R4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C50 | C51 | doub | 1.38Å | 1.44Å | Aromatic |
| C50 | C55 | sing | 1.39Å | 1.32Å | Aromatic |
| C50 | C29 | sing | 1.51Å | 1.41Å | |
| C51 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| C53 | C54 | sing | 1.38Å | 1.38Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | C55 | doub | 1.39Å | 1.41Å | Aromatic |
| C55 | N31 | sing | 1.40Å | 1.38Å | |
| N31 | C32 | sing | 1.34Å | 1.28Å | |
| N31 | H31 | sing | 0.97Å | 1.00Å | |
| C32 | O33 | doub | 1.21Å | 1.23Å | |
| C32 | C29 | sing | 1.51Å | 1.50Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| CB | O34 | sing | 1.43Å | 1.47Å | |
| CB | C29 | sing | 1.53Å | 1.56Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å | |
| C29 | O30 | sing | 1.43Å | 1.43Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å | |
| C54 | H54 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C51 | C50 | C55 | 123.8° | 120.8° |
| C51 | C50 | C29 | 126.9° | 132.9° |
| C50 | C51 | C52 | 118.1° | 119.9° |
| C50 | C51 | H51 | 121.0° | 120.0° |
| C55 | C50 | C29 | 109.2° | 106.3° |
| C50 | C55 | C54 | 118.1° | 118.9° |
| C50 | C55 | N31 | 110.1° | 110.2° |
| C50 | C29 | C32 | 102.6° | 104.1° |
| C50 | C29 | CB | 106.2° | 110.5° |
| C50 | C29 | O30 | 113.1° | 110.5° |
| C52 | C51 | H51 | 120.9° | 120.1° |
| C51 | C52 | C53 | 117.5° | 119.8° |
| C51 | C52 | H52 | 121.3° | 120.1° |
| C53 | C52 | H52 | 121.3° | 120.1° |
| C52 | C53 | C54 | 122.7° | 120.4° |
| C52 | C53 | H53 | 118.7° | 119.8° |
| C54 | C53 | H53 | 118.6° | 119.8° |
| C53 | C54 | C55 | 119.7° | 120.1° |
| C53 | C54 | H54 | 120.1° | 119.9° |
| C54 | C55 | N31 | 131.9° | 130.8° |
| C55 | C54 | H54 | 120.1° | 120.0° |
| C55 | N31 | C32 | 110.1° | 112.3° |
| C55 | N31 | H31 | 125.0° | 123.8° |
| C32 | N31 | H31 | 125.0° | 123.9° |
| N31 | C32 | O33 | 129.5° | 126.4° |
| N31 | C32 | C29 | 108.1° | 107.1° |
| O33 | C32 | C29 | 122.4° | 126.4° |
| C32 | C29 | CB | 112.0° | 110.6° |
| C32 | C29 | O30 | 114.6° | 110.4° |
| CA | N | H | 109.5° | 111.0° |
| N | CA | C | 111.2° | 109.4° |
| N | CA | CB | 115.4° | 109.5° |
| N | CA | HA | 107.9° | 109.5° |
| CA | N | H2 | 109.4° | 111.0° |
| H | N | H2 | 109.5° | 111.0° |
| C | CA | CB | 107.3° | 109.5° |
| C | CA | HA | 108.0° | 109.5° |
| CA | C | O | 114.6° | 120.0° |
| CA | C | OXT | 129.3° | 119.9° |
| CB | CA | HA | 106.8° | 109.5° |
| CA | CB | O34 | 113.2° | 109.5° |
| CA | CB | C29 | 109.8° | 109.4° |
| CA | CB | HB2 | 108.0° | 109.5° |
| O | C | OXT | 116.1° | 120.0° |
| O34 | CB | C29 | 108.3° | 109.5° |
| O34 | CB | HB2 | 109.3° | 109.5° |
| CB | O34 | H34 | 109.5° | 114.0° |
| C29 | CB | HB2 | 108.1° | 109.5° |
| CB | C29 | O30 | 108.1° | 110.6° |
| C29 | O30 | H30 | 109.5° | 114.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C51 | C50 | C55 | C29 | 177.8° | 179.8° |
| C50 | C51 | C52 | H51 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 1.6° | 0.0° |
| C50 | C51 | C52 | H52 | 178.4° | 180.0° |
| C51 | C50 | C55 | C54 | 3.2° | 0.0° |
| C51 | C50 | C55 | N31 | 178.5° | 180.0° |
| C51 | C50 | C29 | C32 | 178.0° | 179.9° |
| C51 | C50 | C29 | CB | 64.4° | 61.3° |
| C51 | C50 | C29 | O30 | 54.0° | 61.4° |
| C55 | C50 | C51 | C52 | 3.0° | 0.0° |
| C55 | C50 | C51 | H51 | 177.0° | 180.0° |
| C50 | C55 | C54 | C53 | 2.2° | 0.0° |
| C50 | C55 | C54 | N31 | 177.8° | 180.0° |
| C50 | C55 | N31 | C32 | 1.0° | 0.0° |
| C50 | C55 | N31 | H31 | 179.0° | 180.0° |
| C55 | C50 | C29 | C32 | 0.3° | 0.3° |
| C55 | C50 | C29 | CB | 117.9° | 118.4° |
| C55 | C50 | C29 | O30 | 123.7° | 118.9° |
| C50 | C55 | C54 | H54 | 177.8° | 180.0° |
| C29 | C50 | C51 | C52 | 179.7° | 179.7° |
| C29 | C50 | C51 | H51 | 0.3° | 0.3° |
| C29 | C50 | C55 | C54 | 179.0° | 179.8° |
| C29 | C50 | C55 | N31 | 0.8° | 0.2° |
| C50 | C29 | C32 | N31 | 0.3° | 0.3° |
| C50 | C29 | C32 | O33 | 179.9° | 179.9° |
| C50 | C29 | C32 | CB | 113.4° | 118.7° |
| C50 | C29 | C32 | O30 | 123.0° | 118.6° |
| C50 | C29 | CB | CA | 57.6° | 175.0° |
| C50 | C29 | CB | O34 | 66.5° | 55.0° |
| C50 | C29 | CB | O30 | 121.7° | 122.7° |
| C50 | C29 | CB | HB2 | 175.2° | 65.0° |
| C50 | C29 | O30 | H30 | 138.8° | 59.3° |
| C51 | C52 | C53 | H52 | 180.0° | 180.0° |
| C51 | C52 | C53 | C54 | 0.9° | 0.1° |
| C51 | C52 | C53 | H53 | 179.2° | 180.0° |
| H51 | C51 | C52 | C53 | 178.4° | 180.0° |
| H51 | C51 | C52 | H52 | 1.6° | 0.0° |
| C52 | C53 | C54 | H53 | 180.0° | 179.9° |
| C52 | C53 | C54 | C55 | 1.1° | 0.1° |
| C52 | C53 | C54 | H54 | 178.9° | 180.0° |
| H52 | C52 | C53 | C54 | 179.1° | 180.0° |
| H52 | C52 | C53 | H53 | 0.8° | 0.0° |
| C53 | C54 | C55 | H54 | 180.0° | 179.9° |
| C53 | C54 | C55 | N31 | 180.0° | 179.9° |
| H53 | C53 | C54 | C55 | 178.9° | 180.0° |
| H53 | C53 | C54 | H54 | 1.1° | 0.1° |
| C54 | C55 | N31 | C32 | 178.9° | 180.0° |
| C54 | C55 | N31 | H31 | 1.1° | 0.0° |
| C55 | N31 | C32 | H31 | 180.0° | 180.0° |
| C55 | N31 | C32 | O33 | 179.7° | 180.0° |
| C55 | N31 | C32 | C29 | 0.8° | 0.2° |
| N31 | C55 | C54 | H54 | 0.0° | 0.0° |
| N31 | C32 | O33 | C29 | 179.5° | 179.7° |
| N31 | C32 | C29 | CB | 113.1° | 118.3° |
| N31 | C32 | C29 | O30 | 123.3° | 118.9° |
| H31 | N31 | C32 | O33 | 0.3° | 0.0° |
| H31 | N31 | C32 | C29 | 179.2° | 179.8° |
| O33 | C32 | C29 | CB | 66.5° | 61.4° |
| O33 | C32 | C29 | O30 | 57.1° | 61.3° |
| C32 | C29 | CB | CA | 53.6° | 60.3° |
| C32 | C29 | CB | O34 | 177.6° | 59.7° |
| C32 | C29 | CB | O30 | 127.2° | 122.6° |
| C32 | C29 | CB | HB2 | 64.1° | 179.7° |
| C32 | C29 | O30 | H30 | 21.7° | 55.3° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | C | CB | 127.0° | 119.9° |
| N | CA | C | HA | 118.2° | 120.0° |
| N | CA | CB | HA | 119.9° | 120.0° |
| N | CA | C | O | 34.7° | 20.0° |
| N | CA | CB | O34 | 177.6° | 180.0° |
| N | CA | CB | C29 | 61.2° | 60.1° |
| N | CA | CB | HB2 | 56.4° | 60.0° |
| N | CA | C | OXT | 145.3° | 160.0° |
| H | N | CA | C | 180.0° | 64.0° |
| H | N | CA | CB | 57.6° | 176.1° |
| H | N | CA | HA | 61.7° | 56.0° |
| C | CA | CB | HA | 115.6° | 120.0° |
| CA | C | O | OXT | 180.0° | 180.0° |
| C | CA | CB | O34 | 53.1° | 60.0° |
| C | CA | CB | C29 | 174.3° | 180.0° |
| C | CA | CB | HB2 | 68.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 60.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| CB | CA | C | O | 92.2° | 100.0° |
| CA | CB | O34 | C29 | 122.0° | 120.0° |
| CA | CB | O34 | HB2 | 120.5° | 120.0° |
| CA | CB | C29 | HB2 | 117.6° | 120.0° |
| CA | CB | O34 | H34 | 180.0° | 60.0° |
| CA | CB | C29 | O30 | 179.3° | 62.4° |
| CB | CA | N | H2 | 177.6° | 60.0° |
| CB | CA | C | OXT | 87.7° | 80.0° |
| HA | CA | C | O | 152.9° | 140.0° |
| HA | CA | CB | O34 | 62.5° | 60.0° |
| HA | CA | CB | C29 | 58.7° | 60.0° |
| HA | CA | CB | HB2 | 176.3° | 180.0° |
| HA | CA | N | H2 | 58.3° | 180.0° |
| HA | CA | C | OXT | 27.1° | 40.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O34 | CB | C29 | HB2 | 118.3° | 120.0° |
| O34 | CB | C29 | O30 | 55.2° | 177.7° |
| C29 | CB | O34 | H34 | 57.9° | 60.0° |
| CB | C29 | O30 | H30 | 104.0° | 178.1° |
| HB2 | CB | O34 | H34 | 59.6° | 180.0° |
| HB2 | CB | C29 | O30 | 63.1° | 57.7° |
