3S3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | CAS | sing | 1.53Å | 1.54Å | |
| CAS | CAT | sing | 1.53Å | 1.49Å | |
| CAS | CAR | sing | 1.49Å | 1.42Å | |
| OAX | CAV | doub | 1.21Å | 1.26Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | SAU | sing | 1.82Å | 1.76Å | |
| CAB | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| SAU | CB | sing | 1.82Å | 1.81Å | |
| CAV | CAR | sing | 1.48Å | 1.39Å | |
| CAV | OAW | sing | 1.35Å | 1.25Å | |
| CAR | NAQ | doub | 1.25Å | 1.36Å | |
| CAA | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| NAQ | CB | sing | 1.46Å | 1.48Å | |
| CAF | CAG | sing | 1.51Å | 1.41Å | |
| OXT | C | doub | 1.21Å | 1.26Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| C | O | sing | 1.34Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| N | CA | sing | 1.46Å | 1.46Å | |
| N | CAI | sing | 1.35Å | 1.33Å | |
| CAG | CAI | sing | 1.51Å | 1.55Å | |
| CAG | NAH | sing | 1.47Å | 1.46Å | |
| CAI | OAK | doub | 1.21Å | 1.23Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| NAH | HBP | sing | 1.01Å | 1.00Å | |
| NAH | HAH | sing | 1.01Å | 1.00Å | |
| NAH | HBO | sing | 1.01Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CAT | HBL | sing | 1.09Å | 1.10Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAY | HBN | sing | 1.09Å | 1.10Å | |
| CAY | HBM | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| OAW | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAY | CAS | CAT | 109.0° | 109.0° |
| CAY | CAS | CAR | 113.3° | 109.1° |
| CAY | CAS | HAS | 106.6° | 109.0° |
| CAS | CAY | HBN | 109.5° | 109.4° |
| CAS | CAY | HBM | 109.5° | 109.4° |
| CAS | CAY | HAY | 109.4° | 109.4° |
| CAT | CAS | CAR | 112.2° | 111.7° |
| CAS | CAT | SAU | 100.5° | 107.8° |
| CAS | CAT | HBL | 111.7° | 109.8° |
| CAS | CAT | HAT | 111.6° | 109.8° |
| CAT | CAS | HAS | 107.3° | 109.0° |
| CAS | CAR | CAV | 116.3° | 114.8° |
| CAS | CAR | NAQ | 126.3° | 130.5° |
| CAR | CAS | HAS | 108.1° | 109.0° |
| OAX | CAV | CAR | 121.3° | 120.0° |
| OAX | CAV | OAW | 120.9° | 120.0° |
| CAB | CAC | CAD | 119.6° | 120.0° |
| CAC | CAB | CAA | 119.5° | 120.0° |
| CAC | CAB | HAB | 120.3° | 120.0° |
| CAB | CAC | HAC | 120.2° | 120.0° |
| CAC | CAD | CAE | 120.8° | 120.0° |
| CAD | CAC | HAC | 120.2° | 120.0° |
| CAC | CAD | HAD | 119.6° | 120.0° |
| CAT | SAU | CB | 96.7° | 101.1° |
| SAU | CAT | HBL | 111.6° | 109.8° |
| SAU | CAT | HAT | 111.7° | 109.8° |
| CAB | CAA | CAF | 121.4° | 119.9° |
| CAB | CAA | HAA | 119.3° | 120.0° |
| CAA | CAB | HAB | 120.2° | 120.0° |
| CAD | CAE | CAF | 119.8° | 120.0° |
| CAE | CAD | HAD | 119.6° | 120.0° |
| CAD | CAE | HAE | 120.1° | 120.0° |
| SAU | CB | NAQ | 105.6° | 109.3° |
| SAU | CB | CA | 112.3° | 109.5° |
| SAU | CB | HB | 106.3° | 109.5° |
| CAR | CAV | OAW | 117.8° | 120.1° |
| CAV | CAR | NAQ | 117.2° | 114.7° |
| CAV | OAW | H2 | 109.5° | 117.1° |
| CAR | NAQ | CB | 124.5° | 128.2° |
| CAA | CAF | CAE | 118.8° | 120.1° |
| CAA | CAF | CAG | 118.1° | 119.9° |
| CAF | CAA | HAA | 119.3° | 120.1° |
| CAE | CAF | CAG | 123.0° | 120.0° |
| CAF | CAE | HAE | 120.1° | 120.0° |
| NAQ | CB | CA | 113.1° | 109.5° |
| NAQ | CB | HB | 110.1° | 109.5° |
| CAF | CAG | CAI | 113.1° | 109.5° |
| CAF | CAG | NAH | 109.0° | 109.5° |
| CAF | CAG | HAG | 109.0° | 109.5° |
| OXT | C | O | 125.1° | 120.0° |
| OXT | C | CA | 118.8° | 120.0° |
| CB | CA | C | 110.9° | 109.5° |
| CB | CA | N | 109.5° | 109.5° |
| CB | CA | HA | 109.6° | 109.5° |
| CA | CB | HB | 109.3° | 109.5° |
| O | C | CA | 116.1° | 120.0° |
| C | O | H1 | 109.5° | 117.0° |
| C | CA | N | 106.5° | 109.5° |
| C | CA | HA | 109.6° | 109.4° |
| CA | N | CAI | 125.7° | 120.0° |
| CA | N | H | 117.2° | 120.0° |
| N | CA | HA | 110.7° | 109.4° |
| N | CAI | CAG | 112.8° | 120.0° |
| N | CAI | OAK | 124.3° | 120.0° |
| CAI | N | H | 117.2° | 120.0° |
| CAI | CAG | NAH | 110.1° | 109.4° |
| CAG | CAI | OAK | 122.9° | 120.0° |
| CAI | CAG | HAG | 107.3° | 109.4° |
| NAH | CAG | HAG | 108.3° | 109.4° |
| CAG | NAH | HBP | 109.5° | 109.5° |
| CAG | NAH | HAH | 109.5° | 109.4° |
| CAG | NAH | HBO | 109.5° | 109.4° |
| HBP | NAH | HAH | 109.5° | 109.5° |
| HBP | NAH | HBO | 109.5° | 109.5° |
| HAH | NAH | HBO | 109.5° | 109.5° |
| HBL | CAT | HAT | 109.5° | 109.8° |
| HBN | CAY | HBM | 109.5° | 109.5° |
| HBN | CAY | HAY | 109.5° | 109.5° |
| HBM | CAY | HAY | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAY | CAS | CAT | CAR | 126.3° | 120.6° |
| CAY | CAS | CAT | HAS | 115.1° | 118.9° |
| CAY | CAS | CAR | HAS | 117.9° | 118.9° |
| CAY | CAS | CAT | SAU | 63.8° | 71.9° |
| CAY | CAS | CAR | CAV | 84.4° | 78.0° |
| CAY | CAS | CAR | NAQ | 100.3° | 101.9° |
| CAY | CAS | CAT | HBL | 54.7° | 168.5° |
| CAY | CAS | CAT | HAT | 177.6° | 47.7° |
| CAS | CAY | HBN | HBM | 120.0° | 119.9° |
| CAS | CAY | HBN | HAY | 120.0° | 120.0° |
| CAS | CAY | HBM | HAY | 120.0° | 120.0° |
| CAT | CAS | CAR | HAS | 118.1° | 120.5° |
| CAS | CAT | SAU | HBL | 118.5° | 119.6° |
| CAS | CAT | SAU | HAT | 118.5° | 119.6° |
| CAS | CAT | SAU | CB | 77.2° | 60.4° |
| CAT | CAS | CAR | CAV | 151.6° | 161.4° |
| CAT | CAS | CAR | NAQ | 23.7° | 18.7° |
| CAS | CAT | HBL | HAT | 124.2° | 120.8° |
| CAT | CAS | CAY | HBN | 180.0° | 60.0° |
| CAT | CAS | CAY | HBM | 60.0° | 180.0° |
| CAT | CAS | CAY | HAY | 60.0° | 60.0° |
| CAS | CAR | CAV | OAX | 57.6° | 0.1° |
| CAR | CAS | CAT | SAU | 62.5° | 48.7° |
| CAS | CAR | CAV | NAQ | 175.8° | 179.9° |
| CAS | CAR | CAV | OAW | 120.6° | 180.0° |
| CAS | CAR | NAQ | CB | 1.4° | 1.5° |
| CAR | CAS | CAT | HBL | 179.0° | 70.9° |
| CAR | CAS | CAT | HAT | 56.1° | 168.3° |
| CAR | CAS | CAY | HBN | 54.3° | 62.3° |
| CAR | CAS | CAY | HBM | 174.3° | 57.7° |
| CAR | CAS | CAY | HAY | 65.7° | 177.7° |
| OAX | CAV | CAR | OAW | 178.2° | 179.9° |
| OAX | CAV | CAR | NAQ | 126.6° | 180.0° |
| OAX | CAV | OAW | H2 | 0.0° | 0.1° |
| CAB | CAC | CAD | HAC | 180.0° | 180.0° |
| CAC | CAB | CAA | HAB | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 0.3° | 0.3° |
| CAC | CAB | CAA | CAF | 0.2° | 0.0° |
| CAC | CAB | CAA | HAA | 179.8° | 180.0° |
| CAB | CAC | CAD | HAD | 179.7° | 180.0° |
| CAD | CAC | CAB | CAA | 0.5° | 0.0° |
| CAC | CAD | CAE | HAD | 180.0° | 179.7° |
| CAC | CAD | CAE | CAF | 0.1° | 0.6° |
| CAD | CAC | CAB | HAB | 179.6° | 179.9° |
| CAC | CAD | CAE | HAE | 179.9° | 180.0° |
| CAT | SAU | CB | NAQ | 56.4° | 44.1° |
| CAT | SAU | CB | CA | 179.9° | 164.1° |
| CAT | SAU | CB | HB | 60.5° | 75.8° |
| SAU | CAT | HBL | HAT | 124.2° | 120.8° |
| SAU | CAT | CAS | HAS | 179.0° | 169.3° |
| CAB | CAA | CAF | HAA | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.2° | 0.3° |
| CAB | CAA | CAF | CAG | 179.7° | 180.0° |
| CAA | CAB | CAC | HAC | 179.5° | 179.9° |
| CAD | CAE | CAF | CAA | 0.4° | 0.6° |
| CAD | CAE | CAF | HAE | 180.0° | 179.4° |
| CAD | CAE | CAF | CAG | 179.8° | 179.7° |
| CAE | CAD | CAC | HAC | 179.7° | 179.7° |
| SAU | CB | NAQ | CAR | 22.7° | 18.6° |
| SAU | CB | NAQ | CA | 123.2° | 120.0° |
| SAU | CB | NAQ | HB | 114.3° | 119.9° |
| SAU | CB | CA | HB | 117.7° | 120.1° |
| SAU | CB | CA | C | 81.4° | 65.1° |
| SAU | CB | CA | N | 35.9° | 174.9° |
| SAU | CB | CA | HA | 157.5° | 54.9° |
| CB | SAU | CAT | HBL | 164.2° | 59.3° |
| CB | SAU | CAT | HAT | 41.3° | 179.9° |
| CAV | CAR | NAQ | CB | 173.9° | 178.6° |
| CAV | CAR | CAS | HAS | 33.5° | 40.9° |
| CAR | CAV | OAW | H2 | 178.2° | 180.0° |
| OAW | CAV | CAR | NAQ | 55.2° | 0.1° |
| CAR | NAQ | CB | CA | 145.8° | 138.6° |
| CAR | NAQ | CB | HB | 91.6° | 101.3° |
| NAQ | CAR | CAS | HAS | 141.8° | 139.2° |
| CAA | CAF | CAE | CAG | 179.4° | 179.8° |
| CAA | CAF | CAG | CAI | 166.2° | 100.0° |
| CAA | CAF | CAG | NAH | 71.0° | 140.0° |
| CAA | CAF | CAG | HAG | 47.0° | 20.0° |
| CAF | CAA | CAB | HAB | 179.8° | 180.0° |
| CAA | CAF | CAE | HAE | 179.6° | 180.0° |
| CAE | CAF | CAG | CAI | 13.2° | 79.7° |
| CAE | CAF | CAG | NAH | 109.6° | 40.3° |
| CAE | CAF | CAG | HAG | 132.4° | 160.3° |
| CAE | CAF | CAA | HAA | 179.8° | 179.7° |
| CAF | CAE | CAD | HAD | 179.9° | 179.7° |
| NAQ | CB | CA | HB | 123.0° | 120.1° |
| NAQ | CB | CA | C | 37.9° | 175.1° |
| NAQ | CB | CA | N | 155.2° | 55.0° |
| NAQ | CB | CA | HA | 83.2° | 65.0° |
| CAF | CAG | CAI | N | 79.0° | 80.3° |
| CAF | CAG | CAI | NAH | 122.2° | 120.0° |
| CAF | CAG | CAI | HAG | 120.2° | 120.0° |
| CAF | CAG | NAH | HAG | 118.4° | 120.1° |
| CAF | CAG | CAI | OAK | 100.5° | 100.0° |
| CAG | CAF | CAA | HAA | 0.3° | 0.0° |
| CAG | CAF | CAE | HAE | 0.2° | 0.3° |
| CAF | CAG | NAH | HBP | 180.0° | 180.0° |
| CAF | CAG | NAH | HAH | 60.0° | 60.0° |
| CAF | CAG | NAH | HBO | 60.0° | 60.0° |
| OXT | C | CA | CB | 117.6° | 120.0° |
| OXT | C | O | CA | 179.4° | 180.0° |
| OXT | C | CA | N | 1.5° | 0.0° |
| OXT | C | CA | HA | 121.3° | 120.0° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| CB | CA | C | O | 63.0° | 60.0° |
| CB | CA | C | N | 119.1° | 120.1° |
| CB | CA | C | HA | 121.1° | 120.0° |
| CB | CA | N | HA | 121.0° | 120.0° |
| CB | CA | N | CAI | 95.4° | 155.0° |
| CB | CA | N | H | 84.6° | 25.0° |
| O | C | CA | N | 177.9° | 180.0° |
| O | C | CA | HA | 58.2° | 60.1° |
| C | CA | N | HA | 119.0° | 119.9° |
| C | CA | N | CAI | 144.6° | 85.0° |
| C | CA | N | H | 35.4° | 95.0° |
| CA | C | O | H1 | 179.4° | 180.0° |
| C | CA | CB | HB | 160.9° | 55.0° |
| CA | N | CAI | H | 180.0° | 180.0° |
| CA | N | CAI | CAG | 179.8° | 179.7° |
| CA | N | CAI | OAK | 0.3° | 0.0° |
| N | CA | CB | HB | 81.8° | 65.0° |
| N | CAI | CAG | OAK | 179.5° | 179.7° |
| N | CAI | CAG | NAH | 158.8° | 159.7° |
| N | CAI | CAG | HAG | 41.2° | 39.8° |
| CAI | N | CA | HA | 25.5° | 34.9° |
| CAI | CAG | NAH | HAG | 117.0° | 119.9° |
| CAI | CAG | NAH | HBP | 55.4° | 60.0° |
| CAI | CAG | NAH | HAH | 175.4° | 180.0° |
| CAI | CAG | NAH | HBO | 64.6° | 60.0° |
| CAG | CAI | N | H | 0.2° | 0.3° |
| NAH | CAG | CAI | OAK | 21.7° | 20.0° |
| CAG | NAH | HBP | HAH | 120.0° | 120.0° |
| CAG | NAH | HBP | HBO | 120.0° | 120.0° |
| CAG | NAH | HAH | HBO | 120.0° | 119.9° |
| OAK | CAI | CAG | HAG | 139.3° | 140.0° |
| OAK | CAI | N | H | 179.7° | 180.0° |
| HAG | CAG | NAH | HBP | 61.6° | 60.0° |
| HAG | CAG | NAH | HAH | 58.4° | 60.1° |
| HAG | CAG | NAH | HBO | 178.4° | 179.9° |
| HAA | CAA | CAB | HAB | 0.2° | 0.1° |
| HAB | CAB | CAC | HAC | 0.4° | 0.0° |
| HAC | CAC | CAD | HAD | 0.3° | 0.0° |
| HAD | CAD | CAE | HAE | 0.1° | 0.3° |
| HBP | NAH | HAH | HBO | 120.0° | 120.0° |
| H | N | CA | HA | 154.4° | 145.1° |
| HA | CA | CB | HB | 39.8° | 175.0° |
| HBL | CAT | CAS | HAS | 60.4° | 49.6° |
| HAT | CAT | CAS | HAS | 62.5° | 71.2° |
| HAS | CAS | CAY | HBN | 64.5° | 178.9° |
| HAS | CAS | CAY | HBM | 55.5° | 61.2° |
| HAS | CAS | CAY | HAY | 175.5° | 58.8° |
| HBN | CAY | HBM | HAY | 120.0° | 120.1° |
