A1CYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.33Å | 1.38Å | |
| C17 | C15 | sing | 1.47Å | 1.60Å | |
| C19 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| N14 | C15 | sing | 1.35Å | 1.52Å | |
| N14 | C13 | sing | 1.40Å | 1.52Å | |
| C20 | C21 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | O16 | doub | 1.22Å | 1.24Å | |
| C13 | C12 | doub | 1.39Å | 1.46Å | Aromatic |
| C21 | C11 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.52Å | |
| O28 | S25 | doub | 1.42Å | 1.54Å | |
| N10 | C09 | sing | 1.39Å | 1.52Å | |
| O27 | S25 | doub | 1.42Å | 1.54Å | |
| N22 | C09 | doub | 1.33Å | 1.38Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.39Å | Aromatic |
| S25 | C23 | sing | 1.76Å | 1.91Å | |
| S25 | C26 | sing | 1.81Å | 1.91Å | |
| C09 | C08 | sing | 1.39Å | 1.45Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.45Å | Aromatic |
| N24 | C07 | sing | 1.33Å | 1.38Å | Aromatic |
| C07 | C04 | sing | 1.48Å | 1.60Å | |
| C04 | C05 | sing | 1.41Å | 1.45Å | Aromatic |
| C04 | C03 | doub | 1.37Å | 1.44Å | Aromatic |
| C05 | N06 | doub | 1.31Å | 1.40Å | Aromatic |
| C03 | N02 | sing | 1.35Å | 1.38Å | Aromatic |
| N06 | N02 | sing | 1.40Å | 1.44Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.53Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C15 | 120.4° | 120.0° |
| C18 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | H1 | 120.0° | 120.0° |
| C17 | C18 | H182 | 120.0° | 120.0° |
| C17 | C15 | N14 | 117.8° | 120.0° |
| C17 | C15 | O16 | 120.7° | 120.0° |
| C15 | C17 | H171 | 119.8° | 120.0° |
| C20 | C19 | C13 | 120.4° | 120.1° |
| C19 | C20 | C21 | 119.4° | 120.2° |
| C19 | C20 | H201 | 120.3° | 119.9° |
| C20 | C19 | H191 | 119.8° | 120.0° |
| C19 | C13 | N14 | 116.2° | 120.0° |
| C19 | C13 | C12 | 120.3° | 119.9° |
| C13 | C19 | H191 | 119.8° | 119.9° |
| C15 | N14 | C13 | 123.4° | 120.0° |
| N14 | C15 | O16 | 121.5° | 120.0° |
| C15 | N14 | H141 | 118.3° | 119.9° |
| N14 | C13 | C12 | 123.5° | 120.1° |
| C13 | N14 | H141 | 118.3° | 120.1° |
| C20 | C21 | C11 | 120.7° | 120.1° |
| C21 | C20 | H201 | 120.3° | 119.9° |
| C20 | C21 | H211 | 119.6° | 119.9° |
| C13 | C12 | C11 | 119.1° | 119.9° |
| C13 | C12 | H121 | 120.5° | 120.1° |
| C21 | C11 | C12 | 120.1° | 119.9° |
| C21 | C11 | N10 | 115.8° | 120.0° |
| C11 | C21 | H211 | 119.6° | 120.0° |
| C12 | C11 | N10 | 124.2° | 120.0° |
| C11 | C12 | H121 | 120.5° | 120.1° |
| C11 | N10 | C09 | 124.8° | 120.0° |
| C11 | N10 | H101 | 117.6° | 120.0° |
| O28 | S25 | O27 | 101.2° | 121.0° |
| O28 | S25 | C23 | 111.8° | 104.3° |
| O28 | S25 | C26 | 111.1° | 110.6° |
| N10 | C09 | N22 | 122.8° | 120.5° |
| N10 | C09 | C08 | 117.8° | 120.4° |
| C09 | N10 | H101 | 117.6° | 120.0° |
| O27 | S25 | C23 | 111.5° | 104.3° |
| O27 | S25 | C26 | 111.3° | 110.5° |
| C09 | N22 | C23 | 120.7° | 120.9° |
| N22 | C09 | C08 | 119.4° | 119.0° |
| N22 | C23 | S25 | 119.8° | 119.0° |
| N22 | C23 | N24 | 121.5° | 122.0° |
| C23 | S25 | C26 | 109.7° | 104.4° |
| S25 | C23 | N24 | 118.8° | 119.0° |
| S25 | C26 | H262 | 109.5° | 109.5° |
| S25 | C26 | H261 | 109.4° | 109.5° |
| S25 | C26 | H263 | 109.5° | 109.5° |
| C09 | C08 | C07 | 118.2° | 118.2° |
| C09 | C08 | H081 | 120.9° | 120.9° |
| C23 | N24 | C07 | 120.9° | 120.9° |
| C08 | C07 | N24 | 119.3° | 118.9° |
| C08 | C07 | C04 | 119.6° | 120.5° |
| C07 | C08 | H081 | 120.9° | 120.9° |
| N24 | C07 | C04 | 121.1° | 120.6° |
| C07 | C04 | C05 | 125.9° | 126.2° |
| C07 | C04 | C03 | 126.5° | 126.3° |
| C05 | C04 | C03 | 107.6° | 107.5° |
| C04 | C05 | N06 | 107.7° | 108.0° |
| C04 | C05 | H051 | 126.2° | 126.0° |
| C04 | C03 | N02 | 107.5° | 107.6° |
| C04 | C03 | H031 | 126.3° | 126.2° |
| C05 | N06 | N02 | 107.4° | 108.6° |
| N06 | C05 | H051 | 126.1° | 126.0° |
| C03 | N02 | N06 | 109.8° | 108.3° |
| C03 | N02 | C01 | 125.1° | 125.8° |
| N02 | C03 | H031 | 126.2° | 126.2° |
| N06 | N02 | C01 | 125.1° | 125.9° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| H1 | C18 | H182 | 120.0° | 120.0° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.4° |
| H262 | C26 | H263 | 109.4° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C15 | H171 | 180.0° | 180.0° |
| C18 | C17 | C15 | N14 | 152.6° | 180.0° |
| C18 | C17 | C15 | O16 | 27.3° | 0.1° |
| C17 | C18 | H1 | H182 | 180.0° | 180.0° |
| C17 | C15 | N14 | O16 | 179.9° | 179.9° |
| C17 | C15 | N14 | C13 | 179.9° | 174.9° |
| C15 | C17 | C18 | H1 | 180.0° | 180.0° |
| C15 | C17 | C18 | H182 | 0.0° | 0.0° |
| C17 | C15 | N14 | H141 | 0.1° | 5.0° |
| C20 | C19 | C13 | H191 | 180.0° | 180.0° |
| C20 | C19 | C13 | N14 | 179.9° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C20 | C19 | C13 | C12 | 0.3° | 0.0° |
| C19 | C20 | C21 | C11 | 0.1° | 0.1° |
| C19 | C20 | C21 | H211 | 179.9° | 179.9° |
| C19 | C13 | N14 | C15 | 169.9° | 145.5° |
| C19 | C13 | N14 | C12 | 179.6° | 179.7° |
| C13 | C19 | C20 | C21 | 0.2° | 0.1° |
| C19 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C19 | C20 | H201 | 179.8° | 180.0° |
| C19 | C13 | C12 | H121 | 179.8° | 180.0° |
| C19 | C13 | N14 | H141 | 10.1° | 34.6° |
| C15 | N14 | C13 | H141 | 180.0° | 179.9° |
| C15 | N14 | C13 | C12 | 10.5° | 34.3° |
| N14 | C15 | C17 | H171 | 27.4° | 0.1° |
| C13 | N14 | C15 | O16 | 0.0° | 5.2° |
| N14 | C13 | C12 | C11 | 179.9° | 179.7° |
| N14 | C13 | C19 | H191 | 0.1° | 0.2° |
| N14 | C13 | C12 | H121 | 0.2° | 0.2° |
| C20 | C21 | C11 | H211 | 180.0° | 180.0° |
| C20 | C21 | C11 | C12 | 0.0° | 0.1° |
| C20 | C21 | C11 | N10 | 179.9° | 180.0° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| O16 | C15 | C17 | H171 | 152.7° | 180.0° |
| O16 | C15 | N14 | H141 | 180.0° | 174.9° |
| C13 | C12 | C11 | C21 | 0.1° | 0.1° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 180.0° | 180.0° |
| C12 | C13 | C19 | H191 | 179.7° | 180.0° |
| C12 | C13 | N14 | H141 | 169.5° | 145.7° |
| C21 | C11 | C12 | N10 | 179.9° | 179.9° |
| C21 | C11 | N10 | C09 | 171.6° | 32.9° |
| C11 | C21 | C20 | H201 | 179.9° | 180.0° |
| C21 | C11 | N10 | H101 | 8.4° | 147.1° |
| C21 | C11 | C12 | H121 | 179.9° | 180.0° |
| C12 | C11 | N10 | C09 | 8.5° | 147.2° |
| C12 | C11 | C21 | H211 | 180.0° | 179.9° |
| C12 | C11 | N10 | H101 | 171.4° | 32.8° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | N22 | 20.9° | 5.8° |
| C11 | N10 | C09 | C08 | 159.9° | 174.2° |
| N10 | C11 | C21 | H211 | 0.1° | 0.0° |
| N10 | C11 | C12 | H121 | 0.0° | 0.1° |
| O28 | S25 | O27 | C23 | 118.9° | 116.8° |
| O28 | S25 | O27 | C26 | 118.1° | 131.5° |
| O28 | S25 | C23 | N22 | 0.9° | 153.4° |
| O28 | S25 | C23 | C26 | 123.8° | 116.1° |
| O28 | S25 | C23 | N24 | 178.8° | 26.1° |
| O28 | S25 | C26 | H262 | 180.0° | 68.3° |
| O28 | S25 | C26 | H261 | 60.0° | 51.6° |
| O28 | S25 | C26 | H263 | 60.0° | 171.7° |
| N10 | C09 | N22 | C08 | 179.2° | 180.0° |
| N10 | C09 | N22 | C23 | 179.6° | 180.0° |
| N10 | C09 | C08 | C07 | 179.5° | 180.0° |
| N10 | C09 | C08 | H081 | 0.5° | 0.0° |
| O27 | S25 | C23 | N22 | 111.5° | 25.6° |
| O27 | S25 | C23 | C26 | 123.8° | 116.1° |
| O27 | S25 | C23 | N24 | 68.8° | 153.9° |
| O27 | S25 | C26 | H262 | 68.1° | 68.4° |
| O27 | S25 | C26 | H261 | 171.9° | 171.6° |
| O27 | S25 | C26 | H263 | 51.9° | 51.6° |
| C09 | N22 | C23 | S25 | 179.5° | 179.8° |
| C09 | N22 | C23 | N24 | 0.2° | 0.3° |
| N22 | C09 | C08 | C07 | 0.2° | 0.0° |
| N22 | C09 | N10 | H101 | 159.1° | 174.2° |
| N22 | C09 | C08 | H081 | 179.8° | 180.0° |
| N22 | C23 | S25 | N24 | 179.7° | 179.5° |
| N22 | C23 | S25 | C26 | 124.7° | 90.5° |
| C23 | N22 | C09 | C08 | 0.4° | 0.0° |
| N22 | C23 | N24 | C07 | 0.1° | 0.6° |
| S25 | C23 | N24 | C07 | 179.9° | 180.0° |
| C23 | S25 | C26 | H262 | 55.8° | 180.0° |
| C23 | S25 | C26 | H261 | 64.1° | 60.0° |
| C23 | S25 | C26 | H263 | 175.8° | 60.0° |
| C26 | S25 | C23 | N24 | 55.0° | 90.0° |
| S25 | C26 | H262 | H261 | 120.0° | 120.0° |
| S25 | C26 | H262 | H263 | 120.0° | 120.0° |
| S25 | C26 | H261 | H263 | 120.0° | 120.1° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | N24 | 0.1° | 0.2° |
| C09 | C08 | C07 | C04 | 179.7° | 180.0° |
| C08 | C09 | N10 | H101 | 20.1° | 5.7° |
| C23 | N24 | C07 | C08 | 0.3° | 0.5° |
| C23 | N24 | C07 | C04 | 179.9° | 179.7° |
| C08 | C07 | N24 | C04 | 179.6° | 179.7° |
| C08 | C07 | C04 | C05 | 10.9° | 5.0° |
| C08 | C07 | C04 | C03 | 168.7° | 175.1° |
| N24 | C07 | C04 | C05 | 169.5° | 175.3° |
| N24 | C07 | C04 | C03 | 10.9° | 4.7° |
| N24 | C07 | C08 | H081 | 179.9° | 179.7° |
| C07 | C04 | C05 | C03 | 179.6° | 180.0° |
| C07 | C04 | C05 | N06 | 179.8° | 180.0° |
| C07 | C04 | C03 | N02 | 179.8° | 180.0° |
| C07 | C04 | C03 | H031 | 0.2° | 0.2° |
| C07 | C04 | C05 | H051 | 0.2° | 0.0° |
| C04 | C07 | C08 | H081 | 0.3° | 0.0° |
| C04 | C05 | N06 | H051 | 180.0° | 180.0° |
| C05 | C04 | C03 | N02 | 0.2° | 0.0° |
| C04 | C05 | N06 | N02 | 0.1° | 0.0° |
| C05 | C04 | C03 | H031 | 179.8° | 179.8° |
| C03 | C04 | C05 | N06 | 0.2° | 0.0° |
| C04 | C03 | N02 | H031 | 180.0° | 179.8° |
| C04 | C03 | N02 | N06 | 0.1° | 0.0° |
| C04 | C03 | N02 | C01 | 179.9° | 179.8° |
| C03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C05 | N06 | N02 | C03 | 0.0° | 0.0° |
| C05 | N06 | N02 | C01 | 179.8° | 179.8° |
| C03 | N02 | N06 | C01 | 179.8° | 179.8° |
| C03 | N02 | C01 | H012 | 179.8° | 90.0° |
| C03 | N02 | C01 | H013 | 59.8° | 150.0° |
| C03 | N02 | C01 | H011 | 60.2° | 30.0° |
| N06 | N02 | C01 | H012 | 0.0° | 90.2° |
| N06 | N02 | C01 | H013 | 120.0° | 29.7° |
| N06 | N02 | C01 | H011 | 120.0° | 149.7° |
| N06 | N02 | C03 | H031 | 179.8° | 179.8° |
| N02 | N06 | C05 | H051 | 179.9° | 180.0° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 0.1° | 0.0° |
| H171 | C17 | C18 | H1 | 0.0° | 0.0° |
| H171 | C17 | C18 | H182 | 180.0° | 180.0° |
| H201 | C20 | C21 | H211 | 0.1° | 0.0° |
| H201 | C20 | C19 | H191 | 0.2° | 0.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H262 | C26 | H261 | H263 | 120.0° | 120.0° |
