A1DFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| N05 | C06 | sing | 1.40Å | 1.43Å | |
| N05 | C02 | sing | 1.35Å | 1.45Å | |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C11 | S12 | sing | 1.81Å | 1.84Å | |
| S12 | C13 | sing | 1.76Å | 1.83Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.31Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C03 | CL1 | sing | 1.80Å | 1.76Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 118.7° | 119.9° |
| C07 | C08 | C09 | 120.2° | 120.1° |
| C08 | C07 | H071 | 120.7° | 120.1° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C07 | C06 | N05 | 124.2° | 120.1° |
| C07 | C06 | C19 | 121.2° | 119.8° |
| C06 | C07 | H071 | 120.7° | 120.0° |
| C06 | N05 | C02 | 125.1° | 120.0° |
| N05 | C06 | C19 | 114.5° | 120.1° |
| C06 | N05 | H051 | 117.5° | 119.9° |
| N05 | C02 | C03 | 116.5° | 120.0° |
| N05 | C02 | O01 | 124.5° | 120.0° |
| C02 | N05 | H051 | 117.4° | 120.1° |
| C03 | C02 | O01 | 119.0° | 120.0° |
| C02 | C03 | H031 | 102.8° | 109.5° |
| C02 | C03 | H1 | 102.8° | 109.5° |
| C02 | C03 | CL1 | 134.9° | 109.5° |
| C08 | C09 | C10 | 120.7° | 120.1° |
| C09 | C08 | H081 | 119.9° | 119.9° |
| C08 | C09 | H091 | 119.7° | 119.9° |
| C06 | C19 | C10 | 120.7° | 120.0° |
| C06 | C19 | H191 | 119.6° | 120.0° |
| C09 | C10 | C19 | 118.5° | 120.1° |
| C09 | C10 | C11 | 122.5° | 119.9° |
| C10 | C09 | H091 | 119.7° | 119.9° |
| C19 | C10 | C11 | 119.0° | 120.0° |
| C10 | C19 | H191 | 119.7° | 120.0° |
| C10 | C11 | S12 | 118.3° | 109.5° |
| C10 | C11 | H111 | 107.2° | 109.5° |
| C10 | C11 | H112 | 107.2° | 109.5° |
| C11 | S12 | C13 | 106.8° | 103.0° |
| S12 | C11 | H111 | 107.2° | 109.4° |
| S12 | C11 | H112 | 107.2° | 109.5° |
| S12 | C13 | C14 | 118.2° | 119.7° |
| S12 | C13 | N18 | 120.5° | 119.7° |
| C15 | C14 | C13 | 119.8° | 119.1° |
| C14 | C15 | C16 | 117.1° | 118.5° |
| C14 | C15 | H151 | 121.5° | 120.8° |
| C15 | C14 | H141 | 120.1° | 120.5° |
| C14 | C13 | N18 | 121.3° | 120.6° |
| C13 | C14 | H141 | 120.1° | 120.4° |
| C15 | C16 | C17 | 120.0° | 119.3° |
| C16 | C15 | H151 | 121.5° | 120.7° |
| C15 | C16 | H161 | 120.0° | 120.3° |
| C13 | N18 | C17 | 120.9° | 121.7° |
| C16 | C17 | N18 | 120.9° | 120.8° |
| C16 | C17 | H171 | 119.5° | 119.5° |
| C17 | C16 | H161 | 120.0° | 120.4° |
| N18 | C17 | H171 | 119.5° | 119.6° |
| H031 | C03 | H1 | 109.5° | 109.5° |
| H031 | C03 | CL1 | 102.8° | 109.5° |
| H1 | C03 | CL1 | 102.8° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C08 | C07 | C06 | N05 | 177.5° | 179.7° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C08 | C07 | C06 | C19 | 2.9° | 0.2° |
| C07 | C08 | C09 | C10 | 0.4° | 0.0° |
| C07 | C08 | C09 | H091 | 179.6° | 179.9° |
| C07 | C06 | N05 | C19 | 175.0° | 179.9° |
| C07 | C06 | N05 | C02 | 121.5° | 144.9° |
| C06 | C07 | C08 | C09 | 1.5° | 0.2° |
| C07 | C06 | C19 | C10 | 3.1° | 0.0° |
| C06 | C07 | C08 | H081 | 178.5° | 180.0° |
| C07 | C06 | C19 | H191 | 176.8° | 180.0° |
| C07 | C06 | N05 | H051 | 58.5° | 35.2° |
| C06 | N05 | C02 | H051 | 180.0° | 179.9° |
| C06 | N05 | C02 | C03 | 178.3° | 175.4° |
| C06 | N05 | C02 | O01 | 3.9° | 4.6° |
| N05 | C06 | C19 | C10 | 178.2° | 179.9° |
| N05 | C06 | C07 | H071 | 2.5° | 0.1° |
| N05 | C06 | C19 | H191 | 1.7° | 0.1° |
| N05 | C02 | C03 | O01 | 177.9° | 180.0° |
| C02 | N05 | C06 | C19 | 63.5° | 35.0° |
| N05 | C02 | C03 | H031 | 52.0° | 60.0° |
| N05 | C02 | C03 | H1 | 61.7° | 60.0° |
| N05 | C02 | C03 | CL1 | 175.1° | 180.0° |
| C02 | C03 | H031 | H1 | 108.8° | 120.0° |
| C02 | C03 | H031 | CL1 | 142.5° | 120.0° |
| C02 | C03 | H1 | CL1 | 142.5° | 120.0° |
| C03 | C02 | N05 | H051 | 1.7° | 4.7° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C19 | 0.6° | 0.2° |
| C08 | C09 | C10 | C11 | 178.9° | 180.0° |
| C09 | C08 | C07 | H071 | 178.5° | 180.0° |
| C06 | C19 | C10 | C09 | 1.9° | 0.2° |
| C06 | C19 | C10 | H191 | 180.0° | 180.0° |
| C06 | C19 | C10 | C11 | 179.7° | 180.0° |
| C19 | C06 | C07 | H071 | 177.1° | 180.0° |
| C19 | C06 | N05 | H051 | 116.5° | 144.9° |
| O01 | C02 | C03 | H031 | 130.1° | 120.0° |
| O01 | C02 | C03 | H1 | 116.2° | 120.0° |
| O01 | C02 | N05 | H051 | 176.0° | 175.3° |
| O01 | C02 | C03 | CL1 | 7.0° | 0.0° |
| C09 | C10 | C19 | C11 | 178.4° | 179.7° |
| C09 | C10 | C11 | S12 | 110.8° | 90.0° |
| C10 | C09 | C08 | H081 | 179.6° | 179.7° |
| C09 | C10 | C11 | H111 | 10.5° | 150.0° |
| C09 | C10 | C11 | H112 | 127.9° | 30.0° |
| C09 | C10 | C19 | H191 | 178.0° | 179.8° |
| C19 | C10 | C11 | S12 | 70.9° | 89.7° |
| C19 | C10 | C09 | H091 | 179.4° | 179.7° |
| C19 | C10 | C11 | H111 | 167.9° | 30.3° |
| C19 | C10 | C11 | H112 | 50.4° | 150.2° |
| C10 | C11 | S12 | H111 | 121.3° | 120.0° |
| C10 | C11 | S12 | H112 | 121.3° | 120.1° |
| C10 | C11 | S12 | C13 | 107.9° | 180.0° |
| C11 | C10 | C09 | H091 | 1.1° | 0.0° |
| C10 | C11 | H111 | H112 | 116.0° | 120.0° |
| C11 | C10 | C19 | H191 | 0.4° | 0.0° |
| C11 | S12 | C13 | C14 | 37.3° | 179.7° |
| C11 | S12 | C13 | N18 | 141.1° | 0.0° |
| S12 | C11 | H111 | H112 | 116.0° | 120.0° |
| S12 | C13 | C14 | C15 | 179.6° | 179.7° |
| S12 | C13 | C14 | N18 | 178.4° | 179.7° |
| S12 | C13 | N18 | C17 | 178.9° | 179.7° |
| C13 | S12 | C11 | H111 | 13.4° | 60.0° |
| C13 | S12 | C11 | H112 | 130.8° | 60.0° |
| S12 | C13 | C14 | H141 | 0.4° | 0.3° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C14 | C13 | N18 | 1.9° | 0.0° |
| C14 | C15 | C16 | C17 | 1.6° | 0.1° |
| C14 | C15 | C16 | H161 | 178.4° | 180.0° |
| C13 | C14 | C15 | C16 | 2.4° | 0.1° |
| C14 | C13 | N18 | C17 | 0.6° | 0.0° |
| C13 | C14 | C15 | H151 | 177.7° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H171 | 179.8° | 179.9° |
| C16 | C15 | C14 | H141 | 177.6° | 180.0° |
| C13 | N18 | C17 | C16 | 0.3° | 0.0° |
| C13 | N18 | C17 | H171 | 179.7° | 180.0° |
| N18 | C13 | C14 | H141 | 178.0° | 180.0° |
| C16 | C17 | N18 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 178.5° | 180.0° |
| N18 | C17 | C16 | H161 | 179.7° | 180.0° |
| H151 | C15 | C14 | H141 | 2.4° | 0.1° |
| H151 | C15 | C16 | H161 | 1.6° | 0.1° |
| H171 | C17 | C16 | H161 | 0.3° | 0.0° |
| H031 | C03 | H1 | CL1 | 108.7° | 120.0° |
| H071 | C07 | C08 | H081 | 1.5° | 0.3° |
| H081 | C08 | C09 | H091 | 0.4° | 0.3° |
