IOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N2 | sing | 1.47Å | 1.42Å | |
| C3 | C4 | sing | 1.52Å | 1.51Å | |
| N2 | C1 | sing | 1.36Å | 1.41Å | |
| O4 | C4 | doub | 1.22Å | 1.41Å | |
| C4 | N5 | sing | 1.33Å | 1.40Å | |
| C1 | N5 | doub | 1.32Å | 1.37Å | |
| C1 | NE | sing | 1.36Å | 1.34Å | |
| NE | CD | sing | 1.47Å | 1.43Å | |
| CD | CG | sing | 1.53Å | 1.45Å | |
| CG | CB | sing | 1.53Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.59Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| NE | HE | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 11.57Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C3 | N2 | 108.3° | 110.6° |
| C6 | C3 | C4 | 109.2° | 110.9° |
| C6 | C3 | H3 | 112.0° | 110.7° |
| C3 | C6 | H63 | 109.5° | 109.5° |
| C3 | C6 | H61 | 109.5° | 109.5° |
| C3 | C6 | H62 | 109.5° | 109.5° |
| N2 | C3 | C4 | 100.3° | 103.2° |
| C3 | N2 | C1 | 107.8° | 105.9° |
| C3 | N2 | H5 | 126.1° | 127.1° |
| N2 | C3 | H3 | 113.9° | 110.6° |
| C3 | C4 | O4 | 116.6° | 127.0° |
| C3 | C4 | N5 | 106.8° | 106.0° |
| C4 | C3 | H3 | 112.5° | 110.5° |
| N2 | C1 | N5 | 110.8° | 112.4° |
| N2 | C1 | NE | 127.3° | 123.8° |
| C1 | N2 | H5 | 126.1° | 127.1° |
| O4 | C4 | N5 | 118.4° | 127.0° |
| C4 | N5 | C1 | 104.8° | 112.5° |
| N5 | C1 | NE | 121.9° | 123.8° |
| C1 | NE | CD | 118.9° | 120.0° |
| C1 | NE | HE | 120.5° | 120.0° |
| NE | CD | CG | 103.1° | 109.5° |
| NE | CD | HD3 | 111.0° | 109.4° |
| NE | CD | HD2 | 111.0° | 109.5° |
| CD | NE | HE | 120.5° | 120.0° |
| CD | CG | CB | 116.8° | 109.4° |
| CD | CG | HG3 | 107.6° | 109.5° |
| CD | CG | HG2 | 107.6° | 109.5° |
| CG | CD | HD3 | 111.0° | 109.5° |
| CG | CD | HD2 | 111.0° | 109.5° |
| CG | CB | CA | 107.9° | 109.4° |
| CG | CB | HB3 | 109.9° | 109.5° |
| CG | CB | HB2 | 109.9° | 109.5° |
| CB | CG | HG3 | 107.6° | 109.5° |
| CB | CG | HG2 | 107.6° | 109.5° |
| CB | CA | N | 109.2° | 109.5° |
| CB | CA | C | 104.6° | 109.5° |
| CB | CA | HA | 109.6° | 109.5° |
| CA | CB | HB3 | 109.8° | 109.5° |
| CA | CB | HB2 | 109.8° | 109.5° |
| N | CA | C | 111.1° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 111.3° | 109.4° |
| CA | C | O | 119.2° | 120.0° |
| C | CA | HA | 110.8° | 109.4° |
| CA | C | OXT | 84.1° | 120.0° |
| O | C | OXT | 125.6° | 120.0° |
| H | N | H2 | 109.5° | 111.0° |
| HB3 | CB | HB2 | 109.5° | 109.5° |
| HG3 | CG | HG2 | 109.5° | 109.5° |
| HD3 | CD | HD2 | 109.5° | 109.5° |
| H63 | C6 | H61 | 109.5° | 109.5° |
| H63 | C6 | H62 | 109.4° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C3 | N2 | C4 | 114.4° | 118.7° |
| C6 | C3 | N2 | H3 | 125.3° | 123.1° |
| C6 | C3 | C4 | H3 | 125.0° | 123.2° |
| C6 | C3 | N2 | C1 | 91.2° | 118.4° |
| C6 | C3 | C4 | O4 | 52.2° | 61.4° |
| C6 | C3 | C4 | N5 | 82.7° | 118.1° |
| C6 | C3 | N2 | H5 | 88.8° | 61.5° |
| C3 | C6 | H63 | H61 | 120.0° | 120.0° |
| C3 | C6 | H63 | H62 | 120.0° | 120.0° |
| C3 | C6 | H61 | H62 | 120.0° | 120.0° |
| N2 | C3 | C4 | H3 | 121.3° | 118.3° |
| C3 | N2 | C1 | H5 | 180.0° | 179.9° |
| N2 | C3 | C4 | O4 | 165.9° | 179.9° |
| N2 | C3 | C4 | N5 | 31.0° | 0.4° |
| C3 | N2 | C1 | N5 | 8.3° | 0.0° |
| C3 | N2 | C1 | NE | 172.0° | 179.7° |
| N2 | C3 | C6 | H63 | 180.0° | 60.0° |
| N2 | C3 | C6 | H61 | 60.0° | 180.0° |
| N2 | C3 | C6 | H62 | 60.0° | 60.1° |
| C4 | C3 | N2 | C1 | 23.2° | 0.2° |
| C3 | C4 | O4 | N5 | 129.7° | 179.5° |
| C3 | C4 | N5 | C1 | 26.9° | 0.4° |
| C4 | C3 | N2 | H5 | 156.8° | 179.8° |
| C4 | C3 | C6 | H63 | 71.6° | 173.9° |
| C4 | C3 | C6 | H61 | 48.4° | 66.1° |
| C4 | C3 | C6 | H62 | 168.4° | 53.9° |
| N2 | C1 | N5 | C4 | 12.1° | 0.2° |
| N2 | C1 | N5 | NE | 179.7° | 179.8° |
| N2 | C1 | NE | CD | 178.5° | 179.7° |
| N2 | C1 | NE | HE | 1.4° | 0.2° |
| C1 | N2 | C3 | H3 | 143.5° | 118.5° |
| O4 | C4 | N5 | C1 | 160.9° | 179.9° |
| O4 | C4 | C3 | H3 | 72.7° | 61.7° |
| C4 | N5 | C1 | NE | 167.6° | 180.0° |
| N5 | C4 | C3 | H3 | 152.3° | 118.7° |
| N5 | C1 | NE | CD | 1.1° | 0.0° |
| N5 | C1 | NE | HE | 178.9° | 180.0° |
| N5 | C1 | N2 | H5 | 171.7° | 180.0° |
| C1 | NE | CD | HE | 180.0° | 180.0° |
| C1 | NE | CD | CG | 109.5° | 180.0° |
| C1 | NE | CD | HD3 | 131.5° | 60.0° |
| C1 | NE | CD | HD2 | 9.4° | 60.0° |
| NE | C1 | N2 | H5 | 8.0° | 0.2° |
| NE | CD | CG | HD3 | 119.0° | 120.0° |
| NE | CD | CG | HD2 | 119.0° | 120.0° |
| NE | CD | CG | CB | 59.8° | 180.0° |
| NE | CD | CG | HG3 | 61.2° | 60.0° |
| NE | CD | CG | HG2 | 179.1° | 60.0° |
| NE | CD | HD3 | HD2 | 122.9° | 120.0° |
| CD | CG | CB | HG3 | 121.1° | 120.0° |
| CD | CG | CB | HG2 | 121.1° | 120.0° |
| CD | CG | CB | CA | 111.2° | NaN° |
| CD | CG | CB | HB3 | 8.5° | 60.0° |
| CD | CG | CB | HB2 | 129.0° | 60.0° |
| CD | CG | HG3 | HG2 | 116.7° | 120.0° |
| CG | CD | HD3 | HD2 | 123.0° | 120.0° |
| CG | CD | NE | HE | 70.4° | 0.0° |
| CG | CB | CA | HB3 | 119.8° | 120.0° |
| CG | CB | CA | HB2 | 119.8° | 120.0° |
| CG | CB | CA | N | 55.7° | 65.0° |
| CG | CB | CA | C | 63.2° | 175.0° |
| CG | CB | CA | HA | 177.9° | 55.0° |
| CG | CB | HB3 | HB2 | 120.7° | 120.0° |
| CB | CG | HG3 | HG2 | 116.7° | 120.0° |
| CB | CG | CD | HD3 | 178.8° | 60.0° |
| CB | CG | CD | HD2 | 59.1° | 60.0° |
| CB | CA | N | C | 114.9° | 120.0° |
| CB | CA | N | HA | 121.1° | 120.0° |
| CB | CA | C | HA | 118.1° | 120.0° |
| CB | CA | C | O | 100.2° | 100.0° |
| CB | CA | N | H | 180.0° | 176.0° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CA | CB | HB3 | HB2 | 120.7° | 120.0° |
| CA | CB | CG | HG3 | 127.7° | 60.0° |
| CA | CB | CG | HG2 | 9.9° | 60.0° |
| CB | CA | C | OXT | 132.0° | 80.0° |
| N | CA | C | HA | 124.3° | 120.0° |
| N | CA | C | O | 17.4° | 20.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HB3 | 64.1° | 55.0° |
| N | CA | CB | HB2 | 175.5° | 175.0° |
| N | CA | C | OXT | 110.3° | 160.0° |
| CA | C | O | OXT | 104.8° | 180.0° |
| C | CA | N | H | 65.1° | 64.0° |
| C | CA | N | H2 | 54.9° | 60.0° |
| C | CA | CB | HB3 | 177.0° | 65.0° |
| C | CA | CB | HB2 | 56.5° | 55.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| O | C | CA | HA | 141.7° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.1° |
| H | N | CA | HA | 58.9° | 56.0° |
| H2 | N | CA | HA | 178.9° | 180.0° |
| HA | CA | CB | HB3 | 58.1° | 175.0° |
| HA | CA | CB | HB2 | 62.4° | 65.0° |
| HA | CA | C | OXT | 13.9° | 40.1° |
| HB3 | CB | CG | HG3 | 112.5° | 180.0° |
| HB3 | CB | CG | HG2 | 129.6° | 60.0° |
| HB2 | CB | CG | HG3 | 8.0° | 60.0° |
| HB2 | CB | CG | HG2 | 109.9° | 180.0° |
| HG3 | CG | CD | HD3 | 57.8° | 180.0° |
| HG3 | CG | CD | HD2 | 179.8° | 60.0° |
| HG2 | CG | CD | HD3 | 60.1° | 60.0° |
| HG2 | CG | CD | HD2 | 61.9° | 180.0° |
| HD3 | CD | NE | HE | 48.6° | 120.0° |
| HD2 | CD | NE | HE | 170.6° | 120.0° |
| H5 | N2 | C3 | H3 | 36.5° | 61.6° |
| H3 | C3 | C6 | H63 | 53.6° | 63.1° |
| H3 | C3 | C6 | H61 | 173.6° | 56.9° |
| H3 | C3 | C6 | H62 | 66.4° | 176.9° |
| H63 | C6 | H61 | H62 | 120.0° | 120.0° |
