PRD_000325
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C6 | sing | 1.47Å | 1.52Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | CM | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| CA | C1 | sing | 1.51Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CE1 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C21 | sing | 1.53Å | 1.54Å | |
| C11 | S1 | sing | 1.81Å | 1.84Å | |
| C21 | C31 | sing | 1.53Å | 1.57Å | |
| C31 | N2 | sing | 1.46Å | 1.46Å | |
| C31 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C51 | sing | 1.53Å | 1.54Å | |
| C51 | C1' | sing | 1.51Å | 1.52Å | |
| C1' | C2' | doub | 1.38Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C3' | C4' | doub | 1.38Å | 1.40Å | Aromatic |
| C4' | C5' | sing | 1.38Å | 1.39Å | Aromatic |
| C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C41 | doub | 1.38Å | 1.42Å | Aromatic |
| C41 | S1 | sing | 1.76Å | 1.77Å | |
| C41 | C52 | sing | 1.38Å | 1.41Å | Aromatic |
| S1 | O11 | doub | 1.42Å | 1.60Å | |
| S1 | O2 | doub | 1.42Å | 1.58Å | |
| C52 | C61 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| CM | HM1 | sing | 1.09Å | 1.10Å | |
| CM | HM2 | sing | 1.09Å | 1.10Å | |
| CM | HM3 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H221 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H521 | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C4' | H4' | sing | 1.08Å | 1.08Å | |
| C5' | H5' | sing | 1.08Å | 1.08Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| C52 | H5 | sing | 1.08Å | 1.08Å | |
| C61 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N1 | C2 | 123.1° | 120.9° |
| C | N1 | C6 | 123.2° | 120.8° |
| N1 | C | O | 119.6° | 120.0° |
| N1 | C | N | 120.0° | 120.0° |
| C2 | N1 | C6 | 113.7° | 118.3° |
| N1 | C2 | C3 | 113.8° | 108.5° |
| N1 | C2 | H21 | 108.0° | 109.7° |
| N1 | C2 | H22 | 108.0° | 109.6° |
| N1 | C6 | C5 | 114.3° | 108.3° |
| N1 | C6 | H61 | 107.9° | 109.6° |
| N1 | C6 | H62 | 107.9° | 109.7° |
| O | C | N | 119.8° | 120.0° |
| C | N | CA | 120.1° | 120.0° |
| C | N | H | 119.9° | 120.0° |
| C2 | C3 | N4 | 111.6° | 109.4° |
| C3 | C2 | H21 | 108.1° | 109.6° |
| C3 | C2 | H22 | 108.1° | 109.6° |
| C2 | C3 | H31 | 108.8° | 109.5° |
| C2 | C3 | H32 | 108.8° | 109.5° |
| C3 | N4 | CM | 107.1° | 111.0° |
| C3 | N4 | C5 | 112.2° | 111.3° |
| N4 | C3 | H31 | 108.8° | 109.5° |
| N4 | C3 | H32 | 108.8° | 109.5° |
| CM | N4 | C5 | 107.6° | 111.0° |
| N4 | CM | HM1 | 109.5° | 109.5° |
| N4 | CM | HM2 | 109.5° | 109.5° |
| N4 | CM | HM3 | 109.5° | 109.5° |
| N4 | C5 | C6 | 112.7° | 109.3° |
| N4 | C5 | H51 | 108.4° | 109.5° |
| N4 | C5 | H52 | 108.4° | 109.5° |
| C6 | C5 | H51 | 108.4° | 109.6° |
| C6 | C5 | H52 | 108.4° | 109.4° |
| C5 | C6 | H61 | 107.9° | 109.8° |
| C5 | C6 | H62 | 107.9° | 109.7° |
| N | CA | C1 | 106.7° | 109.5° |
| N | CA | CB | 112.8° | 109.5° |
| CA | N | H | 119.9° | 120.0° |
| N | CA | HA | 108.8° | 109.5° |
| C1 | CA | CB | 108.6° | 109.4° |
| CA | C1 | O1 | 120.1° | 120.0° |
| CA | C1 | N2 | 116.2° | 120.0° |
| C1 | CA | HA | 113.1° | 109.4° |
| CA | CB | CG | 114.6° | 109.5° |
| CB | CA | HA | 107.0° | 109.5° |
| CA | CB | HB2 | 107.8° | 109.5° |
| CA | CB | HB3 | 107.8° | 109.5° |
| O1 | C1 | N2 | 122.8° | 120.0° |
| C1 | N2 | C31 | 121.3° | 120.0° |
| C1 | N2 | HN2 | 119.4° | 120.0° |
| CB | CG | CD1 | 121.1° | 120.0° |
| CB | CG | CD2 | 120.2° | 120.0° |
| CG | CB | HB2 | 107.8° | 109.5° |
| CG | CB | HB3 | 107.8° | 109.5° |
| CD1 | CG | CD2 | 118.6° | 120.0° |
| CG | CD1 | CE1 | 120.6° | 120.0° |
| CG | CD1 | HD1 | 119.7° | 120.0° |
| CG | CD2 | CE2 | 121.2° | 120.0° |
| CG | CD2 | HD2 | 119.4° | 120.0° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CE1 | CD1 | HD1 | 119.7° | 120.0° |
| CD1 | CE1 | HE1 | 120.0° | 120.0° |
| CD2 | CE2 | CZ | 119.8° | 120.0° |
| CE2 | CD2 | HD2 | 119.4° | 120.0° |
| CD2 | CE2 | HE2 | 120.1° | 120.0° |
| CE1 | CZ | CE2 | 119.7° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | HZ | 120.2° | 120.0° |
| CZ | CE2 | HE2 | 120.1° | 120.0° |
| CE2 | CZ | HZ | 120.1° | 120.0° |
| C21 | C11 | S1 | 107.0° | 109.5° |
| C11 | C21 | C31 | 114.4° | 109.5° |
| C21 | C11 | H11 | 110.3° | 109.4° |
| C21 | C11 | H221 | 110.3° | 109.5° |
| C11 | C21 | H211 | 107.9° | 109.5° |
| C11 | C21 | H24 | 107.8° | 109.5° |
| C11 | S1 | C41 | 101.8° | 104.5° |
| C11 | S1 | O11 | 121.2° | 110.6° |
| C11 | S1 | O2 | 111.5° | 110.6° |
| S1 | C11 | H11 | 110.3° | 109.5° |
| S1 | C11 | H221 | 110.3° | 109.5° |
| C21 | C31 | N2 | 112.5° | 109.5° |
| C21 | C31 | C4 | 112.9° | 109.5° |
| C31 | C21 | H211 | 107.9° | 109.5° |
| C31 | C21 | H24 | 107.9° | 109.4° |
| C21 | C31 | H3 | 105.0° | 109.5° |
| N2 | C31 | C4 | 110.0° | 109.4° |
| N2 | C31 | H3 | 108.2° | 109.5° |
| C31 | N2 | HN2 | 119.4° | 120.0° |
| C31 | C4 | C51 | 110.4° | 109.5° |
| C4 | C31 | H3 | 107.8° | 109.4° |
| C31 | C4 | H41 | 109.2° | 109.5° |
| C31 | C4 | H42 | 109.2° | 109.4° |
| C4 | C51 | C1' | 115.2° | 109.5° |
| C51 | C4 | H41 | 109.2° | 109.5° |
| C51 | C4 | H42 | 109.2° | 109.5° |
| C4 | C51 | H511 | 107.6° | 109.5° |
| C4 | C51 | H521 | 107.6° | 109.5° |
| C51 | C1' | C2' | 120.0° | 120.0° |
| C51 | C1' | C6' | 120.4° | 120.0° |
| C1' | C51 | H511 | 107.6° | 109.5° |
| C1' | C51 | H521 | 107.6° | 109.5° |
| C2' | C1' | C6' | 119.6° | 120.0° |
| C1' | C2' | C3' | 120.1° | 119.9° |
| C1' | C2' | H2' | 120.0° | 120.0° |
| C1' | C6' | C5' | 120.1° | 120.0° |
| C1' | C6' | H6' | 119.9° | 120.0° |
| C2' | C3' | C4' | 119.9° | 120.0° |
| C3' | C2' | H2' | 120.0° | 120.0° |
| C2' | C3' | H3' | 120.0° | 120.0° |
| C3' | C4' | C5' | 120.3° | 120.0° |
| C4' | C3' | H3' | 120.0° | 120.0° |
| C3' | C4' | H4' | 119.8° | 120.0° |
| C4' | C5' | C6' | 120.0° | 120.0° |
| C5' | C4' | H4' | 119.8° | 120.0° |
| C4' | C5' | H5' | 120.0° | 120.0° |
| C6' | C5' | H5' | 120.0° | 120.0° |
| C5' | C6' | H6' | 120.0° | 120.0° |
| C22 | C12 | C61 | 120.1° | 120.0° |
| C12 | C22 | C32 | 120.1° | 120.0° |
| C22 | C12 | H1 | 119.9° | 119.9° |
| C12 | C22 | H2 | 120.0° | 120.0° |
| C12 | C61 | C52 | 120.1° | 120.0° |
| C61 | C12 | H1 | 119.9° | 120.0° |
| C12 | C61 | H6 | 120.0° | 120.0° |
| C22 | C32 | C41 | 121.1° | 120.0° |
| C32 | C22 | H2 | 119.9° | 120.0° |
| C22 | C32 | H33 | 119.4° | 120.0° |
| C32 | C41 | S1 | 121.2° | 120.0° |
| C32 | C41 | C52 | 117.3° | 120.0° |
| C41 | C32 | H33 | 119.4° | 120.0° |
| S1 | C41 | C52 | 119.8° | 120.0° |
| C41 | S1 | O11 | 108.1° | 104.3° |
| C41 | S1 | O2 | 104.8° | 104.2° |
| C41 | C52 | C61 | 121.2° | 120.0° |
| C41 | C52 | H5 | 119.4° | 120.0° |
| O11 | S1 | O2 | 108.1° | 121.0° |
| C61 | C52 | H5 | 119.4° | 120.0° |
| C52 | C61 | H6 | 119.9° | 120.0° |
| H21 | C2 | H22 | 110.9° | 109.7° |
| H31 | C3 | H32 | 110.1° | 109.5° |
| HM1 | CM | HM2 | 109.4° | 109.5° |
| HM1 | CM | HM3 | 109.4° | 109.5° |
| HM2 | CM | HM3 | 109.5° | 109.4° |
| H51 | C5 | H52 | 110.5° | 109.5° |
| H61 | C6 | H62 | 111.0° | 109.8° |
| HB2 | CB | HB3 | 111.1° | 109.5° |
| H11 | C11 | H221 | 108.7° | 109.5° |
| H211 | C21 | H24 | 111.0° | 109.5° |
| H41 | C4 | H42 | 109.8° | 109.5° |
| H511 | C51 | H521 | 111.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N1 | C2 | C6 | 179.6° | 179.7° |
| N1 | C | O | N | 171.1° | 180.0° |
| C | N1 | C2 | C3 | 137.3° | 128.8° |
| C | N1 | C6 | C5 | 140.8° | 128.8° |
| N1 | C | N | CA | 179.0° | 174.7° |
| C | N1 | C2 | H21 | 17.3° | 9.1° |
| C | N1 | C2 | H22 | 102.8° | 111.5° |
| C | N1 | C6 | H61 | 99.2° | 111.5° |
| C | N1 | C6 | H62 | 20.8° | 9.1° |
| N1 | C | N | H | 1.0° | 5.3° |
| C2 | N1 | C | O | 169.1° | 174.8° |
| C2 | N1 | C | N | 2.0° | 5.2° |
| N1 | C2 | C3 | H21 | 120.0° | 119.8° |
| N1 | C2 | C3 | H22 | 120.0° | 119.7° |
| N1 | C2 | C3 | N4 | 52.7° | 53.8° |
| C2 | N1 | C6 | C5 | 39.5° | 51.5° |
| N1 | C2 | H21 | H22 | 118.2° | 120.5° |
| N1 | C2 | C3 | H31 | 67.3° | 66.1° |
| N1 | C2 | C3 | H32 | 172.7° | 173.8° |
| C2 | N1 | C6 | H61 | 80.4° | 68.3° |
| C2 | N1 | C6 | H62 | 159.5° | 171.1° |
| C6 | N1 | C | O | 10.5° | 5.5° |
| C6 | N1 | C | N | 178.4° | 174.5° |
| C6 | N1 | C2 | C3 | 43.1° | 51.4° |
| N1 | C6 | C5 | N4 | 45.5° | 54.1° |
| N1 | C6 | C5 | H61 | 120.0° | 119.6° |
| N1 | C6 | C5 | H62 | 120.0° | 119.6° |
| C6 | N1 | C2 | H21 | 163.1° | 171.2° |
| C6 | N1 | C2 | H22 | 76.9° | 68.3° |
| N1 | C6 | C5 | H51 | 74.5° | 65.9° |
| N1 | C6 | C5 | H52 | 165.5° | 173.9° |
| N1 | C6 | H61 | H62 | 118.0° | 120.5° |
| O | C | N | CA | 9.9° | 5.3° |
| O | C | N | H | 170.1° | 174.7° |
| C | N | CA | H | 180.0° | 179.9° |
| C | N | CA | C1 | 63.9° | 155.0° |
| C | N | CA | CB | 177.0° | 85.0° |
| C | N | CA | HA | 58.4° | 35.0° |
| C2 | C3 | N4 | H31 | 120.0° | 119.9° |
| C2 | C3 | N4 | H32 | 120.0° | 120.0° |
| C2 | C3 | N4 | CM | 176.8° | 172.8° |
| C2 | C3 | N4 | C5 | 58.9° | 63.1° |
| C3 | C2 | H21 | H22 | 118.2° | 120.4° |
| C2 | C3 | H31 | H32 | 119.2° | 120.1° |
| C3 | N4 | CM | C5 | 120.9° | 124.3° |
| C3 | N4 | C5 | C6 | 55.4° | 63.3° |
| N4 | C3 | C2 | H21 | 172.7° | 173.6° |
| N4 | C3 | C2 | H22 | 67.3° | 65.9° |
| N4 | C3 | H31 | H32 | 119.1° | 120.1° |
| C3 | N4 | CM | HM1 | 180.0° | 60.0° |
| C3 | N4 | CM | HM2 | 60.0° | 180.0° |
| C3 | N4 | CM | HM3 | 60.0° | 60.0° |
| C3 | N4 | C5 | H51 | 64.6° | 56.8° |
| C3 | N4 | C5 | H52 | 175.4° | 176.9° |
| CM | N4 | C5 | C6 | 173.0° | 172.6° |
| CM | N4 | C3 | H31 | 56.8° | 67.3° |
| CM | N4 | C3 | H32 | 63.2° | 52.8° |
| N4 | CM | HM1 | HM2 | 120.0° | 120.0° |
| N4 | CM | HM1 | HM3 | 120.0° | 120.0° |
| N4 | CM | HM2 | HM3 | 120.0° | 120.0° |
| CM | N4 | C5 | H51 | 53.0° | 67.3° |
| CM | N4 | C5 | H52 | 67.0° | 52.8° |
| N4 | C5 | C6 | H51 | 120.0° | 120.0° |
| N4 | C5 | C6 | H52 | 120.0° | 119.9° |
| C5 | N4 | C3 | H31 | 61.1° | 56.8° |
| C5 | N4 | C3 | H32 | 178.9° | 176.9° |
| C5 | N4 | CM | HM1 | 59.1° | 175.7° |
| C5 | N4 | CM | HM2 | 60.9° | 55.7° |
| C5 | N4 | CM | HM3 | 179.1° | 64.2° |
| N4 | C5 | H51 | H52 | 118.7° | 120.1° |
| N4 | C5 | C6 | H61 | 74.5° | 65.5° |
| N4 | C5 | C6 | H62 | 165.5° | 173.7° |
| C6 | C5 | H51 | H52 | 118.7° | 120.1° |
| C5 | C6 | H61 | H62 | 118.0° | 120.7° |
| N | CA | C1 | CB | 121.9° | 120.0° |
| N | CA | C1 | HA | 119.6° | 120.0° |
| N | CA | CB | HA | 119.6° | 120.0° |
| N | CA | C1 | O1 | 42.2° | 0.0° |
| N | CA | C1 | N2 | 126.8° | 180.0° |
| N | CA | CB | CG | 57.7° | 65.0° |
| N | CA | CB | HB2 | 62.4° | 55.0° |
| N | CA | CB | HB3 | 177.6° | 175.0° |
| C1 | CA | CB | HA | 122.3° | 120.0° |
| CA | C1 | O1 | N2 | 168.2° | 179.9° |
| C1 | CA | CB | CG | 175.7° | 175.0° |
| CA | C1 | N2 | C31 | 173.4° | 180.0° |
| C1 | CA | N | H | 116.1° | 25.0° |
| C1 | CA | CB | HB2 | 55.7° | 65.0° |
| C1 | CA | CB | HB3 | 64.3° | 55.0° |
| CA | C1 | N2 | HN2 | 6.6° | 0.1° |
| CB | CA | C1 | O1 | 79.7° | 120.0° |
| CB | CA | C1 | N2 | 111.4° | 60.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | HB3 | 120.0° | 120.0° |
| CA | CB | CG | CD1 | 40.9° | 90.0° |
| CA | CB | CG | CD2 | 140.4° | 90.3° |
| CB | CA | N | H | 3.0° | 94.9° |
| CA | CB | HB2 | HB3 | 117.9° | 120.0° |
| O1 | C1 | N2 | C31 | 18.0° | 0.1° |
| O1 | C1 | CA | HA | 161.7° | 120.0° |
| O1 | C1 | N2 | HN2 | 162.0° | 180.0° |
| C1 | N2 | C31 | C21 | 104.3° | 155.0° |
| C1 | N2 | C31 | HN2 | 180.0° | 179.9° |
| C1 | N2 | C31 | C4 | 128.8° | 85.0° |
| N2 | C1 | CA | HA | 7.2° | 59.9° |
| C1 | N2 | C31 | H3 | 11.3° | 34.9° |
| CB | CG | CD1 | CD2 | 178.7° | 179.7° |
| CB | CG | CD1 | CE1 | 178.8° | 180.0° |
| CB | CG | CD2 | CE2 | 178.7° | 180.0° |
| CG | CB | CA | HA | 62.0° | 55.1° |
| CG | CB | HB2 | HB3 | 117.9° | 120.0° |
| CB | CG | CD1 | HD1 | 1.2° | 0.0° |
| CB | CG | CD2 | HD2 | 1.2° | 0.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.0° | 0.3° |
| CG | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CD1 | CG | CB | HB2 | 160.9° | 30.0° |
| CD1 | CG | CB | HB3 | 79.1° | 150.0° |
| CD1 | CG | CD2 | HD2 | 180.0° | 179.7° |
| CG | CD1 | CE1 | HE1 | 179.9° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.3° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.0° | 0.0° |
| CD2 | CG | CB | HB2 | 20.4° | 149.7° |
| CD2 | CG | CB | HB3 | 99.6° | 29.7° |
| CD2 | CG | CD1 | HD1 | 179.9° | 179.7° |
| CG | CD2 | CE2 | HE2 | 179.9° | 180.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.3° |
| CD1 | CE1 | CZ | HZ | 179.9° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.0° | 0.3° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.7° |
| CZ | CE1 | CD1 | HD1 | 179.9° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 180.0° | 179.7° |
| CZ | CE2 | CD2 | HD2 | 180.0° | 180.0° |
| CE2 | CZ | CE1 | HE1 | 179.9° | 179.8° |
| C21 | C11 | S1 | H11 | 120.0° | 120.0° |
| C21 | C11 | S1 | H221 | 120.0° | 120.0° |
| C11 | C21 | C31 | H211 | 120.0° | 120.0° |
| C11 | C21 | C31 | H24 | 120.0° | 120.0° |
| C11 | C21 | C31 | N2 | 69.1° | 65.0° |
| C11 | C21 | C31 | C4 | 56.2° | 175.0° |
| C21 | C11 | S1 | C41 | 153.2° | 180.0° |
| C21 | C11 | S1 | O11 | 87.0° | 68.4° |
| C21 | C11 | S1 | O2 | 41.9° | 68.4° |
| C21 | C11 | H11 | H221 | 121.0° | 120.0° |
| C11 | C21 | H211 | H24 | 117.9° | 120.0° |
| C11 | C21 | C31 | H3 | 173.4° | 55.0° |
| S1 | C11 | C21 | C31 | 107.7° | 180.0° |
| C11 | S1 | C41 | C32 | 175.2° | 90.0° |
| C11 | S1 | C41 | O11 | 128.7° | 116.1° |
| C11 | S1 | C41 | O2 | 116.2° | 116.1° |
| C11 | S1 | C41 | C52 | 19.9° | 90.0° |
| C11 | S1 | O11 | O2 | 130.4° | 131.6° |
| S1 | C11 | H11 | H221 | 121.0° | 120.0° |
| S1 | C11 | C21 | H211 | 12.3° | 60.0° |
| S1 | C11 | C21 | H24 | 132.3° | 60.0° |
| C21 | C31 | N2 | C4 | 126.8° | 120.0° |
| C21 | C31 | N2 | H3 | 115.6° | 120.0° |
| C21 | C31 | C4 | H3 | 115.6° | 120.0° |
| C21 | C31 | C4 | C51 | 175.1° | 175.0° |
| C31 | C21 | C11 | H11 | 12.3° | 60.0° |
| C31 | C21 | C11 | H221 | 132.3° | 60.0° |
| C31 | C21 | H211 | H24 | 118.0° | 120.0° |
| C21 | C31 | N2 | HN2 | 75.7° | 24.9° |
| C21 | C31 | C4 | H41 | 64.9° | 65.0° |
| C21 | C31 | C4 | H42 | 55.1° | 55.0° |
| N2 | C31 | C4 | H3 | 117.8° | 120.0° |
| N2 | C31 | C4 | C51 | 58.3° | 65.0° |
| N2 | C31 | C21 | H211 | 170.9° | 55.0° |
| N2 | C31 | C21 | H24 | 50.9° | 175.0° |
| N2 | C31 | C4 | H41 | 61.7° | 55.0° |
| N2 | C31 | C4 | H42 | 178.3° | 175.0° |
| C31 | C4 | C51 | H41 | 120.0° | 120.0° |
| C31 | C4 | C51 | H42 | 120.0° | 119.9° |
| C31 | C4 | C51 | C1' | 178.8° | 180.0° |
| C4 | C31 | C21 | H211 | 63.8° | 65.0° |
| C4 | C31 | C21 | H24 | 176.2° | 55.0° |
| C4 | C31 | N2 | HN2 | 51.2° | 95.1° |
| C31 | C4 | H41 | H42 | 119.6° | 120.0° |
| C31 | C4 | C51 | H511 | 58.8° | 60.0° |
| C31 | C4 | C51 | H521 | 61.2° | 60.0° |
| C4 | C51 | C1' | H511 | 120.0° | 120.0° |
| C4 | C51 | C1' | H521 | 120.0° | 120.0° |
| C4 | C51 | C1' | C2' | 96.8° | 90.0° |
| C4 | C51 | C1' | C6' | 83.6° | 90.3° |
| C51 | C4 | C31 | H3 | 59.5° | 55.0° |
| C51 | C4 | H41 | H42 | 119.6° | 120.0° |
| C4 | C51 | H511 | H521 | 117.6° | 120.0° |
| C51 | C1' | C2' | C6' | 179.6° | 179.7° |
| C51 | C1' | C2' | C3' | 179.6° | 180.0° |
| C51 | C1' | C6' | C5' | 179.5° | 179.8° |
| C1' | C51 | C4 | H41 | 61.2° | 60.0° |
| C1' | C51 | C4 | H42 | 58.8° | 60.1° |
| C1' | C51 | H511 | H521 | 117.6° | 120.0° |
| C51 | C1' | C2' | H2' | 0.4° | 0.0° |
| C51 | C1' | C6' | H6' | 0.4° | 0.0° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.0° |
| C2' | C1' | C6' | C5' | 0.0° | 0.5° |
| C2' | C1' | C51 | H511 | 143.2° | 30.0° |
| C2' | C1' | C51 | H521 | 23.2° | 150.0° |
| C1' | C2' | C3' | H3' | 180.0° | 179.9° |
| C2' | C1' | C6' | H6' | 180.0° | 179.7° |
| C6' | C1' | C2' | C3' | 0.0° | 0.3° |
| C1' | C6' | C5' | C4' | 0.1° | 0.4° |
| C1' | C6' | C5' | H6' | 180.0° | 179.8° |
| C6' | C1' | C51 | H511 | 36.4° | 149.7° |
| C6' | C1' | C51 | H521 | 156.4° | 29.7° |
| C6' | C1' | C2' | H2' | 179.9° | 179.7° |
| C1' | C6' | C5' | H5' | 179.9° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.0° | 0.0° |
| C2' | C3' | C4' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.1° | 0.2° |
| C4' | C3' | C2' | H2' | 179.9° | 180.0° |
| C3' | C4' | C5' | H5' | 179.9° | 180.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.9° |
| C5' | C4' | C3' | H3' | 180.0° | 180.0° |
| C4' | C5' | C6' | H6' | 179.9° | 179.8° |
| C6' | C5' | C4' | H4' | 179.9° | 179.8° |
| C22 | C12 | C61 | H1 | 180.0° | 179.8° |
| C12 | C22 | C32 | H2 | 180.0° | 179.9° |
| C12 | C22 | C32 | C41 | 0.7° | 0.1° |
| C22 | C12 | C61 | C52 | 0.4° | 0.0° |
| C12 | C22 | C32 | H33 | 179.3° | 180.0° |
| C22 | C12 | C61 | H6 | 179.6° | 180.0° |
| C61 | C12 | C22 | C32 | 0.1° | 0.0° |
| C12 | C61 | C52 | C41 | 0.4° | 0.0° |
| C12 | C61 | C52 | H6 | 180.0° | 180.0° |
| C61 | C12 | C22 | H2 | 179.9° | 179.9° |
| C12 | C61 | C52 | H5 | 179.6° | 180.0° |
| C22 | C32 | C41 | H33 | 180.0° | 179.9° |
| C22 | C32 | C41 | S1 | 165.9° | 179.9° |
| C22 | C32 | C41 | C52 | 0.6° | 0.1° |
| C32 | C22 | C12 | H1 | 179.9° | 179.8° |
| C32 | C41 | S1 | C52 | 164.9° | 180.0° |
| C32 | C41 | S1 | O11 | 56.2° | 26.1° |
| C32 | C41 | S1 | O2 | 58.9° | 153.9° |
| C32 | C41 | C52 | C61 | 0.1° | 0.0° |
| C41 | C32 | C22 | H2 | 179.4° | 180.0° |
| C32 | C41 | C52 | H5 | 179.9° | 180.0° |
| C41 | S1 | O11 | O2 | 112.9° | 116.6° |
| S1 | C41 | C52 | C61 | 165.6° | 180.0° |
| C41 | S1 | C11 | H11 | 33.2° | 60.0° |
| C41 | S1 | C11 | H221 | 86.9° | 60.0° |
| S1 | C41 | C32 | H33 | 14.1° | 0.0° |
| S1 | C41 | C52 | H5 | 14.4° | 0.0° |
| C52 | C41 | S1 | O11 | 108.7° | 153.9° |
| C52 | C41 | S1 | O2 | 136.2° | 26.1° |
| C41 | C52 | C61 | H5 | 180.0° | 180.0° |
| C52 | C41 | C32 | H33 | 179.4° | 180.0° |
| C41 | C52 | C61 | H6 | 179.6° | 180.0° |
| O11 | S1 | C11 | H11 | 153.0° | 171.6° |
| O11 | S1 | C11 | H221 | 33.0° | 51.6° |
| O2 | S1 | C11 | H11 | 78.1° | 51.6° |
| O2 | S1 | C11 | H221 | 161.9° | 171.6° |
| C52 | C61 | C12 | H1 | 179.6° | 179.7° |
| H21 | C2 | C3 | H31 | 52.7° | 53.6° |
| H21 | C2 | C3 | H32 | 67.3° | 66.4° |
| H22 | C2 | C3 | H31 | 172.7° | 174.1° |
| H22 | C2 | C3 | H32 | 52.7° | 54.1° |
| HM1 | CM | HM2 | HM3 | 120.0° | 119.9° |
| H51 | C5 | C6 | H61 | 165.5° | 174.4° |
| H51 | C5 | C6 | H62 | 45.5° | 53.7° |
| H52 | C5 | C6 | H61 | 45.5° | 54.3° |
| H52 | C5 | C6 | H62 | 74.5° | 66.4° |
| H | N | CA | HA | 121.6° | 145.0° |
| HA | CA | CB | HB2 | 178.0° | 175.0° |
| HA | CA | CB | HB3 | 58.0° | 64.9° |
| HD1 | CD1 | CE1 | HE1 | 0.1° | 0.1° |
| HD2 | CD2 | CE2 | HE2 | 0.0° | 0.1° |
| HE1 | CE1 | CZ | HZ | 0.1° | 0.1° |
| HE2 | CE2 | CZ | HZ | 0.0° | 0.1° |
| H11 | C11 | C21 | H211 | 132.4° | 60.0° |
| H11 | C11 | C21 | H24 | 107.7° | 180.0° |
| H221 | C11 | C21 | H211 | 107.6° | 180.0° |
| H221 | C11 | C21 | H24 | 12.3° | 60.0° |
| H211 | C21 | C31 | H3 | 53.4° | 175.0° |
| H24 | C21 | C31 | H3 | 66.6° | 65.0° |
| H3 | C31 | N2 | HN2 | 168.7° | 145.0° |
| H3 | C31 | C4 | H41 | 179.5° | 175.0° |
| H3 | C31 | C4 | H42 | 60.5° | 65.0° |
| H41 | C4 | C51 | H511 | 178.8° | 180.0° |
| H41 | C4 | C51 | H521 | 58.8° | 60.0° |
| H42 | C4 | C51 | H511 | 61.2° | 59.9° |
| H42 | C4 | C51 | H521 | 178.8° | 179.9° |
| H2' | C2' | C3' | H3' | 0.0° | 0.1° |
| H3' | C3' | C4' | H4' | 0.0° | 0.0° |
| H4' | C4' | C5' | H5' | 0.1° | 0.1° |
| H5' | C5' | C6' | H6' | 0.1° | 0.1° |
| H1 | C12 | C22 | H2 | 0.1° | 0.3° |
| H1 | C12 | C61 | H6 | 0.4° | 0.2° |
| H2 | C22 | C32 | H33 | 0.6° | 0.1° |
| H5 | C52 | C61 | H6 | 0.4° | 0.0° |
