3S0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NBC | CBB | sing | 1.35Å | 1.35Å | |
| OBD | CBB | doub | 1.22Å | 1.23Å | |
| CBB | OBA | sing | 1.35Å | 1.31Å | |
| OBA | CAZ | sing | 1.45Å | 1.41Å | |
| CAZ | CAT | sing | 1.53Å | 1.51Å | |
| CAU | CAT | sing | 1.53Å | 1.58Å | |
| CAU | SAV | sing | 1.82Å | 1.77Å | |
| CAT | CAS | sing | 1.49Å | 1.42Å | |
| OAY | CAW | doub | 1.21Å | 1.25Å | |
| SAV | CB | sing | 1.82Å | 1.84Å | |
| CAS | CAW | sing | 1.48Å | 1.40Å | |
| CAS | NAR | doub | 1.24Å | 1.33Å | |
| CAW | OAX | sing | 1.35Å | 1.28Å | |
| CAB | CAC | doub | 1.35Å | 1.34Å | Aromatic |
| CAB | OAA | sing | 1.34Å | 1.41Å | Aromatic |
| OXT | C | doub | 1.21Å | 1.26Å | |
| CAC | CAD | sing | 1.41Å | 1.34Å | Aromatic |
| OAA | CAE | sing | 1.35Å | 1.34Å | Aromatic |
| C | O | sing | 1.34Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| NAR | CB | sing | 1.46Å | 1.49Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CAD | CAE | doub | 1.36Å | 1.31Å | Aromatic |
| CAE | CAF | sing | 1.47Å | 1.31Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | CAJ | sing | 1.35Å | 1.33Å | |
| CAF | CAJ | sing | 1.48Å | 1.50Å | |
| CAF | NAG | doub | 1.30Å | 1.34Å | |
| CAJ | OAK | doub | 1.22Å | 1.22Å | |
| NAG | OAH | sing | 1.42Å | 1.53Å | |
| OAH | CAI | sing | 1.43Å | 1.39Å | |
| NBC | HBC | sing | 0.97Å | 1.00Å | |
| NBC | HKL | sing | 0.97Å | 1.00Å | |
| CAZ | HBM | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAT | H1 | sing | 1.09Å | 1.10Å | |
| OAX | H2 | sing | 0.97Å | 0.95Å | |
| CAU | HBL | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CAI | HAK | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAJ | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NBC | CBB | OBD | 118.0° | 120.0° |
| NBC | CBB | OBA | 119.6° | 120.0° |
| CBB | NBC | HBC | 120.0° | 120.0° |
| CBB | NBC | HKL | 120.0° | 119.9° |
| OBD | CBB | OBA | 122.4° | 120.0° |
| CBB | OBA | CAZ | 95.7° | 117.0° |
| OBA | CAZ | CAT | 102.3° | 109.5° |
| OBA | CAZ | HBM | 111.2° | 109.5° |
| OBA | CAZ | HAZ | 111.2° | 109.5° |
| CAZ | CAT | CAU | 109.1° | 109.0° |
| CAZ | CAT | CAS | 107.2° | 109.0° |
| CAT | CAZ | HBM | 111.2° | 109.5° |
| CAT | CAZ | HAZ | 111.2° | 109.5° |
| CAZ | CAT | H1 | 107.3° | 108.9° |
| CAT | CAU | SAV | 106.9° | 107.8° |
| CAU | CAT | CAS | 117.8° | 111.8° |
| CAU | CAT | H1 | 106.6° | 109.0° |
| CAT | CAU | HBL | 110.1° | 109.8° |
| CAT | CAU | HAU | 110.1° | 109.8° |
| CAU | SAV | CB | 101.6° | 101.1° |
| SAV | CAU | HBL | 110.1° | 109.8° |
| SAV | CAU | HAU | 110.1° | 109.8° |
| CAT | CAS | CAW | 120.8° | 114.8° |
| CAT | CAS | NAR | 123.6° | 130.5° |
| CAS | CAT | H1 | 108.5° | 109.1° |
| OAY | CAW | CAS | 119.8° | 120.0° |
| OAY | CAW | OAX | 121.0° | 120.1° |
| SAV | CB | NAR | 112.7° | 109.3° |
| SAV | CB | CA | 117.0° | 109.5° |
| SAV | CB | HB | 105.3° | 109.5° |
| CAW | CAS | NAR | 115.5° | 114.8° |
| CAS | CAW | OAX | 118.6° | 120.0° |
| CAS | NAR | CB | 127.3° | 128.2° |
| CAW | OAX | H2 | 109.5° | 117.0° |
| CAC | CAB | OAA | 106.8° | 108.7° |
| CAB | CAC | CAD | 109.6° | 107.1° |
| CAC | CAB | HAB | 126.6° | 125.7° |
| CAB | CAC | HAC | 125.2° | 126.4° |
| CAB | OAA | CAE | 104.5° | 109.3° |
| OAA | CAB | HAB | 126.6° | 125.6° |
| OXT | C | O | 125.3° | 120.0° |
| OXT | C | CA | 115.7° | 120.0° |
| CAC | CAD | CAE | 107.0° | 106.7° |
| CAC | CAD | HAD | 126.5° | 126.6° |
| CAD | CAC | HAC | 125.2° | 126.5° |
| OAA | CAE | CAD | 112.0° | 108.1° |
| OAA | CAE | CAF | 126.9° | 125.9° |
| O | C | CA | 118.9° | 120.0° |
| C | O | H3 | 109.5° | 117.0° |
| C | CA | CB | 115.5° | 109.5° |
| C | CA | N | 102.8° | 109.5° |
| C | CA | HA | 108.0° | 109.5° |
| NAR | CB | CA | 104.3° | 109.5° |
| NAR | CB | HB | 109.0° | 109.5° |
| CB | CA | N | 113.2° | 109.4° |
| CA | CB | HB | 108.4° | 109.5° |
| CB | CA | HA | 108.0° | 109.5° |
| CAD | CAE | CAF | 121.0° | 126.0° |
| CAE | CAD | HAD | 126.5° | 126.6° |
| CAE | CAF | CAJ | 121.2° | 120.0° |
| CAE | CAF | NAG | 120.0° | 120.0° |
| CA | N | CAJ | 121.4° | 120.0° |
| N | CA | HA | 108.9° | 109.4° |
| CA | N | H | 119.3° | 120.0° |
| N | CAJ | CAF | 115.3° | 120.1° |
| N | CAJ | OAK | 124.8° | 120.0° |
| CAJ | N | H | 119.3° | 120.0° |
| CAJ | CAF | NAG | 118.1° | 120.1° |
| CAF | CAJ | OAK | 120.0° | 120.0° |
| CAF | NAG | OAH | 112.6° | 120.0° |
| NAG | OAH | CAI | 114.0° | 114.0° |
| OAH | CAI | HAK | 109.5° | 109.5° |
| OAH | CAI | HAI | 109.5° | 109.5° |
| OAH | CAI | HAJ | 109.5° | 109.5° |
| HBC | NBC | HKL | 120.0° | 120.1° |
| HBM | CAZ | HAZ | 109.4° | 109.5° |
| HBL | CAU | HAU | 109.5° | 109.8° |
| HAK | CAI | HAI | 109.5° | 109.5° |
| HAK | CAI | HAJ | 109.5° | 109.5° |
| HAI | CAI | HAJ | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NBC | CBB | OBD | OBA | 178.4° | 179.7° |
| NBC | CBB | OBA | CAZ | 124.8° | 179.8° |
| CBB | NBC | HBC | HKL | 180.0° | 179.9° |
| OBD | CBB | OBA | CAZ | 56.8° | 0.0° |
| OBD | CBB | NBC | HBC | 0.0° | 0.0° |
| OBD | CBB | NBC | HKL | 180.0° | 179.9° |
| CBB | OBA | CAZ | CAT | 122.6° | 180.0° |
| OBA | CBB | NBC | HBC | 178.4° | 179.7° |
| OBA | CBB | NBC | HKL | 1.6° | 0.2° |
| CBB | OBA | CAZ | HBM | 118.5° | 60.0° |
| CBB | OBA | CAZ | HAZ | 3.8° | 60.0° |
| OBA | CAZ | CAT | HBM | 118.9° | 120.0° |
| OBA | CAZ | CAT | HAZ | 118.9° | 120.0° |
| OBA | CAZ | CAT | CAU | 35.9° | 69.0° |
| OBA | CAZ | CAT | CAS | 164.5° | 53.2° |
| OBA | CAZ | HBM | HAZ | 123.3° | 120.0° |
| OBA | CAZ | CAT | H1 | 79.2° | 172.1° |
| CAZ | CAT | CAU | CAS | 122.4° | 120.6° |
| CAZ | CAT | CAU | H1 | 115.5° | 118.8° |
| CAZ | CAT | CAU | SAV | 66.7° | 169.2° |
| CAZ | CAT | CAS | H1 | 115.6° | 118.8° |
| CAZ | CAT | CAS | CAW | 84.6° | 40.8° |
| CAZ | CAT | CAS | NAR | 91.5° | 139.3° |
| CAT | CAZ | HBM | HAZ | 123.3° | 120.0° |
| CAZ | CAT | CAU | HBL | 173.7° | 71.2° |
| CAZ | CAT | CAU | HAU | 52.9° | 49.7° |
| CAT | CAU | SAV | HBL | 119.6° | 119.6° |
| CAT | CAU | SAV | HAU | 119.6° | 119.6° |
| CAU | CAT | CAS | H1 | 121.0° | 120.6° |
| CAT | CAU | SAV | CB | 54.8° | 60.3° |
| CAU | CAT | CAS | CAW | 152.0° | 161.3° |
| CAU | CAT | CAS | NAR | 31.9° | 18.7° |
| CAU | CAT | CAZ | HBM | 83.0° | 171.0° |
| CAU | CAT | CAZ | HAZ | 154.7° | 50.9° |
| CAT | CAU | HBL | HAU | 121.2° | 120.8° |
| SAV | CAU | CAT | CAS | 55.7° | 48.7° |
| CAU | SAV | CB | NAR | 39.4° | 44.1° |
| CAU | SAV | CB | CA | 81.4° | 164.0° |
| SAV | CAU | CAT | H1 | 177.8° | 72.0° |
| SAV | CAU | HBL | HAU | 121.2° | 120.8° |
| CAU | SAV | CB | HB | 158.2° | 75.9° |
| CAT | CAS | CAW | OAY | 23.8° | 6.9° |
| CAT | CAS | CAW | NAR | 176.4° | 179.9° |
| CAT | CAS | CAW | OAX | 165.0° | 173.1° |
| CAT | CAS | NAR | CB | 12.0° | 1.6° |
| CAS | CAT | CAZ | HBM | 45.6° | 66.8° |
| CAS | CAT | CAZ | HAZ | 76.7° | 173.2° |
| CAS | CAT | CAU | HBL | 63.9° | 168.3° |
| CAS | CAT | CAU | HAU | 175.3° | 70.9° |
| OAY | CAW | CAS | OAX | 171.2° | 180.0° |
| OAY | CAW | CAS | NAR | 159.8° | 173.0° |
| OAY | CAW | OAX | H2 | 0.0° | 0.1° |
| SAV | CB | NAR | CAS | 19.0° | 18.6° |
| SAV | CB | CA | C | 76.5° | 65.2° |
| SAV | CB | NAR | CA | 127.9° | 119.9° |
| SAV | CB | NAR | HB | 116.6° | 120.0° |
| SAV | CB | CA | HB | 118.8° | 120.1° |
| SAV | CB | CA | N | 41.7° | 174.8° |
| CB | SAV | CAU | HBL | 64.8° | 179.8° |
| CB | SAV | CAU | HAU | 174.4° | 59.3° |
| SAV | CB | CA | HA | 162.4° | 54.9° |
| CAW | CAS | NAR | CB | 171.7° | 178.5° |
| CAW | CAS | CAT | H1 | 31.0° | 78.1° |
| CAS | CAW | OAX | H2 | 171.1° | 180.0° |
| NAR | CAS | CAW | OAX | 11.4° | 7.0° |
| CAS | NAR | CB | CA | 108.8° | 138.6° |
| NAR | CAS | CAT | H1 | 152.9° | 101.9° |
| CAS | NAR | CB | HB | 135.6° | 101.3° |
| CAC | CAB | OAA | HAB | 180.0° | 180.0° |
| CAB | CAC | CAD | HAC | 180.0° | 180.0° |
| CAC | CAB | OAA | CAE | 0.5° | 0.1° |
| CAB | CAC | CAD | CAE | 0.3° | 0.2° |
| CAB | CAC | CAD | HAD | 179.7° | 179.9° |
| OAA | CAB | CAC | CAD | 0.5° | 0.0° |
| CAB | OAA | CAE | CAD | 0.3° | 0.2° |
| CAB | OAA | CAE | CAF | 179.5° | 180.0° |
| OAA | CAB | CAC | HAC | 179.5° | 180.0° |
| OXT | C | O | CA | 176.7° | 180.0° |
| OXT | C | CA | CB | 96.9° | 120.0° |
| OXT | C | CA | N | 26.9° | 0.0° |
| OXT | C | CA | HA | 142.0° | 120.0° |
| OXT | C | O | H3 | 0.0° | 0.0° |
| CAC | CAD | CAE | OAA | 0.0° | 0.2° |
| CAC | CAD | CAE | HAD | 180.0° | 179.9° |
| CAC | CAD | CAE | CAF | 179.8° | 180.0° |
| CAD | CAC | CAB | HAB | 179.5° | 180.0° |
| OAA | CAE | CAD | CAF | 179.8° | 179.7° |
| OAA | CAE | CAF | CAJ | 9.2° | 0.3° |
| OAA | CAE | CAF | NAG | 179.7° | 179.7° |
| OAA | CAE | CAD | HAD | 180.0° | 179.9° |
| CAE | OAA | CAB | HAB | 179.5° | 179.8° |
| O | C | CA | CB | 86.1° | 60.0° |
| O | C | CA | N | 150.0° | 180.0° |
| O | C | CA | HA | 35.0° | 60.0° |
| C | CA | CB | NAR | 48.7° | 175.0° |
| C | CA | CB | N | 118.2° | 120.0° |
| C | CA | CB | HA | 121.1° | 120.1° |
| C | CA | N | HA | 114.4° | 120.0° |
| C | CA | N | CAJ | 139.5° | 85.0° |
| C | CA | CB | HB | 164.8° | 54.9° |
| CA | C | O | H3 | 176.6° | 180.0° |
| C | CA | N | H | 40.4° | 95.0° |
| NAR | CB | CA | HB | 116.1° | 120.1° |
| NAR | CB | CA | N | 166.9° | 55.0° |
| NAR | CB | CA | HA | 72.4° | 65.0° |
| CB | CA | N | HA | 120.2° | 120.0° |
| CB | CA | N | CAJ | 95.1° | 155.0° |
| CB | CA | N | H | 84.9° | 25.0° |
| CAD | CAE | CAF | CAJ | 170.7° | 180.0° |
| CAD | CAE | CAF | NAG | 0.1° | 0.0° |
| CAE | CAD | CAC | HAC | 179.7° | 179.9° |
| CAE | CAF | CAJ | N | 61.5° | 5.4° |
| CAE | CAF | CAJ | NAG | 170.7° | 180.0° |
| CAE | CAF | CAJ | OAK | 117.0° | 174.5° |
| CAE | CAF | NAG | OAH | 178.8° | 174.9° |
| CAF | CAE | CAD | HAD | 0.2° | 0.1° |
| CA | N | CAJ | H | 180.0° | 180.0° |
| CA | N | CAJ | CAF | 177.4° | 175.0° |
| CA | N | CAJ | OAK | 4.1° | 5.0° |
| N | CA | CB | HB | 77.1° | 65.1° |
| N | CAJ | CAF | OAK | 178.5° | 180.0° |
| N | CAJ | CAF | NAG | 109.2° | 174.5° |
| CAJ | N | CA | HA | 25.1° | 35.0° |
| CAJ | CAF | NAG | OAH | 8.0° | 5.1° |
| CAF | CAJ | N | H | 2.5° | 5.0° |
| NAG | CAF | CAJ | OAK | 72.3° | 5.5° |
| CAF | NAG | OAH | CAI | 178.8° | 180.0° |
| OAK | CAJ | N | H | 175.9° | 175.0° |
| NAG | OAH | CAI | HAK | 180.0° | 60.0° |
| NAG | OAH | CAI | HAI | 60.0° | 180.0° |
| NAG | OAH | CAI | HAJ | 60.0° | 60.0° |
| OAH | CAI | HAK | HAI | 120.0° | 120.0° |
| OAH | CAI | HAK | HAJ | 120.0° | 120.0° |
| OAH | CAI | HAI | HAJ | 120.0° | 120.0° |
| HBM | CAZ | CAT | H1 | 162.0° | 52.1° |
| HAZ | CAZ | CAT | H1 | 39.7° | 67.9° |
| H1 | CAT | CAU | HBL | 58.1° | 47.6° |
| H1 | CAT | CAU | HAU | 62.6° | 168.5° |
| HB | CB | CA | HA | 43.7° | 174.9° |
| HA | CA | N | H | 154.9° | 145.0° |
| HAK | CAI | HAI | HAJ | 120.0° | 120.0° |
| HAD | CAD | CAC | HAC | 0.3° | 0.0° |
| HAB | CAB | CAC | HAC | 0.5° | 0.1° |
