A1D68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL17 | C04 | sing | 1.74Å | 1.79Å | |
| C04 | N03 | doub | 1.31Å | 1.33Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.34Å | Aromatic |
| N03 | C02 | sing | 1.34Å | 1.32Å | Aromatic |
| N05 | C06 | doub | 1.33Å | 1.31Å | Aromatic |
| C02 | S18 | sing | 1.76Å | 1.72Å | Aromatic |
| C02 | C01 | doub | 1.40Å | 1.38Å | Aromatic |
| S18 | C19 | sing | 1.75Å | 1.74Å | Aromatic |
| C06 | C01 | sing | 1.42Å | 1.40Å | Aromatic |
| C06 | N07 | sing | 1.38Å | 1.43Å | |
| C01 | C20 | sing | 1.45Å | 1.41Å | Aromatic |
| C08 | N07 | sing | 1.46Å | 1.45Å | |
| N07 | C09 | sing | 1.40Å | 1.45Å | |
| C19 | C20 | doub | 1.32Å | 1.38Å | Aromatic |
| C14 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.40Å | |
| C16 | O15 | sing | 1.43Å | 1.39Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL17 | C04 | N03 | 117.7° | 118.9° |
| CL17 | C04 | N05 | 119.8° | 118.9° |
| N03 | C04 | N05 | 122.6° | 122.1° |
| C04 | N03 | C02 | 119.0° | 121.0° |
| C04 | N05 | C06 | 120.2° | 121.2° |
| N03 | C02 | S18 | 132.7° | 131.3° |
| N03 | C02 | C01 | 121.3° | 119.1° |
| N05 | C06 | C01 | 119.6° | 118.9° |
| N05 | C06 | N07 | 117.6° | 120.5° |
| S18 | C02 | C01 | 106.1° | 109.6° |
| C02 | S18 | C19 | 96.9° | 92.2° |
| C02 | C01 | C06 | 117.4° | 117.6° |
| C02 | C01 | C20 | 116.2° | 112.0° |
| S18 | C19 | C20 | 106.3° | 111.4° |
| S18 | C19 | H191 | 126.8° | 124.3° |
| C01 | C06 | N07 | 122.8° | 120.6° |
| C06 | C01 | C20 | 126.4° | 130.4° |
| C06 | N07 | C08 | 115.8° | 120.0° |
| C06 | N07 | C09 | 124.0° | 120.0° |
| C01 | C20 | C19 | 114.6° | 114.8° |
| C01 | C20 | H201 | 122.7° | 122.6° |
| C08 | N07 | C09 | 117.8° | 120.0° |
| N07 | C08 | H081 | 109.5° | 109.5° |
| N07 | C08 | H083 | 109.5° | 109.5° |
| N07 | C08 | H082 | 109.5° | 109.5° |
| N07 | C09 | C14 | 122.3° | 120.0° |
| N07 | C09 | C10 | 118.0° | 120.0° |
| C19 | C20 | H201 | 122.7° | 122.7° |
| C20 | C19 | H191 | 126.8° | 124.3° |
| C09 | C14 | C13 | 119.9° | 119.9° |
| C14 | C09 | C10 | 119.7° | 120.0° |
| C09 | C14 | H141 | 120.1° | 120.1° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H131 | 119.9° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C09 | C10 | C11 | 120.4° | 120.0° |
| C09 | C10 | H101 | 119.8° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C13 | C12 | O15 | 121.9° | 120.0° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | H101 | 119.8° | 120.0° |
| C10 | C11 | H111 | 119.8° | 120.0° |
| C11 | C12 | O15 | 118.7° | 120.0° |
| C12 | C11 | H111 | 119.8° | 120.0° |
| C12 | O15 | C16 | 116.9° | 117.0° |
| O15 | C16 | H161 | 109.5° | 109.5° |
| O15 | C16 | H162 | 109.5° | 109.5° |
| O15 | C16 | H163 | 109.4° | 109.5° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H083 | C08 | H082 | 109.4° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL17 | C04 | N03 | N05 | 179.9° | 180.0° |
| CL17 | C04 | N03 | C02 | 179.1° | 180.0° |
| CL17 | C04 | N05 | C06 | 178.1° | 179.9° |
| N03 | C04 | N05 | C06 | 1.8° | 0.1° |
| C04 | N03 | C02 | S18 | 179.6° | 180.0° |
| C04 | N03 | C02 | C01 | 0.5° | 0.1° |
| N05 | C04 | N03 | C02 | 0.8° | 0.0° |
| C04 | N05 | C06 | C01 | 2.5° | 0.2° |
| C04 | N05 | C06 | N07 | 179.7° | 179.8° |
| N03 | C02 | S18 | C01 | 179.2° | 179.9° |
| N03 | C02 | S18 | C19 | 179.5° | 180.0° |
| N03 | C02 | C01 | C06 | 1.3° | 0.1° |
| N03 | C02 | C01 | C20 | 179.6° | 179.9° |
| N05 | C06 | C01 | C02 | 2.2° | 0.0° |
| N05 | C06 | C01 | N07 | 177.0° | 180.0° |
| N05 | C06 | C01 | C20 | 178.7° | 180.0° |
| N05 | C06 | N07 | C08 | 18.5° | 85.2° |
| N05 | C06 | N07 | C09 | 143.6° | 94.9° |
| S18 | C02 | C01 | C06 | 179.5° | 180.0° |
| S18 | C02 | C01 | C20 | 0.3° | 0.1° |
| C02 | S18 | C19 | C20 | 0.2° | 0.3° |
| C02 | S18 | C19 | H191 | 179.7° | 179.9° |
| C01 | C02 | S18 | C19 | 0.3° | 0.1° |
| C02 | C01 | C06 | C20 | 179.1° | 180.0° |
| C02 | C01 | C06 | N07 | 179.2° | 180.0° |
| C02 | C01 | C20 | C19 | 0.1° | 0.3° |
| C02 | C01 | C20 | H201 | 179.9° | 180.0° |
| S18 | C19 | C20 | C01 | 0.1° | 0.4° |
| S18 | C19 | C20 | H191 | 180.0° | 179.8° |
| S18 | C19 | C20 | H201 | 179.9° | 179.9° |
| C01 | C06 | N07 | C08 | 158.5° | 94.8° |
| C01 | C06 | N07 | C09 | 39.4° | 85.1° |
| C06 | C01 | C20 | C19 | 179.2° | 179.7° |
| C06 | C01 | C20 | H201 | 0.8° | 0.1° |
| N07 | C06 | C01 | C20 | 1.7° | 0.0° |
| C06 | N07 | C08 | C09 | 163.3° | 179.9° |
| C06 | N07 | C09 | C14 | 39.3° | 5.5° |
| C06 | N07 | C09 | C10 | 139.7° | 174.5° |
| C06 | N07 | C08 | H081 | 180.0° | 95.2° |
| C06 | N07 | C08 | H083 | 60.0° | 144.7° |
| C06 | N07 | C08 | H082 | 60.0° | 24.8° |
| C01 | C20 | C19 | H201 | 180.0° | 179.7° |
| C01 | C20 | C19 | H191 | 179.9° | 179.8° |
| C08 | N07 | C09 | C14 | 122.6° | 174.5° |
| C08 | N07 | C09 | C10 | 58.5° | 5.4° |
| N07 | C08 | H081 | H083 | 120.0° | 120.1° |
| N07 | C08 | H081 | H082 | 120.0° | 120.0° |
| N07 | C08 | H083 | H082 | 120.0° | 120.0° |
| N07 | C09 | C14 | C10 | 178.9° | 180.0° |
| N07 | C09 | C14 | C13 | 179.8° | 179.4° |
| N07 | C09 | C10 | C11 | 180.0° | 180.0° |
| N07 | C09 | C10 | H101 | 0.0° | 0.3° |
| C09 | N07 | C08 | H081 | 16.7° | 84.7° |
| C09 | N07 | C08 | H083 | 103.3° | 35.3° |
| C09 | N07 | C08 | H082 | 136.7° | 155.3° |
| N07 | C09 | C14 | H141 | 0.2° | 0.1° |
| C09 | C14 | C13 | H141 | 180.0° | 179.4° |
| C09 | C14 | C13 | C12 | 0.0° | 0.9° |
| C14 | C09 | C10 | C11 | 1.0° | 0.0° |
| C14 | C09 | C10 | H101 | 179.0° | 179.7° |
| C09 | C14 | C13 | H131 | 180.0° | 179.7° |
| C13 | C14 | C09 | C10 | 0.8° | 0.6° |
| C14 | C13 | C12 | H131 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.7° | 0.6° |
| C14 | C13 | C12 | O15 | 179.4° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.3° | 0.3° |
| C09 | C10 | C11 | H111 | 179.7° | 179.7° |
| C10 | C09 | C14 | H141 | 179.2° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | O15 | 178.8° | 179.4° |
| C13 | C12 | O15 | C16 | 29.3° | 180.0° |
| C13 | C12 | C11 | H111 | 179.5° | 180.0° |
| C12 | C13 | C14 | H141 | 180.0° | 179.8° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | O15 | 179.3° | 179.4° |
| C11 | C12 | O15 | C16 | 151.9° | 0.6° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| C11 | C12 | C13 | H131 | 179.3° | 180.0° |
| O15 | C12 | C13 | H131 | 0.6° | 0.6° |
| O15 | C12 | C11 | H111 | 0.7° | 0.6° |
| C12 | O15 | C16 | H161 | 180.0° | 60.0° |
| C12 | O15 | C16 | H162 | 60.0° | 60.1° |
| C12 | O15 | C16 | H163 | 60.0° | 180.0° |
| O15 | C16 | H161 | H162 | 120.0° | 120.0° |
| O15 | C16 | H161 | H163 | 120.0° | 120.0° |
| O15 | C16 | H162 | H163 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 0.3° | 0.0° |
| H131 | C13 | C14 | H141 | 0.0° | 0.3° |
| H201 | C20 | C19 | H191 | 0.2° | 0.1° |
| H081 | C08 | H083 | H082 | 120.0° | 119.9° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
