SHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | sing | 1.47Å | 1.48Å | |
| N1 | H12 | sing | 1.01Å | 1.02Å | |
| N1 | H11 | sing | 1.01Å | 1.02Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C6 | N | sing | 1.47Å | 1.48Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| N | C4 | sing | 1.47Å | 1.49Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| C11 | O5 | sing | 1.34Å | 1.27Å | |
| C11 | O6 | doub | 1.21Å | 1.26Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C1 | O2 | doub | 1.21Å | 1.25Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5 | O3 | sing | 1.34Å | 1.27Å | |
| C5 | O4 | doub | 1.21Å | 1.26Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N1 | H12 | 110.8° | 106.7° |
| C10 | N1 | H11 | 111.7° | 106.7° |
| N1 | C10 | C9 | 110.8° | 109.5° |
| N1 | C10 | C11 | 111.2° | 109.5° |
| N1 | C10 | H10 | 108.3° | 109.5° |
| H12 | N1 | H11 | 111.6° | 106.7° |
| C9 | C10 | C11 | 112.2° | 109.5° |
| C9 | C10 | H10 | 107.2° | 109.4° |
| C10 | C9 | C8 | 112.6° | 109.6° |
| C10 | C9 | H92 | 111.0° | 109.4° |
| C10 | C9 | H91 | 111.0° | 109.5° |
| C11 | C10 | H10 | 106.8° | 109.5° |
| C10 | C11 | O5 | 120.2° | 120.0° |
| C10 | C11 | O6 | 119.3° | 120.0° |
| C8 | C9 | H92 | 111.1° | 109.4° |
| C8 | C9 | H91 | 111.1° | 109.5° |
| C9 | C8 | C7 | 111.0° | 109.5° |
| C9 | C8 | H82 | 111.6° | 109.4° |
| C9 | C8 | H81 | 111.6° | 109.5° |
| H92 | C9 | H91 | 99.2° | 109.4° |
| C7 | C8 | H82 | 111.7° | 109.5° |
| C7 | C8 | H81 | 111.7° | 109.4° |
| C8 | C7 | C6 | 108.5° | 109.5° |
| C8 | C7 | H72 | 112.6° | 109.5° |
| C8 | C7 | H71 | 112.6° | 109.4° |
| H82 | C8 | H81 | 98.8° | 109.5° |
| C6 | C7 | H72 | 112.6° | 109.5° |
| C6 | C7 | H71 | 112.6° | 109.5° |
| C7 | C6 | N | 108.8° | 109.5° |
| C7 | C6 | H62 | 112.4° | 109.5° |
| C7 | C6 | H61 | 112.5° | 109.4° |
| H72 | C7 | H71 | 97.8° | 109.4° |
| N | C6 | H62 | 112.5° | 109.5° |
| N | C6 | H61 | 112.5° | 109.5° |
| C6 | N | C4 | 112.9° | 106.8° |
| C6 | N | H | 110.9° | 106.7° |
| H62 | C6 | H61 | 98.0° | 109.5° |
| C4 | N | H | 111.0° | 106.7° |
| N | C4 | C3 | 107.3° | 109.6° |
| N | C4 | C5 | 110.3° | 109.5° |
| N | C4 | H4 | 110.4° | 109.4° |
| O5 | C11 | O6 | 120.4° | 119.9° |
| C11 | O5 | HO5 | 120.2° | 120.0° |
| C3 | C4 | C5 | 109.7° | 109.5° |
| C3 | C4 | H4 | 111.1° | 109.4° |
| C4 | C3 | C2 | 112.2° | 109.5° |
| C4 | C3 | H32 | 111.2° | 109.4° |
| C4 | C3 | H31 | 111.2° | 109.5° |
| C5 | C4 | H4 | 108.0° | 109.4° |
| C4 | C5 | O3 | 119.6° | 120.0° |
| C4 | C5 | O4 | 119.9° | 120.0° |
| C2 | C3 | H32 | 111.2° | 109.5° |
| C2 | C3 | H31 | 111.2° | 109.6° |
| C3 | C2 | C1 | 108.8° | 109.5° |
| C3 | C2 | H22 | 112.4° | 109.4° |
| C3 | C2 | H21 | 112.4° | 109.5° |
| H32 | C3 | H31 | 99.1° | 109.4° |
| C1 | C2 | H22 | 112.5° | 109.4° |
| C1 | C2 | H21 | 112.5° | 109.5° |
| C2 | C1 | O1 | 119.9° | 120.0° |
| C2 | C1 | O2 | 120.3° | 119.9° |
| H22 | C2 | H21 | 98.0° | 109.4° |
| O1 | C1 | O2 | 119.8° | 120.0° |
| C1 | O1 | HO1 | 119.9° | 120.0° |
| O3 | C5 | O4 | 120.5° | 120.0° |
| C5 | O3 | HO3 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N1 | H12 | H11 | 125.2° | 113.8° |
| N1 | C10 | C9 | C11 | 125.0° | 120.0° |
| N1 | C10 | C9 | H10 | 118.0° | 120.0° |
| N1 | C10 | C11 | H10 | 118.0° | 120.0° |
| N1 | C10 | C9 | C8 | 85.2° | 60.0° |
| N1 | C10 | C9 | H92 | 149.5° | 60.0° |
| N1 | C10 | C9 | H91 | 40.2° | 179.9° |
| N1 | C10 | C11 | O5 | 19.2° | 150.0° |
| N1 | C10 | C11 | O6 | 161.3° | 30.0° |
| H12 | N1 | C10 | C9 | 179.9° | 60.0° |
| H12 | N1 | C10 | C11 | 54.5° | 60.1° |
| H12 | N1 | C10 | H10 | 62.6° | 180.0° |
| H11 | N1 | C10 | C9 | 54.8° | 53.7° |
| H11 | N1 | C10 | C11 | 179.7° | 173.8° |
| H11 | N1 | C10 | H10 | 62.6° | 66.2° |
| C9 | C10 | C11 | H10 | 117.2° | 120.0° |
| C10 | C9 | C8 | H92 | 125.3° | 120.0° |
| C10 | C9 | C8 | H91 | 125.3° | 120.1° |
| C10 | C9 | H92 | H91 | 116.9° | 119.9° |
| C10 | C9 | C8 | C7 | 119.0° | 180.0° |
| C10 | C9 | C8 | H82 | 6.3° | 60.0° |
| C10 | C9 | C8 | H81 | 115.8° | 60.0° |
| C9 | C10 | C11 | O5 | 105.5° | 90.0° |
| C9 | C10 | C11 | O6 | 73.9° | 90.0° |
| C11 | C10 | C9 | C8 | 39.8° | 180.0° |
| C11 | C10 | C9 | H92 | 85.5° | 60.0° |
| C11 | C10 | C9 | H91 | 165.1° | 59.9° |
| C10 | C11 | O5 | O6 | 179.5° | 180.0° |
| C10 | C11 | O5 | HO5 | 180.0° | 180.0° |
| H10 | C10 | C9 | C8 | 156.8° | 60.0° |
| H10 | C10 | C9 | H92 | 31.5° | 180.0° |
| H10 | C10 | C9 | H91 | 77.9° | 60.1° |
| H10 | C10 | C11 | O5 | 137.2° | 30.0° |
| H10 | C10 | C11 | O6 | 43.3° | 150.0° |
| C8 | C9 | H92 | H91 | 117.0° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.0° |
| C9 | C8 | C7 | H81 | 125.2° | 120.0° |
| C9 | C8 | H82 | H81 | 117.5° | 120.0° |
| C9 | C8 | C7 | C6 | 164.1° | 180.0° |
| C9 | C8 | C7 | H72 | 70.6° | 60.0° |
| C9 | C8 | C7 | H71 | 38.8° | 60.0° |
| H92 | C9 | C8 | C7 | 115.8° | 60.0° |
| H92 | C9 | C8 | H82 | 119.0° | 180.0° |
| H92 | C9 | C8 | H81 | 9.5° | 60.0° |
| H91 | C9 | C8 | C7 | 6.3° | 59.9° |
| H91 | C9 | C8 | H82 | 131.6° | 60.1° |
| H91 | C9 | C8 | H81 | 118.9° | 179.9° |
| C7 | C8 | H82 | H81 | 117.6° | 119.9° |
| C8 | C7 | C6 | H72 | 125.3° | 120.0° |
| C8 | C7 | C6 | H71 | 125.3° | 120.0° |
| C8 | C7 | H72 | H71 | 118.5° | 119.9° |
| C8 | C7 | C6 | N | 165.4° | 180.0° |
| C8 | C7 | C6 | H62 | 40.1° | 60.0° |
| C8 | C7 | C6 | H61 | 69.4° | 60.0° |
| H82 | C8 | C7 | C6 | 38.8° | 60.0° |
| H82 | C8 | C7 | H72 | 164.1° | 180.0° |
| H82 | C8 | C7 | H71 | 86.5° | 60.1° |
| H81 | C8 | C7 | C6 | 70.7° | 60.0° |
| H81 | C8 | C7 | H72 | 54.6° | 60.1° |
| H81 | C8 | C7 | H71 | 164.0° | 180.0° |
| C6 | C7 | H72 | H71 | 118.5° | 120.0° |
| C7 | C6 | N | H62 | 125.3° | 120.0° |
| C7 | C6 | N | H61 | 125.2° | 119.9° |
| C7 | C6 | H62 | H61 | 118.4° | 120.0° |
| C7 | C6 | N | C4 | 144.8° | 180.0° |
| C7 | C6 | N | H | 19.5° | 66.2° |
| H72 | C7 | C6 | N | 69.3° | 60.0° |
| H72 | C7 | C6 | H62 | 165.4° | 180.0° |
| H72 | C7 | C6 | H61 | 55.9° | 60.0° |
| H71 | C7 | C6 | N | 40.1° | 60.0° |
| H71 | C7 | C6 | H62 | 85.2° | 60.0° |
| H71 | C7 | C6 | H61 | 165.4° | 180.0° |
| N | C6 | H62 | H61 | 118.4° | 120.0° |
| C6 | N | C4 | H | 125.2° | 113.8° |
| C6 | N | C4 | C3 | 171.5° | 150.0° |
| C6 | N | C4 | C5 | 69.0° | 89.9° |
| C6 | N | C4 | H4 | 50.3° | 30.0° |
| H62 | C6 | N | C4 | 19.6° | 60.0° |
| H62 | C6 | N | H | 105.7° | 173.8° |
| H61 | C6 | N | C4 | 89.9° | 60.0° |
| H61 | C6 | N | H | 144.8° | 53.8° |
| N | C4 | C3 | C5 | 119.9° | 120.1° |
| N | C4 | C3 | H4 | 120.8° | 120.0° |
| N | C4 | C5 | H4 | 120.8° | 119.9° |
| N | C4 | C3 | C2 | 172.3° | 59.9° |
| N | C4 | C3 | H32 | 47.0° | 60.1° |
| N | C4 | C3 | H31 | 62.4° | 180.0° |
| N | C4 | C5 | O3 | 151.4° | 30.1° |
| N | C4 | C5 | O4 | 28.4° | 149.9° |
| H | N | C4 | C3 | 63.3° | 36.1° |
| H | N | C4 | C5 | 56.2° | 156.2° |
| H | N | C4 | H4 | 175.5° | 83.8° |
| O6 | C11 | O5 | HO5 | 0.6° | 0.0° |
| C3 | C4 | C5 | H4 | 121.2° | 119.9° |
| C4 | C3 | C2 | H32 | 125.3° | 119.9° |
| C4 | C3 | C2 | H31 | 125.3° | 120.1° |
| C4 | C3 | H32 | H31 | 117.1° | 119.9° |
| C4 | C3 | C2 | C1 | 163.7° | 180.0° |
| C4 | C3 | C2 | H22 | 71.1° | 60.1° |
| C4 | C3 | C2 | H21 | 38.4° | 59.9° |
| C3 | C4 | C5 | O3 | 90.6° | 90.0° |
| C3 | C4 | C5 | O4 | 89.6° | 89.9° |
| C5 | C4 | C3 | C2 | 67.8° | 180.0° |
| C5 | C4 | C3 | H32 | 166.9° | 60.0° |
| C5 | C4 | C3 | H31 | 57.5° | 59.9° |
| C4 | C5 | O3 | O4 | 179.8° | 180.0° |
| C4 | C5 | O3 | HO3 | 180.0° | 180.0° |
| H4 | C4 | C3 | C2 | 51.5° | 60.1° |
| H4 | C4 | C3 | H32 | 73.8° | 179.9° |
| H4 | C4 | C3 | H31 | 176.8° | 60.0° |
| H4 | C4 | C5 | O3 | 30.6° | 150.0° |
| H4 | C4 | C5 | O4 | 149.2° | 30.0° |
| C2 | C3 | H32 | H31 | 117.1° | 120.1° |
| C3 | C2 | C1 | H22 | 125.2° | 119.9° |
| C3 | C2 | C1 | H21 | 125.2° | 120.1° |
| C3 | C2 | H22 | H21 | 118.4° | 120.0° |
| C3 | C2 | C1 | O1 | 84.6° | 180.0° |
| C3 | C2 | C1 | O2 | 94.6° | 0.1° |
| H32 | C3 | C2 | C1 | 38.4° | 60.1° |
| H32 | C3 | C2 | H22 | 163.7° | 180.0° |
| H32 | C3 | C2 | H21 | 86.8° | 60.0° |
| H31 | C3 | C2 | C1 | 71.0° | 59.9° |
| H31 | C3 | C2 | H22 | 54.2° | 60.0° |
| H31 | C3 | C2 | H21 | 163.7° | 180.0° |
| C1 | C2 | H22 | H21 | 118.4° | 120.0° |
| C2 | C1 | O1 | O2 | 179.2° | 179.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| H22 | C2 | C1 | O1 | 150.2° | 60.1° |
| H22 | C2 | C1 | O2 | 30.6° | 120.0° |
| H21 | C2 | C1 | O1 | 40.7° | 59.9° |
| H21 | C2 | C1 | O2 | 140.2° | 120.0° |
| O2 | C1 | O1 | HO1 | 0.8° | 0.1° |
| O4 | C5 | O3 | HO3 | 0.2° | 0.0° |
