A1DIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | O20 | doub | 1.21Å | 1.19Å | |
| N03 | C04 | sing | 1.40Å | 1.45Å | |
| C19 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.52Å | |
| C07 | N08 | sing | 1.35Å | 1.45Å | |
| C07 | O16 | doub | 1.22Å | 1.18Å | |
| N08 | C09 | sing | 1.40Å | 1.44Å | |
| C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.40Å | |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | CL1 | sing | 1.80Å | 1.77Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| 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 | |
| O12 | H121 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 118.1° | 120.0° |
| C01 | C02 | O20 | 120.6° | 120.0° |
| C02 | C01 | CL1 | 112.0° | 109.5° |
| C02 | C01 | H011 | 108.8° | 109.5° |
| C02 | C01 | H012 | 108.8° | 109.4° |
| N03 | C02 | O20 | 121.3° | 120.0° |
| C02 | N03 | C04 | 122.1° | 120.0° |
| C02 | N03 | H031 | 119.0° | 120.0° |
| N03 | C04 | C19 | 119.1° | 120.0° |
| N03 | C04 | C05 | 121.1° | 120.0° |
| C04 | N03 | H031 | 118.9° | 120.0° |
| C04 | C19 | C18 | 120.5° | 120.2° |
| C19 | C04 | C05 | 119.9° | 120.0° |
| C04 | C19 | H191 | 119.7° | 119.9° |
| C19 | C18 | C17 | 119.7° | 120.3° |
| C19 | C18 | H181 | 120.1° | 119.9° |
| C18 | C19 | H191 | 119.8° | 119.9° |
| C04 | C05 | C06 | 119.4° | 119.8° |
| C04 | C05 | H051 | 120.3° | 120.2° |
| C18 | C17 | C06 | 119.6° | 119.9° |
| C18 | C17 | H171 | 120.2° | 120.0° |
| C17 | C18 | H181 | 120.2° | 119.8° |
| C05 | C06 | C17 | 120.9° | 119.8° |
| C05 | C06 | C07 | 120.1° | 120.1° |
| C06 | C05 | H051 | 120.3° | 120.1° |
| C17 | C06 | C07 | 119.0° | 120.1° |
| C06 | C17 | H171 | 120.2° | 120.0° |
| C06 | C07 | N08 | 118.4° | 120.0° |
| C06 | C07 | O16 | 119.6° | 120.0° |
| N08 | C07 | O16 | 122.0° | 120.0° |
| C07 | N08 | C09 | 121.9° | 120.0° |
| C07 | N08 | H081 | 119.0° | 120.0° |
| N08 | C09 | C10 | 117.6° | 120.0° |
| N08 | C09 | C15 | 122.4° | 120.0° |
| C09 | N08 | H081 | 119.0° | 120.0° |
| C10 | C09 | C15 | 120.1° | 120.0° |
| C09 | C10 | C11 | 120.0° | 119.8° |
| C09 | C10 | H101 | 120.0° | 120.1° |
| C09 | C15 | C14 | 119.9° | 120.0° |
| C09 | C15 | H151 | 120.0° | 120.0° |
| C10 | C11 | O12 | 119.3° | 120.0° |
| C10 | C11 | C13 | 120.2° | 120.0° |
| C11 | C10 | H101 | 120.0° | 120.1° |
| C15 | C14 | C13 | 119.9° | 120.1° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| C15 | C14 | H141 | 120.1° | 119.9° |
| O12 | C11 | C13 | 120.5° | 120.0° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| C11 | C13 | C14 | 119.9° | 120.0° |
| C11 | C13 | H131 | 120.1° | 120.0° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.0° | 119.9° |
| CL1 | C01 | H011 | 108.8° | 109.5° |
| CL1 | C01 | H012 | 108.9° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | O20 | 179.7° | 179.9° |
| C01 | C02 | N03 | C04 | 178.9° | 174.9° |
| C02 | C01 | CL1 | H011 | 120.4° | 120.0° |
| C02 | C01 | CL1 | H012 | 120.4° | 119.9° |
| C02 | C01 | H011 | H012 | 118.8° | 120.0° |
| C01 | C02 | N03 | H031 | 1.1° | 5.1° |
| C02 | N03 | C04 | H031 | 180.0° | 180.0° |
| C02 | N03 | C04 | C19 | 129.0° | 33.9° |
| C02 | N03 | C04 | C05 | 51.1° | 146.6° |
| N03 | C02 | C01 | CL1 | 27.6° | 180.0° |
| N03 | C02 | C01 | H011 | 92.7° | 60.0° |
| N03 | C02 | C01 | H012 | 148.0° | 60.0° |
| O20 | C02 | N03 | C04 | 0.7° | 5.0° |
| O20 | C02 | C01 | CL1 | 152.7° | 0.0° |
| O20 | C02 | C01 | H011 | 86.9° | 120.0° |
| O20 | C02 | C01 | H012 | 32.3° | 120.0° |
| O20 | C02 | N03 | H031 | 179.3° | 175.0° |
| N03 | C04 | C19 | C05 | 179.9° | 179.4° |
| N03 | C04 | C19 | C18 | 179.9° | 179.7° |
| N03 | C04 | C05 | C06 | 179.8° | 179.9° |
| N03 | C04 | C05 | H051 | 0.2° | 0.5° |
| N03 | C04 | C19 | H191 | 0.1° | 0.5° |
| C04 | C19 | C18 | H191 | 180.0° | 179.8° |
| C04 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C04 | C05 | C06 | 0.1° | 0.5° |
| C19 | C04 | C05 | H051 | 179.9° | 180.0° |
| C04 | C19 | C18 | H181 | 180.0° | 180.0° |
| C19 | C04 | N03 | H031 | 51.0° | 146.1° |
| C18 | C19 | C04 | C05 | 0.1° | 0.3° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C06 | 0.2° | 0.0° |
| C19 | C18 | C17 | H171 | 179.8° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 179.5° |
| C04 | C05 | C06 | C17 | 0.3° | 0.5° |
| C04 | C05 | C06 | C07 | 179.6° | 179.5° |
| C05 | C04 | C19 | H191 | 179.9° | 180.0° |
| C05 | C04 | N03 | H031 | 128.9° | 33.4° |
| C18 | C17 | C06 | C05 | 0.4° | 0.2° |
| C18 | C17 | C06 | H171 | 180.0° | 179.7° |
| C18 | C17 | C06 | C07 | 179.7° | 179.7° |
| C17 | C18 | C19 | H191 | 180.0° | 179.8° |
| C05 | C06 | C17 | C07 | 179.3° | 180.0° |
| C05 | C06 | C07 | N08 | 20.6° | 180.0° |
| C05 | C06 | C07 | O16 | 161.1° | 0.1° |
| C05 | C06 | C17 | H171 | 179.6° | 179.9° |
| C17 | C06 | C07 | N08 | 158.7° | 0.0° |
| C17 | C06 | C07 | O16 | 19.6° | 179.9° |
| C17 | C06 | C05 | H051 | 179.7° | 180.0° |
| C06 | C17 | C18 | H181 | 179.8° | 180.0° |
| C06 | C07 | N08 | O16 | 178.2° | 179.9° |
| C06 | C07 | N08 | C09 | 178.6° | 175.3° |
| C07 | C06 | C17 | H171 | 0.3° | 0.0° |
| C07 | C06 | C05 | H051 | 0.4° | 0.0° |
| C06 | C07 | N08 | H081 | 1.4° | 4.6° |
| C07 | N08 | C09 | H081 | 180.0° | 180.0° |
| C07 | N08 | C09 | C10 | 153.3° | 144.4° |
| C07 | N08 | C09 | C15 | 25.6° | 35.7° |
| O16 | C07 | N08 | C09 | 0.3° | 4.6° |
| O16 | C07 | N08 | H081 | 179.7° | 175.4° |
| N08 | C09 | C10 | C15 | 179.0° | 179.9° |
| N08 | C09 | C10 | C11 | 179.6° | 180.0° |
| N08 | C09 | C15 | C14 | 179.4° | 179.4° |
| N08 | C09 | C10 | H101 | 0.4° | 0.4° |
| N08 | C09 | C15 | H151 | 0.6° | 0.2° |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C10 | C09 | C15 | C14 | 0.5° | 0.5° |
| C09 | C10 | C11 | O12 | 179.7° | 179.7° |
| C09 | C10 | C11 | C13 | 0.4° | 0.4° |
| C10 | C09 | C15 | H151 | 179.5° | 179.7° |
| C10 | C09 | N08 | H081 | 26.7° | 35.5° |
| C15 | C09 | C10 | C11 | 0.6° | 0.1° |
| C09 | C15 | C14 | H151 | 180.0° | 179.2° |
| C09 | C15 | C14 | C13 | 0.1° | 0.8° |
| C15 | C09 | C10 | H101 | 179.4° | 179.7° |
| C09 | C15 | C14 | H141 | 179.9° | 179.3° |
| C15 | C09 | N08 | H081 | 154.4° | 144.4° |
| C10 | C11 | O12 | C13 | 179.9° | 179.9° |
| C10 | C11 | C13 | C14 | 0.0° | 0.1° |
| C10 | C11 | C13 | H131 | 180.0° | 180.0° |
| C10 | C11 | O12 | H121 | 180.0° | 90.0° |
| C15 | C14 | C13 | C11 | 0.2° | 0.5° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 179.8° | 179.5° |
| O12 | C11 | C13 | C14 | 179.9° | 180.0° |
| O12 | C11 | C10 | H101 | 0.3° | 0.1° |
| O12 | C11 | C13 | H131 | 0.1° | 0.0° |
| C11 | C13 | C14 | H131 | 180.0° | 180.0° |
| C13 | C11 | C10 | H101 | 179.7° | 180.0° |
| C11 | C13 | C14 | H141 | 179.8° | 179.6° |
| C13 | C11 | O12 | H121 | 0.0° | 89.9° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| CL1 | C01 | H011 | H012 | 118.9° | 120.0° |
| H131 | C13 | C14 | H141 | 0.2° | 0.4° |
| H151 | C15 | C14 | H141 | 0.1° | 0.1° |
| H171 | C17 | C18 | H181 | 0.2° | 0.3° |
| H181 | C18 | C19 | H191 | 0.0° | 0.2° |
