56A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.25Å | |
| OXT | C | sing | 1.34Å | 1.34Å | |
| C | CA | sing | 1.51Å | 1.50Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.51Å | 1.52Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CD2 | CG | doub | 1.35Å | 1.35Å | Aromatic |
| CG | ND1 | sing | 1.37Å | 1.39Å | Aromatic |
| ND1 | C27 | sing | 1.46Å | 1.46Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.49Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | C32 | sing | 1.53Å | 1.56Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C35 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C39 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C40 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| CE1 | ND1 | sing | 1.35Å | 1.38Å | Aromatic |
| NE2 | CD2 | sing | 1.34Å | 1.37Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| NE2 | CE1 | doub | 1.31Å | 1.30Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 120.6° | 120.0° |
| O | C | CA | 123.8° | 120.0° |
| OXT | C | CA | 115.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.1° |
| C | CA | N | 106.9° | 109.5° |
| C | CA | CB | 112.8° | 109.5° |
| C | CA | HA | 110.0° | 109.4° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.4° | 111.0° |
| N | CA | CB | 112.2° | 109.5° |
| N | CA | HA | 110.6° | 109.5° |
| H2 | N | H | 109.4° | 111.0° |
| CB | CA | HA | 104.4° | 109.5° |
| CA | CB | CG | 114.4° | 109.5° |
| CA | CB | HB | 107.8° | 109.5° |
| CA | CB | HBA | 107.9° | 109.5° |
| CG | CB | HB | 107.8° | 109.5° |
| CG | CB | HBA | 107.9° | 109.5° |
| CB | CG | CD2 | 128.9° | 126.6° |
| CB | CG | ND1 | 123.6° | 126.5° |
| HB | CB | HBA | 111.0° | 109.4° |
| CD2 | CG | ND1 | 107.5° | 106.8° |
| CG | CD2 | NE2 | 107.8° | 108.1° |
| CG | CD2 | HD2 | 126.1° | 126.0° |
| CG | ND1 | C27 | 124.5° | 126.5° |
| CG | ND1 | CE1 | 106.1° | 107.2° |
| ND1 | C27 | C28 | 106.9° | 109.4° |
| ND1 | C27 | H27 | 110.3° | 109.4° |
| ND1 | C27 | H27A | 110.3° | 109.5° |
| C27 | ND1 | CE1 | 129.3° | 126.4° |
| C28 | C27 | H27 | 110.4° | 109.4° |
| C28 | C27 | H27A | 110.4° | 109.5° |
| C27 | C28 | C29 | 111.0° | 109.4° |
| C27 | C28 | H28 | 109.0° | 109.5° |
| C27 | C28 | H28A | 108.9° | 109.5° |
| H27 | C27 | H27A | 108.6° | 109.5° |
| C29 | C28 | H28 | 108.9° | 109.4° |
| C29 | C28 | H28A | 109.0° | 109.5° |
| C28 | C29 | C30 | 107.9° | 109.5° |
| C28 | C29 | H29 | 110.0° | 109.5° |
| C28 | C29 | H29A | 110.0° | 109.5° |
| H28 | C28 | H28A | 110.0° | 109.5° |
| C30 | C29 | H29 | 110.0° | 109.4° |
| C30 | C29 | H29A | 110.0° | 109.5° |
| C29 | C30 | C31 | 102.3° | 109.5° |
| C29 | C30 | H30 | 111.9° | 109.4° |
| C29 | C30 | H30A | 111.9° | 109.4° |
| H29 | C29 | H29A | 108.9° | 109.5° |
| C31 | C30 | H30 | 111.9° | 109.5° |
| C31 | C30 | H30A | 111.9° | 109.5° |
| C30 | C31 | C32 | 105.6° | 109.4° |
| C30 | C31 | H31 | 110.8° | 109.5° |
| C30 | C31 | H31A | 110.8° | 109.5° |
| H30 | C30 | H30A | 106.9° | 109.5° |
| C32 | C31 | H31 | 110.8° | 109.5° |
| C32 | C31 | H31A | 110.8° | 109.5° |
| C31 | C32 | C33 | 108.3° | 109.4° |
| C31 | C32 | H32 | 109.9° | 109.5° |
| C31 | C32 | H32A | 109.9° | 109.5° |
| H31 | C31 | H31A | 108.1° | 109.5° |
| C33 | C32 | H32 | 109.8° | 109.5° |
| C33 | C32 | H32A | 109.9° | 109.5° |
| C32 | C33 | C34 | 111.5° | 109.4° |
| C32 | C33 | H33 | 108.8° | 109.4° |
| C32 | C33 | H33A | 108.8° | 109.5° |
| H32 | C32 | H32A | 109.1° | 109.5° |
| C34 | C33 | H33 | 108.8° | 109.5° |
| C34 | C33 | H33A | 108.8° | 109.5° |
| C33 | C34 | C35 | 115.9° | 109.4° |
| C33 | C34 | H34 | 107.4° | 109.5° |
| C33 | C34 | H34A | 107.4° | 109.4° |
| H33 | C33 | H33A | 110.1° | 109.5° |
| C35 | C34 | H34 | 107.4° | 109.5° |
| C35 | C34 | H34A | 107.4° | 109.4° |
| C34 | C35 | C40 | 119.0° | 120.0° |
| C34 | C35 | C36 | 122.0° | 120.1° |
| H34 | C34 | H34A | 111.5° | 109.5° |
| C40 | C35 | C36 | 119.0° | 120.0° |
| C35 | C40 | C39 | 122.9° | 120.0° |
| C35 | C40 | H40 | 118.5° | 120.0° |
| C35 | C36 | C37 | 118.5° | 120.0° |
| C35 | C36 | H36 | 120.7° | 120.0° |
| C37 | C36 | H36 | 120.7° | 120.0° |
| C36 | C37 | C38 | 121.3° | 120.0° |
| C36 | C37 | H37 | 119.4° | 120.0° |
| C38 | C37 | H37 | 119.3° | 120.0° |
| C37 | C38 | C39 | 121.0° | 120.0° |
| C37 | C38 | H38 | 119.5° | 120.0° |
| C39 | C38 | H38 | 119.5° | 120.0° |
| C38 | C39 | C40 | 117.2° | 120.0° |
| C38 | C39 | H39 | 121.4° | 120.0° |
| C40 | C39 | H39 | 121.4° | 120.0° |
| C39 | C40 | H40 | 118.5° | 120.0° |
| ND1 | CE1 | NE2 | 109.6° | 108.7° |
| ND1 | CE1 | HE1 | 125.2° | 125.7° |
| NE2 | CD2 | HD2 | 126.1° | 126.0° |
| CD2 | NE2 | CE1 | 109.0° | 109.2° |
| NE2 | CE1 | HE1 | 125.2° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 171.3° | 179.7° |
| O | C | CA | N | 20.8° | 20.0° |
| O | C | CA | CB | 103.0° | 100.0° |
| O | C | CA | HA | 140.9° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.3° |
| OXT | C | CA | N | 168.2° | 160.3° |
| OXT | C | CA | CB | 68.0° | 79.7° |
| OXT | C | CA | HA | 48.1° | 40.3° |
| C | CA | N | CB | 124.1° | 120.0° |
| C | CA | N | HA | 119.7° | 120.0° |
| C | CA | N | H2 | 180.0° | 63.9° |
| C | CA | N | H | 60.0° | 60.0° |
| C | CA | CB | HA | 119.4° | 120.0° |
| C | CA | CB | CG | 70.1° | 175.0° |
| C | CA | CB | HB | 49.9° | 65.0° |
| C | CA | CB | HBA | 169.9° | 55.0° |
| CA | C | OXT | HXT | 171.3° | 180.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | CB | HA | 119.8° | 120.0° |
| N | CA | CB | CG | 50.7° | 65.0° |
| N | CA | CB | HB | 170.7° | 55.0° |
| N | CA | CB | HBA | 69.3° | 175.0° |
| H2 | N | CA | CB | 55.9° | 176.1° |
| H2 | N | CA | HA | 60.3° | 56.0° |
| H | N | CA | CB | 175.9° | 60.0° |
| H | N | CA | HA | 59.7° | 180.0° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 118.0° | 120.0° |
| CA | CB | CG | CD2 | 82.6° | 84.6° |
| CA | CB | CG | ND1 | 98.6° | 95.0° |
| HA | CA | CB | CG | 170.5° | 55.0° |
| HA | CA | CB | HB | 69.5° | 175.1° |
| HA | CA | CB | HBA | 50.5° | 65.0° |
| CG | CB | HB | HBA | 118.0° | 120.0° |
| CB | CG | CD2 | ND1 | 178.9° | 179.7° |
| CB | CG | ND1 | C27 | 2.4° | 0.0° |
| CB | CG | ND1 | CE1 | 178.4° | 180.0° |
| CB | CG | CD2 | NE2 | 178.0° | 180.0° |
| CB | CG | CD2 | HD2 | 2.1° | 0.1° |
| HB | CB | CG | CD2 | 37.4° | 35.4° |
| HB | CB | CG | ND1 | 141.4° | 145.0° |
| HBA | CB | CG | CD2 | 157.4° | 155.4° |
| HBA | CB | CG | ND1 | 21.4° | 25.0° |
| CD2 | CG | ND1 | C27 | 176.6° | 179.7° |
| CD2 | CG | ND1 | CE1 | 0.6° | 0.3° |
| CG | CD2 | NE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | NE2 | CE1 | 1.0° | 0.2° |
| CG | ND1 | C27 | CE1 | 175.0° | 180.0° |
| CG | ND1 | C27 | C28 | 84.4° | 85.0° |
| CG | ND1 | C27 | H27 | 35.6° | 34.9° |
| CG | ND1 | C27 | H27A | 155.6° | 155.0° |
| ND1 | CG | CD2 | NE2 | 1.0° | 0.3° |
| ND1 | CG | CD2 | HD2 | 179.0° | 179.8° |
| CG | ND1 | CE1 | NE2 | 0.1° | 0.1° |
| CG | ND1 | CE1 | HE1 | 179.9° | 180.0° |
| ND1 | C27 | C28 | H27 | 120.0° | 119.9° |
| ND1 | C27 | C28 | H27A | 120.0° | 120.0° |
| ND1 | C27 | H27 | H27A | 121.0° | 120.1° |
| ND1 | C27 | C28 | C29 | 178.9° | 179.9° |
| ND1 | C27 | C28 | H28 | 61.1° | 60.0° |
| ND1 | C27 | C28 | H28A | 58.9° | 60.0° |
| C27 | ND1 | CE1 | NE2 | 175.7° | 179.9° |
| C27 | ND1 | CE1 | HE1 | 4.4° | 0.1° |
| C28 | C27 | H27 | H27A | 121.1° | 120.0° |
| C27 | C28 | C29 | H28 | 120.0° | 120.0° |
| C27 | C28 | C29 | H28A | 120.0° | 120.0° |
| C27 | C28 | H28 | H28A | 119.3° | 120.0° |
| C27 | C28 | C29 | C30 | 177.6° | 180.0° |
| C27 | C28 | C29 | H29 | 62.4° | 60.0° |
| C27 | C28 | C29 | H29A | 57.6° | 60.0° |
| C28 | C27 | ND1 | CE1 | 90.6° | 95.0° |
| H27 | C27 | C28 | C29 | 58.9° | 60.0° |
| H27 | C27 | C28 | H28 | 178.9° | 59.9° |
| H27 | C27 | C28 | H28A | 61.1° | 180.0° |
| H27 | C27 | ND1 | CE1 | 149.4° | 145.1° |
| H27A | C27 | C28 | C29 | 61.1° | 60.0° |
| H27A | C27 | C28 | H28 | 58.9° | 179.9° |
| H27A | C27 | C28 | H28A | 178.9° | 60.0° |
| H27A | C27 | ND1 | CE1 | 29.4° | 25.0° |
| C29 | C28 | H28 | H28A | 119.4° | 120.0° |
| C28 | C29 | C30 | H29 | 120.0° | 120.0° |
| C28 | C29 | C30 | H29A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29A | 120.6° | 120.0° |
| C28 | C29 | C30 | C31 | 161.3° | 180.0° |
| C28 | C29 | C30 | H30 | 78.7° | 60.0° |
| C28 | C29 | C30 | H30A | 41.3° | 59.9° |
| H28 | C28 | C29 | C30 | 57.6° | 60.0° |
| H28 | C28 | C29 | H29 | 177.6° | 180.0° |
| H28 | C28 | C29 | H29A | 62.4° | 60.0° |
| H28A | C28 | C29 | C30 | 62.5° | 60.0° |
| H28A | C28 | C29 | H29 | 57.6° | 60.0° |
| H28A | C28 | C29 | H29A | 177.5° | NaN° |
| C30 | C29 | H29 | H29A | 120.6° | 120.0° |
| C29 | C30 | C31 | H30 | 120.0° | 120.0° |
| C29 | C30 | C31 | H30A | 120.0° | 120.0° |
| C29 | C30 | H30 | H30A | 122.9° | 119.9° |
| C29 | C30 | C31 | C32 | 174.7° | 180.0° |
| C29 | C30 | C31 | H31 | 65.3° | 60.0° |
| C29 | C30 | C31 | H31A | 54.7° | 60.0° |
| H29 | C29 | C30 | C31 | 41.3° | 60.0° |
| H29 | C29 | C30 | H30 | 161.3° | 180.0° |
| H29 | C29 | C30 | H30A | 78.7° | 60.1° |
| H29A | C29 | C30 | C31 | 78.7° | 60.0° |
| H29A | C29 | C30 | H30 | 41.3° | 60.0° |
| H29A | C29 | C30 | H30A | 161.3° | 180.0° |
| C31 | C30 | H30 | H30A | 122.9° | 120.1° |
| C30 | C31 | C32 | H31 | 120.0° | 120.0° |
| C30 | C31 | C32 | H31A | 120.0° | 120.0° |
| C30 | C31 | H31 | H31A | 121.6° | 120.0° |
| C30 | C31 | C32 | C33 | 79.1° | 180.0° |
| C30 | C31 | C32 | H32 | 160.9° | 60.0° |
| C30 | C31 | C32 | H32A | 40.9° | 60.0° |
| H30 | C30 | C31 | C32 | 54.7° | 60.0° |
| H30 | C30 | C31 | H31 | 174.7° | 180.0° |
| H30 | C30 | C31 | H31A | 65.3° | 60.0° |
| H30A | C30 | C31 | C32 | 65.3° | 60.0° |
| H30A | C30 | C31 | H31 | 54.7° | 60.0° |
| H30A | C30 | C31 | H31A | 174.7° | 180.0° |
| C32 | C31 | H31 | H31A | 121.6° | 120.0° |
| C31 | C32 | C33 | H32 | 120.0° | 120.0° |
| C31 | C32 | C33 | H32A | 120.0° | 120.0° |
| C31 | C32 | H32 | H32A | 120.5° | 120.0° |
| C31 | C32 | C33 | C34 | 172.3° | 180.0° |
| C31 | C32 | C33 | H33 | 67.7° | 60.0° |
| C31 | C32 | C33 | H33A | 52.3° | 60.0° |
| H31 | C31 | C32 | C33 | 40.9° | 60.0° |
| H31 | C31 | C32 | H32 | 79.1° | 180.0° |
| H31 | C31 | C32 | H32A | 160.9° | 60.0° |
| H31A | C31 | C32 | C33 | 160.8° | 60.0° |
| H31A | C31 | C32 | H32 | 40.8° | 60.0° |
| H31A | C31 | C32 | H32A | 79.1° | 180.0° |
| C33 | C32 | H32 | H32A | 120.4° | 120.0° |
| C32 | C33 | C34 | H33 | 120.0° | 119.9° |
| C32 | C33 | C34 | H33A | 120.0° | 120.0° |
| C32 | C33 | H33 | H33A | 119.2° | 120.0° |
| C32 | C33 | C34 | C35 | 60.1° | 179.9° |
| C32 | C33 | C34 | H34 | 59.9° | 60.0° |
| C32 | C33 | C34 | H34A | 179.9° | 60.0° |
| H32 | C32 | C33 | C34 | 52.3° | 60.0° |
| H32 | C32 | C33 | H33 | 172.3° | 180.0° |
| H32 | C32 | C33 | H33A | 67.7° | 60.0° |
| H32A | C32 | C33 | C34 | 67.7° | 60.0° |
| H32A | C32 | C33 | H33 | 52.3° | 60.0° |
| H32A | C32 | C33 | H33A | 172.3° | NaN° |
| C34 | C33 | H33 | H33A | 119.2° | 120.0° |
| C33 | C34 | C35 | H34 | 120.0° | 120.0° |
| C33 | C34 | C35 | H34A | 120.0° | 119.9° |
| C33 | C34 | H34 | H34A | 117.4° | 120.0° |
| C33 | C34 | C35 | C40 | 71.9° | 90.1° |
| C33 | C34 | C35 | C36 | 105.7° | 89.7° |
| H33 | C33 | C34 | C35 | 179.9° | 60.0° |
| H33 | C33 | C34 | H34 | 60.1° | 180.0° |
| H33 | C33 | C34 | H34A | 60.0° | 59.9° |
| H33A | C33 | C34 | C35 | 59.9° | 60.0° |
| H33A | C33 | C34 | H34 | 179.9° | 60.0° |
| H33A | C33 | C34 | H34A | 60.1° | 180.0° |
| C35 | C34 | H34 | H34A | 117.4° | 120.0° |
| C34 | C35 | C40 | C36 | 177.7° | 179.8° |
| C34 | C35 | C36 | C37 | 179.5° | 180.0° |
| C34 | C35 | C36 | H36 | 0.6° | 0.0° |
| C34 | C35 | C40 | C39 | 179.4° | 179.7° |
| C34 | C35 | C40 | H40 | 0.6° | 0.1° |
| H34 | C34 | C35 | C40 | 168.1° | 30.0° |
| H34 | C34 | C35 | C36 | 14.2° | 150.2° |
| H34A | C34 | C35 | C40 | 48.1° | 150.0° |
| H34A | C34 | C35 | C36 | 134.3° | 30.2° |
| C40 | C35 | C36 | C37 | 1.8° | 0.2° |
| C40 | C35 | C36 | H36 | 178.2° | 179.8° |
| C35 | C40 | C39 | C38 | 1.7° | 0.5° |
| C35 | C40 | C39 | H40 | 180.0° | 179.8° |
| C35 | C40 | C39 | H39 | 178.3° | 179.8° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 2.1° | 0.0° |
| C35 | C36 | C37 | H37 | 177.9° | 180.0° |
| C36 | C35 | C40 | C39 | 1.7° | 0.5° |
| C36 | C35 | C40 | H40 | 178.3° | 179.7° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 2.1° | 0.0° |
| C36 | C37 | C38 | H38 | 177.9° | 180.0° |
| H36 | C36 | C37 | C38 | 178.0° | 180.0° |
| H36 | C36 | C37 | H37 | 2.0° | 0.0° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 1.9° | 0.2° |
| C37 | C38 | C39 | H39 | 178.1° | 180.0° |
| H37 | C37 | C38 | C39 | 177.9° | 180.0° |
| H37 | C37 | C38 | H38 | 2.1° | 0.0° |
| C38 | C39 | C40 | H39 | 180.0° | 179.8° |
| C38 | C39 | C40 | H40 | 178.3° | 179.7° |
| H38 | C38 | C39 | C40 | 178.1° | 179.8° |
| H38 | C38 | C39 | H39 | 1.9° | 0.1° |
| H39 | C39 | C40 | H40 | 1.7° | 0.0° |
| ND1 | CE1 | NE2 | CD2 | 0.7° | 0.1° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 179.9° |
| CD2 | NE2 | CE1 | HE1 | 179.3° | 179.9° |
| HD2 | CD2 | NE2 | CE1 | 178.9° | 179.8° |
