A1D69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL17 | C04 | sing | 1.74Å | 1.77Å | |
| C04 | N03 | doub | 1.31Å | 1.32Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.32Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.36Å | Aromatic |
| N05 | C06 | doub | 1.33Å | 1.32Å | Aromatic |
| C02 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | C01 | doub | 1.40Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.32Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | N07 | sing | 1.39Å | 1.42Å | |
| C01 | S20 | sing | 1.76Å | 1.72Å | Aromatic |
| C19 | S20 | sing | 1.76Å | 1.75Å | Aromatic |
| C08 | N07 | sing | 1.46Å | 1.45Å | |
| N07 | C09 | sing | 1.40Å | 1.45Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.40Å | |
| C16 | O15 | sing | 1.43Å | 1.40Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL17 | C04 | N03 | 121.2° | 118.7° |
| CL17 | C04 | N05 | 115.8° | 118.8° |
| N03 | C04 | N05 | 123.1° | 122.5° |
| C04 | N03 | C02 | 119.0° | 121.2° |
| C04 | N05 | C06 | 119.4° | 120.7° |
| N03 | C02 | C18 | 125.7° | 129.7° |
| N03 | C02 | C01 | 119.4° | 117.8° |
| N05 | C06 | C01 | 120.9° | 118.9° |
| N05 | C06 | N07 | 119.9° | 120.6° |
| C18 | C02 | C01 | 114.9° | 112.5° |
| C02 | C18 | C19 | 114.5° | 115.8° |
| C02 | C18 | H181 | 122.8° | 122.1° |
| C02 | C01 | C06 | 118.2° | 118.9° |
| C02 | C01 | S20 | 108.0° | 109.5° |
| C18 | C19 | S20 | 107.2° | 110.7° |
| C19 | C18 | H181 | 122.8° | 122.1° |
| C18 | C19 | H191 | 126.4° | 124.6° |
| C01 | C06 | N07 | 119.1° | 120.5° |
| C06 | C01 | S20 | 133.8° | 131.6° |
| C06 | N07 | C08 | 117.4° | 120.0° |
| C06 | N07 | C09 | 124.2° | 120.0° |
| C01 | S20 | C19 | 95.3° | 91.5° |
| S20 | C19 | H191 | 126.4° | 124.6° |
| C08 | N07 | C09 | 117.7° | 120.0° |
| N07 | C08 | H081 | 109.5° | 109.5° |
| N07 | C08 | H082 | 109.5° | 109.5° |
| N07 | C08 | H083 | 109.4° | 109.5° |
| N07 | C09 | C10 | 121.1° | 120.1° |
| N07 | C09 | C14 | 118.1° | 120.0° |
| C09 | C10 | C11 | 119.4° | 120.0° |
| C10 | C09 | C14 | 120.8° | 120.0° |
| C09 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C09 | C14 | C13 | 119.8° | 120.0° |
| C09 | C14 | H141 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | O15 | 120.3° | 120.0° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C14 | C13 | H131 | 120.2° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C13 | C12 | O15 | 119.3° | 120.0° |
| C12 | C13 | H131 | 120.2° | 120.0° |
| C12 | O15 | C16 | 115.2° | 117.0° |
| O15 | C16 | H162 | 109.5° | 109.5° |
| O15 | C16 | H163 | 109.5° | 109.4° |
| O15 | C16 | H161 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H081 | C08 | H083 | 109.4° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H163 | C16 | H161 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL17 | C04 | N03 | N05 | 178.9° | 179.8° |
| CL17 | C04 | N03 | C02 | 180.0° | 180.0° |
| CL17 | C04 | N05 | C06 | 178.6° | 179.9° |
| N03 | C04 | N05 | C06 | 2.4° | 0.2° |
| C04 | N03 | C02 | C18 | 179.9° | 179.9° |
| C04 | N03 | C02 | C01 | 0.3° | 0.1° |
| N05 | C04 | N03 | C02 | 1.2° | 0.2° |
| C04 | N05 | C06 | C01 | 2.8° | 0.1° |
| C04 | N05 | C06 | N07 | 179.5° | 179.9° |
| N03 | C02 | C18 | C01 | 179.6° | 179.9° |
| N03 | C02 | C18 | C19 | 180.0° | 179.9° |
| N03 | C02 | C01 | C06 | 0.7° | 0.3° |
| N03 | C02 | C01 | S20 | 179.5° | 180.0° |
| N03 | C02 | C18 | H181 | 0.0° | 0.2° |
| N05 | C06 | C01 | C02 | 2.0° | 0.3° |
| N05 | C06 | C01 | N07 | 176.7° | 180.0° |
| N05 | C06 | C01 | S20 | 178.2° | 180.0° |
| N05 | C06 | N07 | C08 | 17.5° | 85.1° |
| N05 | C06 | N07 | C09 | 152.5° | 94.8° |
| C02 | C18 | C19 | H181 | 180.0° | 179.9° |
| C18 | C02 | C01 | C06 | 179.6° | 179.8° |
| C18 | C02 | C01 | S20 | 0.2° | 0.1° |
| C02 | C18 | C19 | S20 | 0.6° | 0.0° |
| C02 | C18 | C19 | H191 | 179.4° | 179.9° |
| C01 | C02 | C18 | C19 | 0.3° | 0.1° |
| C02 | C01 | C06 | S20 | 179.8° | 179.7° |
| C02 | C01 | C06 | N07 | 178.7° | 179.7° |
| C02 | C01 | S20 | C19 | 0.5° | 0.0° |
| C01 | C02 | C18 | H181 | 179.7° | 180.0° |
| C18 | C19 | S20 | C01 | 0.6° | 0.0° |
| C18 | C19 | S20 | H191 | 180.0° | 180.0° |
| C06 | C01 | S20 | C19 | 179.3° | 179.7° |
| C01 | C06 | N07 | C08 | 159.2° | 94.9° |
| C01 | C06 | N07 | C09 | 30.8° | 85.2° |
| N07 | C06 | C01 | S20 | 1.6° | 0.0° |
| C06 | N07 | C08 | C09 | 170.6° | 179.9° |
| C06 | N07 | C09 | C10 | 48.3° | 174.6° |
| C06 | N07 | C09 | C14 | 132.1° | 5.4° |
| C06 | N07 | C08 | H081 | 180.0° | 95.3° |
| C06 | N07 | C08 | H082 | 60.0° | 144.7° |
| C06 | N07 | C08 | H083 | 60.0° | 24.7° |
| C01 | S20 | C19 | H191 | 179.4° | 180.0° |
| S20 | C19 | C18 | H181 | 179.4° | 179.9° |
| C08 | N07 | C09 | C10 | 121.6° | 5.5° |
| C08 | N07 | C09 | C14 | 58.0° | 174.6° |
| N07 | C08 | H081 | H082 | 120.0° | 120.0° |
| N07 | C08 | H081 | H083 | 120.0° | 120.1° |
| N07 | C08 | H082 | H083 | 120.0° | 120.0° |
| N07 | C09 | C10 | C14 | 179.6° | 180.0° |
| N07 | C09 | C10 | C11 | 178.9° | 180.0° |
| N07 | C09 | C14 | C13 | 179.0° | 180.0° |
| N07 | C09 | C10 | H101 | 1.1° | 0.3° |
| C09 | N07 | C08 | H081 | 9.4° | 84.7° |
| C09 | N07 | C08 | H082 | 110.6° | 35.2° |
| C09 | N07 | C08 | H083 | 129.4° | 155.2° |
| N07 | C09 | C14 | H141 | 1.0° | 0.1° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C09 | C14 | C13 | 0.6° | 0.0° |
| C09 | C10 | C11 | H111 | 179.9° | 180.0° |
| C10 | C09 | C14 | H141 | 179.4° | 180.0° |
| C11 | C10 | C09 | C14 | 0.6° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | O15 | 179.8° | 180.0° |
| C09 | C14 | C13 | H141 | 180.0° | 180.0° |
| C09 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | C09 | C10 | H101 | 179.4° | 179.7° |
| C09 | C14 | C13 | H131 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C11 | C12 | C13 | O15 | 179.4° | 179.9° |
| C11 | C12 | O15 | C16 | 6.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.9° | 179.7° |
| C11 | C12 | C13 | H131 | 179.5° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.9° |
| C14 | C13 | C12 | O15 | 179.8° | 180.0° |
| C13 | C12 | O15 | C16 | 174.6° | 0.1° |
| C13 | C12 | C11 | H111 | 179.5° | 180.0° |
| C12 | C13 | C14 | H141 | 179.9° | 179.9° |
| O15 | C12 | C13 | H131 | 0.2° | 0.1° |
| O15 | C12 | C11 | H111 | 0.2° | 0.0° |
| C12 | O15 | C16 | H162 | 180.0° | 180.0° |
| C12 | O15 | C16 | H163 | 60.0° | 60.0° |
| C12 | O15 | C16 | H161 | 60.0° | 60.0° |
| O15 | C16 | H162 | H163 | 120.0° | 119.9° |
| O15 | C16 | H162 | H161 | 120.0° | 120.0° |
| O15 | C16 | H163 | H161 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.3° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H081 | C08 | H082 | H083 | 120.0° | 120.0° |
| H162 | C16 | H163 | H161 | 120.0° | 120.1° |
| H181 | C18 | C19 | H191 | 0.6° | 0.0° |
