CR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.49Å | 1.41Å | |
| C11 | C4 | sing | 1.49Å | 1.43Å | |
| C11 | O13 | doub | 1.23Å | 1.35Å | |
| C12 | C6 | doub | 1.34Å | 1.39Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.34Å | 1.40Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.46Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.45Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | doub | 1.34Å | 1.47Å | |
| C8 | CA2 | sing | 1.43Å | 1.38Å | |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| CA2 | C2 | doub | 1.36Å | 1.47Å | Aromatic |
| CA2 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | N22 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | C23 | sing | 1.37Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | O2 | sing | 1.22Å | 1.23Å | |
| N3 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | CA3 | sing | 1.45Å | 1.48Å | |
| C1 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | CA1 | sing | 1.48Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | CA1 | sing | 1.56Å | 1.54Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C21 | N22 | sing | 1.34Å | 1.38Å | Aromatic |
| C21 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| N22 | H22 | sing | 1.01Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N1 | CA1 | sing | 1.48Å | 1.48Å | |
| N1 | H | sing | 0.99Å | 1.00Å | |
| N1 | H2 | sing | 0.99Å | 1.00Å | |
| CA1 | HA1 | sing | 1.11Å | 1.10Å | |
| C3 | CA3 | sing | 1.50Å | 1.49Å | |
| C3 | O3 | doub | 1.22Å | 26.88Å | |
| C3 | OXT | sing | 1.36Å | 1.21Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.10Å | 1.10Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C4 | 120.4° | 117.8° |
| C12 | C11 | O13 | 119.4° | 121.1° |
| C11 | C12 | C6 | 120.2° | 120.3° |
| C11 | C12 | H12 | 119.9° | 118.1° |
| C4 | C11 | O13 | 120.2° | 121.1° |
| C11 | C4 | C5 | 119.9° | 120.4° |
| C11 | C4 | H4 | 120.1° | 118.0° |
| C6 | C12 | H12 | 119.9° | 121.6° |
| C12 | C6 | C7 | 120.3° | 121.0° |
| C12 | C6 | H6 | 119.9° | 119.7° |
| C5 | C4 | H4 | 120.0° | 121.6° |
| C4 | C5 | C7 | 119.8° | 121.0° |
| C4 | C5 | H5 | 120.1° | 119.8° |
| C7 | C5 | H5 | 120.1° | 119.2° |
| C5 | C7 | C6 | 119.5° | 119.5° |
| C5 | C7 | C8 | 122.2° | 120.3° |
| C7 | C6 | H6 | 119.8° | 119.2° |
| C6 | C7 | C8 | 118.2° | 120.3° |
| C7 | C8 | CA2 | 134.0° | 124.4° |
| C7 | C8 | H8 | 113.0° | 117.2° |
| CA2 | C8 | H8 | 113.0° | 118.4° |
| C8 | CA2 | C2 | 125.3° | 127.6° |
| C8 | CA2 | N2 | 128.4° | 120.0° |
| C2 | CA2 | N2 | 106.2° | 112.4° |
| CA2 | C2 | N3 | 105.2° | 104.2° |
| CA2 | C2 | O2 | 127.3° | 136.6° |
| CA2 | N2 | C1 | 109.2° | 104.1° |
| N11 | C10 | N22 | 108.8° | 111.8° |
| N11 | C10 | H10 | 125.6° | 126.1° |
| C10 | N11 | C23 | 109.3° | 104.7° |
| N22 | C10 | H10 | 125.6° | 122.1° |
| C10 | N22 | C21 | 107.1° | 106.0° |
| C10 | N22 | H22 | 126.4° | 126.1° |
| N11 | C23 | C21 | 108.3° | 109.9° |
| N11 | C23 | H23 | 125.8° | 121.1° |
| N3 | C2 | O2 | 127.5° | 119.2° |
| C2 | N3 | C1 | 108.5° | 107.4° |
| C2 | N3 | CA3 | 126.3° | 128.0° |
| C1 | N3 | CA3 | 125.2° | 124.6° |
| N3 | C1 | N2 | 110.8° | 111.8° |
| N3 | C1 | CA1 | 124.5° | 122.3° |
| N3 | CA3 | C3 | 116.4° | 112.3° |
| N3 | CA3 | HA31 | 107.2° | 107.8° |
| N3 | CA3 | HA32 | 105.7° | 107.7° |
| N2 | C1 | CA1 | 124.7° | 125.8° |
| C1 | CA1 | C20 | 109.5° | 114.5° |
| C1 | CA1 | N1 | 109.2° | 112.3° |
| C1 | CA1 | HA1 | 109.8° | 110.3° |
| C21 | C20 | CA1 | 112.7° | 112.6° |
| C21 | C20 | H201 | 108.4° | 107.6° |
| C21 | C20 | H202 | 107.7° | 109.6° |
| C20 | C21 | N22 | 127.9° | 121.3° |
| C20 | C21 | C23 | 125.6° | 131.1° |
| CA1 | C20 | H201 | 108.4° | 111.2° |
| CA1 | C20 | H202 | 107.7° | 110.3° |
| C20 | CA1 | N1 | 110.0° | 108.2° |
| C20 | CA1 | HA1 | 109.0° | 106.5° |
| H201 | C20 | H202 | 112.0° | 105.3° |
| N22 | C21 | C23 | 106.5° | 107.7° |
| C21 | N22 | H22 | 126.5° | 127.9° |
| C21 | C23 | H23 | 125.9° | 129.0° |
| CA1 | N1 | H | 109.5° | 116.8° |
| CA1 | N1 | H2 | 109.5° | 116.8° |
| N1 | CA1 | HA1 | 109.3° | 104.3° |
| H | N1 | H2 | 109.5° | 124.8° |
| CA3 | C3 | O3 | 106.9° | 126.4° |
| CA3 | C3 | OXT | 120.7° | 109.9° |
| C3 | CA3 | HA31 | 107.2° | 109.8° |
| C3 | CA3 | HA32 | 105.6° | 109.8° |
| O3 | C3 | OXT | 122.2° | 123.7° |
| C3 | OXT | HXT | 91.0° | 111.9° |
| HA31 | CA3 | HA32 | 115.1° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C4 | O13 | 179.8° | 179.9° |
| C11 | C12 | C6 | H12 | 180.0° | 180.0° |
| C12 | C11 | C4 | C5 | 0.2° | 0.1° |
| C12 | C11 | C4 | H4 | 179.8° | 179.9° |
| C11 | C12 | C6 | C7 | 0.1° | 0.0° |
| C11 | C12 | C6 | H6 | 179.9° | 180.0° |
| C4 | C11 | C12 | C6 | 0.1° | 0.1° |
| C4 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C4 | C5 | H4 | 180.0° | 180.0° |
| C11 | C4 | C5 | C7 | 0.2° | 0.0° |
| C11 | C4 | C5 | H5 | 179.8° | 180.0° |
| O13 | C11 | C12 | C6 | 179.9° | 179.9° |
| O13 | C11 | C12 | H12 | 0.1° | 0.0° |
| O13 | C11 | C4 | C5 | 180.0° | 180.0° |
| O13 | C11 | C4 | H4 | 0.0° | 0.0° |
| C12 | C6 | C7 | C5 | 0.1° | 0.1° |
| C12 | C6 | C7 | H6 | 180.0° | 179.9° |
| C12 | C6 | C7 | C8 | 179.3° | 180.0° |
| H12 | C12 | C6 | C7 | 179.9° | 180.0° |
| H12 | C12 | C6 | H6 | 0.1° | 0.1° |
| C4 | C5 | C7 | H5 | 180.0° | 180.0° |
| C4 | C5 | C7 | C6 | 0.2° | 0.1° |
| C4 | C5 | C7 | C8 | 179.3° | 180.0° |
| H4 | C4 | C5 | C7 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C7 | C6 | C8 | 179.2° | 180.0° |
| C5 | C7 | C6 | H6 | 179.9° | 180.0° |
| C5 | C7 | C8 | CA2 | 7.7° | 180.0° |
| C5 | C7 | C8 | H8 | 172.3° | 1.7° |
| H5 | C5 | C7 | C6 | 179.9° | 180.0° |
| H5 | C5 | C7 | C8 | 0.7° | 0.0° |
| C6 | C7 | C8 | CA2 | 171.4° | 0.0° |
| C6 | C7 | C8 | H8 | 8.6° | 178.2° |
| H6 | C6 | C7 | C8 | 0.7° | 0.0° |
| C7 | C8 | CA2 | H8 | 180.0° | 178.2° |
| C7 | C8 | CA2 | C2 | 176.3° | 91.7° |
| C7 | C8 | CA2 | N2 | 0.6° | 88.3° |
| C8 | CA2 | C2 | N2 | 176.5° | 180.0° |
| C8 | CA2 | C2 | N3 | 172.5° | 180.0° |
| C8 | CA2 | C2 | O2 | 4.4° | 0.0° |
| C8 | CA2 | N2 | C1 | 173.2° | 180.0° |
| H8 | C8 | CA2 | C2 | 3.7° | 90.1° |
| H8 | C8 | CA2 | N2 | 179.4° | 89.9° |
| CA2 | C2 | N3 | O2 | 176.9° | 180.0° |
| CA2 | C2 | N3 | C1 | 3.4° | 0.0° |
| CA2 | C2 | N3 | CA3 | 176.0° | 180.0° |
| C2 | CA2 | N2 | C1 | 3.1° | 0.0° |
| N2 | CA2 | C2 | N3 | 4.0° | 0.0° |
| N2 | CA2 | C2 | O2 | 179.1° | 180.0° |
| CA2 | N2 | C1 | N3 | 1.0° | 0.0° |
| CA2 | N2 | C1 | CA1 | 179.9° | 180.0° |
| N11 | C10 | N22 | H10 | 180.0° | 180.0° |
| N11 | C10 | N22 | C21 | 0.1° | 0.0° |
| C10 | N11 | C23 | C21 | 0.1° | 0.0° |
| N11 | C10 | N22 | H22 | 179.9° | 180.0° |
| C10 | N11 | C23 | H23 | 179.9° | 180.0° |
| N22 | C10 | N11 | C23 | 0.0° | 0.0° |
| C10 | N22 | C21 | C20 | 180.0° | 180.0° |
| C10 | N22 | C21 | H22 | 180.0° | 180.0° |
| C10 | N22 | C21 | C23 | 0.2° | 0.0° |
| H10 | C10 | N11 | C23 | 180.0° | 180.0° |
| H10 | C10 | N22 | C21 | 179.9° | 180.0° |
| H10 | C10 | N22 | H22 | 0.1° | 0.0° |
| N11 | C23 | C21 | C20 | 180.0° | 179.9° |
| N11 | C23 | C21 | N22 | 0.1° | 0.0° |
| N11 | C23 | C21 | H23 | 180.0° | 180.0° |
| C2 | N3 | C1 | CA3 | 179.5° | 180.0° |
| C2 | N3 | C1 | N2 | 1.7° | 0.0° |
| C2 | N3 | C1 | CA1 | 177.1° | 180.0° |
| C2 | N3 | CA3 | C3 | 59.2° | 90.0° |
| C2 | N3 | CA3 | HA31 | 60.8° | 148.9° |
| C2 | N3 | CA3 | HA32 | 176.0° | 31.1° |
| O2 | C2 | N3 | C1 | 179.7° | 180.0° |
| O2 | C2 | N3 | CA3 | 0.8° | 0.0° |
| N3 | C1 | N2 | CA1 | 178.8° | 180.0° |
| N3 | C1 | CA1 | C20 | 168.3° | 150.2° |
| N3 | C1 | CA1 | N1 | 71.3° | 85.9° |
| N3 | C1 | CA1 | HA1 | 48.6° | 30.0° |
| C1 | N3 | CA3 | C3 | 121.4° | 90.0° |
| C1 | N3 | CA3 | HA31 | 118.6° | 31.2° |
| C1 | N3 | CA3 | HA32 | 4.6° | 149.0° |
| CA3 | N3 | C1 | N2 | 177.8° | 180.0° |
| CA3 | N3 | C1 | CA1 | 3.4° | 0.0° |
| N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA32 | 116.8° | 119.9° |
| N3 | CA3 | C3 | O3 | 70.1° | 0.0° |
| N3 | CA3 | C3 | OXT | 144.0° | 179.9° |
| N3 | CA3 | HA31 | HA32 | 117.2° | 116.8° |
| N2 | C1 | CA1 | C20 | 10.4° | 29.9° |
| N2 | C1 | CA1 | N1 | 110.0° | 94.1° |
| N2 | C1 | CA1 | HA1 | 130.1° | 150.0° |
| C1 | CA1 | C20 | C21 | 167.2° | 62.3° |
| C1 | CA1 | C20 | N1 | 120.0° | 126.1° |
| C1 | CA1 | C20 | HA1 | 120.2° | 122.2° |
| C1 | CA1 | C20 | H201 | 47.2° | 177.0° |
| C1 | CA1 | C20 | H202 | 74.2° | 60.5° |
| C1 | CA1 | N1 | HA1 | 120.2° | 119.5° |
| C1 | CA1 | N1 | H | 118.4° | 42.4° |
| C1 | CA1 | N1 | H2 | 1.6° | 124.2° |
| C21 | C20 | CA1 | H201 | 120.0° | 120.8° |
| C21 | C20 | CA1 | H202 | 118.6° | 122.8° |
| C21 | C20 | H201 | H202 | 118.7° | 116.8° |
| C20 | C21 | N22 | C23 | 179.9° | 179.9° |
| C20 | C21 | N22 | H22 | 0.0° | 0.1° |
| C20 | C21 | C23 | H23 | 0.0° | 0.0° |
| C21 | C20 | CA1 | N1 | 72.9° | 171.6° |
| C21 | C20 | CA1 | HA1 | 47.0° | 60.0° |
| CA1 | C20 | H201 | H202 | 118.7° | 119.5° |
| CA1 | C20 | C21 | N22 | 9.9° | 147.2° |
| CA1 | C20 | C21 | C23 | 170.3° | 32.7° |
| C20 | CA1 | N1 | HA1 | 119.6° | 113.1° |
| C20 | CA1 | N1 | H | 121.4° | 85.0° |
| C20 | CA1 | N1 | H2 | 118.6° | 108.4° |
| H201 | C20 | C21 | N22 | 110.1° | 90.0° |
| H201 | C20 | C21 | C23 | 69.7° | 90.1° |
| H201 | C20 | CA1 | N1 | 167.1° | 50.9° |
| H201 | C20 | CA1 | HA1 | 73.0° | 60.8° |
| H202 | C20 | C21 | N22 | 128.5° | 24.0° |
| H202 | C20 | C21 | C23 | 51.6° | 155.9° |
| H202 | C20 | CA1 | N1 | 45.7° | 65.6° |
| H202 | C20 | CA1 | HA1 | 165.6° | 177.2° |
| N22 | C21 | C23 | H23 | 179.9° | 180.0° |
| C23 | C21 | N22 | H22 | 179.8° | 180.0° |
| CA1 | N1 | H | H2 | 120.0° | 165.4° |
| H | N1 | CA1 | HA1 | 1.8° | 161.8° |
| H2 | N1 | CA1 | HA1 | 121.8° | 4.7° |
| CA3 | C3 | O3 | OXT | 145.3° | 179.8° |
| C3 | CA3 | HA31 | HA32 | 117.2° | 120.5° |
| CA3 | C3 | OXT | HXT | 19.1° | 179.8° |
| O3 | C3 | CA3 | HA31 | 170.0° | 120.0° |
| O3 | C3 | CA3 | HA32 | 46.8° | 119.9° |
| O3 | C3 | OXT | HXT | 159.7° | 0.0° |
| OXT | C3 | CA3 | HA31 | 24.1° | 59.9° |
| OXT | C3 | CA3 | HA32 | 99.2° | 60.3° |
