85J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CI | CT | sing | 1.53Å | 1.52Å | |
| CT | CZ | sing | 1.53Å | 1.53Å | |
| OE1 | CD | doub | 1.21Å | 1.26Å | |
| O | C | doub | 1.21Å | 1.20Å | |
| CZ | NE2 | sing | 1.46Å | 1.48Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CD | NE2 | sing | 1.35Å | 1.34Å | |
| CD | CG | sing | 1.51Å | 1.51Å | |
| CG | CB | sing | 1.53Å | 1.52Å | |
| C | OXT | sing | 1.34Å | 1.50Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CG | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| NE2 | H9 | sing | 0.97Å | 1.00Å | |
| CZ | H10 | sing | 1.09Å | 1.10Å | |
| CZ | H11 | sing | 1.09Å | 1.10Å | |
| CT | H12 | sing | 1.09Å | 1.10Å | |
| CT | H13 | sing | 1.09Å | 1.10Å | |
| CI | H14 | sing | 1.09Å | 1.10Å | |
| CI | H15 | sing | 1.09Å | 1.10Å | |
| CI | H16 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CI | CT | CZ | 110.3° | 109.5° |
| CI | CT | H12 | 109.3° | 109.4° |
| CI | CT | H13 | 109.2° | 109.5° |
| CT | CI | H14 | 109.5° | 109.4° |
| CT | CI | H15 | 109.5° | 109.5° |
| CT | CI | H16 | 109.5° | 109.5° |
| CT | CZ | NE2 | 106.7° | 109.5° |
| CT | CZ | H10 | 110.2° | 109.5° |
| CT | CZ | H11 | 110.1° | 109.5° |
| CZ | CT | H12 | 109.3° | 109.4° |
| CZ | CT | H13 | 109.3° | 109.5° |
| OE1 | CD | NE2 | 123.9° | 120.0° |
| OE1 | CD | CG | 121.1° | 120.0° |
| O | C | CA | 124.0° | 120.0° |
| O | C | OXT | 114.5° | 120.0° |
| CZ | NE2 | CD | 122.8° | 120.0° |
| CZ | NE2 | H9 | 118.6° | 120.0° |
| NE2 | CZ | H10 | 110.2° | 109.5° |
| NE2 | CZ | H11 | 110.2° | 109.4° |
| C | CA | N | 111.4° | 109.4° |
| C | CA | CB | 106.5° | 109.5° |
| CA | C | OXT | 119.6° | 120.0° |
| C | CA | HA | 109.8° | 109.5° |
| N | CA | CB | 108.9° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.4° | 111.0° |
| N | CA | HA | 110.7° | 109.5° |
| CA | CB | CG | 113.1° | 109.5° |
| CB | CA | HA | 109.5° | 109.5° |
| CA | CB | H5 | 108.5° | 109.5° |
| CA | CB | H6 | 108.6° | 109.5° |
| NE2 | CD | CG | 115.0° | 120.0° |
| CD | NE2 | H9 | 118.6° | 120.0° |
| CD | CG | CB | 110.1° | 109.5° |
| CD | CG | H7 | 109.3° | 109.5° |
| CD | CG | H8 | 109.3° | 109.5° |
| CG | CB | H5 | 108.6° | 109.5° |
| CG | CB | H6 | 108.6° | 109.5° |
| CB | CG | H7 | 109.3° | 109.5° |
| CB | CG | H8 | 109.3° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| H2 | N | H | 109.4° | 111.0° |
| H5 | CB | H6 | 109.4° | 109.5° |
| H7 | CG | H8 | 109.5° | 109.5° |
| H10 | CZ | H11 | 109.5° | 109.5° |
| H12 | CT | H13 | 109.5° | 109.5° |
| H14 | CI | H15 | 109.5° | 109.5° |
| H14 | CI | H16 | 109.5° | 109.4° |
| H15 | CI | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CI | CT | CZ | H12 | 120.1° | 119.9° |
| CI | CT | CZ | H13 | 120.1° | 120.0° |
| CI | CT | CZ | NE2 | 166.1° | 179.9° |
| CI | CT | CZ | H10 | 74.3° | 60.0° |
| CI | CT | CZ | H11 | 46.5° | 60.0° |
| CI | CT | H12 | H13 | 119.6° | 120.0° |
| CT | CI | H14 | H15 | 120.0° | 120.0° |
| CT | CI | H14 | H16 | 120.0° | 119.9° |
| CT | CI | H15 | H16 | 120.0° | 120.0° |
| CT | CZ | NE2 | H10 | 119.6° | 120.0° |
| CT | CZ | NE2 | H11 | 119.6° | 120.0° |
| CT | CZ | NE2 | CD | 85.0° | 180.0° |
| CT | CZ | NE2 | H9 | 95.0° | 0.0° |
| CT | CZ | H10 | H11 | 121.2° | 120.0° |
| CZ | CT | H12 | H13 | 119.6° | 120.0° |
| CZ | CT | CI | H14 | 180.0° | 60.1° |
| CZ | CT | CI | H15 | 60.0° | 60.0° |
| CZ | CT | CI | H16 | 60.0° | 180.0° |
| OE1 | CD | NE2 | CZ | 0.4° | 0.1° |
| OE1 | CD | NE2 | CG | 177.4° | 180.0° |
| OE1 | CD | CG | CB | 98.0° | 0.0° |
| OE1 | CD | CG | H7 | 142.0° | 120.0° |
| OE1 | CD | CG | H8 | 22.1° | 120.0° |
| OE1 | CD | NE2 | H9 | 179.6° | 180.0° |
| O | C | CA | OXT | 163.4° | 179.9° |
| O | C | CA | N | 131.1° | 20.1° |
| O | C | CA | CB | 110.3° | 100.0° |
| O | C | CA | HA | 8.1° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CZ | NE2 | CD | H9 | 180.0° | 179.9° |
| CZ | NE2 | CD | CG | 176.9° | 180.0° |
| NE2 | CZ | H10 | H11 | 121.3° | 120.0° |
| NE2 | CZ | CT | H12 | 45.9° | 60.0° |
| NE2 | CZ | CT | H13 | 73.8° | 60.0° |
| C | CA | N | CB | 117.1° | 120.0° |
| C | CA | N | HA | 122.5° | 119.9° |
| C | CA | CB | HA | 118.6° | 120.0° |
| C | CA | CB | CG | 155.4° | 175.0° |
| C | CA | N | H2 | 180.0° | 63.9° |
| C | CA | N | H | 60.0° | 60.1° |
| C | CA | CB | H5 | 84.0° | 65.0° |
| C | CA | CB | H6 | 34.8° | 55.0° |
| CA | C | OXT | HXT | 164.9° | 180.0° |
| N | CA | CB | HA | 121.1° | 120.0° |
| N | CA | CB | CG | 84.4° | 65.1° |
| N | CA | C | OXT | 32.3° | 160.0° |
| CA | N | H2 | H | 120.0° | 124.0° |
| N | CA | CB | H5 | 36.2° | 55.0° |
| N | CA | CB | H6 | 155.1° | 175.0° |
| CA | CB | CG | CD | 59.4° | 180.0° |
| CA | CB | CG | H5 | 120.5° | 120.0° |
| CA | CB | CG | H6 | 120.6° | 120.0° |
| CB | CA | C | OXT | 86.3° | 80.0° |
| CB | CA | N | H2 | 62.9° | 176.1° |
| CB | CA | N | H | 177.1° | 59.9° |
| CA | CB | H5 | H6 | 118.3° | 120.0° |
| CA | CB | CG | H7 | 179.5° | 60.0° |
| CA | CB | CG | H8 | 60.7° | 60.0° |
| NE2 | CD | CG | CB | 79.5° | 180.0° |
| NE2 | CD | CG | H7 | 40.6° | 59.9° |
| NE2 | CD | CG | H8 | 160.4° | 60.1° |
| CD | NE2 | CZ | H10 | 155.4° | 59.9° |
| CD | NE2 | CZ | H11 | 34.5° | 60.0° |
| CD | CG | CB | H7 | 120.1° | 120.0° |
| CD | CG | CB | H8 | 120.1° | 120.0° |
| CD | CG | CB | H5 | 179.9° | 60.0° |
| CD | CG | CB | H6 | 61.2° | 60.0° |
| CD | CG | H7 | H8 | 119.7° | 120.0° |
| CG | CD | NE2 | H9 | 3.1° | 0.1° |
| CG | CB | CA | HA | 36.8° | 55.0° |
| CG | CB | H5 | H6 | 118.4° | 120.0° |
| CB | CG | H7 | H8 | 119.7° | 119.9° |
| OXT | C | CA | HA | 155.3° | 40.1° |
| H2 | N | CA | HA | 57.5° | 56.0° |
| H | N | CA | HA | 62.5° | 180.0° |
| HA | CA | CB | H5 | 157.3° | 175.0° |
| HA | CA | CB | H6 | 83.8° | 65.0° |
| H5 | CB | CG | H7 | 60.0° | 180.0° |
| H5 | CB | CG | H8 | 59.8° | 60.0° |
| H6 | CB | CG | H7 | 58.9° | 60.0° |
| H6 | CB | CG | H8 | 178.7° | 180.0° |
| H9 | NE2 | CZ | H10 | 24.6° | 120.0° |
| H9 | NE2 | CZ | H11 | 145.5° | 120.0° |
| H10 | CZ | CT | H12 | 165.5° | 180.0° |
| H10 | CZ | CT | H13 | 45.8° | 60.0° |
| H11 | CZ | CT | H12 | 73.6° | 60.0° |
| H11 | CZ | CT | H13 | 166.6° | 180.0° |
| H12 | CT | CI | H14 | 59.9° | 180.0° |
| H12 | CT | CI | H15 | 60.1° | 59.9° |
| H12 | CT | CI | H16 | 179.9° | 60.1° |
| H13 | CT | CI | H14 | 59.9° | 59.9° |
| H13 | CT | CI | H15 | 179.9° | 180.0° |
| H13 | CT | CI | H16 | 60.1° | 60.0° |
| H14 | CI | H15 | H16 | 120.0° | 120.0° |
