DVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.77Å | 1.82Å | |
| S1 | O1A | doub | 1.45Å | 1.47Å | |
| S1 | O1B | doub | 1.45Å | 1.48Å | |
| S1 | HS1 | sing | 1.35Å | 1.30Å | |
| C2 | C3 | sing | 1.52Å | 1.53Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | doub | 1.36Å | 1.49Å | |
| C3 | C10 | sing | 1.48Å | 1.49Å | |
| C4 | N5 | sing | 1.37Å | 1.50Å | |
| C4 | C4A | sing | 1.49Å | 1.55Å | |
| N5 | C6 | sing | 1.40Å | 1.46Å | |
| N5 | HN5 | sing | 1.01Å | 1.02Å | |
| C6 | C7 | doub | 1.35Å | 1.32Å | Aromatic |
| C6 | ND2 | sing | 1.36Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.44Å | 1.50Å | |
| C7 | C9 | sing | 1.42Å | 1.48Å | Aromatic |
| C8 | O8 | doub | 1.24Å | 1.23Å | |
| C8 | HC8 | sing | 1.12Å | 1.10Å | |
| C9 | CG | doub | 1.38Å | 1.35Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.34Å | 1.31Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.49Å | 1.46Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | N12 | sing | 1.38Å | 1.30Å | |
| C12 | O12 | doub | 1.23Å | 1.25Å | |
| N12 | H121 | sing | 1.02Å | 1.02Å | |
| N12 | H122 | sing | 1.02Å | 1.02Å | |
| C4A | O4A | sing | 1.35Å | 1.26Å | |
| C4A | O4B | doub | 1.22Å | 1.26Å | |
| O4A | HXT | sing | 0.98Å | 0.95Å | |
| CG | CD1 | sing | 1.42Å | 1.48Å | Aromatic |
| CG | ND2 | sing | 1.39Å | 1.44Å | Aromatic |
| CD1 | CE1 | doub | 1.35Å | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| ND2 | CE2 | sing | 1.40Å | 1.48Å | Aromatic |
| CE1 | CZ | sing | 1.45Å | 1.53Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | doub | 1.34Å | 1.37Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | HCZ | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | O1A | 110.2° | 108.4° |
| C2 | S1 | O1B | 110.3° | 108.4° |
| C2 | S1 | HS1 | 107.8° | 106.4° |
| S1 | C2 | C3 | 109.5° | 108.6° |
| S1 | C2 | HC21 | 112.2° | 108.5° |
| S1 | C2 | HC22 | 112.2° | 106.9° |
| O1A | S1 | O1B | 107.5° | 121.3° |
| O1A | S1 | HS1 | 110.6° | 105.7° |
| O1B | S1 | HS1 | 110.5° | 105.7° |
| C3 | C2 | HC21 | 112.2° | 113.2° |
| C3 | C2 | HC22 | 112.2° | 113.7° |
| C2 | C3 | C4 | 122.2° | 122.8° |
| C2 | C3 | C10 | 118.7° | 117.0° |
| HC21 | C2 | HC22 | 98.2° | 105.7° |
| C4 | C3 | C10 | 119.0° | 120.2° |
| C3 | C4 | N5 | 126.5° | 128.0° |
| C3 | C4 | C4A | 121.2° | 118.8° |
| C3 | C10 | C11 | 123.6° | 127.3° |
| C3 | C10 | H10 | 124.7° | 115.8° |
| N5 | C4 | C4A | 112.3° | 113.2° |
| C4 | N5 | C6 | 117.6° | 128.2° |
| C4 | N5 | HN5 | 109.3° | 114.5° |
| C4 | C4A | O4A | 121.4° | 109.6° |
| C4 | C4A | O4B | 119.6° | 125.7° |
| C6 | N5 | HN5 | 109.2° | 117.2° |
| N5 | C6 | C7 | 122.4° | 129.0° |
| N5 | C6 | ND2 | 129.0° | 119.6° |
| C7 | C6 | ND2 | 108.3° | 111.3° |
| C6 | C7 | C8 | 123.6° | 126.5° |
| C6 | C7 | C9 | 109.6° | 106.3° |
| C6 | ND2 | CG | 104.3° | 106.9° |
| C6 | ND2 | CE2 | 116.1° | 130.0° |
| C8 | C7 | C9 | 126.8° | 127.3° |
| C7 | C8 | O8 | 119.9° | 123.8° |
| C7 | C8 | HC8 | 129.4° | 118.2° |
| C7 | C9 | CG | 104.0° | 107.4° |
| C7 | C9 | HC9 | 131.4° | 126.9° |
| O8 | C8 | HC8 | 110.7° | 118.0° |
| CG | C9 | HC9 | 124.6° | 125.6° |
| C9 | CG | CD1 | 127.8° | 134.4° |
| C9 | CG | ND2 | 111.1° | 108.1° |
| C11 | C10 | H10 | 111.6° | 116.9° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | H11 | 114.7° | 122.8° |
| C12 | C11 | H11 | 125.4° | 117.1° |
| C11 | C12 | N12 | 119.1° | 112.4° |
| C11 | C12 | O12 | 121.5° | 123.5° |
| N12 | C12 | O12 | 119.4° | 124.1° |
| C12 | N12 | H121 | 119.3° | 119.6° |
| C12 | N12 | H122 | 119.2° | 120.7° |
| H121 | N12 | H122 | 121.5° | 119.7° |
| O4A | C4A | O4B | 119.0° | 124.7° |
| C4A | O4A | HXT | 121.4° | 112.0° |
| CD1 | CG | ND2 | 121.1° | 117.5° |
| CG | CD1 | CE1 | 116.0° | 119.6° |
| CG | CD1 | HD1 | 125.1° | 119.7° |
| CG | ND2 | CE2 | 110.1° | 123.1° |
| CE1 | CD1 | HD1 | 118.9° | 120.7° |
| CD1 | CE1 | CZ | 120.4° | 121.5° |
| CD1 | CE1 | HE1 | 114.7° | 120.8° |
| ND2 | CE2 | CZ | 118.1° | 119.2° |
| ND2 | CE2 | HE2 | 124.6° | 118.6° |
| CZ | CE1 | HE1 | 124.9° | 117.7° |
| CE1 | CZ | CE2 | 118.2° | 119.2° |
| CE1 | CZ | HCZ | 126.0° | 119.0° |
| CZ | CE2 | HE2 | 117.2° | 122.1° |
| CE2 | CZ | HCZ | 115.8° | 121.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S1 | O1A | O1B | 120.2° | 126.3° |
| C2 | S1 | O1A | HS1 | 119.1° | 113.7° |
| C2 | S1 | O1B | HS1 | 119.1° | 113.7° |
| S1 | C2 | C3 | HC21 | 125.3° | 120.6° |
| S1 | C2 | C3 | HC22 | 125.3° | 118.9° |
| S1 | C2 | HC21 | HC22 | 118.1° | 114.4° |
| S1 | C2 | C3 | C4 | 63.1° | 92.4° |
| S1 | C2 | C3 | C10 | 115.1° | 90.6° |
| O1A | S1 | O1B | HS1 | 120.8° | 120.0° |
| O1A | S1 | C2 | C3 | 69.1° | 66.8° |
| O1A | S1 | C2 | HC21 | 56.2° | 56.6° |
| O1A | S1 | C2 | HC22 | 165.6° | 170.2° |
| O1B | S1 | C2 | C3 | 172.4° | 66.7° |
| O1B | S1 | C2 | HC21 | 62.3° | 169.9° |
| O1B | S1 | C2 | HC22 | 47.1° | 56.3° |
| HS1 | S1 | C2 | C3 | 51.6° | 180.0° |
| HS1 | S1 | C2 | HC21 | 177.0° | 56.6° |
| HS1 | S1 | C2 | HC22 | 73.6° | 57.0° |
| C3 | C2 | HC21 | HC22 | 118.1° | 125.0° |
| C2 | C3 | C4 | C10 | 178.2° | 176.9° |
| C2 | C3 | C4 | N5 | 4.5° | 3.0° |
| C2 | C3 | C4 | C4A | 175.1° | 176.9° |
| C2 | C3 | C10 | C11 | 1.1° | 3.0° |
| C2 | C3 | C10 | H10 | 178.9° | 177.3° |
| HC21 | C2 | C3 | C4 | 171.6° | 147.0° |
| HC21 | C2 | C3 | C10 | 10.2° | 30.0° |
| HC22 | C2 | C3 | C4 | 62.1° | 26.4° |
| HC22 | C2 | C3 | C10 | 119.7° | 150.5° |
| C3 | C4 | N5 | C4A | 179.6° | 179.9° |
| C3 | C4 | N5 | C6 | 49.4° | 180.0° |
| C3 | C4 | N5 | HN5 | 174.7° | 0.0° |
| C4 | C3 | C10 | C11 | 179.4° | 180.0° |
| C4 | C3 | C10 | H10 | 0.6° | 0.3° |
| C3 | C4 | C4A | O4A | 46.9° | 90.7° |
| C3 | C4 | C4A | O4B | 134.2° | 89.9° |
| C10 | C3 | C4 | N5 | 177.3° | 179.9° |
| C10 | C3 | C4 | C4A | 3.1° | 0.0° |
| C3 | C10 | C11 | H10 | 180.0° | 179.7° |
| C3 | C10 | C11 | C12 | 122.3° | 179.8° |
| C3 | C10 | C11 | H11 | 57.7° | 0.0° |
| C4 | N5 | C6 | HN5 | 125.3° | 180.0° |
| C4 | N5 | C6 | C7 | 136.8° | 90.0° |
| C4 | N5 | C6 | ND2 | 36.8° | 89.9° |
| N5 | C4 | C4A | O4A | 132.7° | 89.3° |
| N5 | C4 | C4A | O4B | 46.2° | 90.0° |
| C4A | C4 | N5 | C6 | 130.9° | 0.1° |
| C4A | C4 | N5 | HN5 | 5.7° | 179.9° |
| C4 | C4A | O4A | O4B | 178.9° | 179.3° |
| C4 | C4A | O4A | HXT | 180.0° | 179.2° |
| N5 | C6 | C7 | ND2 | 174.7° | 179.9° |
| N5 | C6 | C7 | C8 | 14.3° | 0.0° |
| N5 | C6 | C7 | C9 | 169.1° | 180.0° |
| N5 | C6 | ND2 | CG | 169.3° | 180.0° |
| N5 | C6 | ND2 | CE2 | 48.0° | 0.0° |
| HN5 | N5 | C6 | C7 | 97.9° | 90.0° |
| HN5 | N5 | C6 | ND2 | 88.5° | 90.0° |
| C6 | C7 | C8 | C9 | 176.0° | 180.0° |
| C6 | C7 | C8 | O8 | 32.7° | 180.0° |
| C6 | C7 | C8 | HC8 | 147.3° | 0.0° |
| C6 | C7 | C9 | CG | 9.1° | 0.0° |
| C6 | C7 | C9 | HC9 | 170.9° | 180.0° |
| C7 | C6 | ND2 | CG | 16.5° | 0.0° |
| C7 | C6 | ND2 | CE2 | 137.8° | 180.0° |
| ND2 | C6 | C7 | C8 | 160.4° | 180.0° |
| ND2 | C6 | C7 | C9 | 16.2° | 0.0° |
| C6 | ND2 | CG | C9 | 10.8° | 0.0° |
| C6 | ND2 | CG | CD1 | 167.8° | 180.0° |
| C6 | ND2 | CG | CE2 | 125.2° | 180.0° |
| C6 | ND2 | CE2 | CZ | 162.9° | 180.0° |
| C6 | ND2 | CE2 | HE2 | 17.0° | 0.0° |
| C7 | C8 | O8 | HC8 | 180.0° | 180.0° |
| C8 | C7 | C9 | CG | 167.4° | 180.0° |
| C8 | C7 | C9 | HC9 | 12.7° | 0.0° |
| C9 | C7 | C8 | O8 | 151.3° | 0.0° |
| C9 | C7 | C8 | HC8 | 28.7° | 180.0° |
| C7 | C9 | CG | HC9 | 180.0° | 180.0° |
| C7 | C9 | CG | CD1 | 176.8° | 180.0° |
| C7 | C9 | CG | ND2 | 1.6° | 0.0° |
| C9 | CG | CD1 | ND2 | 178.3° | 180.0° |
| C9 | CG | CD1 | CE1 | 155.0° | 180.0° |
| C9 | CG | CD1 | HD1 | 24.9° | 0.1° |
| C9 | CG | ND2 | CE2 | 136.1° | 180.0° |
| HC9 | C9 | CG | CD1 | 3.1° | 0.0° |
| HC9 | C9 | CG | ND2 | 178.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N12 | 121.5° | 179.8° |
| C10 | C11 | C12 | O12 | 58.8° | 0.1° |
| H10 | C10 | C11 | C12 | 57.7° | 0.1° |
| H10 | C10 | C11 | H11 | 122.3° | 179.8° |
| C11 | C12 | N12 | O12 | 179.7° | 180.0° |
| C11 | C12 | N12 | H121 | 0.3° | 0.0° |
| C11 | C12 | N12 | H122 | 180.0° | 180.0° |
| H11 | C11 | C12 | N12 | 58.5° | 0.0° |
| H11 | C11 | C12 | O12 | 121.2° | 180.0° |
| C12 | N12 | H121 | H122 | 179.7° | 179.9° |
| O12 | C12 | N12 | H121 | 180.0° | 180.0° |
| O12 | C12 | N12 | H122 | 0.3° | 0.1° |
| O4B | C4A | O4A | HXT | 1.1° | 0.1° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | ND2 | CE2 | 42.5° | 0.0° |
| CG | CD1 | CE1 | CZ | 3.3° | 0.1° |
| CG | CD1 | CE1 | HE1 | 176.7° | 180.0° |
| ND2 | CG | CD1 | CE1 | 23.3° | 0.0° |
| ND2 | CG | CD1 | HD1 | 156.7° | 179.9° |
| CG | ND2 | CE2 | CZ | 44.8° | 0.0° |
| CG | ND2 | CE2 | HE2 | 135.2° | 179.9° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 6.7° | 0.1° |
| CD1 | CE1 | CZ | HCZ | 173.3° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 176.7° | 179.9° |
| HD1 | CD1 | CE1 | HE1 | 3.3° | 0.1° |
| ND2 | CE2 | CZ | CE1 | 28.3° | 0.1° |
| ND2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| ND2 | CE2 | CZ | HCZ | 151.7° | 180.0° |
| CE1 | CZ | CE2 | HCZ | 180.0° | 179.9° |
| CE1 | CZ | CE2 | HE2 | 151.7° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 173.3° | 179.9° |
| HE1 | CE1 | CZ | HCZ | 6.7° | 0.1° |
| HE2 | CE2 | CZ | HCZ | 28.3° | 0.1° |
