31F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | S | doub | 1.42Å | 1.42Å | |
| OAD | S | doub | 1.42Å | 1.44Å | |
| CAE | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | S | sing | 1.76Å | 1.63Å | |
| CAJ | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAH | doub | 1.40Å | 1.42Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAH | CAK | sing | 1.48Å | 1.48Å | |
| CAK | N1 | sing | 1.37Å | 1.36Å | |
| CAK | N | doub | 1.31Å | 1.35Å | |
| CAT | CAS | sing | 1.40Å | 1.40Å | Aromatic |
| CAT | CAO | doub | 1.41Å | 1.45Å | Aromatic |
| CAT | N | sing | 1.35Å | 1.35Å | |
| CAS | CAR | doub | 1.37Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.39Å | 1.41Å | Aromatic |
| CAQ | CAP | doub | 1.38Å | 1.41Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.41Å | Aromatic |
| CAO | CAM | sing | 1.47Å | 1.49Å | |
| CAM | N1 | sing | 1.35Å | 1.35Å | |
| CAM | OAN | doub | 1.22Å | 1.25Å | |
| N10 | S | sing | 1.66Å | 1.60Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | S | OAD | 110.2° | 123.1° |
| OAB | S | CAE | 111.2° | 106.4° |
| OAB | S | N10 | 109.4° | 106.4° |
| OAD | S | CAE | 111.2° | 106.4° |
| OAD | S | N10 | 104.3° | 106.4° |
| CAJ | CAE | CAF | 118.6° | 120.3° |
| CAJ | CAE | S | 119.9° | 119.9° |
| CAE | CAJ | CAI | 120.7° | 120.2° |
| CAE | CAJ | HAJ | 119.6° | 119.9° |
| CAF | CAE | S | 121.4° | 119.9° |
| CAE | CAF | CAG | 121.8° | 120.2° |
| CAE | CAF | HAF | 119.1° | 119.9° |
| CAE | S | N10 | 110.3° | 107.2° |
| CAJ | CAI | CAH | 120.4° | 119.8° |
| CAI | CAJ | HAJ | 119.6° | 120.0° |
| CAJ | CAI | HAI | 119.8° | 120.1° |
| CAI | CAH | CAG | 119.0° | 119.7° |
| CAI | CAH | CAK | 119.8° | 120.2° |
| CAH | CAI | HAI | 119.8° | 120.1° |
| CAF | CAG | CAH | 119.2° | 119.8° |
| CAG | CAF | HAF | 119.1° | 120.0° |
| CAF | CAG | HAG | 120.4° | 120.0° |
| CAG | CAH | CAK | 120.8° | 120.1° |
| CAH | CAG | HAG | 120.4° | 120.1° |
| CAH | CAK | N1 | 121.4° | 118.5° |
| CAH | CAK | N | 116.6° | 118.5° |
| N1 | CAK | N | 121.8° | 123.0° |
| CAK | N1 | CAM | 121.8° | 120.4° |
| CAK | N1 | H1 | 119.1° | 119.8° |
| CAK | N | CAT | 122.0° | 121.7° |
| CAS | CAT | CAO | 119.0° | 119.2° |
| CAS | CAT | N | 121.5° | 121.6° |
| CAT | CAS | CAR | 119.7° | 119.8° |
| CAT | CAS | HAS | 120.1° | 120.1° |
| CAO | CAT | N | 119.5° | 119.2° |
| CAT | CAO | CAP | 120.2° | 119.9° |
| CAT | CAO | CAM | 116.2° | 118.2° |
| CAS | CAR | CAQ | 122.2° | 121.0° |
| CAR | CAS | HAS | 120.1° | 120.1° |
| CAS | CAR | HAR | 118.9° | 119.5° |
| CAR | CAQ | CAP | 119.3° | 120.6° |
| CAQ | CAR | HAR | 118.9° | 119.5° |
| CAR | CAQ | HAQ | 120.3° | 119.7° |
| CAQ | CAP | CAO | 119.5° | 119.4° |
| CAP | CAQ | HAQ | 120.3° | 119.7° |
| CAQ | CAP | HAP | 120.2° | 120.3° |
| CAP | CAO | CAM | 123.6° | 121.9° |
| CAO | CAP | HAP | 120.3° | 120.2° |
| CAO | CAM | N1 | 118.6° | 117.5° |
| CAO | CAM | OAN | 120.1° | 121.3° |
| N1 | CAM | OAN | 121.3° | 121.2° |
| CAM | N1 | H1 | 119.1° | 119.8° |
| S | N10 | H101 | 109.5° | 120.0° |
| S | N10 | H102 | 109.5° | 120.0° |
| H101 | N10 | H102 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | S | OAD | CAE | 123.8° | 123.0° |
| OAB | S | OAD | N10 | 117.3° | 122.9° |
| OAB | S | CAE | CAJ | 77.6° | 156.5° |
| OAB | S | CAE | CAF | 100.7° | 23.8° |
| OAB | S | CAE | N10 | 121.5° | 113.6° |
| OAB | S | N10 | H101 | 180.0° | 66.4° |
| OAB | S | N10 | H102 | 60.0° | 113.6° |
| OAD | S | CAE | CAJ | 159.2° | 23.5° |
| OAD | S | CAE | CAF | 22.6° | 156.8° |
| OAD | S | CAE | N10 | 115.2° | 113.5° |
| OAD | S | N10 | H101 | 62.1° | 66.5° |
| OAD | S | N10 | H102 | 177.9° | 113.5° |
| CAJ | CAE | CAF | S | 178.3° | 179.7° |
| CAE | CAJ | CAI | HAJ | 180.0° | 180.0° |
| CAE | CAJ | CAI | CAH | 3.9° | 0.0° |
| CAJ | CAE | CAF | CAG | 2.3° | 0.0° |
| CAJ | CAE | S | N10 | 44.0° | 90.0° |
| CAJ | CAE | CAF | HAF | 177.7° | 180.0° |
| CAE | CAJ | CAI | HAI | 176.1° | 179.9° |
| CAF | CAE | CAJ | CAI | 2.5° | 0.0° |
| CAE | CAF | CAG | HAF | 180.0° | 179.9° |
| CAE | CAF | CAG | CAH | 3.4° | 0.1° |
| CAF | CAE | S | N10 | 137.8° | 89.7° |
| CAF | CAE | CAJ | HAJ | 177.4° | 180.0° |
| CAE | CAF | CAG | HAG | 176.6° | 180.0° |
| S | CAE | CAJ | CAI | 179.2° | 179.7° |
| S | CAE | CAF | CAG | 179.4° | 179.8° |
| S | CAE | CAJ | HAJ | 0.9° | 0.3° |
| S | CAE | CAF | HAF | 0.6° | 0.3° |
| CAE | S | N10 | H101 | 57.4° | 180.0° |
| CAE | S | N10 | H102 | 62.6° | 0.0° |
| CAJ | CAI | CAH | HAI | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAG | 4.9° | 0.0° |
| CAJ | CAI | CAH | CAK | 178.6° | 179.9° |
| CAI | CAH | CAG | CAF | 4.6° | 0.1° |
| CAI | CAH | CAG | CAK | 173.7° | 179.9° |
| CAI | CAH | CAK | N1 | 15.2° | 0.1° |
| CAI | CAH | CAK | N | 160.2° | 179.7° |
| CAH | CAI | CAJ | HAJ | 176.1° | 180.0° |
| CAI | CAH | CAG | HAG | 175.4° | 180.0° |
| CAF | CAG | CAH | HAG | 180.0° | 179.9° |
| CAF | CAG | CAH | CAK | 178.3° | 180.0° |
| CAG | CAH | CAK | N1 | 171.1° | 180.0° |
| CAG | CAH | CAK | N | 13.5° | 0.2° |
| CAH | CAG | CAF | HAF | 176.6° | 180.0° |
| CAG | CAH | CAI | HAI | 175.1° | 180.0° |
| CAH | CAK | N1 | N | 175.2° | 179.8° |
| CAH | CAK | N | CAT | 177.3° | 180.0° |
| CAH | CAK | N1 | CAM | 178.8° | 180.0° |
| CAK | CAH | CAI | HAI | 1.4° | 0.1° |
| CAK | CAH | CAG | HAG | 1.7° | 0.1° |
| CAH | CAK | N1 | H1 | 1.2° | 0.1° |
| N1 | CAK | N | CAT | 1.9° | 0.2° |
| CAK | N1 | CAM | CAO | 4.8° | 0.0° |
| CAK | N1 | CAM | H1 | 180.0° | 180.0° |
| CAK | N1 | CAM | OAN | 177.8° | 179.8° |
| CAK | N | CAT | CAS | 179.4° | 180.0° |
| CAK | N | CAT | CAO | 1.7° | 0.0° |
| N | CAK | N1 | CAM | 3.6° | 0.2° |
| N | CAK | N1 | H1 | 176.4° | 179.7° |
| CAS | CAT | CAO | N | 179.0° | 180.0° |
| CAT | CAS | CAR | HAS | 180.0° | 179.9° |
| CAT | CAS | CAR | CAQ | 0.1° | 0.0° |
| CAS | CAT | CAO | CAP | 0.1° | 0.0° |
| CAS | CAT | CAO | CAM | 178.2° | 179.8° |
| CAT | CAS | CAR | HAR | 179.9° | 180.0° |
| CAO | CAT | CAS | CAR | 0.1° | 0.0° |
| CAT | CAO | CAP | CAQ | 0.4° | 0.0° |
| CAT | CAO | CAP | CAM | 178.2° | 179.7° |
| CAT | CAO | CAM | N1 | 4.3° | 0.3° |
| CAT | CAO | CAM | OAN | 178.3° | 180.0° |
| CAO | CAT | CAS | HAS | 179.9° | 179.9° |
| CAT | CAO | CAP | HAP | 179.6° | 179.9° |
| N | CAT | CAS | CAR | 179.1° | 180.0° |
| N | CAT | CAO | CAP | 179.0° | 180.0° |
| N | CAT | CAO | CAM | 2.8° | 0.2° |
| N | CAT | CAS | HAS | 0.9° | 0.0° |
| CAS | CAR | CAQ | HAR | 180.0° | 180.0° |
| CAS | CAR | CAQ | CAP | 0.2° | 0.0° |
| CAS | CAR | CAQ | HAQ | 179.8° | 180.0° |
| CAR | CAQ | CAP | HAQ | 180.0° | 179.9° |
| CAR | CAQ | CAP | CAO | 0.4° | 0.0° |
| CAQ | CAR | CAS | HAS | 179.9° | 179.9° |
| CAR | CAQ | CAP | HAP | 179.6° | 180.0° |
| CAQ | CAP | CAO | HAP | 180.0° | 179.9° |
| CAQ | CAP | CAO | CAM | 177.8° | 179.7° |
| CAP | CAQ | CAR | HAR | 179.8° | 180.0° |
| CAP | CAO | CAM | N1 | 177.5° | 180.0° |
| CAP | CAO | CAM | OAN | 0.1° | 0.3° |
| CAO | CAP | CAQ | HAQ | 179.6° | 180.0° |
| CAO | CAM | N1 | OAN | 177.4° | 179.7° |
| CAO | CAM | N1 | H1 | 175.2° | 180.0° |
| CAM | CAO | CAP | HAP | 2.2° | 0.2° |
| OAN | CAM | N1 | H1 | 2.2° | 0.3° |
| S | N10 | H101 | H102 | 120.0° | 180.0° |
| HAJ | CAJ | CAI | HAI | 3.9° | 0.1° |
| HAF | CAF | CAG | HAG | 3.4° | 0.0° |
| HAS | CAS | CAR | HAR | 0.1° | 0.1° |
| HAR | CAR | CAQ | HAQ | 0.2° | 0.0° |
| HAQ | CAQ | CAP | HAP | 0.4° | 0.1° |
