PRD_000234
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C6 | sing | 1.47Å | 1.49Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| 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 | CA | sing | 1.46Å | 1.46Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | sing | 1.53Å | 1.52Å | |
| CG | CD2 | sing | 1.53Å | 1.50Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CD1 | HD11 | sing | 1.09Å | 1.10Å | |
| CD1 | HD12 | sing | 1.09Å | 1.10Å | |
| CD1 | HD13 | sing | 1.09Å | 1.10Å | |
| CD2 | HD21 | sing | 1.09Å | 1.10Å | |
| CD2 | HD22 | sing | 1.09Å | 1.10Å | |
| CD2 | HD23 | sing | 1.09Å | 1.10Å | |
| C11 | C21 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | C31 | sing | 1.53Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H221 | sing | 1.09Å | 1.10Å | |
| C31 | N2 | sing | 1.47Å | 1.45Å | |
| C31 | C4 | sing | 1.53Å | 1.53Å | |
| C31 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | C51 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C51 | C1' | sing | 1.51Å | 1.51Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H521 | sing | 1.09Å | 1.10Å | |
| C1' | C2' | doub | 1.38Å | 1.41Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.41Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.38Å | 1.40Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.38Å | 1.39Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.38Å | 1.40Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.08Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C12 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C61 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | C32 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C32 | C41 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | H33 | sing | 1.08Å | 1.08Å | |
| C41 | S1 | sing | 1.76Å | 1.77Å | |
| C41 | C52 | sing | 1.38Å | 1.43Å | Aromatic |
| S1 | O11 | doub | 1.42Å | 1.56Å | |
| S1 | O2 | doub | 1.42Å | 1.55Å | |
| C52 | C61 | doub | 1.38Å | 1.40Å | Aromatic |
| C52 | H5 | sing | 1.08Å | 1.08Å | |
| C61 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C | N2 | sing | 1.35Å | 1.33Å | |
| C11 | S1 | sing | 1.81Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.0° | 120.9° |
| C1 | N1 | C6 | 123.6° | 120.9° |
| N1 | C1 | O1 | 119.2° | 120.0° |
| N1 | C1 | N | 120.5° | 120.0° |
| C2 | N1 | C6 | 114.0° | 118.2° |
| N1 | C2 | C3 | 113.1° | 108.6° |
| N1 | C2 | H21 | 108.3° | 109.6° |
| N1 | C2 | H22 | 108.3° | 109.6° |
| N1 | C6 | C5 | 113.4° | 108.8° |
| N1 | C6 | H61 | 108.2° | 109.6° |
| N1 | C6 | H62 | 108.2° | 109.6° |
| O1 | C1 | N | 120.0° | 120.0° |
| C3 | C2 | H21 | 108.3° | 109.6° |
| C3 | C2 | H22 | 108.3° | 109.6° |
| C2 | C3 | N4 | 109.9° | 109.4° |
| C2 | C3 | H31 | 109.3° | 109.5° |
| C2 | C3 | H32 | 109.3° | 109.5° |
| H21 | C2 | H22 | 110.6° | 109.8° |
| N4 | C3 | H31 | 109.4° | 109.5° |
| N4 | C3 | H32 | 109.3° | 109.5° |
| C3 | N4 | C5 | 112.7° | 111.2° |
| C3 | N4 | HN4 | 108.4° | 111.0° |
| H31 | C3 | H32 | 109.6° | 109.5° |
| C5 | N4 | HN4 | 108.4° | 111.0° |
| N4 | C5 | C6 | 111.5° | 109.4° |
| N4 | C5 | H51 | 108.8° | 109.5° |
| N4 | C5 | H52 | 108.8° | 109.5° |
| C6 | C5 | H51 | 108.8° | 109.6° |
| C6 | C5 | H52 | 108.8° | 109.3° |
| C5 | C6 | H61 | 108.2° | 109.6° |
| C5 | C6 | H62 | 108.2° | 109.4° |
| H51 | C5 | H52 | 110.1° | 109.5° |
| H61 | C6 | H62 | 110.7° | 109.8° |
| CA | N | H | 120.0° | 120.0° |
| N | CA | C | 108.3° | 109.5° |
| N | CA | CB | 111.4° | 109.5° |
| N | CA | HA | 108.8° | 109.5° |
| CA | N | C1 | 120.1° | 120.0° |
| H | N | C1 | 119.9° | 120.1° |
| C | CA | CB | 109.0° | 109.5° |
| C | CA | HA | 111.2° | 109.4° |
| CA | C | O | 120.0° | 120.0° |
| CA | C | N2 | 116.4° | 120.0° |
| CB | CA | HA | 108.2° | 109.4° |
| CA | CB | CG | 121.5° | 109.5° |
| CA | CB | HB2 | 105.7° | 109.4° |
| CA | CB | HB3 | 105.7° | 109.4° |
| O | C | N2 | 123.3° | 120.0° |
| CG | CB | HB2 | 105.6° | 109.5° |
| CG | CB | HB3 | 105.6° | 109.5° |
| CB | CG | CD1 | 114.7° | 109.5° |
| CB | CG | CD2 | 107.6° | 109.4° |
| CB | CG | HG | 108.3° | 109.5° |
| HB2 | CB | HB3 | 113.0° | 109.5° |
| CD1 | CG | CD2 | 112.3° | 109.5° |
| CD1 | CG | HG | 103.1° | 109.5° |
| CG | CD1 | HD11 | 109.5° | 109.5° |
| CG | CD1 | HD12 | 109.5° | 109.5° |
| CG | CD1 | HD13 | 109.4° | 109.5° |
| CD2 | CG | HG | 110.8° | 109.5° |
| CG | CD2 | HD21 | 109.5° | 109.4° |
| CG | CD2 | HD22 | 109.5° | 109.5° |
| CG | CD2 | HD23 | 109.5° | 109.5° |
| HD11 | CD1 | HD12 | 109.5° | 109.5° |
| HD11 | CD1 | HD13 | 109.5° | 109.4° |
| HD12 | CD1 | HD13 | 109.5° | 109.5° |
| HD21 | CD2 | HD22 | 109.5° | 109.5° |
| HD21 | CD2 | HD23 | 109.5° | 109.5° |
| HD22 | CD2 | HD23 | 109.4° | 109.5° |
| C21 | C11 | H11 | 109.9° | 109.5° |
| C21 | C11 | H12 | 109.9° | 109.5° |
| C11 | C21 | C31 | 112.4° | 109.5° |
| C11 | C21 | H211 | 108.5° | 109.5° |
| C11 | C21 | H221 | 108.5° | 109.5° |
| C21 | C11 | S1 | 108.3° | 109.5° |
| H11 | C11 | H12 | 109.1° | 109.5° |
| H11 | C11 | S1 | 109.8° | 109.5° |
| H12 | C11 | S1 | 109.9° | 109.5° |
| C31 | C21 | H211 | 108.5° | 109.4° |
| C31 | C21 | H221 | 108.5° | 109.5° |
| C21 | C31 | N2 | 111.7° | 109.5° |
| C21 | C31 | C4 | 113.6° | 109.5° |
| C21 | C31 | H3 | 105.2° | 109.4° |
| H211 | C21 | H221 | 110.4° | 109.4° |
| N2 | C31 | C4 | 110.1° | 109.5° |
| N2 | C31 | H3 | 109.0° | 109.5° |
| C31 | N2 | HN2 | 119.1° | 120.0° |
| C31 | N2 | C | 121.8° | 120.0° |
| C4 | C31 | H3 | 107.0° | 109.5° |
| C31 | C4 | C51 | 112.5° | 109.5° |
| C31 | C4 | H41 | 108.5° | 109.5° |
| C31 | C4 | H42 | 108.5° | 109.5° |
| HN2 | N2 | C | 119.1° | 120.0° |
| C51 | C4 | H41 | 108.4° | 109.5° |
| C51 | C4 | H42 | 108.5° | 109.4° |
| C4 | C51 | C1' | 112.5° | 109.5° |
| C4 | C51 | H511 | 108.5° | 109.4° |
| C4 | C51 | H521 | 108.4° | 109.4° |
| H41 | C4 | H42 | 110.5° | 109.4° |
| C1' | C51 | H511 | 108.5° | 109.5° |
| C1' | C51 | H521 | 108.5° | 109.5° |
| C51 | C1' | C2' | 120.2° | 120.0° |
| C51 | C1' | C6' | 120.4° | 120.0° |
| H511 | C51 | H521 | 110.5° | 109.5° |
| C2' | C1' | C6' | 119.3° | 120.0° |
| C1' | C2' | C3' | 119.7° | 120.0° |
| C1' | C2' | H2' | 120.1° | 120.0° |
| C1' | C6' | C5' | 120.7° | 120.0° |
| C1' | C6' | H6' | 119.6° | 120.0° |
| C3' | C2' | H2' | 120.1° | 120.0° |
| C2' | C3' | C4' | 120.1° | 120.0° |
| C2' | C3' | H3' | 120.0° | 120.0° |
| C4' | C3' | H3' | 119.9° | 120.0° |
| C3' | C4' | C5' | 120.5° | 120.0° |
| C3' | C4' | H4' | 119.7° | 120.0° |
| C5' | C4' | H4' | 119.7° | 120.1° |
| C4' | C5' | C6' | 119.7° | 120.0° |
| C4' | C5' | H5' | 120.1° | 120.0° |
| C6' | C5' | H5' | 120.2° | 120.0° |
| C5' | C6' | H6' | 119.6° | 120.0° |
| C22 | C12 | C61 | 119.9° | 120.0° |
| C22 | C12 | H1 | 120.0° | 120.0° |
| C12 | C22 | C32 | 120.5° | 120.0° |
| C12 | C22 | H2 | 119.7° | 120.0° |
| C61 | C12 | H1 | 120.0° | 120.0° |
| C12 | C61 | C52 | 120.0° | 120.0° |
| C12 | C61 | H6 | 120.0° | 120.0° |
| C32 | C22 | H2 | 119.8° | 120.0° |
| C22 | C32 | C41 | 121.2° | 120.0° |
| C22 | C32 | H33 | 119.4° | 120.0° |
| C41 | C32 | H33 | 119.4° | 120.0° |
| C32 | C41 | S1 | 120.8° | 120.0° |
| C32 | C41 | C52 | 116.7° | 120.0° |
| S1 | C41 | C52 | 119.5° | 120.0° |
| C41 | S1 | O11 | 106.2° | 104.3° |
| C41 | S1 | O2 | 103.3° | 104.3° |
| C41 | S1 | C11 | 104.5° | 104.5° |
| C41 | C52 | C61 | 121.7° | 120.0° |
| C41 | C52 | H5 | 119.2° | 120.0° |
| O11 | S1 | O2 | 109.9° | 121.0° |
| O11 | S1 | C11 | 119.6° | 110.5° |
| O2 | S1 | C11 | 111.8° | 110.6° |
| C61 | C52 | H5 | 119.1° | 120.0° |
| C52 | C61 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C6 | 172.7° | 179.7° |
| N1 | C1 | O1 | N | 174.1° | 180.0° |
| C1 | N1 | C2 | C3 | 140.8° | 128.8° |
| C1 | N1 | C2 | H21 | 99.2° | 111.5° |
| C1 | N1 | C2 | H22 | 20.8° | 9.1° |
| C1 | N1 | C6 | C5 | 144.5° | 128.9° |
| C1 | N1 | C6 | H61 | 24.5° | 9.1° |
| C1 | N1 | C6 | H62 | 95.5° | 111.5° |
| N1 | C1 | N | CA | 179.8° | 175.1° |
| N1 | C1 | N | H | 0.2° | 5.0° |
| C2 | N1 | C1 | O1 | 3.0° | 5.1° |
| N1 | C2 | C3 | H21 | 120.0° | 119.7° |
| N1 | C2 | C3 | H22 | 120.0° | 119.8° |
| N1 | C2 | H21 | H22 | 118.5° | 120.5° |
| N1 | C2 | C3 | N4 | 53.8° | 53.8° |
| N1 | C2 | C3 | H31 | 173.8° | 173.8° |
| N1 | C2 | C3 | H32 | 66.2° | 66.2° |
| C2 | N1 | C6 | C5 | 42.9° | 50.8° |
| C2 | N1 | C6 | H61 | 162.9° | 170.6° |
| C2 | N1 | C6 | H62 | 77.1° | 68.8° |
| C2 | N1 | C1 | N | 177.0° | 174.9° |
| C6 | N1 | C1 | O1 | 169.1° | 174.6° |
| C6 | N1 | C2 | C3 | 46.4° | 50.9° |
| C6 | N1 | C2 | H21 | 73.6° | 68.8° |
| C6 | N1 | C2 | H22 | 166.4° | 170.6° |
| N1 | C6 | C5 | N4 | 47.7° | 53.6° |
| N1 | C6 | C5 | H61 | 120.0° | 119.8° |
| N1 | C6 | C5 | H62 | 120.0° | 119.7° |
| N1 | C6 | C5 | H51 | 167.7° | 173.6° |
| N1 | C6 | C5 | H52 | 72.3° | 66.4° |
| N1 | C6 | H61 | H62 | 118.4° | 120.5° |
| C6 | N1 | C1 | N | 5.0° | 5.4° |
| O1 | C1 | N | CA | 6.2° | 4.9° |
| O1 | C1 | N | H | 173.8° | 175.0° |
| C3 | C2 | H21 | H22 | 118.5° | 120.5° |
| C2 | C3 | N4 | H31 | 120.0° | 120.0° |
| C2 | C3 | N4 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H32 | 119.8° | 120.0° |
| C2 | C3 | N4 | C5 | 60.0° | 63.1° |
| C2 | C3 | N4 | HN4 | 60.0° | 61.0° |
| H21 | C2 | C3 | N4 | 66.3° | 65.9° |
| H21 | C2 | C3 | H31 | 53.8° | 54.1° |
| H21 | C2 | C3 | H32 | 173.8° | 174.2° |
| H22 | C2 | C3 | N4 | 173.8° | 173.6° |
| H22 | C2 | C3 | H31 | 66.2° | 66.4° |
| H22 | C2 | C3 | H32 | 53.8° | 53.6° |
| N4 | C3 | H31 | H32 | 119.9° | 120.1° |
| C3 | N4 | C5 | HN4 | 120.0° | 124.1° |
| C3 | N4 | C5 | C6 | 57.1° | 63.0° |
| C3 | N4 | C5 | H51 | 177.0° | 177.0° |
| C3 | N4 | C5 | H52 | 63.0° | 56.9° |
| H31 | C3 | N4 | C5 | 180.0° | 176.9° |
| H31 | C3 | N4 | HN4 | 60.0° | 59.0° |
| H32 | C3 | N4 | C5 | 59.9° | 56.9° |
| H32 | C3 | N4 | HN4 | 180.0° | 179.0° |
| N4 | C5 | C6 | H51 | 120.0° | 120.0° |
| N4 | C5 | C6 | H52 | 120.0° | 120.0° |
| N4 | C5 | H51 | H52 | 119.2° | 120.1° |
| N4 | C5 | C6 | H61 | 167.7° | 173.4° |
| N4 | C5 | C6 | H62 | 72.3° | 66.2° |
| HN4 | N4 | C5 | C6 | 62.9° | 61.2° |
| HN4 | N4 | C5 | H51 | 57.1° | 58.9° |
| HN4 | N4 | C5 | H52 | 177.1° | 179.0° |
| C6 | C5 | H51 | H52 | 119.2° | 119.9° |
| C5 | C6 | H61 | H62 | 118.4° | 120.2° |
| H51 | C5 | C6 | H61 | 72.3° | 66.6° |
| H51 | C5 | C6 | H62 | 47.7° | 53.8° |
| H52 | C5 | C6 | H61 | 47.7° | 53.5° |
| H52 | C5 | C6 | H62 | 167.7° | 173.9° |
| CA | N | H | C1 | 180.0° | 179.9° |
| N | CA | C | CB | 121.3° | 120.0° |
| N | CA | C | HA | 119.5° | 120.0° |
| N | CA | CB | HA | 119.5° | 120.0° |
| N | CA | C | O | 46.4° | 17.8° |
| N | CA | CB | CG | 86.6° | 174.8° |
| N | CA | CB | HB2 | 33.4° | 54.8° |
| N | CA | CB | HB3 | 153.4° | 65.2° |
| N | CA | C | N2 | 127.6° | 162.2° |
| H | N | CA | C | 118.1° | 29.2° |
| H | N | CA | CB | 1.7° | 90.8° |
| H | N | CA | HA | 120.9° | 149.2° |
| C | CA | CB | HA | 121.0° | 119.9° |
| CA | C | O | N2 | 173.6° | 180.0° |
| C | CA | CB | CG | 154.0° | 65.2° |
| C | CA | CB | HB2 | 86.0° | 174.8° |
| C | CA | CB | HB3 | 34.0° | 54.8° |
| CA | C | N2 | C31 | 178.8° | 175.1° |
| CA | C | N2 | HN2 | 1.2° | 4.9° |
| C | CA | N | C1 | 61.9° | 150.7° |
| CB | CA | C | O | 74.9° | 102.2° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 115.0° | 120.0° |
| CA | CB | CG | CD1 | 4.0° | 65.1° |
| CA | CB | CG | CD2 | 129.7° | 175.0° |
| CA | CB | CG | HG | 110.5° | 54.9° |
| CB | CA | N | C1 | 178.3° | 89.3° |
| CB | CA | C | N2 | 111.1° | 77.8° |
| HA | CA | C | O | 166.0° | 137.8° |
| HA | CA | CB | CG | 33.0° | 54.8° |
| HA | CA | CB | HB2 | 153.0° | 65.3° |
| HA | CA | CB | HB3 | 87.0° | 174.7° |
| HA | CA | N | C1 | 59.1° | 30.7° |
| HA | CA | C | N2 | 8.1° | 42.2° |
| O | C | N2 | C31 | 7.4° | 4.9° |
| O | C | N2 | HN2 | 172.6° | 175.1° |
| CG | CB | HB2 | HB3 | 115.0° | 120.0° |
| CB | CG | CD1 | CD2 | 123.2° | 120.0° |
| CB | CG | CD1 | HG | 117.4° | 120.0° |
| CB | CG | CD2 | HG | 118.2° | 120.0° |
| CB | CG | CD1 | HD11 | 180.0° | 175.5° |
| CB | CG | CD1 | HD12 | 60.0° | 55.4° |
| CB | CG | CD1 | HD13 | 60.0° | 64.6° |
| CB | CG | CD2 | HD21 | 180.0° | 60.0° |
| CB | CG | CD2 | HD22 | 60.0° | 180.0° |
| CB | CG | CD2 | HD23 | 60.0° | 60.0° |
| HB2 | CB | CG | CD1 | 116.1° | 54.9° |
| HB2 | CB | CG | CD2 | 9.7° | 65.1° |
| HB2 | CB | CG | HG | 129.5° | 174.9° |
| HB3 | CB | CG | CD1 | 124.0° | 175.0° |
| HB3 | CB | CG | CD2 | 110.3° | 55.0° |
| HB3 | CB | CG | HG | 9.5° | 65.0° |
| CD1 | CG | CD2 | HG | 114.7° | 120.0° |
| CG | CD1 | HD11 | HD12 | 120.0° | 120.1° |
| CG | CD1 | HD11 | HD13 | 120.0° | 120.0° |
| CG | CD1 | HD12 | HD13 | 120.0° | 120.1° |
| CD1 | CG | CD2 | HD21 | 52.9° | 180.0° |
| CD1 | CG | CD2 | HD22 | 67.1° | 60.0° |
| CD1 | CG | CD2 | HD23 | 172.9° | 60.0° |
| CD2 | CG | CD1 | HD11 | 56.8° | 64.6° |
| CD2 | CG | CD1 | HD12 | 176.7° | 175.4° |
| CD2 | CG | CD1 | HD13 | 63.3° | 55.4° |
| CG | CD2 | HD21 | HD22 | 120.0° | 120.0° |
| CG | CD2 | HD21 | HD23 | 120.0° | 120.0° |
| CG | CD2 | HD22 | HD23 | 120.0° | 120.0° |
| HG | CG | CD1 | HD11 | 62.6° | 55.5° |
| HG | CG | CD1 | HD12 | 57.4° | 64.6° |
| HG | CG | CD1 | HD13 | 177.4° | 175.4° |
| HG | CG | CD2 | HD21 | 61.8° | 60.0° |
| HG | CG | CD2 | HD22 | 178.2° | 60.0° |
| HG | CG | CD2 | HD23 | 58.2° | 180.0° |
| HD11 | CD1 | HD12 | HD13 | 120.0° | 119.9° |
| HD21 | CD2 | HD22 | HD23 | 120.0° | 120.0° |
| C21 | C11 | H11 | H12 | 120.5° | 120.0° |
| C21 | C11 | H11 | S1 | 119.0° | 120.0° |
| C21 | C11 | H12 | S1 | 119.0° | 120.0° |
| C11 | C21 | C31 | H211 | 120.0° | 120.0° |
| C11 | C21 | C31 | H221 | 120.0° | 120.1° |
| C11 | C21 | H211 | H221 | 118.8° | 120.0° |
| C11 | C21 | C31 | N2 | 70.1° | 65.0° |
| C11 | C21 | C31 | C4 | 55.1° | 175.0° |
| C11 | C21 | C31 | H3 | 171.8° | 55.0° |
| C21 | C11 | S1 | C41 | 156.6° | 180.0° |
| C21 | C11 | S1 | O11 | 84.9° | 68.3° |
| C21 | C11 | S1 | O2 | 45.5° | 68.3° |
| H11 | C11 | H12 | S1 | 120.5° | 120.0° |
| H11 | C11 | C21 | C31 | 6.5° | 60.0° |
| H11 | C11 | C21 | H211 | 126.5° | 60.0° |
| H11 | C11 | C21 | H221 | 113.5° | 179.9° |
| H11 | C11 | S1 | C41 | 36.6° | 60.0° |
| H11 | C11 | S1 | O11 | 155.2° | 171.7° |
| H11 | C11 | S1 | O2 | 74.4° | 51.6° |
| H12 | C11 | C21 | C31 | 126.5° | 60.0° |
| H12 | C11 | C21 | H211 | 113.5° | 180.0° |
| H12 | C11 | C21 | H221 | 6.5° | 60.0° |
| H12 | C11 | S1 | C41 | 83.4° | 60.0° |
| H12 | C11 | S1 | O11 | 35.2° | 51.7° |
| H12 | C11 | S1 | O2 | 165.5° | 171.7° |
| C31 | C21 | H211 | H221 | 118.8° | 120.0° |
| C21 | C31 | N2 | C4 | 127.1° | 120.0° |
| C21 | C31 | N2 | H3 | 115.8° | 120.0° |
| C21 | C31 | C4 | H3 | 115.6° | 120.0° |
| C21 | C31 | N2 | HN2 | 69.5° | 25.0° |
| C21 | C31 | C4 | C51 | 168.1° | 175.0° |
| C21 | C31 | C4 | H41 | 72.0° | 65.0° |
| C21 | C31 | C4 | H42 | 48.1° | 55.0° |
| C21 | C31 | N2 | C | 110.5° | 155.0° |
| C31 | C21 | C11 | S1 | 113.5° | 180.0° |
| H211 | C21 | C31 | N2 | 169.9° | 55.0° |
| H211 | C21 | C31 | C4 | 64.8° | 65.0° |
| H211 | C21 | C31 | H3 | 51.8° | 175.0° |
| H211 | C21 | C11 | S1 | 6.5° | 60.0° |
| H221 | C21 | C31 | N2 | 49.9° | 175.0° |
| H221 | C21 | C31 | C4 | 175.2° | 55.0° |
| H221 | C21 | C31 | H3 | 68.2° | 65.1° |
| H221 | C21 | C11 | S1 | 126.5° | 60.0° |
| N2 | C31 | C4 | H3 | 118.4° | 120.0° |
| C31 | N2 | HN2 | C | 180.0° | 180.0° |
| N2 | C31 | C4 | C51 | 65.9° | 65.0° |
| N2 | C31 | C4 | H41 | 54.1° | 55.0° |
| N2 | C31 | C4 | H42 | 174.2° | 175.0° |
| C4 | C31 | N2 | HN2 | 57.7° | 95.0° |
| C31 | C4 | C51 | H41 | 120.0° | 120.1° |
| C31 | C4 | C51 | H42 | 120.0° | 120.0° |
| C31 | C4 | H41 | H42 | 118.8° | 120.0° |
| C31 | C4 | C51 | C1' | 176.0° | 180.0° |
| C31 | C4 | C51 | H511 | 64.0° | 60.0° |
| C31 | C4 | C51 | H521 | 56.0° | 60.0° |
| C4 | C31 | N2 | C | 122.3° | 85.0° |
| H3 | C31 | N2 | HN2 | 174.7° | 145.0° |
| H3 | C31 | C4 | C51 | 52.5° | 55.0° |
| H3 | C31 | C4 | H41 | 172.5° | 175.0° |
| H3 | C31 | C4 | H42 | 67.5° | 65.0° |
| H3 | C31 | N2 | C | 5.3° | 35.0° |
| C51 | C4 | H41 | H42 | 118.7° | 119.9° |
| C4 | C51 | C1' | H511 | 120.0° | 120.0° |
| C4 | C51 | C1' | H521 | 120.0° | 120.0° |
| C4 | C51 | H511 | H521 | 118.7° | 120.0° |
| C4 | C51 | C1' | C2' | 103.7° | 90.0° |
| C4 | C51 | C1' | C6' | 72.2° | 90.2° |
| H41 | C4 | C51 | C1' | 56.0° | 59.9° |
| H41 | C4 | C51 | H511 | 176.0° | 179.9° |
| H41 | C4 | C51 | H521 | 64.0° | 60.1° |
| H42 | C4 | C51 | C1' | 64.0° | 60.0° |
| H42 | C4 | C51 | H511 | 56.0° | 60.0° |
| H42 | C4 | C51 | H521 | 176.0° | 180.0° |
| C1' | C51 | H511 | H521 | 118.8° | 120.0° |
| C51 | C1' | C2' | C6' | 176.0° | 179.8° |
| C51 | C1' | C2' | C3' | 175.3° | 180.0° |
| C51 | C1' | C2' | H2' | 4.7° | 0.0° |
| C51 | C1' | C6' | C5' | 175.2° | 179.8° |
| C51 | C1' | C6' | H6' | 4.8° | 0.1° |
| H511 | C51 | C1' | C2' | 136.3° | 30.0° |
| H511 | C51 | C1' | C6' | 47.8° | 149.8° |
| H521 | C51 | C1' | C2' | 16.3° | 150.0° |
| H521 | C51 | C1' | C6' | 167.8° | 29.8° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.2° | 0.0° |
| C1' | C2' | C3' | H3' | 179.8° | 179.9° |
| C2' | C1' | C6' | C5' | 0.8° | 0.5° |
| C2' | C1' | C6' | H6' | 179.2° | 179.7° |
| C6' | C1' | C2' | C3' | 0.7° | 0.2° |
| C6' | C1' | C2' | H2' | 179.3° | 179.8° |
| C1' | C6' | C5' | C4' | 0.4° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.8° |
| C1' | C6' | C5' | H5' | 179.6° | 179.8° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.2° | 0.0° |
| C2' | C3' | C4' | H4' | 179.8° | 179.9° |
| H2' | C2' | C3' | C4' | 179.7° | 180.0° |
| H2' | C2' | C3' | H3' | 0.2° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 179.9° |
| C3' | C4' | C5' | C6' | 0.1° | 0.2° |
| C3' | C4' | C5' | H5' | 179.9° | 180.0° |
| H3' | C3' | C4' | C5' | 179.8° | 179.9° |
| H3' | C3' | C4' | H4' | 0.2° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 179.6° | 179.7° |
| H4' | C4' | C5' | C6' | 179.9° | 179.8° |
| H4' | C4' | C5' | H5' | 0.1° | 0.1° |
| H5' | C5' | C6' | H6' | 0.3° | 0.0° |
| C22 | C12 | C61 | H1 | 180.0° | 179.7° |
| C12 | C22 | C32 | H2 | 180.0° | 180.0° |
| C12 | C22 | C32 | C41 | 0.9° | 0.0° |
| C12 | C22 | C32 | H33 | 179.2° | 180.0° |
| C22 | C12 | C61 | C52 | 0.0° | 0.0° |
| C22 | C12 | C61 | H6 | 180.0° | 180.0° |
| C61 | C12 | C22 | C32 | 0.5° | 0.0° |
| C61 | C12 | C22 | H2 | 179.5° | 180.0° |
| C12 | C61 | C52 | C41 | 0.3° | 0.0° |
| C12 | C61 | C52 | H6 | 180.0° | 180.0° |
| C12 | C61 | C52 | H5 | 179.7° | 180.0° |
| H1 | C12 | C22 | C32 | 179.5° | 179.7° |
| H1 | C12 | C22 | H2 | 0.5° | 0.4° |
| H1 | C12 | C61 | C52 | 180.0° | 179.7° |
| H1 | C12 | C61 | H6 | 0.0° | 0.3° |
| C22 | C32 | C41 | H33 | 180.0° | 180.0° |
| C22 | C32 | C41 | S1 | 160.9° | 180.0° |
| C22 | C32 | C41 | C52 | 0.6° | 0.0° |
| H2 | C22 | C32 | C41 | 179.1° | 180.0° |
| H2 | C22 | C32 | H33 | 0.8° | 0.0° |
| C32 | C41 | S1 | C52 | 159.7° | 180.0° |
| C32 | C41 | S1 | O11 | 59.1° | 26.1° |
| C32 | C41 | S1 | O2 | 56.6° | 153.9° |
| C32 | C41 | C52 | C61 | 0.0° | 0.0° |
| C32 | C41 | C52 | H5 | 179.9° | 180.0° |
| C32 | C41 | S1 | C11 | 173.6° | 90.0° |
| H33 | C32 | C41 | S1 | 19.2° | 0.1° |
| H33 | C32 | C41 | C52 | 179.4° | 180.0° |
| C41 | S1 | O11 | O2 | 111.2° | 116.8° |
| C41 | S1 | O11 | C11 | 117.6° | 111.8° |
| C41 | S1 | O2 | C11 | 111.8° | 111.8° |
| S1 | C41 | C52 | C61 | 160.6° | 180.0° |
| S1 | C41 | C52 | H5 | 19.4° | 0.0° |
| C52 | C41 | S1 | O11 | 100.6° | 153.9° |
| C52 | C41 | S1 | O2 | 143.7° | 26.1° |
| C41 | C52 | C61 | H5 | 180.0° | 180.0° |
| C41 | C52 | C61 | H6 | 179.7° | 180.0° |
| C52 | C41 | S1 | C11 | 26.7° | 90.0° |
| O11 | S1 | O2 | C11 | 135.2° | 131.5° |
| H5 | C52 | C61 | H6 | 0.2° | 0.0° |
