A1DFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.55Å | |
| O20 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | N03 | sing | 1.35Å | 1.48Å | |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| N03 | C04 | sing | 1.40Å | 1.48Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.44Å | |
| C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.46Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.55Å | |
| C07 | O16 | doub | 1.22Å | 1.19Å | |
| C06 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C01 | CL1 | sing | 1.80Å | 2.48Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O20 | 120.1° | 120.0° |
| C01 | C02 | N03 | 118.0° | 120.0° |
| C02 | C01 | H012 | 113.2° | 109.4° |
| C02 | C01 | H011 | 113.2° | 109.5° |
| C02 | C01 | CL1 | 94.0° | 109.5° |
| O20 | C02 | N03 | 121.8° | 120.0° |
| C02 | N03 | C04 | 123.0° | 120.0° |
| C02 | N03 | H031 | 118.5° | 120.0° |
| C14 | C13 | C15 | 118.9° | 120.0° |
| C14 | C13 | C12 | 120.9° | 119.9° |
| C13 | C14 | H142 | 109.5° | 109.4° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.4° |
| N03 | C04 | C05 | 121.5° | 120.0° |
| N03 | C04 | C19 | 118.7° | 120.0° |
| C04 | N03 | H031 | 118.5° | 120.0° |
| C15 | C13 | C12 | 120.2° | 120.0° |
| C13 | C15 | C09 | 119.8° | 120.0° |
| C13 | C15 | H151 | 120.1° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.2° |
| C13 | C12 | H121 | 120.0° | 119.9° |
| C15 | C09 | N08 | 118.8° | 120.1° |
| C15 | C09 | C10 | 120.4° | 119.9° |
| C09 | C15 | H151 | 120.1° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | H111 | 120.2° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| N08 | C09 | C10 | 120.8° | 120.1° |
| C09 | N08 | C07 | 119.3° | 120.0° |
| C09 | N08 | H081 | 120.4° | 120.0° |
| C09 | C10 | C11 | 119.9° | 119.9° |
| C09 | C10 | H101 | 120.0° | 120.1° |
| C11 | C10 | H101 | 120.1° | 120.0° |
| C10 | C11 | H111 | 120.2° | 120.0° |
| N08 | C07 | C06 | 119.6° | 120.0° |
| N08 | C07 | O16 | 120.2° | 120.0° |
| C07 | N08 | H081 | 120.4° | 120.0° |
| C04 | C05 | C06 | 119.6° | 119.8° |
| C05 | C04 | C19 | 119.8° | 120.0° |
| C04 | C05 | H051 | 120.2° | 120.2° |
| C05 | C06 | C07 | 119.7° | 120.1° |
| C05 | C06 | C17 | 120.6° | 119.8° |
| C06 | C05 | H051 | 120.2° | 120.1° |
| C04 | C19 | C18 | 120.5° | 120.2° |
| C04 | C19 | H191 | 119.8° | 119.9° |
| C06 | C07 | O16 | 120.2° | 120.0° |
| C07 | C06 | C17 | 119.6° | 120.1° |
| C06 | C17 | C18 | 119.9° | 120.0° |
| C06 | C17 | H171 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.2° |
| C19 | C18 | H181 | 120.2° | 119.9° |
| C18 | C19 | H191 | 119.7° | 119.8° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | H181 | 120.2° | 119.9° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | CL1 | 113.2° | 109.5° |
| H011 | C01 | CL1 | 113.2° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H143 | C14 | H141 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O20 | N03 | 179.1° | 180.0° |
| C01 | C02 | N03 | C04 | 179.3° | 174.9° |
| C02 | C01 | H012 | H011 | 127.3° | 120.0° |
| C02 | C01 | H012 | CL1 | 105.5° | 120.0° |
| C02 | C01 | H011 | CL1 | 105.5° | 120.1° |
| C01 | C02 | N03 | H031 | 0.7° | 5.0° |
| O20 | C02 | N03 | C04 | 0.2° | 5.1° |
| O20 | C02 | C01 | H012 | 152.1° | 120.0° |
| O20 | C02 | C01 | H011 | 26.8° | 120.1° |
| O20 | C02 | N03 | H031 | 179.8° | 174.9° |
| O20 | C02 | C01 | CL1 | 90.5° | 0.0° |
| C02 | N03 | C04 | H031 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 11.1° | 33.9° |
| C02 | N03 | C04 | C19 | 170.2° | 146.7° |
| N03 | C02 | C01 | H012 | 27.0° | 60.0° |
| N03 | C02 | C01 | H011 | 152.3° | 59.9° |
| N03 | C02 | C01 | CL1 | 90.3° | 180.0° |
| C14 | C13 | C15 | C12 | 179.9° | 179.9° |
| C14 | C13 | C15 | C09 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C14 | C13 | C15 | H151 | 0.1° | 0.2° |
| C14 | C13 | C12 | H121 | 0.1° | 0.2° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H141 | 120.0° | 119.9° |
| C13 | C14 | H143 | H141 | 120.0° | 120.0° |
| N03 | C04 | C05 | C19 | 178.6° | 179.4° |
| N03 | C04 | C05 | C06 | 180.0° | 179.7° |
| N03 | C04 | C19 | C18 | 179.5° | 180.0° |
| N03 | C04 | C05 | H051 | 0.0° | 0.6° |
| N03 | C04 | C19 | H191 | 0.5° | 0.6° |
| C13 | C15 | C09 | H151 | 180.0° | 179.8° |
| C15 | C13 | C12 | C11 | 0.2° | 0.2° |
| C13 | C15 | C09 | N08 | 180.0° | 180.0° |
| C13 | C15 | C09 | C10 | 0.2° | 0.1° |
| C15 | C13 | C12 | H121 | 179.8° | 180.0° |
| C15 | C13 | C14 | H142 | 90.1° | 90.0° |
| C15 | C13 | C14 | H143 | 149.9° | 150.0° |
| C15 | C13 | C14 | H141 | 30.0° | 30.0° |
| C12 | C13 | C15 | C09 | 0.3° | 0.2° |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C12 | C13 | C15 | H151 | 179.7° | 180.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H142 | 90.1° | 89.9° |
| C12 | C13 | C14 | H143 | 30.0° | 30.2° |
| C12 | C13 | C14 | H141 | 149.9° | 150.2° |
| C15 | C09 | N08 | C10 | 179.8° | 179.9° |
| C15 | C09 | C10 | C11 | 0.0° | 0.3° |
| C15 | C09 | N08 | C07 | 135.9° | 144.3° |
| C15 | C09 | C10 | H101 | 180.0° | 179.9° |
| C15 | C09 | N08 | H081 | 44.1° | 35.6° |
| C12 | C11 | C10 | C09 | 0.1° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | H101 | 179.9° | 179.9° |
| N08 | C09 | C10 | C11 | 179.8° | 179.7° |
| C09 | N08 | C07 | H081 | 180.0° | 179.9° |
| C09 | N08 | C07 | C06 | 179.5° | 175.4° |
| C09 | N08 | C07 | O16 | 1.1° | 4.7° |
| N08 | C09 | C10 | H101 | 0.2° | 0.1° |
| N08 | C09 | C15 | H151 | 0.0° | 0.2° |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C10 | C09 | N08 | C07 | 44.2° | 35.6° |
| C10 | C09 | C15 | H151 | 179.9° | 179.7° |
| C09 | C10 | C11 | H111 | 179.9° | 179.7° |
| C10 | C09 | N08 | H081 | 135.8° | 144.5° |
| C10 | C11 | C12 | H121 | 180.0° | 179.7° |
| N08 | C07 | C06 | C05 | 18.4° | 179.9° |
| N08 | C07 | C06 | O16 | 178.4° | 179.9° |
| N08 | C07 | C06 | C17 | 160.5° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 179.2° |
| C04 | C05 | C06 | C07 | 179.6° | 179.4° |
| C04 | C05 | C06 | C17 | 1.5° | 0.5° |
| C05 | C04 | C19 | C18 | 0.8° | 0.6° |
| C05 | C04 | C19 | H191 | 179.1° | 180.0° |
| C05 | C04 | N03 | H031 | 168.9° | 146.1° |
| C06 | C05 | C04 | C19 | 1.4° | 0.8° |
| C05 | C06 | C07 | C17 | 178.9° | 180.0° |
| C05 | C06 | C07 | O16 | 160.0° | 0.0° |
| C05 | C06 | C17 | C18 | 1.0° | 0.0° |
| C05 | C06 | C17 | H171 | 178.9° | 179.7° |
| C04 | C19 | C18 | H191 | 180.0° | 179.4° |
| C04 | C19 | C18 | C17 | 0.4° | 0.1° |
| C19 | C04 | C05 | H051 | 178.6° | 180.0° |
| C04 | C19 | C18 | H181 | 179.6° | 180.0° |
| C19 | C04 | N03 | H031 | 9.8° | 33.4° |
| C07 | C06 | C17 | C18 | 179.9° | 180.0° |
| C07 | C06 | C17 | H171 | 0.0° | 0.4° |
| C07 | C06 | C05 | H051 | 0.4° | 0.3° |
| C06 | C07 | N08 | H081 | 0.5° | 4.5° |
| O16 | C07 | C06 | C17 | 21.1° | 180.0° |
| O16 | C07 | N08 | H081 | 178.9° | 175.4° |
| C06 | C17 | C18 | C19 | 0.5° | 0.2° |
| C06 | C17 | C18 | H171 | 180.0° | 179.7° |
| C17 | C06 | C05 | H051 | 178.5° | 179.7° |
| C06 | C17 | C18 | H181 | 179.5° | 179.7° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | H171 | 179.5° | 179.9° |
| C17 | C18 | C19 | H191 | 179.6° | 179.5° |
| H101 | C10 | C11 | H111 | 0.1° | 0.1° |
| H171 | C17 | C18 | H181 | 0.5° | 0.0° |
| H012 | C01 | H011 | CL1 | 127.3° | 120.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.2° |
| H142 | C14 | H143 | H141 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 0.4° | 0.6° |
