WAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.48Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.48Å | Aromatic |
| C1 | N20 | sing | 1.39Å | 1.38Å | |
| C2 | CF2 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | C10 | sing | 1.47Å | 1.48Å | |
| CF2 | CH | doub | 1.38Å | 1.45Å | Aromatic |
| CF2 | HF2 | sing | 1.08Å | 1.08Å | |
| CH | CF1 | sing | 1.39Å | 1.45Å | Aromatic |
| CH | HH | sing | 1.08Å | 1.08Å | |
| CF1 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| CF1 | HF1 | sing | 1.08Å | 1.08Å | |
| C6 | CE | sing | 1.51Å | 1.51Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C10 | N12 | sing | 1.35Å | 1.34Å | |
| N12 | O13 | sing | 1.42Å | 1.40Å | |
| N12 | H14 | sing | 0.97Å | 1.00Å | |
| O13 | H15 | sing | 0.97Å | 0.96Å | |
| CE | HE1 | sing | 1.09Å | 1.09Å | |
| CE | HE2 | sing | 1.09Å | 1.09Å | |
| CE | HE3 | sing | 1.09Å | 1.09Å | |
| N20 | S21 | sing | 1.66Å | 1.67Å | |
| N20 | CD | sing | 1.46Å | 1.47Å | |
| S21 | C35 | sing | 1.76Å | 1.78Å | |
| S21 | O50 | doub | 1.42Å | 1.43Å | |
| S21 | O51 | doub | 1.42Å | 1.44Å | |
| CD | C27 | sing | 1.51Å | 1.50Å | |
| CD | HD1 | sing | 1.09Å | 1.09Å | |
| CD | HD2 | sing | 1.09Å | 1.09Å | |
| CK | CM | doub | 1.38Å | 1.43Å | Aromatic |
| CK | CI | sing | 1.39Å | 1.44Å | Aromatic |
| CK | HK | sing | 1.08Å | 1.08Å | |
| CM | N25 | sing | 1.32Å | 1.40Å | Aromatic |
| CM | HL | sing | 1.08Å | 1.08Å | |
| N25 | CJ | doub | 1.32Å | 1.40Å | Aromatic |
| CJ | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| CJ | HJ | sing | 1.08Å | 1.08Å | |
| C27 | CI | doub | 1.39Å | 1.45Å | Aromatic |
| CI | HI | sing | 1.08Å | 1.08Å | |
| C35 | CC1 | doub | 1.38Å | 1.45Å | Aromatic |
| C35 | CC2 | sing | 1.38Å | 1.45Å | Aromatic |
| CC1 | CB1 | sing | 1.38Å | 1.45Å | Aromatic |
| CC1 | HC1 | sing | 1.08Å | 1.08Å | |
| CB1 | C38 | doub | 1.39Å | 1.46Å | Aromatic |
| CB1 | HB1 | sing | 1.08Å | 1.08Å | |
| C38 | CB2 | sing | 1.39Å | 1.49Å | Aromatic |
| C38 | O45 | sing | 1.36Å | 1.44Å | |
| CB2 | CC2 | doub | 1.38Å | 1.45Å | Aromatic |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CC2 | HC2 | sing | 1.08Å | 1.08Å | |
| O45 | CA | sing | 1.43Å | 1.44Å | |
| CA | HA1 | sing | 1.09Å | 1.09Å | |
| CA | HA2 | sing | 1.09Å | 1.09Å | |
| CA | HA3 | sing | 1.09Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 119.7° |
| C2 | C1 | N20 | 122.3° | 120.2° |
| C1 | C2 | CF2 | 118.9° | 119.6° |
| C1 | C2 | C10 | 126.3° | 120.2° |
| C6 | C1 | N20 | 118.1° | 120.2° |
| C1 | C6 | CF1 | 119.7° | 120.0° |
| C1 | C6 | CE | 122.7° | 120.0° |
| C1 | N20 | S21 | 119.4° | 120.0° |
| C1 | N20 | CD | 118.6° | 120.0° |
| CF2 | C2 | C10 | 114.8° | 120.2° |
| C2 | CF2 | CH | 121.3° | 119.9° |
| C2 | CF2 | HF2 | 119.9° | 120.0° |
| C2 | C10 | O11 | 121.5° | 120.0° |
| C2 | C10 | N12 | 120.0° | 120.0° |
| CH | CF2 | HF2 | 118.7° | 120.1° |
| CF2 | CH | CF1 | 119.7° | 120.4° |
| CF2 | CH | HH | 119.8° | 119.8° |
| CF1 | CH | HH | 120.4° | 119.8° |
| CH | CF1 | C6 | 120.8° | 120.4° |
| CH | CF1 | HF1 | 118.9° | 119.8° |
| C6 | CF1 | HF1 | 120.3° | 119.8° |
| CF1 | C6 | CE | 117.7° | 120.0° |
| C6 | CE | HE1 | 111.5° | 109.4° |
| C6 | CE | HE2 | 111.2° | 109.5° |
| C6 | CE | HE3 | 111.4° | 109.4° |
| O11 | C10 | N12 | 117.5° | 120.0° |
| C10 | N12 | O13 | 116.9° | 120.0° |
| C10 | N12 | H14 | 120.9° | 120.0° |
| O13 | N12 | H14 | 122.2° | 119.9° |
| N12 | O13 | H15 | 109.1° | 106.8° |
| HE1 | CE | HE2 | 107.5° | 109.5° |
| HE1 | CE | HE3 | 107.6° | 109.5° |
| HE2 | CE | HE3 | 107.5° | 109.5° |
| S21 | N20 | CD | 121.9° | 120.0° |
| N20 | S21 | C35 | 109.9° | 107.4° |
| N20 | S21 | O50 | 107.0° | 105.8° |
| N20 | S21 | O51 | 108.5° | 105.7° |
| N20 | CD | C27 | 114.9° | 109.5° |
| N20 | CD | HD1 | 107.5° | 109.5° |
| N20 | CD | HD2 | 107.5° | 109.5° |
| C35 | S21 | O50 | 106.7° | 105.8° |
| C35 | S21 | O51 | 106.3° | 105.8° |
| S21 | C35 | CC1 | 119.7° | 120.0° |
| S21 | C35 | CC2 | 119.8° | 119.9° |
| O50 | S21 | O51 | 118.3° | 125.4° |
| C27 | CD | HD1 | 109.3° | 109.4° |
| C27 | CD | HD2 | 109.4° | 109.5° |
| CD | C27 | CJ | 120.7° | 120.4° |
| CD | C27 | CI | 122.2° | 120.5° |
| HD1 | CD | HD2 | 108.0° | 109.5° |
| CM | CK | CI | 117.9° | 119.2° |
| CM | CK | HK | 121.4° | 120.4° |
| CK | CM | N25 | 122.0° | 120.8° |
| CK | CM | HL | 118.9° | 119.6° |
| CI | CK | HK | 120.7° | 120.4° |
| CK | CI | C27 | 120.9° | 118.4° |
| CK | CI | HI | 119.2° | 120.8° |
| N25 | CM | HL | 119.1° | 119.6° |
| CM | N25 | CJ | 119.4° | 121.7° |
| N25 | CJ | C27 | 122.8° | 120.8° |
| N25 | CJ | HJ | 120.0° | 119.6° |
| C27 | CJ | HJ | 117.3° | 119.6° |
| CJ | C27 | CI | 117.1° | 119.1° |
| C27 | CI | HI | 119.9° | 120.7° |
| CC1 | C35 | CC2 | 120.5° | 120.1° |
| C35 | CC1 | CB1 | 120.0° | 120.1° |
| C35 | CC1 | HC1 | 119.1° | 119.9° |
| C35 | CC2 | CB2 | 119.8° | 120.0° |
| C35 | CC2 | HC2 | 119.3° | 120.0° |
| CB1 | CC1 | HC1 | 120.8° | 120.0° |
| CC1 | CB1 | C38 | 121.1° | 120.0° |
| CC1 | CB1 | HB1 | 118.5° | 120.1° |
| C38 | CB1 | HB1 | 120.4° | 120.0° |
| CB1 | C38 | CB2 | 117.8° | 119.8° |
| CB1 | C38 | O45 | 117.7° | 120.0° |
| CB2 | C38 | O45 | 124.4° | 120.1° |
| C38 | CB2 | CC2 | 120.7° | 120.0° |
| C38 | CB2 | HB2 | 120.7° | 120.0° |
| C38 | O45 | CA | 122.9° | 106.8° |
| CC2 | CB2 | HB2 | 118.6° | 120.0° |
| CB2 | CC2 | HC2 | 120.9° | 120.0° |
| O45 | CA | HA1 | 110.5° | 109.5° |
| O45 | CA | HA2 | 110.5° | 109.5° |
| O45 | CA | HA3 | 110.7° | 109.5° |
| HA1 | CA | HA2 | 108.2° | 109.5° |
| HA1 | CA | HA3 | 108.4° | 109.5° |
| HA2 | CA | HA3 | 108.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N20 | 179.9° | 179.7° |
| C1 | C2 | CF2 | C10 | 179.9° | 179.4° |
| C1 | C2 | CF2 | CH | 0.1° | 0.6° |
| C1 | C2 | CF2 | HF2 | 180.0° | 179.6° |
| C2 | C1 | C6 | CF1 | 0.1° | 0.3° |
| C2 | C1 | C6 | CE | 180.0° | 179.7° |
| C1 | C2 | C10 | O11 | 75.7° | 0.6° |
| C1 | C2 | C10 | N12 | 92.6° | 179.5° |
| C2 | C1 | N20 | S21 | 97.9° | 89.7° |
| C2 | C1 | N20 | CD | 85.4° | 90.3° |
| C6 | C1 | C2 | CF2 | 0.1° | 0.6° |
| C6 | C1 | C2 | C10 | 180.0° | 180.0° |
| C1 | C6 | CF1 | CH | 0.1° | 0.0° |
| C1 | C6 | CF1 | CE | 180.0° | 180.0° |
| C1 | C6 | CF1 | HF1 | 180.0° | 180.0° |
| C1 | C6 | CE | HE1 | 4.5° | 90.0° |
| C1 | C6 | CE | HE2 | 115.4° | 150.0° |
| C1 | C6 | CE | HE3 | 124.7° | 30.0° |
| C6 | C1 | N20 | S21 | 82.3° | 90.0° |
| C6 | C1 | N20 | CD | 94.5° | 90.0° |
| N20 | C1 | C2 | CF2 | 179.9° | 179.7° |
| N20 | C1 | C2 | C10 | 0.1° | 0.3° |
| N20 | C1 | C6 | CF1 | 179.9° | 180.0° |
| N20 | C1 | C6 | CE | 0.1° | 0.0° |
| C1 | N20 | S21 | CD | 176.6° | 180.0° |
| C1 | N20 | S21 | C35 | 139.6° | 90.0° |
| C1 | N20 | S21 | O50 | 104.8° | 157.4° |
| C1 | N20 | S21 | O51 | 23.8° | 22.6° |
| C1 | N20 | CD | C27 | 93.5° | 89.9° |
| C1 | N20 | CD | HD1 | 144.7° | 30.0° |
| C1 | N20 | CD | HD2 | 28.6° | 150.0° |
| C2 | CF2 | CH | HF2 | 179.9° | 179.8° |
| C2 | CF2 | CH | CF1 | 0.1° | 0.2° |
| C2 | CF2 | CH | HH | 180.0° | 179.7° |
| CF2 | C2 | C10 | O11 | 104.4° | 180.0° |
| CF2 | C2 | C10 | N12 | 87.4° | 0.1° |
| C10 | C2 | CF2 | CH | 180.0° | 180.0° |
| C10 | C2 | CF2 | HF2 | 0.0° | 0.2° |
| C2 | C10 | O11 | N12 | 168.5° | 179.9° |
| C2 | C10 | N12 | O13 | 168.7° | 180.0° |
| C2 | C10 | N12 | H14 | 11.3° | 0.1° |
| CF2 | CH | CF1 | HH | 180.0° | 180.0° |
| CF2 | CH | CF1 | C6 | 0.0° | 0.1° |
| CF2 | CH | CF1 | HF1 | 180.0° | 180.0° |
| HF2 | CF2 | CH | CF1 | 180.0° | 180.0° |
| HF2 | CF2 | CH | HH | 0.0° | 0.1° |
| CH | CF1 | C6 | HF1 | 180.0° | 179.9° |
| CH | CF1 | C6 | CE | 180.0° | 180.0° |
| HH | CH | CF1 | C6 | 180.0° | 180.0° |
| HH | CH | CF1 | HF1 | 0.0° | 0.0° |
| CF1 | C6 | CE | HE1 | 175.4° | 90.0° |
| CF1 | C6 | CE | HE2 | 64.6° | 30.0° |
| CF1 | C6 | CE | HE3 | 55.3° | 150.0° |
| HF1 | CF1 | C6 | CE | 0.0° | 0.1° |
| C6 | CE | HE1 | HE2 | 122.1° | 120.0° |
| C6 | CE | HE1 | HE3 | 122.4° | 119.9° |
| C6 | CE | HE2 | HE3 | 122.2° | 119.9° |
| O11 | C10 | N12 | O13 | 0.0° | 0.1° |
| O11 | C10 | N12 | H14 | 179.9° | 180.0° |
| C10 | N12 | O13 | H14 | 180.0° | 179.9° |
| C10 | N12 | O13 | H15 | 101.9° | 180.0° |
| H14 | N12 | O13 | H15 | 78.0° | 0.0° |
| HE1 | CE | HE2 | HE3 | 115.6° | 120.1° |
| N20 | S21 | C35 | O50 | 115.7° | 112.6° |
| N20 | S21 | C35 | O51 | 117.2° | 112.5° |
| N20 | S21 | O50 | O51 | 122.8° | 123.1° |
| S21 | N20 | CD | C27 | 83.2° | 90.0° |
| S21 | N20 | CD | HD1 | 38.7° | 150.0° |
| S21 | N20 | CD | HD2 | 154.8° | 30.0° |
| N20 | S21 | C35 | CC1 | 95.2° | 90.0° |
| N20 | S21 | C35 | CC2 | 84.7° | 90.1° |
| CD | N20 | S21 | C35 | 43.7° | 90.0° |
| CD | N20 | S21 | O50 | 71.8° | 22.6° |
| CD | N20 | S21 | O51 | 159.5° | 157.4° |
| N20 | CD | C27 | HD1 | 120.9° | 120.0° |
| N20 | CD | C27 | HD2 | 121.0° | 120.0° |
| N20 | CD | HD1 | HD2 | 115.8° | 120.0° |
| N20 | CD | C27 | CJ | 95.2° | 90.3° |
| N20 | CD | C27 | CI | 84.8° | 90.0° |
| C35 | S21 | O50 | O51 | 119.6° | 123.2° |
| S21 | C35 | CC1 | CC2 | 179.9° | 179.9° |
| S21 | C35 | CC1 | CB1 | 179.8° | 180.0° |
| S21 | C35 | CC1 | HC1 | 0.1° | 0.0° |
| S21 | C35 | CC2 | CB2 | 179.9° | 179.7° |
| S21 | C35 | CC2 | HC2 | 0.1° | 0.0° |
| O50 | S21 | C35 | CC1 | 149.1° | 157.4° |
| O50 | S21 | C35 | CC2 | 31.0° | 22.5° |
| O51 | S21 | C35 | CC1 | 22.0° | 22.5° |
| O51 | S21 | C35 | CC2 | 158.1° | 157.4° |
| C27 | CD | HD1 | HD2 | 119.0° | 120.0° |
| CD | C27 | CI | CK | 179.9° | 180.0° |
| CD | C27 | CJ | N25 | 180.0° | 179.7° |
| CD | C27 | CJ | CI | 180.0° | 179.7° |
| CD | C27 | CJ | HJ | 0.1° | 0.3° |
| CD | C27 | CI | HI | 0.0° | 0.1° |
| HD1 | CD | C27 | CJ | 143.9° | 149.7° |
| HD1 | CD | C27 | CI | 36.0° | 30.0° |
| HD2 | CD | C27 | CJ | 25.8° | 29.7° |
| HD2 | CD | C27 | CI | 154.1° | 150.0° |
| CM | CK | CI | HK | 180.0° | 180.0° |
| CK | CM | N25 | HL | 180.0° | 179.9° |
| CK | CM | N25 | CJ | 0.0° | 0.4° |
| CM | CK | CI | C27 | 0.0° | 0.1° |
| CM | CK | CI | HI | 180.0° | 180.0° |
| CI | CK | CM | N25 | 0.0° | 0.1° |
| CI | CK | CM | HL | 180.0° | 180.0° |
| CK | CI | C27 | CJ | 0.0° | 0.4° |
| CK | CI | C27 | HI | 179.9° | 179.9° |
| HK | CK | CM | N25 | 180.0° | 180.0° |
| HK | CK | CM | HL | 0.1° | 0.1° |
| HK | CK | CI | C27 | 179.9° | 180.0° |
| HK | CK | CI | HI | 0.0° | 0.0° |
| CM | N25 | CJ | C27 | 0.1° | 0.6° |
| CM | N25 | CJ | HJ | 180.0° | 180.0° |
| HL | CM | N25 | CJ | 180.0° | 179.8° |
| N25 | CJ | C27 | HJ | 179.9° | 179.4° |
| N25 | CJ | C27 | CI | 0.0° | 0.6° |
| CJ | C27 | CI | HI | 180.0° | 179.7° |
| HJ | CJ | C27 | CI | 179.9° | 180.0° |
| C35 | CC1 | CB1 | HC1 | 179.9° | 180.0° |
| C35 | CC1 | CB1 | C38 | 0.1° | 0.0° |
| C35 | CC1 | CB1 | HB1 | 180.0° | 179.9° |
| CC1 | C35 | CC2 | CB2 | 0.0° | 0.4° |
| CC1 | C35 | CC2 | HC2 | 180.0° | 179.9° |
| CC2 | C35 | CC1 | CB1 | 0.1° | 0.1° |
| CC2 | C35 | CC1 | HC1 | 180.0° | 179.9° |
| C35 | CC2 | CB2 | C38 | 0.0° | 0.6° |
| C35 | CC2 | CB2 | HC2 | 180.0° | 179.7° |
| C35 | CC2 | CB2 | HB2 | 180.0° | 180.0° |
| CC1 | CB1 | C38 | HB1 | 179.9° | 179.9° |
| CC1 | CB1 | C38 | CB2 | 0.0° | 0.2° |
| CC1 | CB1 | C38 | O45 | 180.0° | 180.0° |
| HC1 | CC1 | CB1 | C38 | 180.0° | 180.0° |
| HC1 | CC1 | CB1 | HB1 | 0.1° | 0.1° |
| CB1 | C38 | CB2 | O45 | 179.9° | 179.8° |
| CB1 | C38 | CB2 | CC2 | 0.0° | 0.5° |
| CB1 | C38 | CB2 | HB2 | 180.0° | 179.9° |
| CB1 | C38 | O45 | CA | 179.9° | 180.0° |
| HB1 | CB1 | C38 | CB2 | 180.0° | 179.8° |
| HB1 | CB1 | C38 | O45 | 0.1° | 0.0° |
| C38 | CB2 | CC2 | HB2 | 180.0° | 179.4° |
| C38 | CB2 | CC2 | HC2 | 180.0° | 179.7° |
| CB2 | C38 | O45 | CA | 0.1° | 0.2° |
| O45 | C38 | CB2 | CC2 | 180.0° | 179.7° |
| O45 | C38 | CB2 | HB2 | 0.0° | 0.3° |
| C38 | O45 | CA | HA1 | 179.9° | 180.0° |
| C38 | O45 | CA | HA2 | 60.3° | 60.0° |
| C38 | O45 | CA | HA3 | 59.8° | 59.9° |
| HB2 | CB2 | CC2 | HC2 | 0.0° | 0.3° |
| O45 | CA | HA1 | HA2 | 121.2° | 120.0° |
| O45 | CA | HA1 | HA3 | 121.5° | 120.0° |
| O45 | CA | HA2 | HA3 | 121.5° | 120.0° |
| HA1 | CA | HA2 | HA3 | 117.3° | 120.0° |
