0ZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.44Å | |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | BR1 | sing | 1.89Å | 1.93Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | C7 | sing | 1.43Å | 1.46Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C1 | CH3 | sing | 1.51Å | 1.52Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | CH3 | sing | 1.51Å | 1.52Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| CH3 | H1 | sing | 1.09Å | 1.10Å | |
| CH3 | H2 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C8 | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.24Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| CB | CG1 | sing | 1.53Å | 1.50Å | |
| CB | CG2 | sing | 1.53Å | 1.51Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CG1 | HG11 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CG1 | HG13 | sing | 1.09Å | 1.10Å | |
| CG2 | HG21 | sing | 1.09Å | 1.10Å | |
| CG2 | HG22 | sing | 1.09Å | 1.10Å | |
| CG2 | HG23 | sing | 1.09Å | 1.10Å | |
| N1 | CA1 | sing | 1.46Å | 1.46Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| CA1 | C9 | sing | 1.53Å | 1.55Å | |
| CA1 | CB1 | sing | 1.53Å | 1.53Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | sing | 1.43Å | 1.44Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| CB1 | CG | sing | 1.51Å | 1.50Å | |
| CB1 | HB2 | sing | 1.09Å | 1.10Å | |
| CB1 | HB3 | sing | 1.09Å | 1.10Å | |
| CG | OD1 | doub | 1.21Å | 1.24Å | |
| CG | OD2 | sing | 1.34Å | 1.23Å | |
| OD2 | HD2 | sing | 0.97Å | 0.95Å | |
| C11 | S2 | sing | 1.81Å | 1.79Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| S2 | C31 | sing | 1.81Å | 1.77Å | |
| C31 | C41 | sing | 1.51Å | 1.50Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C41 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C91 | sing | 1.38Å | 1.39Å | Aromatic |
| C51 | C61 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C61 | C71 | doub | 1.38Å | 1.39Å | Aromatic |
| C61 | H61 | sing | 1.08Å | 1.08Å | |
| C71 | C81 | sing | 1.38Å | 1.39Å | Aromatic |
| C71 | H7 | sing | 1.08Å | 1.08Å | |
| C81 | C91 | doub | 1.38Å | 1.39Å | Aromatic |
| C81 | H8 | sing | 1.08Å | 1.08Å | |
| C91 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H80 | sing | 1.09Å | 1.10Å | |
| O3 | H81 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O1 | 119.8° | 120.1° |
| C3 | C2 | C1 | 118.6° | 119.9° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| O1 | C2 | C1 | 121.4° | 120.1° |
| C2 | O1 | C7 | 121.5° | 117.0° |
| C2 | C1 | C6 | 119.7° | 120.0° |
| C2 | C1 | CH3 | 119.4° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.1° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H4 | 119.5° | 119.9° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C6 | 118.3° | 120.1° |
| C4 | C5 | BR1 | 120.7° | 119.9° |
| C6 | C5 | BR1 | 120.8° | 119.9° |
| C5 | C6 | C1 | 121.2° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C6 | C1 | CH3 | 120.9° | 120.0° |
| O1 | C7 | H71 | 109.5° | 109.5° |
| O1 | C7 | H72 | 109.5° | 109.5° |
| O1 | C7 | H73 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| C1 | CH3 | C | 114.0° | 109.4° |
| C1 | CH3 | H1 | 108.0° | 109.5° |
| C1 | CH3 | H2 | 108.0° | 109.5° |
| O | C | CH3 | 119.7° | 120.0° |
| O | C | N | 122.6° | 120.0° |
| CH3 | C | N | 117.6° | 120.0° |
| C | CH3 | H1 | 108.0° | 109.5° |
| C | CH3 | H2 | 108.0° | 109.4° |
| C | N | CA | 122.7° | 120.0° |
| C | N | H | 118.6° | 120.0° |
| H1 | CH3 | H2 | 110.9° | 109.5° |
| CA | N | H | 118.7° | 120.0° |
| N | CA | C8 | 115.8° | 109.5° |
| N | CA | CB | 110.5° | 109.4° |
| N | CA | HA | 103.4° | 109.5° |
| C8 | CA | CB | 106.4° | 109.5° |
| C8 | CA | HA | 107.7° | 109.5° |
| CA | C8 | O2 | 121.1° | 120.0° |
| CA | C8 | N1 | 115.8° | 120.0° |
| CB | CA | HA | 113.2° | 109.5° |
| CA | CB | CG1 | 110.5° | 109.5° |
| CA | CB | CG2 | 109.5° | 109.5° |
| CA | CB | HB | 109.2° | 109.4° |
| O2 | C8 | N1 | 123.1° | 120.0° |
| C8 | N1 | CA1 | 122.5° | 120.0° |
| C8 | N1 | H5 | 118.8° | 120.0° |
| CG1 | CB | CG2 | 110.6° | 109.5° |
| CG1 | CB | HB | 108.0° | 109.5° |
| CB | CG1 | HG11 | 109.5° | 109.4° |
| CB | CG1 | HG12 | 109.4° | 109.5° |
| CB | CG1 | HG13 | 109.4° | 109.4° |
| CG2 | CB | HB | 109.1° | 109.5° |
| CB | CG2 | HG21 | 109.5° | 109.5° |
| CB | CG2 | HG22 | 109.4° | 109.4° |
| CB | CG2 | HG23 | 109.4° | 109.4° |
| HG11 | CG1 | HG12 | 109.4° | 109.5° |
| HG11 | CG1 | HG13 | 109.5° | 109.5° |
| HG12 | CG1 | HG13 | 109.5° | 109.5° |
| HG21 | CG2 | HG22 | 109.4° | 109.5° |
| HG21 | CG2 | HG23 | 109.5° | 109.5° |
| HG22 | CG2 | HG23 | 109.5° | 109.5° |
| CA1 | N1 | H5 | 118.8° | 120.0° |
| N1 | CA1 | C9 | 110.6° | 109.5° |
| N1 | CA1 | CB1 | 110.2° | 109.5° |
| N1 | CA1 | HA1 | 108.4° | 109.5° |
| C9 | CA1 | CB1 | 110.1° | 109.5° |
| C9 | CA1 | HA1 | 108.5° | 109.5° |
| CA1 | C9 | O3 | 108.3° | 109.5° |
| CA1 | C9 | C11 | 108.0° | 109.5° |
| CA1 | C9 | H80 | 110.7° | 109.5° |
| CB1 | CA1 | HA1 | 108.9° | 109.4° |
| CA1 | CB1 | CG | 112.4° | 109.5° |
| CA1 | CB1 | HB2 | 108.5° | 109.4° |
| CA1 | CB1 | HB3 | 108.5° | 109.5° |
| O3 | C9 | C11 | 107.9° | 109.4° |
| O3 | C9 | H80 | 110.8° | 109.4° |
| C9 | O3 | H81 | 109.5° | 114.0° |
| C9 | C11 | S2 | 112.8° | 109.5° |
| C9 | C11 | H11 | 108.4° | 109.5° |
| C9 | C11 | H12 | 108.4° | 109.5° |
| C11 | C9 | H80 | 111.0° | 109.5° |
| CG | CB1 | HB2 | 108.5° | 109.5° |
| CG | CB1 | HB3 | 108.5° | 109.5° |
| CB1 | CG | OD1 | 118.9° | 120.0° |
| CB1 | CG | OD2 | 118.5° | 120.0° |
| HB2 | CB1 | HB3 | 110.4° | 109.5° |
| OD1 | CG | OD2 | 122.6° | 120.0° |
| CG | OD2 | HD2 | 109.5° | 117.0° |
| S2 | C11 | H11 | 108.4° | 109.5° |
| S2 | C11 | H12 | 108.4° | 109.5° |
| C11 | S2 | C31 | 101.2° | 103.0° |
| H11 | C11 | H12 | 110.6° | 109.5° |
| S2 | C31 | C41 | 112.5° | 109.5° |
| S2 | C31 | H31 | 108.5° | 109.5° |
| S2 | C31 | H32 | 108.5° | 109.5° |
| C41 | C31 | H31 | 108.5° | 109.4° |
| C41 | C31 | H32 | 108.5° | 109.5° |
| C31 | C41 | C51 | 120.3° | 120.0° |
| C31 | C41 | C91 | 121.1° | 120.0° |
| H31 | C31 | H32 | 110.4° | 109.5° |
| C51 | C41 | C91 | 118.6° | 120.0° |
| C41 | C51 | C61 | 121.1° | 120.0° |
| C41 | C51 | H51 | 119.5° | 120.0° |
| C41 | C91 | C81 | 120.7° | 120.0° |
| C41 | C91 | H9 | 119.6° | 120.0° |
| C61 | C51 | H51 | 119.5° | 120.0° |
| C51 | C61 | C71 | 119.5° | 120.0° |
| C51 | C61 | H61 | 120.2° | 120.0° |
| C71 | C61 | H61 | 120.3° | 120.0° |
| C61 | C71 | C81 | 119.7° | 120.0° |
| C61 | C71 | H7 | 120.1° | 120.0° |
| C81 | C71 | H7 | 120.1° | 120.0° |
| C71 | C81 | C91 | 120.4° | 120.0° |
| C71 | C81 | H8 | 119.8° | 120.0° |
| C91 | C81 | H8 | 119.8° | 120.0° |
| C81 | C91 | H9 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O1 | C1 | 174.6° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.5° |
| C3 | C2 | O1 | C7 | 115.2° | 0.0° |
| C3 | C2 | C1 | CH3 | 179.2° | 180.0° |
| O1 | C2 | C3 | C4 | 173.6° | 180.0° |
| O1 | C2 | C3 | H3 | 6.4° | 0.0° |
| O1 | C2 | C1 | C6 | 173.6° | 179.8° |
| C2 | O1 | C7 | H71 | 180.0° | 180.0° |
| C2 | O1 | C7 | H72 | 60.0° | 60.0° |
| C2 | O1 | C7 | H73 | 60.0° | 60.0° |
| O1 | C2 | C1 | CH3 | 4.5° | 0.3° |
| C1 | C2 | C3 | C4 | 1.1° | 0.3° |
| C1 | C2 | C3 | H3 | 178.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | CH3 | 178.1° | 179.5° |
| C2 | C1 | C6 | H6 | 179.8° | 179.8° |
| C1 | C2 | O1 | C7 | 70.2° | 179.7° |
| C2 | C1 | CH3 | C | 92.1° | 85.0° |
| C2 | C1 | CH3 | H1 | 27.8° | 155.0° |
| C2 | C1 | CH3 | H2 | 147.9° | 34.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | BR1 | 175.4° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | BR1 | 176.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.3° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | BR1 | 4.6° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | CH3 | 178.3° | 180.0° |
| BR1 | C5 | C6 | C1 | 175.3° | 179.8° |
| BR1 | C5 | C6 | H6 | 4.7° | 0.0° |
| C6 | C1 | CH3 | C | 85.9° | 95.5° |
| C6 | C1 | CH3 | H1 | 154.1° | 24.5° |
| C6 | C1 | CH3 | H2 | 34.1° | 144.5° |
| H6 | C6 | C1 | CH3 | 1.7° | 0.3° |
| O1 | C7 | H71 | H72 | 120.0° | 120.0° |
| O1 | C7 | H71 | H73 | 120.0° | 120.0° |
| O1 | C7 | H72 | H73 | 120.0° | 120.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| C1 | CH3 | C | O | 75.0° | 0.0° |
| C1 | CH3 | C | H1 | 120.0° | 120.0° |
| C1 | CH3 | C | H2 | 120.0° | 120.0° |
| C1 | CH3 | C | N | 105.4° | 180.0° |
| C1 | CH3 | H1 | H2 | 118.2° | 120.1° |
| O | C | CH3 | N | 179.7° | 180.0° |
| O | C | CH3 | H1 | 165.1° | 120.0° |
| O | C | CH3 | H2 | 45.0° | 120.0° |
| O | C | N | CA | 1.6° | 0.0° |
| O | C | N | H | 178.4° | 179.9° |
| C | CH3 | H1 | H2 | 118.2° | 120.0° |
| CH3 | C | N | CA | 178.7° | 180.0° |
| CH3 | C | N | H | 1.3° | 0.0° |
| N | C | CH3 | H1 | 14.6° | 60.0° |
| N | C | CH3 | H2 | 134.7° | 60.0° |
| C | N | CA | H | 180.0° | 180.0° |
| C | N | CA | C8 | 113.8° | 155.0° |
| C | N | CA | CB | 125.1° | 85.0° |
| C | N | CA | HA | 3.7° | 34.9° |
| N | CA | C8 | CB | 123.2° | 120.0° |
| N | CA | C8 | HA | 115.1° | 120.0° |
| N | CA | CB | HA | 115.4° | 120.0° |
| N | CA | C8 | O2 | 17.9° | 18.4° |
| N | CA | C8 | N1 | 162.7° | 161.6° |
| N | CA | CB | CG1 | 63.6° | 65.7° |
| N | CA | CB | CG2 | 58.4° | 54.3° |
| N | CA | CB | HB | 177.7° | 174.3° |
| H | N | CA | C8 | 66.2° | 25.0° |
| H | N | CA | CB | 54.9° | 95.0° |
| H | N | CA | HA | 176.3° | 145.1° |
| C8 | CA | CB | HA | 118.1° | 120.1° |
| CA | C8 | O2 | N1 | 179.3° | 179.9° |
| C8 | CA | CB | CG1 | 169.9° | 174.3° |
| C8 | CA | CB | CG2 | 68.1° | 65.7° |
| C8 | CA | CB | HB | 51.2° | 54.3° |
| CA | C8 | N1 | CA1 | 178.2° | 176.8° |
| CA | C8 | N1 | H5 | 1.9° | 3.2° |
| CB | CA | C8 | O2 | 105.3° | 101.6° |
| CB | CA | C8 | N1 | 74.1° | 78.4° |
| CA | CB | CG1 | CG2 | 121.3° | 120.0° |
| CA | CB | CG1 | HB | 119.4° | 120.0° |
| CA | CB | CG2 | HB | 119.4° | 120.0° |
| CA | CB | CG1 | HG11 | 180.0° | 66.3° |
| CA | CB | CG1 | HG12 | 60.0° | 173.7° |
| CA | CB | CG1 | HG13 | 60.0° | 53.7° |
| CA | CB | CG2 | HG21 | 180.0° | 60.0° |
| CA | CB | CG2 | HG22 | 60.0° | 180.0° |
| CA | CB | CG2 | HG23 | 60.0° | 60.0° |
| HA | CA | C8 | O2 | 133.0° | 138.4° |
| HA | CA | C8 | N1 | 47.6° | 41.6° |
| HA | CA | CB | CG1 | 51.8° | 54.2° |
| HA | CA | CB | CG2 | 173.8° | 174.2° |
| HA | CA | CB | HB | 66.9° | 65.8° |
| O2 | C8 | N1 | CA1 | 1.2° | 3.3° |
| O2 | C8 | N1 | H5 | 178.8° | 176.7° |
| C8 | N1 | CA1 | H5 | 180.0° | 180.0° |
| C8 | N1 | CA1 | C9 | 106.9° | 137.2° |
| C8 | N1 | CA1 | CB1 | 131.2° | 102.8° |
| C8 | N1 | CA1 | HA1 | 12.0° | 17.2° |
| CG1 | CB | CG2 | HB | 118.7° | 120.0° |
| CB | CG1 | HG11 | HG12 | 120.0° | 120.0° |
| CB | CG1 | HG11 | HG13 | 120.0° | 119.9° |
| CB | CG1 | HG12 | HG13 | 120.0° | 120.0° |
| CG1 | CB | CG2 | HG21 | 58.1° | 180.0° |
| CG1 | CB | CG2 | HG22 | 61.9° | 60.0° |
| CG1 | CB | CG2 | HG23 | 178.1° | 60.0° |
| CG2 | CB | CG1 | HG11 | 58.7° | 53.7° |
| CG2 | CB | CG1 | HG12 | 178.6° | 66.3° |
| CG2 | CB | CG1 | HG13 | 61.3° | 173.7° |
| CB | CG2 | HG21 | HG22 | 120.0° | 120.0° |
| CB | CG2 | HG21 | HG23 | 120.0° | 120.0° |
| CB | CG2 | HG22 | HG23 | 120.0° | 120.0° |
| HB | CB | CG1 | HG11 | 60.6° | 173.7° |
| HB | CB | CG1 | HG12 | 59.4° | 53.7° |
| HB | CB | CG1 | HG13 | 179.4° | 66.3° |
| HB | CB | CG2 | HG21 | 60.6° | 60.0° |
| HB | CB | CG2 | HG22 | 179.4° | 60.0° |
| HB | CB | CG2 | HG23 | 59.4° | 180.0° |
| HG11 | CG1 | HG12 | HG13 | 120.0° | 120.0° |
| HG21 | CG2 | HG22 | HG23 | 120.0° | 120.0° |
| N1 | CA1 | C9 | CB1 | 122.1° | 120.0° |
| N1 | CA1 | C9 | HA1 | 118.8° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 118.8° | 120.0° |
| N1 | CA1 | C9 | O3 | 172.3° | 65.0° |
| N1 | CA1 | C9 | C11 | 71.1° | 175.0° |
| N1 | CA1 | CB1 | CG | 84.7° | 65.2° |
| N1 | CA1 | CB1 | HB2 | 35.3° | 54.8° |
| N1 | CA1 | CB1 | HB3 | 155.3° | 174.8° |
| N1 | CA1 | C9 | H80 | 50.7° | 55.0° |
| H5 | N1 | CA1 | C9 | 73.2° | 42.8° |
| H5 | N1 | CA1 | CB1 | 48.8° | 77.2° |
| H5 | N1 | CA1 | HA1 | 168.0° | 162.8° |
| C9 | CA1 | CB1 | HA1 | 118.9° | 120.0° |
| CA1 | C9 | O3 | C11 | 116.7° | 120.0° |
| CA1 | C9 | O3 | H80 | 121.5° | 120.0° |
| CA1 | C9 | C11 | H80 | 121.5° | 120.1° |
| C9 | CA1 | CB1 | CG | 153.0° | 174.8° |
| C9 | CA1 | CB1 | HB2 | 87.0° | 65.2° |
| C9 | CA1 | CB1 | HB3 | 33.0° | 54.8° |
| CA1 | C9 | C11 | S2 | 171.2° | 175.0° |
| CA1 | C9 | C11 | H11 | 51.2° | 55.0° |
| CA1 | C9 | C11 | H12 | 68.8° | 65.0° |
| CA1 | C9 | O3 | H81 | 180.0° | 60.0° |
| CB1 | CA1 | C9 | O3 | 50.3° | 55.0° |
| CB1 | CA1 | C9 | C11 | 166.9° | 65.0° |
| CA1 | CB1 | CG | HB2 | 120.0° | 120.0° |
| CA1 | CB1 | CG | HB3 | 120.0° | 120.0° |
| CA1 | CB1 | HB2 | HB3 | 118.8° | 120.0° |
| CA1 | CB1 | CG | OD1 | 96.2° | 7.5° |
| CA1 | CB1 | CG | OD2 | 83.2° | 172.5° |
| CB1 | CA1 | C9 | H80 | 71.4° | 175.0° |
| HA1 | CA1 | C9 | O3 | 68.9° | 174.9° |
| HA1 | CA1 | C9 | C11 | 47.7° | 55.0° |
| HA1 | CA1 | CB1 | CG | 34.1° | 54.8° |
| HA1 | CA1 | CB1 | HB2 | 154.1° | 174.8° |
| HA1 | CA1 | CB1 | HB3 | 85.9° | 65.2° |
| HA1 | CA1 | C9 | H80 | 169.5° | 65.1° |
| O3 | C9 | C11 | H80 | 121.6° | 119.9° |
| O3 | C9 | C11 | S2 | 72.0° | 65.0° |
| O3 | C9 | C11 | H11 | 168.1° | 175.0° |
| O3 | C9 | C11 | H12 | 48.1° | 55.0° |
| C9 | C11 | S2 | H11 | 120.0° | 120.0° |
| C9 | C11 | S2 | H12 | 120.0° | 120.0° |
| C9 | C11 | H11 | H12 | 118.6° | 120.0° |
| C9 | C11 | S2 | C31 | 65.0° | 180.0° |
| C11 | C9 | O3 | H81 | 63.3° | 60.0° |
| CG | CB1 | HB2 | HB3 | 118.8° | 120.0° |
| CB1 | CG | OD1 | OD2 | 179.3° | 180.0° |
| CB1 | CG | OD2 | HD2 | 179.3° | 179.9° |
| HB2 | CB1 | CG | OD1 | 143.9° | 127.5° |
| HB2 | CB1 | CG | OD2 | 36.8° | 52.5° |
| HB3 | CB1 | CG | OD1 | 23.8° | 112.5° |
| HB3 | CB1 | CG | OD2 | 156.9° | 67.5° |
| OD1 | CG | OD2 | HD2 | 0.0° | 0.1° |
| S2 | C11 | H11 | H12 | 118.6° | 120.0° |
| C11 | S2 | C31 | C41 | 151.1° | 179.9° |
| C11 | S2 | C31 | H31 | 31.1° | 60.0° |
| C11 | S2 | C31 | H32 | 88.9° | 60.0° |
| S2 | C11 | C9 | H80 | 49.7° | 55.0° |
| H11 | C11 | S2 | C31 | 175.0° | 60.0° |
| H11 | C11 | C9 | H80 | 70.3° | 65.1° |
| H12 | C11 | S2 | C31 | 55.0° | 60.0° |
| H12 | C11 | C9 | H80 | 169.7° | 175.0° |
| S2 | C31 | C41 | H31 | 120.0° | 120.0° |
| S2 | C31 | C41 | H32 | 120.0° | 120.1° |
| S2 | C31 | H31 | H32 | 118.8° | 120.0° |
| S2 | C31 | C41 | C51 | 177.2° | 90.0° |
| S2 | C31 | C41 | C91 | 1.3° | 90.3° |
| C41 | C31 | H31 | H32 | 118.8° | 120.0° |
| C31 | C41 | C51 | C91 | 178.5° | 179.7° |
| C31 | C41 | C51 | C61 | 178.2° | 180.0° |
| C31 | C41 | C51 | H51 | 1.8° | 0.0° |
| C31 | C41 | C91 | C81 | 178.2° | 179.8° |
| C31 | C41 | C91 | H9 | 1.8° | 0.0° |
| H31 | C31 | C41 | C51 | 62.8° | 30.0° |
| H31 | C31 | C41 | C91 | 118.7° | 149.7° |
| H32 | C31 | C41 | C51 | 57.2° | 150.0° |
| H32 | C31 | C41 | C91 | 121.3° | 29.7° |
| C41 | C51 | C61 | H51 | 180.0° | 180.0° |
| C41 | C51 | C61 | C71 | 0.2° | 0.0° |
| C41 | C51 | C61 | H61 | 179.8° | 180.0° |
| C51 | C41 | C91 | C81 | 0.3° | 0.5° |
| C51 | C41 | C91 | H9 | 179.6° | 179.7° |
| C91 | C41 | C51 | C61 | 0.4° | 0.3° |
| C91 | C41 | C51 | H51 | 179.6° | 179.7° |
| C41 | C91 | C81 | C71 | 0.1° | 0.5° |
| C41 | C91 | C81 | H9 | 180.0° | 179.7° |
| C41 | C91 | C81 | H8 | 179.9° | 179.7° |
| C51 | C61 | C71 | H61 | 180.0° | 180.0° |
| C51 | C61 | C71 | C81 | 0.1° | 0.0° |
| C51 | C61 | C71 | H7 | 179.9° | 180.0° |
| H51 | C51 | C61 | C71 | 179.8° | 180.0° |
| H51 | C51 | C61 | H61 | 0.2° | 0.0° |
| C61 | C71 | C81 | H7 | 180.0° | 180.0° |
| C61 | C71 | C81 | C91 | 0.1° | 0.2° |
| C61 | C71 | C81 | H8 | 179.9° | 180.0° |
| H61 | C61 | C71 | C81 | 179.9° | 180.0° |
| H61 | C61 | C71 | H7 | 0.1° | 0.0° |
| C71 | C81 | C91 | H8 | 180.0° | 179.8° |
| C71 | C81 | C91 | H9 | 179.9° | 179.8° |
| H7 | C71 | C81 | C91 | 179.9° | 179.8° |
| H7 | C71 | C81 | H8 | 0.1° | 0.0° |
| H8 | C81 | C91 | H9 | 0.1° | 0.0° |
| H80 | C9 | O3 | H81 | 58.5° | 180.0° |
