RWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C52 | sing | 1.54Å | 1.47Å | |
| C51 | C55 | sing | 1.54Å | 1.47Å | |
| C51 | CP | sing | 1.51Å | 1.51Å | |
| C51 | H511 | sing | 1.09Å | 1.11Å | |
| C52 | C53 | sing | 1.54Å | 1.51Å | |
| C52 | H521 | sing | 1.09Å | 1.11Å | |
| C52 | H522 | sing | 1.09Å | 1.11Å | |
| C53 | C54 | sing | 1.55Å | 1.55Å | |
| C53 | H531 | sing | 1.09Å | 1.11Å | |
| C53 | H532 | sing | 1.09Å | 1.12Å | |
| C54 | C55 | sing | 1.55Å | 1.51Å | |
| C54 | H541 | sing | 1.09Å | 1.12Å | |
| C54 | H542 | sing | 1.09Å | 1.12Å | |
| C55 | H551 | sing | 1.09Å | 1.12Å | |
| C55 | H552 | sing | 1.09Å | 1.11Å | |
| CP | OP | doub | 1.21Å | 1.23Å | |
| CP | N | sing | 1.35Å | 1.33Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| N | H1N | sing | 0.97Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA1 | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.50Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.53Å | 1.53Å | |
| CG | HG1 | sing | 1.09Å | 1.12Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CD | NE | sing | 1.46Å | 1.46Å | |
| CD | HD1 | sing | 1.09Å | 1.12Å | |
| CD | HD2 | sing | 1.09Å | 1.12Å | |
| NE | CZ | sing | 1.37Å | 1.33Å | |
| NE | HE1 | sing | 0.97Å | 1.02Å | |
| CZ | NH1 | doub | 1.30Å | 1.32Å | |
| CZ | NH2 | sing | 1.37Å | 1.33Å | |
| NH1 | HN11 | sing | 0.97Å | 1.02Å | |
| NH2 | HN21 | sing | 0.97Å | 1.02Å | |
| NH2 | HN22 | sing | 0.97Å | 1.02Å | |
| O | C | doub | 1.21Å | 1.42Å | |
| N5 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| N5 | C61 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | S5 | sing | 1.79Å | 1.71Å | Aromatic |
| C5 | C | sing | 1.47Å | 1.54Å | |
| S5 | C62 | sing | 1.78Å | 1.76Å | Aromatic |
| C61 | C62 | doub | 1.42Å | 1.43Å | Aromatic |
| C61 | C66 | sing | 1.42Å | 1.40Å | Aromatic |
| C62 | C63 | sing | 1.38Å | 1.39Å | Aromatic |
| C63 | C64 | doub | 1.38Å | 1.40Å | Aromatic |
| C63 | H631 | sing | 1.08Å | 1.10Å | |
| C64 | C65 | sing | 1.39Å | 1.40Å | Aromatic |
| C64 | H641 | sing | 1.08Å | 1.10Å | |
| C65 | C66 | doub | 1.36Å | 1.41Å | Aromatic |
| C65 | H651 | sing | 1.08Å | 1.10Å | |
| C66 | H661 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C52 | C51 | C55 | 112.8° | 106.6° |
| C52 | C51 | CP | 119.5° | 110.0° |
| C52 | C51 | H511 | 103.7° | 110.0° |
| C51 | C52 | C53 | 106.1° | 106.6° |
| C51 | C52 | H521 | 113.5° | 110.0° |
| C51 | C52 | H522 | 113.5° | 110.0° |
| C55 | C51 | CP | 119.4° | 110.1° |
| C55 | C51 | H511 | 103.8° | 110.1° |
| C51 | C55 | C54 | 106.1° | 104.2° |
| C51 | C55 | H551 | 113.5° | 110.5° |
| C51 | C55 | H552 | 113.5° | 110.5° |
| CP | C51 | H511 | 92.0° | 110.0° |
| C51 | CP | OP | 121.1° | 120.0° |
| C51 | CP | N | 116.5° | 120.0° |
| C53 | C52 | H521 | 113.5° | 110.0° |
| C53 | C52 | H522 | 113.4° | 110.1° |
| C52 | C53 | C54 | 107.6° | 104.2° |
| C52 | C53 | H531 | 112.9° | 110.5° |
| C52 | C53 | H532 | 112.9° | 110.5° |
| H521 | C52 | H522 | 97.0° | 110.1° |
| C54 | C53 | H531 | 112.9° | 110.4° |
| C54 | C53 | H532 | 112.9° | 110.5° |
| C53 | C54 | C55 | 107.4° | 102.7° |
| C53 | C54 | H541 | 113.0° | 110.8° |
| C53 | C54 | H542 | 113.0° | 110.7° |
| H531 | C53 | H532 | 97.6° | 110.6° |
| C55 | C54 | H541 | 113.0° | 110.8° |
| C55 | C54 | H542 | 113.0° | 110.7° |
| C54 | C55 | H551 | 113.5° | 110.5° |
| C54 | C55 | H552 | 113.5° | 110.5° |
| H541 | C54 | H542 | 97.4° | 110.8° |
| H551 | C55 | H552 | 97.0° | 110.6° |
| OP | CP | N | 122.4° | 120.0° |
| CP | N | CA | 122.9° | 120.0° |
| CP | N | H1N | 113.3° | 120.0° |
| CA | N | H1N | 123.8° | 120.0° |
| N | CA | CB | 107.6° | 109.4° |
| N | CA | C | 109.9° | 109.5° |
| N | CA | HA1 | 110.2° | 109.4° |
| CB | CA | C | 108.8° | 109.5° |
| CB | CA | HA1 | 111.3° | 109.5° |
| CA | CB | CG | 118.8° | 109.5° |
| CA | CB | HB1 | 108.8° | 109.4° |
| CA | CB | HB2 | 108.9° | 109.5° |
| C | CA | HA1 | 109.0° | 109.5° |
| CA | C | O | 109.6° | 120.0° |
| CA | C | C5 | 110.5° | 120.0° |
| CG | CB | HB1 | 108.9° | 109.4° |
| CG | CB | HB2 | 108.8° | 109.5° |
| CB | CG | CD | 108.6° | 109.5° |
| CB | CG | HG1 | 112.5° | 109.5° |
| CB | CG | HG2 | 112.5° | 109.5° |
| HB1 | CB | HB2 | 101.1° | 109.5° |
| CD | CG | HG1 | 112.5° | 109.5° |
| CD | CG | HG2 | 112.5° | 109.4° |
| CG | CD | NE | 111.3° | 109.5° |
| CG | CD | HD1 | 111.5° | 109.5° |
| CG | CD | HD2 | 111.5° | 109.4° |
| HG1 | CG | HG2 | 98.0° | 109.4° |
| NE | CD | HD1 | 111.5° | 109.5° |
| NE | CD | HD2 | 111.5° | 109.4° |
| CD | NE | CZ | 125.4° | 120.0° |
| CD | NE | HE1 | 106.6° | 120.0° |
| HD1 | CD | HD2 | 98.8° | 109.4° |
| CZ | NE | HE1 | 106.6° | 120.0° |
| NE | CZ | NH1 | 121.1° | 120.0° |
| NE | CZ | NH2 | 119.3° | 120.0° |
| NH1 | CZ | NH2 | 119.7° | 119.9° |
| CZ | NH1 | HN11 | 109.5° | 120.0° |
| CZ | NH2 | HN21 | 119.2° | 120.1° |
| CZ | NH2 | HN22 | 108.7° | 120.0° |
| HN21 | NH2 | HN22 | 108.7° | 120.0° |
| O | C | C5 | 110.0° | 120.0° |
| C5 | N5 | C61 | 114.5° | 122.8° |
| N5 | C5 | S5 | 112.2° | 102.2° |
| N5 | C5 | C | 123.2° | 128.9° |
| N5 | C61 | C62 | 112.8° | 115.8° |
| N5 | C61 | C66 | 128.6° | 128.2° |
| S5 | C5 | C | 124.5° | 128.9° |
| C5 | S5 | C62 | 91.7° | 97.1° |
| S5 | C62 | C61 | 108.9° | 102.2° |
| S5 | C62 | C63 | 131.1° | 135.3° |
| C62 | C61 | C66 | 118.6° | 116.0° |
| C61 | C62 | C63 | 120.0° | 122.5° |
| C61 | C66 | C65 | 120.8° | 120.8° |
| C61 | C66 | H661 | 119.3° | 119.6° |
| C62 | C63 | C64 | 120.5° | 119.5° |
| C62 | C63 | H631 | 119.5° | 120.2° |
| C64 | C63 | H631 | 120.0° | 120.3° |
| C63 | C64 | C65 | 120.1° | 119.4° |
| C63 | C64 | H641 | 119.9° | 120.3° |
| C65 | C64 | H641 | 119.9° | 120.3° |
| C64 | C65 | C66 | 119.9° | 121.8° |
| C64 | C65 | H651 | 119.8° | 119.1° |
| C66 | C65 | H651 | 120.3° | 119.1° |
| C65 | C66 | H661 | 119.9° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C52 | C51 | C55 | CP | 148.1° | 119.3° |
| C52 | C51 | C55 | H511 | 111.6° | 119.3° |
| C52 | C51 | CP | H511 | 107.0° | 121.4° |
| C51 | C52 | C53 | H521 | 125.3° | 119.3° |
| C51 | C52 | C53 | H522 | 125.3° | 119.3° |
| C51 | C52 | H521 | H522 | 119.4° | 121.3° |
| C51 | C52 | C53 | C54 | 0.9° | 23.6° |
| C51 | C52 | C53 | H531 | 126.1° | 142.3° |
| C51 | C52 | C53 | H532 | 124.4° | 95.1° |
| C52 | C51 | C55 | C54 | 2.4° | 23.6° |
| C52 | C51 | C55 | H551 | 122.8° | 95.0° |
| C52 | C51 | C55 | H552 | 127.7° | 142.3° |
| C52 | C51 | CP | OP | 34.0° | 0.0° |
| C52 | C51 | CP | N | 145.6° | 180.0° |
| C55 | C51 | CP | H511 | 107.0° | 121.5° |
| C55 | C51 | C52 | C53 | 1.0° | 0.0° |
| C55 | C51 | C52 | H521 | 126.3° | 119.3° |
| C55 | C51 | C52 | H522 | 124.2° | 119.3° |
| C51 | C55 | C54 | C53 | 2.8° | 38.0° |
| C51 | C55 | C54 | H551 | 125.3° | 118.7° |
| C51 | C55 | C54 | H552 | 125.3° | 118.7° |
| C51 | C55 | C54 | H541 | 122.5° | 80.4° |
| C51 | C55 | C54 | H542 | 128.1° | 156.2° |
| C51 | C55 | H551 | H552 | 119.4° | 122.7° |
| C55 | C51 | CP | OP | 180.0° | 117.2° |
| C55 | C51 | CP | N | 0.5° | 62.8° |
| CP | C51 | C52 | C53 | 149.1° | 119.3° |
| CP | C51 | C52 | H521 | 85.6° | 121.4° |
| CP | C51 | C52 | H522 | 23.9° | 0.0° |
| CP | C51 | C55 | C54 | 150.6° | 142.9° |
| CP | C51 | C55 | H551 | 25.3° | 24.3° |
| CP | C51 | C55 | H552 | 84.2° | 98.4° |
| C51 | CP | OP | N | 179.5° | 180.0° |
| C51 | CP | N | CA | 177.5° | 180.0° |
| C51 | CP | N | H1N | 2.5° | 0.0° |
| H511 | C51 | C52 | C53 | 110.6° | 119.4° |
| H511 | C51 | C52 | H521 | 14.6° | 0.1° |
| H511 | C51 | C52 | H522 | 124.1° | 121.3° |
| H511 | C51 | C55 | C54 | 109.2° | 95.7° |
| H511 | C51 | C55 | H551 | 125.6° | 145.7° |
| H511 | C51 | C55 | H552 | 16.1° | 23.0° |
| H511 | C51 | CP | OP | 72.9° | 121.4° |
| H511 | C51 | CP | N | 107.5° | 58.7° |
| C53 | C52 | H521 | H522 | 119.4° | 121.5° |
| C52 | C53 | C54 | H531 | 125.3° | 118.7° |
| C52 | C53 | C54 | H532 | 125.2° | 118.7° |
| C52 | C53 | H531 | H532 | 118.9° | 122.6° |
| C52 | C53 | C54 | C55 | 2.3° | 38.0° |
| C52 | C53 | C54 | H541 | 123.0° | 80.4° |
| C52 | C53 | C54 | H542 | 127.6° | 156.2° |
| H521 | C52 | C53 | C54 | 124.4° | 95.6° |
| H521 | C52 | C53 | H531 | 0.8° | 23.0° |
| H521 | C52 | C53 | H532 | 110.3° | 145.7° |
| H522 | C52 | C53 | C54 | 126.1° | 142.9° |
| H522 | C52 | C53 | H531 | 108.6° | 98.5° |
| H522 | C52 | C53 | H532 | 0.9° | 24.2° |
| C54 | C53 | H531 | H532 | 118.8° | 122.6° |
| C53 | C54 | C55 | H541 | 125.3° | 118.4° |
| C53 | C54 | C55 | H542 | 125.3° | 118.2° |
| C53 | C54 | H541 | H542 | 118.9° | 123.3° |
| C53 | C54 | C55 | H551 | 122.4° | 80.7° |
| C53 | C54 | C55 | H552 | 128.1° | 156.7° |
| H531 | C53 | C54 | C55 | 127.6° | 156.6° |
| H531 | C53 | C54 | H541 | 2.3° | 38.3° |
| H531 | C53 | C54 | H542 | 107.1° | 85.1° |
| H532 | C53 | C54 | C55 | 122.9° | 80.7° |
| H532 | C53 | C54 | H541 | 111.8° | 160.9° |
| H532 | C53 | C54 | H542 | 2.4° | 37.5° |
| C55 | C54 | H541 | H542 | 118.9° | 123.4° |
| C54 | C55 | H551 | H552 | 119.4° | 122.6° |
| H541 | C54 | C55 | H551 | 112.3° | 160.9° |
| H541 | C54 | C55 | H552 | 2.8° | 38.3° |
| H542 | C54 | C55 | H551 | 2.9° | 37.5° |
| H542 | C54 | C55 | H552 | 106.6° | 85.1° |
| OP | CP | N | CA | 3.0° | 0.0° |
| OP | CP | N | H1N | 177.0° | 180.0° |
| CP | N | CA | H1N | 180.0° | 180.0° |
| CP | N | CA | CB | 124.3° | 60.0° |
| CP | N | CA | C | 117.4° | 60.0° |
| CP | N | CA | HA1 | 2.8° | 180.0° |
| N | CA | CB | C | 119.0° | 119.9° |
| N | CA | CB | HA1 | 120.8° | 119.9° |
| N | CA | C | HA1 | 120.9° | 120.0° |
| N | CA | CB | CG | 95.7° | 60.0° |
| N | CA | CB | HB1 | 29.6° | 180.0° |
| N | CA | CB | HB2 | 139.0° | 60.0° |
| N | CA | C | O | 175.6° | 29.9° |
| N | CA | C | C5 | 63.1° | 150.0° |
| H1N | N | CA | CB | 55.7° | 120.0° |
| H1N | N | CA | C | 62.6° | 120.0° |
| H1N | N | CA | HA1 | 177.2° | 0.0° |
| CB | CA | C | HA1 | 121.5° | 120.1° |
| CA | CB | CG | HB1 | 125.3° | 119.9° |
| CA | CB | CG | HB2 | 125.3° | 120.1° |
| CA | CB | HB1 | HB2 | 114.5° | 120.0° |
| CA | CB | CG | CD | 179.8° | 179.9° |
| CA | CB | CG | HG1 | 54.6° | 60.0° |
| CA | CB | CG | HG2 | 54.9° | 59.9° |
| CB | CA | C | O | 58.0° | 90.0° |
| CB | CA | C | C5 | 179.4° | 90.1° |
| C | CA | CB | CG | 145.3° | 180.0° |
| C | CA | CB | HB1 | 89.4° | 60.1° |
| C | CA | CB | HB2 | 20.0° | 59.9° |
| CA | C | O | C5 | 121.6° | 179.9° |
| CA | C | C5 | N5 | 109.3° | 0.3° |
| CA | C | C5 | S5 | 65.6° | 180.0° |
| HA1 | CA | CB | CG | 25.1° | 59.9° |
| HA1 | CA | CB | HB1 | 150.4° | 60.0° |
| HA1 | CA | CB | HB2 | 100.1° | 179.9° |
| HA1 | CA | C | O | 63.5° | 149.9° |
| HA1 | CA | C | C5 | 57.8° | 30.0° |
| CG | CB | HB1 | HB2 | 114.5° | 120.0° |
| CB | CG | CD | HG1 | 125.2° | 120.0° |
| CB | CG | CD | HG2 | 125.2° | 120.0° |
| CB | CG | HG1 | HG2 | 118.4° | 120.0° |
| CB | CG | CD | NE | 159.1° | 180.0° |
| CB | CG | CD | HD1 | 33.8° | 60.0° |
| CB | CG | CD | HD2 | 75.6° | 60.0° |
| HB1 | CB | CG | CD | 54.9° | 60.0° |
| HB1 | CB | CG | HG1 | 179.9° | 180.0° |
| HB1 | CB | CG | HG2 | 70.4° | 60.0° |
| HB2 | CB | CG | CD | 54.5° | 60.0° |
| HB2 | CB | CG | HG1 | 70.7° | 60.0° |
| HB2 | CB | CG | HG2 | 179.8° | 180.0° |
| CD | CG | HG1 | HG2 | 118.5° | 119.9° |
| CG | CD | NE | HD1 | 125.3° | 120.1° |
| CG | CD | NE | HD2 | 125.3° | 120.0° |
| CG | CD | HD1 | HD2 | 117.4° | 120.0° |
| CG | CD | NE | CZ | 172.5° | 180.0° |
| CG | CD | NE | HE1 | 62.2° | 0.0° |
| HG1 | CG | CD | NE | 75.7° | 59.9° |
| HG1 | CG | CD | HD1 | 159.0° | 180.0° |
| HG1 | CG | CD | HD2 | 49.6° | 60.0° |
| HG2 | CG | CD | NE | 33.9° | 60.0° |
| HG2 | CG | CD | HD1 | 91.4° | 60.1° |
| HG2 | CG | CD | HD2 | 159.2° | 180.0° |
| NE | CD | HD1 | HD2 | 117.4° | 120.0° |
| CD | NE | CZ | HE1 | 125.3° | 180.0° |
| CD | NE | CZ | NH1 | 0.1° | 0.0° |
| CD | NE | CZ | NH2 | 179.1° | 180.0° |
| HD1 | CD | NE | CZ | 62.2° | 60.0° |
| HD1 | CD | NE | HE1 | 63.1° | 120.0° |
| HD2 | CD | NE | CZ | 47.2° | 60.0° |
| HD2 | CD | NE | HE1 | 172.4° | 120.0° |
| NE | CZ | NH1 | NH2 | 179.2° | 180.0° |
| NE | CZ | NH1 | HN11 | 101.5° | 0.0° |
| NE | CZ | NH2 | HN21 | 180.0° | 180.0° |
| NE | CZ | NH2 | HN22 | 54.8° | 0.2° |
| HE1 | NE | CZ | NH1 | 125.1° | 180.0° |
| HE1 | NE | CZ | NH2 | 55.6° | 0.1° |
| NH1 | CZ | NH2 | HN21 | 0.8° | 0.0° |
| NH1 | CZ | NH2 | HN22 | 126.0° | 179.7° |
| NH2 | CZ | NH1 | HN11 | 79.3° | 179.9° |
| CZ | NH2 | HN21 | HN22 | 125.2° | 179.7° |
| O | C | C5 | N5 | 129.6° | 179.6° |
| O | C | C5 | S5 | 55.5° | 0.1° |
| N5 | C5 | S5 | C | 175.4° | 179.7° |
| N5 | C5 | S5 | C62 | 0.1° | 0.3° |
| C5 | N5 | C61 | C62 | 0.1° | 0.6° |
| C5 | N5 | C61 | C66 | 179.7° | 179.7° |
| C61 | N5 | C5 | S5 | 0.1° | 0.5° |
| C61 | N5 | C5 | C | 175.4° | 179.7° |
| N5 | C61 | C62 | S5 | 0.0° | 0.3° |
| N5 | C61 | C62 | C66 | 179.7° | 179.7° |
| N5 | C61 | C62 | C63 | 179.3° | 179.7° |
| N5 | C61 | C66 | C65 | 179.2° | 179.6° |
| N5 | C61 | C66 | H661 | 0.8° | 0.3° |
| C5 | S5 | C62 | C61 | 0.1° | 0.0° |
| C5 | S5 | C62 | C63 | 179.2° | 180.0° |
| C | C5 | S5 | C62 | 175.3° | 180.0° |
| S5 | C62 | C61 | C63 | 179.3° | 180.0° |
| S5 | C62 | C61 | C66 | 179.6° | 180.0° |
| S5 | C62 | C63 | C64 | 179.0° | 180.0° |
| S5 | C62 | C63 | H631 | 1.0° | 0.1° |
| C61 | C62 | C63 | C64 | 0.2° | 0.0° |
| C61 | C62 | C63 | H631 | 179.8° | 180.0° |
| C62 | C61 | C66 | C65 | 0.4° | 0.1° |
| C62 | C61 | C66 | H661 | 179.6° | 180.0° |
| C66 | C61 | C62 | C63 | 0.3° | 0.0° |
| C61 | C66 | C65 | C64 | 0.0° | 0.0° |
| C61 | C66 | C65 | H661 | 180.0° | 179.9° |
| C61 | C66 | C65 | H651 | 180.0° | 180.0° |
| C62 | C63 | C64 | H631 | 180.0° | 180.0° |
| C62 | C63 | C64 | C65 | 0.6° | 0.0° |
| C62 | C63 | C64 | H641 | 179.4° | 180.0° |
| C63 | C64 | C65 | H641 | 180.0° | 180.0° |
| C63 | C64 | C65 | C66 | 0.5° | 0.0° |
| C63 | C64 | C65 | H651 | 179.5° | 180.0° |
| H631 | C63 | C64 | C65 | 179.4° | 179.9° |
| H631 | C63 | C64 | H641 | 0.6° | 0.0° |
| C64 | C65 | C66 | H651 | 180.0° | 180.0° |
| C64 | C65 | C66 | H661 | 180.0° | 180.0° |
| H641 | C64 | C65 | C66 | 179.5° | 180.0° |
| H641 | C64 | C65 | H651 | 0.5° | 0.0° |
| H651 | C65 | C66 | H661 | 0.0° | 0.0° |
