° | 0.0° |
| C23 | C22 | C27 | CL28 | 178.4° | 180.0° |
| C23 | C22 | C27 | C26 | 1.0° | 0.1° |
| C22 | C23 | C24 | H241 | 179.0° | 179.9° |
| C23 | C22 | N21 | H211 | 150.5° | 145.9° |
| C24 | C23 | C22 | C27 | 1.5° | 0.0° |
| C23 | C24 | N25 | H241 | 180.0° | 179.9° |
| C23 | C24 | N25 | C26 | 0.0° | 0.0° |
| C22 | C27 | CL28 | C26 | 179.5° | 180.0° |
| C22 | C27 | C26 | N25 | 0.0° | 0.0° |
| C27 | C22 | C23 | H231 | 178.5° | 180.0° |
| C22 | C27 | C26 | H261 | 180.0° | 180.0° |
| C27 | C22 | N21 | H211 | 25.8° | 33.8° |
| C24 | N25 | C26 | C27 | 0.5° | 0.0° |
| N25 | C24 | C23 | H231 | 179.0° | 179.9° |
| C24 | N25 | C26 | H261 | 179.5° | 180.0° |
| CL28 | C27 | C26 | N25 | 179.4° | 180.0° |
| CL28 | C27 | C26 | H261 | 0.6° | 0.0° |
| C27 | C26 | N25 | H261 | 180.0° | 180.0° |
| C26 | N25 | C24 | H241 | 180.0° | 179.9° |
| H101 | C10 | C11 | H111 | 0.4° | 0.2° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H111 | C11 | C12 | H121 | 1.7° | 0.1° |
| H061 | C06 | N05 | H051 | 0.8° | 120.0° |
| H062 | C06 | N05 | H051 | 122.2° | 120.0° |
| H081 | C08 | C09 | H091 | 1.1° | 0.4° |
| H161 | C16 | C17 | H171 | 0.9° | 0.1° |
| H231 | C23 | C24 | H241 | 1.0° | 0.0° |
