Y57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | NZ | sing | 1.47Å | 1.46Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| NZ | C10 | sing | 1.47Å | 1.46Å | |
| NZ | CE | sing | 1.47Å | 1.43Å | |
| CE | CD | sing | 1.53Å | 1.52Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| CG | CB | sing | 1.53Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| C02 | H15 | sing | 1.08Å | 1.08Å | |
| C03 | H16 | sing | 1.08Å | 1.08Å | |
| C04 | H17 | sing | 1.08Å | 1.08Å | |
| C05 | H18 | sing | 1.08Å | 1.08Å | |
| C06 | H19 | sing | 1.08Å | 1.08Å | |
| C07 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 119.8° | 120.0° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C05 | C04 | H17 | 120.1° | 120.0° |
| C04 | C05 | H18 | 120.0° | 120.0° |
| C04 | C03 | C02 | 120.2° | 120.0° |
| C04 | C03 | H16 | 119.9° | 120.0° |
| C03 | C04 | H17 | 120.1° | 120.0° |
| C05 | C06 | C01 | 120.3° | 120.0° |
| C06 | C05 | H18 | 120.0° | 120.1° |
| C05 | C06 | H19 | 119.9° | 119.9° |
| C03 | C02 | C01 | 120.1° | 120.0° |
| C03 | C02 | H15 | 119.9° | 120.0° |
| C02 | C03 | H16 | 119.9° | 120.0° |
| C06 | C01 | C02 | 119.7° | 120.0° |
| C06 | C01 | C07 | 120.3° | 120.0° |
| C01 | C06 | H19 | 119.9° | 120.0° |
| C02 | C01 | C07 | 120.0° | 120.0° |
| C01 | C02 | H15 | 120.0° | 120.1° |
| C01 | C07 | C08 | 112.5° | 109.5° |
| C01 | C07 | H20 | 108.7° | 109.5° |
| C01 | C07 | H21 | 108.7° | 109.5° |
| C07 | C08 | NZ | 110.5° | 109.5° |
| C08 | C07 | H20 | 108.7° | 109.5° |
| C08 | C07 | H21 | 108.7° | 109.5° |
| C07 | C08 | H22 | 109.2° | 109.5° |
| C07 | C08 | H23 | 109.2° | 109.5° |
| C08 | NZ | C10 | 109.9° | 111.0° |
| C08 | NZ | CE | 111.2° | 111.0° |
| NZ | C08 | H22 | 109.2° | 109.5° |
| NZ | C08 | H23 | 109.2° | 109.5° |
| C12 | C10 | C11 | 112.2° | 109.4° |
| C12 | C10 | NZ | 110.0° | 109.5° |
| C12 | C10 | H1 | 107.8° | 109.5° |
| C10 | C12 | H27 | 109.5° | 109.5° |
| C10 | C12 | H28 | 109.5° | 109.5° |
| C10 | C12 | H29 | 109.5° | 109.5° |
| C11 | C10 | NZ | 110.2° | 109.4° |
| C11 | C10 | H1 | 107.8° | 109.5° |
| C10 | C11 | H24 | 109.5° | 109.5° |
| C10 | C11 | H25 | 109.5° | 109.5° |
| C10 | C11 | H26 | 109.4° | 109.5° |
| C10 | NZ | CE | 112.3° | 111.0° |
| NZ | C10 | H1 | 108.7° | 109.5° |
| NZ | CE | CD | 116.4° | 109.5° |
| NZ | CE | HE2 | 107.7° | 109.4° |
| NZ | CE | HE3 | 107.7° | 109.4° |
| CE | CD | CG | 111.5° | 109.4° |
| CE | CD | HD2 | 109.0° | 109.5° |
| CE | CD | HD3 | 109.0° | 109.5° |
| CD | CE | HE2 | 107.7° | 109.5° |
| CD | CE | HE3 | 107.7° | 109.5° |
| CD | CG | CB | 111.2° | 109.4° |
| CD | CG | HG2 | 109.0° | 109.5° |
| CD | CG | HG3 | 109.0° | 109.5° |
| CG | CD | HD2 | 109.0° | 109.5° |
| CG | CD | HD3 | 109.0° | 109.4° |
| CG | CB | CA | 114.5° | 109.5° |
| CG | CB | HB2 | 108.2° | 109.5° |
| CG | CB | HB3 | 108.2° | 109.5° |
| CB | CG | HG2 | 109.1° | 109.5° |
| CB | CG | HG3 | 109.0° | 109.4° |
| CB | CA | C | 110.8° | 109.4° |
| CB | CA | N | 110.3° | 109.5° |
| CB | CA | HA | 108.5° | 109.4° |
| CA | CB | HB2 | 108.2° | 109.4° |
| CA | CB | HB3 | 108.2° | 109.5° |
| O | C | CA | 120.4° | 120.0° |
| O | C | OXT | 123.0° | 120.0° |
| C | CA | N | 109.4° | 109.5° |
| C | CA | HA | 108.5° | 109.5° |
| CA | C | OXT | 116.6° | 120.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 111.0° |
| N | CA | HA | 109.3° | 109.5° |
| H2 | N | H | 109.4° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| HG2 | CG | HG3 | 109.5° | 109.5° |
| HD2 | CD | HD3 | 109.5° | 109.5° |
| HE2 | CE | HE3 | 109.5° | 109.5° |
| H20 | C07 | H21 | 109.5° | 109.4° |
| H22 | C08 | H23 | 109.5° | 109.5° |
| H24 | C11 | H25 | 109.5° | 109.4° |
| H24 | C11 | H26 | 109.5° | 109.5° |
| H25 | C11 | H26 | 109.5° | 109.5° |
| H27 | C12 | H28 | 109.5° | 109.4° |
| H27 | C12 | H29 | 109.5° | 109.5° |
| H28 | C12 | H29 | 109.4° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H17 | 180.0° | 179.8° |
| C04 | C05 | C06 | H18 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C01 | 0.3° | 0.5° |
| C05 | C04 | C03 | H16 | 179.9° | 180.0° |
| C04 | C05 | C06 | H19 | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.2° |
| C04 | C03 | C02 | H16 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C04 | C03 | C02 | H15 | 180.0° | 179.9° |
| C03 | C04 | C05 | H18 | 180.0° | 180.0° |
| C05 | C06 | C01 | H19 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.5° | 0.5° |
| C05 | C06 | C01 | C07 | 179.9° | 179.7° |
| C06 | C05 | C04 | H17 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.3° |
| C03 | C02 | C01 | H15 | 180.0° | 179.9° |
| C03 | C02 | C01 | C07 | 179.8° | 179.9° |
| C02 | C03 | C04 | H17 | 179.8° | 179.7° |
| C06 | C01 | C02 | C07 | 179.5° | 179.8° |
| C06 | C01 | C07 | C08 | 124.4° | 90.2° |
| C06 | C01 | C02 | H15 | 179.7° | 179.8° |
| C01 | C06 | C05 | H18 | 179.6° | 179.7° |
| C06 | C01 | C07 | H20 | 3.9° | 29.8° |
| C06 | C01 | C07 | H21 | 115.2° | 149.7° |
| C02 | C01 | C07 | C08 | 56.2° | 90.0° |
| C01 | C02 | C03 | H16 | 180.0° | 180.0° |
| C02 | C01 | C06 | H19 | 179.6° | 180.0° |
| C02 | C01 | C07 | H20 | 176.6° | 150.0° |
| C02 | C01 | C07 | H21 | 64.3° | 30.0° |
| C01 | C07 | C08 | H20 | 120.5° | 120.0° |
| C01 | C07 | C08 | H21 | 120.5° | 120.0° |
| C01 | C07 | C08 | NZ | 176.9° | 174.8° |
| C07 | C01 | C02 | H15 | 0.2° | 0.0° |
| C07 | C01 | C06 | H19 | 0.1° | 0.2° |
| C01 | C07 | H20 | H21 | 118.6° | 120.0° |
| C01 | C07 | C08 | H22 | 62.9° | 65.2° |
| C01 | C07 | C08 | H23 | 56.7° | 54.8° |
| C07 | C08 | NZ | H22 | 120.1° | 120.0° |
| C07 | C08 | NZ | H23 | 120.2° | 120.0° |
| C07 | C08 | NZ | C10 | 126.0° | 164.2° |
| C07 | C08 | NZ | CE | 109.1° | 71.8° |
| C08 | C07 | H20 | H21 | 118.6° | 120.0° |
| C07 | C08 | H22 | H23 | 119.5° | 120.0° |
| C08 | NZ | C10 | C12 | 52.3° | 66.6° |
| C08 | NZ | C10 | C11 | 71.9° | 53.4° |
| C08 | NZ | C10 | CE | 124.3° | 124.0° |
| C08 | NZ | CE | CD | 60.1° | 170.0° |
| C08 | NZ | C10 | H1 | 170.1° | 173.4° |
| C08 | NZ | CE | HE2 | 60.9° | 70.0° |
| C08 | NZ | CE | HE3 | 178.9° | 50.0° |
| NZ | C08 | C07 | H20 | 56.4° | 54.8° |
| NZ | C08 | C07 | H21 | 62.6° | 65.1° |
| NZ | C08 | H22 | H23 | 119.5° | 120.0° |
| C12 | C10 | C11 | NZ | 122.9° | 120.0° |
| C12 | C10 | C11 | H1 | 118.6° | 120.0° |
| C12 | C10 | NZ | H1 | 117.8° | 120.1° |
| C12 | C10 | NZ | CE | 72.0° | 169.4° |
| C12 | C10 | C11 | H24 | 180.0° | 60.0° |
| C12 | C10 | C11 | H25 | 60.0° | 180.0° |
| C12 | C10 | C11 | H26 | 60.0° | 60.0° |
| C10 | C12 | H27 | H28 | 120.0° | 120.0° |
| C10 | C12 | H27 | H29 | 120.0° | 120.0° |
| C10 | C12 | H28 | H29 | 120.0° | 120.0° |
| C11 | C10 | NZ | H1 | 118.0° | 120.0° |
| C11 | C10 | NZ | CE | 163.8° | 70.7° |
| C10 | C11 | H24 | H25 | 120.0° | 120.0° |
| C10 | C11 | H24 | H26 | 120.0° | 120.0° |
| C10 | C11 | H25 | H26 | 120.0° | 120.0° |
| C11 | C10 | C12 | H27 | 180.0° | 56.1° |
| C11 | C10 | C12 | H28 | 60.0° | 176.0° |
| C11 | C10 | C12 | H29 | 60.0° | 64.0° |
| C10 | NZ | CE | CD | 176.3° | 66.0° |
| C10 | NZ | CE | HE2 | 62.7° | 54.0° |
| C10 | NZ | CE | HE3 | 55.3° | 174.0° |
| C10 | NZ | C08 | H22 | 113.9° | 75.8° |
| C10 | NZ | C08 | H23 | 5.8° | 44.2° |
| NZ | C10 | C11 | H24 | 57.1° | 180.0° |
| NZ | C10 | C11 | H25 | 177.1° | 60.0° |
| NZ | C10 | C11 | H26 | 62.9° | 59.9° |
| NZ | C10 | C12 | H27 | 57.0° | 63.9° |
| NZ | C10 | C12 | H28 | 63.0° | 56.1° |
| NZ | C10 | C12 | H29 | 177.0° | 176.1° |
| NZ | CE | CD | HE2 | 121.0° | 120.0° |
| NZ | CE | CD | HE3 | 121.0° | 119.9° |
| NZ | CE | CD | CG | 169.7° | 180.0° |
| CE | NZ | C10 | H1 | 45.8° | 49.3° |
| NZ | CE | CD | HD2 | 70.0° | 60.0° |
| NZ | CE | CD | HD3 | 49.4° | 60.1° |
| NZ | CE | HE2 | HE3 | 116.9° | 119.9° |
| CE | NZ | C08 | H22 | 11.0° | 48.2° |
| CE | NZ | C08 | H23 | 130.7° | 168.2° |
| CE | CD | CG | HD2 | 120.3° | 120.1° |
| CE | CD | CG | HD3 | 120.3° | 120.0° |
| CE | CD | CG | CB | 69.1° | 180.0° |
| CE | CD | CG | HG2 | 170.7° | 60.0° |
| CE | CD | CG | HG3 | 51.2° | 60.1° |
| CE | CD | HD2 | HD3 | 119.1° | 120.1° |
| CD | CE | HE2 | HE3 | 116.8° | 120.1° |
| CD | CG | CB | HG2 | 120.3° | 120.0° |
| CD | CG | CB | HG3 | 120.2° | 120.0° |
| CD | CG | CB | CA | 179.7° | 179.9° |
| CD | CG | CB | HB2 | 59.0° | 60.0° |
| CD | CG | CB | HB3 | 59.5° | 60.0° |
| CD | CG | HG2 | HG3 | 119.2° | 120.0° |
| CG | CD | HD2 | HD3 | 119.1° | 119.9° |
| CG | CD | CE | HE2 | 48.7° | 60.0° |
| CG | CD | CE | HE3 | 69.3° | 60.1° |
| CG | CB | CA | HB2 | 120.7° | 120.0° |
| CG | CB | CA | HB3 | 120.8° | 120.0° |
| CG | CB | CA | C | 65.6° | 175.0° |
| CG | CB | CA | N | 173.1° | 65.0° |
| CG | CB | CA | HA | 53.4° | 55.0° |
| CG | CB | HB2 | HB3 | 117.7° | 120.0° |
| CB | CG | HG2 | HG3 | 119.2° | 120.0° |
| CB | CG | CD | HD2 | 51.2° | 59.9° |
| CB | CG | CD | HD3 | 170.6° | 60.0° |
| CB | CA | C | O | 62.3° | 100.1° |
| CB | CA | C | N | 121.8° | 120.0° |
| CB | CA | C | HA | 119.0° | 120.0° |
| CB | CA | N | HA | 119.2° | 120.0° |
| CB | CA | N | H2 | 180.0° | 176.0° |
| CB | CA | N | H | 60.0° | 60.0° |
| CA | CB | HB2 | HB3 | 117.7° | 120.0° |
| CA | CB | CG | HG2 | 60.0° | 60.0° |
| CA | CB | CG | HG3 | 59.5° | 60.0° |
| CB | CA | C | OXT | 117.5° | 80.0° |
| O | C | CA | OXT | 179.8° | 180.0° |
| O | C | CA | N | 59.6° | 20.0° |
| O | C | CA | HA | 178.8° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C | CA | N | HA | 118.7° | 120.0° |
| C | CA | N | H2 | 57.8° | 64.0° |
| C | CA | N | H | 62.1° | 60.0° |
| C | CA | CB | HB2 | 55.1° | 65.1° |
| C | CA | CB | HB3 | 173.6° | 55.0° |
| CA | C | OXT | HXT | 179.8° | 180.0° |
| CA | N | H2 | H | 120.0° | 124.0° |
| N | CA | CB | HB2 | 66.2° | 55.0° |
| N | CA | CB | HB3 | 52.3° | 175.0° |
| N | CA | C | OXT | 120.6° | 160.0° |
| H1 | C10 | C11 | H24 | 61.4° | 60.0° |
| H1 | C10 | C11 | H25 | 58.6° | 60.0° |
| H1 | C10 | C11 | H26 | 178.6° | 179.9° |
| H1 | C10 | C12 | H27 | 61.4° | 176.1° |
| H1 | C10 | C12 | H28 | 178.6° | 64.0° |
| H1 | C10 | C12 | H29 | 58.6° | 56.0° |
| H2 | N | CA | HA | 60.8° | 56.1° |
| H | N | CA | HA | 179.2° | 180.0° |
| HA | CA | CB | HB2 | 174.1° | 175.0° |
| HA | CA | CB | HB3 | 67.4° | 65.0° |
| HA | CA | C | OXT | 1.4° | 40.0° |
| HB2 | CB | CG | HG2 | 179.3° | 180.0° |
| HB2 | CB | CG | HG3 | 61.2° | 59.9° |
| HB3 | CB | CG | HG2 | 60.8° | 60.0° |
| HB3 | CB | CG | HG3 | 179.7° | 180.0° |
| HG2 | CG | CD | HD2 | 69.0° | 180.0° |
| HG2 | CG | CD | HD3 | 50.3° | 60.0° |
| HG3 | CG | CD | HD2 | 171.5° | 60.0° |
| HG3 | CG | CD | HD3 | 69.1° | 180.0° |
| HD2 | CD | CE | HE2 | 169.0° | 179.9° |
| HD2 | CD | CE | HE3 | 51.0° | 60.0° |
| HD3 | CD | CE | HE2 | 71.6° | 59.9° |
| HD3 | CD | CE | HE3 | 170.4° | 180.0° |
| H15 | C02 | C03 | H16 | 0.0° | 0.1° |
| H16 | C03 | C04 | H17 | 0.1° | 0.3° |
| H17 | C04 | C05 | H18 | 0.0° | 0.3° |
| H18 | C05 | C06 | H19 | 0.3° | 0.3° |
| H20 | C07 | C08 | H22 | 176.6° | 174.8° |
| H20 | C07 | C08 | H23 | 63.8° | 65.2° |
| H21 | C07 | C08 | H22 | 57.5° | 54.9° |
| H21 | C07 | C08 | H23 | 177.2° | 174.9° |
| H24 | C11 | H25 | H26 | 120.0° | 120.0° |
| H27 | C12 | H28 | H29 | 120.0° | 120.0° |
