CIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.22Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| CA | C3 | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | N6 | sing | 1.47Å | 1.50Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| N6 | C7 | sing | 1.35Å | 1.31Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C7 | O7 | doub | 1.22Å | 1.23Å | |
| C7 | N8 | sing | 1.35Å | 1.30Å | |
| N8 | HN81 | sing | 0.97Å | 1.00Å | |
| N8 | HN82 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 123.8° | 120.0° |
| O | C | CA | 117.9° | 120.0° |
| OXT | C | CA | 118.3° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | N | 109.3° | 109.4° |
| C | CA | C3 | 110.7° | 109.5° |
| C | CA | HA | 108.7° | 109.5° |
| N | CA | C3 | 109.5° | 109.5° |
| N | CA | HA | 110.0° | 109.5° |
| CA | N | H2 | 109.5° | 111.1° |
| CA | N | H | 109.5° | 111.0° |
| C3 | CA | HA | 108.6° | 109.5° |
| CA | C3 | C4 | 110.6° | 109.4° |
| CA | C3 | H31 | 109.1° | 109.4° |
| CA | C3 | H32 | 109.1° | 109.4° |
| H2 | N | H | 109.4° | 110.9° |
| C4 | C3 | H31 | 109.1° | 109.5° |
| C4 | C3 | H32 | 109.1° | 109.5° |
| C3 | C4 | C5 | 109.8° | 109.4° |
| C3 | C4 | H41 | 109.3° | 109.5° |
| C3 | C4 | H42 | 109.4° | 109.5° |
| H31 | C3 | H32 | 109.9° | 109.5° |
| C5 | C4 | H41 | 109.3° | 109.5° |
| C5 | C4 | H42 | 109.3° | 109.5° |
| C4 | C5 | N6 | 109.0° | 109.5° |
| C4 | C5 | H51 | 109.6° | 109.5° |
| C4 | C5 | H52 | 109.6° | 109.5° |
| H41 | C4 | H42 | 109.6° | 109.4° |
| N6 | C5 | H51 | 109.6° | 109.4° |
| N6 | C5 | H52 | 109.6° | 109.4° |
| C5 | N6 | C7 | 120.6° | 120.0° |
| C5 | N6 | HN6 | 119.7° | 120.0° |
| H51 | C5 | H52 | 109.3° | 109.5° |
| C7 | N6 | HN6 | 119.7° | 120.0° |
| N6 | C7 | O7 | 120.7° | 120.0° |
| N6 | C7 | N8 | 119.8° | 120.0° |
| O7 | C7 | N8 | 119.4° | 120.1° |
| C7 | N8 | HN81 | 120.0° | 120.1° |
| C7 | N8 | HN82 | 120.0° | 120.0° |
| HN81 | N8 | HN82 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 179.9° | 179.7° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O | C | CA | N | 135.8° | 20.0° |
| O | C | CA | C3 | 103.4° | 100.0° |
| O | C | CA | HA | 15.8° | 140.0° |
| OXT | C | CA | N | 44.3° | 159.7° |
| OXT | C | CA | C3 | 76.4° | 80.3° |
| OXT | C | CA | HA | 164.3° | 39.7° |
| CA | C | OXT | HXT | 179.9° | 179.7° |
| C | CA | N | C3 | 121.5° | 120.0° |
| C | CA | N | HA | 119.3° | 120.0° |
| C | CA | C3 | HA | 119.3° | 120.0° |
| C | CA | N | H2 | 180.0° | 60.0° |
| C | CA | N | H | 60.0° | 176.1° |
| C | CA | C3 | C4 | 22.6° | 175.0° |
| C | CA | C3 | H31 | 142.6° | 65.0° |
| C | CA | C3 | H32 | 97.4° | 55.0° |
| N | CA | C3 | HA | 120.1° | 120.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | C3 | C4 | 143.2° | 65.0° |
| N | CA | C3 | H31 | 96.8° | 54.9° |
| N | CA | C3 | H32 | 23.2° | 175.0° |
| C3 | CA | N | H2 | 58.5° | 59.9° |
| C3 | CA | N | H | 178.5° | 64.0° |
| CA | C3 | C4 | H31 | 120.0° | 120.0° |
| CA | C3 | C4 | H32 | 120.0° | 120.0° |
| CA | C3 | H31 | H32 | 119.5° | 120.0° |
| CA | C3 | C4 | C5 | 73.6° | 180.0° |
| CA | C3 | C4 | H41 | 166.4° | 60.0° |
| CA | C3 | C4 | H42 | 46.4° | 60.0° |
| HA | CA | N | H2 | 60.7° | 180.0° |
| HA | CA | N | H | 59.3° | 56.1° |
| HA | CA | C3 | C4 | 96.7° | 55.0° |
| HA | CA | C3 | H31 | 23.3° | 175.0° |
| HA | CA | C3 | H32 | 143.3° | 65.0° |
| C4 | C3 | H31 | H32 | 119.6° | 120.1° |
| C3 | C4 | C5 | H41 | 120.0° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 119.9° | 120.0° |
| C3 | C4 | C5 | N6 | 161.0° | 180.0° |
| C3 | C4 | C5 | H51 | 41.0° | 60.1° |
| C3 | C4 | C5 | H52 | 79.0° | 60.0° |
| H31 | C3 | C4 | C5 | 46.4° | 60.1° |
| H31 | C3 | C4 | H41 | 73.6° | 179.9° |
| H31 | C3 | C4 | H42 | 166.4° | 60.0° |
| H32 | C3 | C4 | C5 | 166.4° | 60.0° |
| H32 | C3 | C4 | H41 | 46.4° | 60.0° |
| H32 | C3 | C4 | H42 | 73.6° | 180.0° |
| C5 | C4 | H41 | H42 | 119.8° | 120.0° |
| C4 | C5 | N6 | H51 | 120.0° | 120.0° |
| C4 | C5 | N6 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 120.2° | 120.1° |
| C4 | C5 | N6 | C7 | 178.8° | 180.0° |
| C4 | C5 | N6 | HN6 | 1.2° | 0.0° |
| H41 | C4 | C5 | N6 | 79.0° | 60.0° |
| H41 | C4 | C5 | H51 | 161.0° | 180.0° |
| H41 | C4 | C5 | H52 | 41.0° | 59.9° |
| H42 | C4 | C5 | N6 | 41.0° | 60.0° |
| H42 | C4 | C5 | H51 | 79.0° | 60.0° |
| H42 | C4 | C5 | H52 | 161.0° | 179.9° |
| N6 | C5 | H51 | H52 | 120.2° | 119.9° |
| C5 | N6 | C7 | HN6 | 180.0° | 179.9° |
| C5 | N6 | C7 | O7 | 126.7° | 0.0° |
| C5 | N6 | C7 | N8 | 54.1° | 180.0° |
| H51 | C5 | N6 | C7 | 61.2° | 60.0° |
| H51 | C5 | N6 | HN6 | 118.8° | 119.9° |
| H52 | C5 | N6 | C7 | 58.8° | 60.0° |
| H52 | C5 | N6 | HN6 | 121.2° | 120.1° |
| N6 | C7 | O7 | N8 | 179.2° | 180.0° |
| N6 | C7 | N8 | HN81 | 179.2° | 0.0° |
| N6 | C7 | N8 | HN82 | 0.8° | 180.0° |
| HN6 | N6 | C7 | O7 | 53.3° | 179.9° |
| HN6 | N6 | C7 | N8 | 125.9° | 0.1° |
| O7 | C7 | N8 | HN81 | 0.0° | 180.0° |
| O7 | C7 | N8 | HN82 | 180.0° | 0.0° |
| C7 | N8 | HN81 | HN82 | 180.0° | 180.0° |
