3X9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAS | sing | 1.53Å | 1.53Å | |
| OAH | NAQ | sing | 1.46Å | 1.46Å | |
| NAQ | CAS | sing | 1.48Å | 1.47Å | |
| NAQ | CAR | sing | 1.48Å | 1.47Å | |
| CAS | CAD | sing | 1.53Å | 1.53Å | |
| CAS | CAO | sing | 1.51Å | 1.53Å | |
| CAO | CAJ | sing | 1.51Å | 1.53Å | |
| CAO | CAI | doub | 1.31Å | 1.33Å | |
| CAR | CAA | sing | 1.53Å | 1.53Å | |
| CAR | CAI | sing | 1.51Å | 1.53Å | |
| CAR | CAB | sing | 1.53Å | 1.53Å | |
| CAJ | SAL | sing | 1.81Å | 1.83Å | |
| SAL | SG | sing | 2.05Å | 2.04Å | |
| SG | CB | sing | 1.81Å | 1.82Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CAC | H1 | sing | 1.09Å | 1.10Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| OAH | HAA | sing | 0.97Å | 0.95Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.03Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAS | NAQ | 110.5° | 110.3° |
| CAC | CAS | CAD | 111.4° | 110.2° |
| CAC | CAS | CAO | 111.6° | 110.3° |
| CAS | CAC | H1 | 109.5° | 109.5° |
| CAS | CAC | H2 | 109.4° | 109.5° |
| CAS | CAC | H3 | 109.5° | 109.5° |
| OAH | NAQ | CAS | 109.6° | 111.0° |
| OAH | NAQ | CAR | 110.1° | 111.0° |
| NAQ | OAH | HAA | 109.5° | 113.9° |
| CAS | NAQ | CAR | 104.6° | 102.8° |
| NAQ | CAS | CAD | 110.5° | 110.3° |
| NAQ | CAS | CAO | 101.0° | 105.4° |
| NAQ | CAR | CAA | 119.4° | 110.3° |
| NAQ | CAR | CAI | 97.0° | 105.4° |
| NAQ | CAR | CAB | 115.1° | 110.3° |
| CAD | CAS | CAO | 111.4° | 110.2° |
| CAS | CAD | H4 | 109.5° | 109.4° |
| CAS | CAD | H5 | 109.5° | 109.5° |
| CAS | CAD | H6 | 109.5° | 109.5° |
| CAS | CAO | CAJ | 123.2° | 125.2° |
| CAS | CAO | CAI | 108.0° | 109.3° |
| CAJ | CAO | CAI | 128.7° | 125.4° |
| CAO | CAJ | SAL | 111.2° | 109.5° |
| CAO | CAJ | H16 | 109.0° | 109.5° |
| CAO | CAJ | H17 | 109.0° | 109.5° |
| CAO | CAI | CAR | 108.9° | 109.5° |
| CAO | CAI | H13 | 125.6° | 125.2° |
| CAA | CAR | CAI | 97.1° | 110.2° |
| CAA | CAR | CAB | 120.5° | 110.2° |
| CAR | CAA | H7 | 109.5° | 109.5° |
| CAR | CAA | H8 | 109.5° | 109.5° |
| CAR | CAA | H9 | 109.5° | 109.4° |
| CAI | CAR | CAB | 98.2° | 110.3° |
| CAR | CAI | H13 | 125.6° | 125.3° |
| CAR | CAB | H10 | 109.5° | 109.5° |
| CAR | CAB | H11 | 109.5° | 109.5° |
| CAR | CAB | H12 | 109.4° | 109.5° |
| CAJ | SAL | SG | 103.5° | 103.0° |
| SAL | CAJ | H16 | 109.1° | 109.5° |
| SAL | CAJ | H17 | 109.0° | 109.5° |
| SAL | SG | CB | 104.0° | 103.0° |
| SG | CB | CA | 114.5° | 109.4° |
| SG | CB | HB2 | 108.2° | 109.5° |
| SG | CB | HB3 | 108.2° | 109.5° |
| O | C | CA | 121.2° | 120.0° |
| O | C | OXT | 119.4° | 120.0° |
| CB | CA | N | 111.8° | 109.5° |
| CB | CA | C | 110.5° | 109.4° |
| CB | CA | HA | 107.9° | 109.5° |
| CA | CB | HB2 | 108.2° | 109.4° |
| CA | CB | HB3 | 108.2° | 109.5° |
| N | CA | C | 109.6° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | HN | 109.5° | 111.0° |
| N | CA | HA | 109.0° | 109.5° |
| C | CA | HA | 108.1° | 109.5° |
| CA | C | OXT | 119.4° | 120.0° |
| H1 | CAC | H2 | 109.5° | 109.4° |
| H1 | CAC | H3 | 109.5° | 109.5° |
| H2 | CAC | H3 | 109.5° | 109.4° |
| H4 | CAD | H5 | 109.5° | 109.5° |
| H4 | CAD | H6 | 109.5° | 109.5° |
| H5 | CAD | H6 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H9 | 109.5° | 109.5° |
| H8 | CAA | H9 | 109.5° | 109.4° |
| H10 | CAB | H11 | 109.4° | 109.5° |
| H10 | CAB | H12 | 109.4° | 109.4° |
| H11 | CAB | H12 | 109.5° | 109.5° |
| H16 | CAJ | H17 | 109.5° | 109.4° |
| H | N | HN | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAS | NAQ | OAH | 86.0° | 148.5° |
| CAC | CAS | NAQ | CAD | 123.7° | 122.0° |
| CAC | CAS | NAQ | CAO | 118.3° | 119.0° |
| CAC | CAS | NAQ | CAR | 155.9° | 92.8° |
| CAC | CAS | CAD | CAO | 125.3° | 122.0° |
| CAC | CAS | CAO | CAJ | 45.9° | 78.0° |
| CAC | CAS | CAO | CAI | 131.4° | 102.0° |
| CAS | CAC | H1 | H2 | 120.0° | 120.0° |
| CAS | CAC | H1 | H3 | 120.0° | 120.1° |
| CAS | CAC | H2 | H3 | 120.0° | 120.0° |
| CAC | CAS | CAD | H4 | 180.0° | 59.3° |
| CAC | CAS | CAD | H5 | 60.0° | 179.3° |
| CAC | CAS | CAD | H6 | 60.0° | 60.7° |
| OAH | NAQ | CAS | CAR | 118.0° | 118.7° |
| OAH | NAQ | CAS | CAD | 37.7° | 26.5° |
| OAH | NAQ | CAS | CAO | 155.7° | 92.5° |
| OAH | NAQ | CAR | CAA | 95.6° | 148.5° |
| OAH | NAQ | CAR | CAI | 162.1° | 92.5° |
| OAH | NAQ | CAR | CAB | 59.5° | 26.5° |
| NAQ | CAS | CAD | CAO | 111.5° | 116.0° |
| NAQ | CAS | CAO | CAJ | 163.4° | 163.0° |
| NAQ | CAS | CAO | CAI | 14.0° | 17.0° |
| CAS | NAQ | CAR | CAA | 146.6° | 92.8° |
| CAS | NAQ | CAR | CAI | 44.3° | 26.2° |
| CAS | NAQ | CAR | CAB | 58.2° | 145.2° |
| NAQ | CAS | CAC | H1 | 180.0° | 175.1° |
| NAQ | CAS | CAC | H2 | 60.0° | 64.9° |
| NAQ | CAS | CAC | H3 | 60.0° | 55.0° |
| NAQ | CAS | CAD | H4 | 56.8° | 62.7° |
| NAQ | CAS | CAD | H5 | 176.8° | 57.3° |
| NAQ | CAS | CAD | H6 | 63.2° | 177.3° |
| CAS | NAQ | OAH | HAA | 180.0° | 179.9° |
| CAR | NAQ | CAS | CAD | 80.3° | 145.2° |
| CAR | NAQ | CAS | CAO | 37.7° | 26.2° |
| NAQ | CAR | CAI | CAO | 36.3° | 16.9° |
| NAQ | CAR | CAA | CAI | 102.2° | 115.9° |
| NAQ | CAR | CAA | CAB | 153.8° | 122.1° |
| NAQ | CAR | CAI | CAB | 116.7° | 119.1° |
| CAR | NAQ | OAH | HAA | 65.4° | 66.3° |
| NAQ | CAR | CAA | H7 | 180.0° | 67.1° |
| NAQ | CAR | CAA | H8 | 60.0° | 172.8° |
| NAQ | CAR | CAA | H9 | 60.0° | 52.9° |
| NAQ | CAR | CAB | H10 | 180.0° | 59.9° |
| NAQ | CAR | CAB | H11 | 60.0° | 180.0° |
| NAQ | CAR | CAB | H12 | 60.0° | 60.0° |
| NAQ | CAR | CAI | H13 | 143.7° | 163.0° |
| CAD | CAS | CAO | CAJ | 79.2° | 44.0° |
| CAD | CAS | CAO | CAI | 103.4° | 136.0° |
| CAD | CAS | CAC | H1 | 56.8° | 53.1° |
| CAD | CAS | CAC | H2 | 176.8° | 173.1° |
| CAD | CAS | CAC | H3 | 63.2° | 67.0° |
| CAS | CAD | H4 | H5 | 120.0° | 120.0° |
| CAS | CAD | H4 | H6 | 120.0° | 120.0° |
| CAS | CAD | H5 | H6 | 120.0° | 120.0° |
| CAS | CAO | CAJ | CAI | 176.8° | 180.0° |
| CAS | CAO | CAI | CAR | 14.2° | 0.1° |
| CAS | CAO | CAJ | SAL | 49.8° | 78.6° |
| CAO | CAS | CAC | H1 | 68.4° | 68.9° |
| CAO | CAS | CAC | H2 | 51.6° | 51.1° |
| CAO | CAS | CAC | H3 | 171.6° | 171.1° |
| CAO | CAS | CAD | H4 | 54.7° | 178.7° |
| CAO | CAS | CAD | H5 | 65.3° | 58.7° |
| CAO | CAS | CAD | H6 | 174.7° | 61.3° |
| CAS | CAO | CAI | H13 | 165.8° | 180.0° |
| CAS | CAO | CAJ | H16 | 170.1° | 161.4° |
| CAS | CAO | CAJ | H17 | 70.4° | 41.4° |
| CAJ | CAO | CAI | CAR | 168.6° | 179.9° |
| CAO | CAJ | SAL | H16 | 120.3° | 120.0° |
| CAO | CAJ | SAL | H17 | 120.2° | 120.0° |
| CAO | CAJ | SAL | SG | 176.5° | 65.9° |
| CAJ | CAO | CAI | H13 | 11.4° | 0.0° |
| CAO | CAJ | H16 | H17 | 119.2° | 120.0° |
| CAO | CAI | CAR | CAA | 157.3° | 102.1° |
| CAO | CAI | CAR | H13 | 180.0° | 179.9° |
| CAO | CAI | CAR | CAB | 80.4° | 136.0° |
| CAI | CAO | CAJ | SAL | 133.4° | 101.4° |
| CAI | CAO | CAJ | H16 | 13.1° | 18.6° |
| CAI | CAO | CAJ | H17 | 106.4° | 138.6° |
| CAA | CAR | CAI | CAB | 122.3° | 121.9° |
| CAR | CAA | H7 | H8 | 120.0° | 120.1° |
| CAR | CAA | H7 | H9 | 120.0° | 120.0° |
| CAR | CAA | H8 | H9 | 120.0° | 120.0° |
| CAA | CAR | CAB | H10 | 25.1° | 62.1° |
| CAA | CAR | CAB | H11 | 145.1° | 58.0° |
| CAA | CAR | CAB | H12 | 94.9° | 178.0° |
| CAA | CAR | CAI | H13 | 22.7° | 78.0° |
| CAI | CAR | CAA | H7 | 77.8° | 48.8° |
| CAI | CAR | CAA | H8 | 162.2° | 71.2° |
| CAI | CAR | CAA | H9 | 42.2° | 168.8° |
| CAI | CAR | CAB | H10 | 78.2° | 176.0° |
| CAI | CAR | CAB | H11 | 41.8° | 64.0° |
| CAI | CAR | CAB | H12 | 161.8° | 56.1° |
| CAB | CAR | CAA | H7 | 26.2° | 170.8° |
| CAB | CAR | CAA | H8 | 93.8° | 50.8° |
| CAB | CAR | CAA | H9 | 146.2° | 69.2° |
| CAR | CAB | H10 | H11 | 120.0° | 120.1° |
| CAR | CAB | H10 | H12 | 120.0° | 120.0° |
| CAR | CAB | H11 | H12 | 120.0° | 120.0° |
| CAB | CAR | CAI | H13 | 99.6° | 44.0° |
| CAJ | SAL | SG | CB | 90.8° | 85.0° |
| SAL | CAJ | H16 | H17 | 119.2° | 120.0° |
| SAL | SG | CB | CA | 79.4° | 76.6° |
| SG | SAL | CAJ | H16 | 56.2° | 54.1° |
| SG | SAL | CAJ | H17 | 63.3° | 174.1° |
| SAL | SG | CB | HB2 | 41.4° | 43.3° |
| SAL | SG | CB | HB3 | 159.9° | 163.4° |
| SG | CB | CA | HB2 | 120.7° | 120.0° |
| SG | CB | CA | HB3 | 120.8° | 120.0° |
| SG | CB | CA | N | 58.4° | 62.9° |
| SG | CB | CA | C | 63.9° | 177.1° |
| SG | CB | CA | HA | 178.2° | 57.2° |
| SG | CB | HB2 | HB3 | 117.7° | 120.0° |
| O | C | CA | CB | 53.1° | 100.0° |
| O | C | CA | N | 70.5° | 20.0° |
| O | C | CA | OXT | 180.0° | 180.0° |
| O | C | CA | HA | 170.9° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CB | CA | N | C | 122.8° | 120.0° |
| CB | CA | N | HA | 119.2° | 120.0° |
| CB | CA | C | HA | 117.8° | 120.0° |
| CB | CA | N | H | 180.0° | 52.7° |
| CB | CA | N | HN | 60.0° | 71.2° |
| CA | CB | HB2 | HB3 | 117.7° | 120.0° |
| CB | CA | C | OXT | 126.9° | 80.0° |
| N | CA | C | HA | 118.6° | 120.0° |
| CA | N | H | HN | 120.0° | 123.9° |
| N | CA | CB | HB2 | 62.4° | 57.1° |
| N | CA | CB | HB3 | 179.1° | 177.1° |
| N | CA | C | OXT | 109.6° | 160.0° |
| C | CA | N | H | 57.2° | 67.3° |
| C | CA | N | HN | 62.8° | 168.8° |
| C | CA | CB | HB2 | 175.3° | 62.9° |
| C | CA | CB | HB3 | 56.8° | 57.2° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| H1 | CAC | H2 | H3 | 120.0° | 120.0° |
| H4 | CAD | H5 | H6 | 120.0° | 120.0° |
| H7 | CAA | H8 | H9 | 120.0° | 120.0° |
| H10 | CAB | H11 | H12 | 120.0° | 119.9° |
| H | N | CA | HA | 60.8° | 172.7° |
| HN | N | CA | HA | 179.2° | 48.8° |
| HA | CA | CB | HB2 | 57.4° | 177.1° |
| HA | CA | CB | HB3 | 61.1° | 62.8° |
| HA | CA | C | OXT | 9.0° | 40.0° |
