A1JXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | SAA | sing | 1.82Å | 1.80Å | |
| CAF | CAE | sing | 1.53Å | 1.50Å | |
| SAA | CB | sing | 1.82Å | 1.76Å | |
| CAG | CAE | sing | 1.53Å | 1.51Å | |
| CAE | CAD | sing | 1.49Å | 1.36Å | |
| CB | NAC | sing | 1.46Å | 1.41Å | |
| CB | CA | sing | 1.53Å | 1.42Å | |
| C | O | doub | 1.21Å | 1.19Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CAD | NAC | doub | 1.25Å | 1.39Å | |
| CAD | CAH | sing | 1.48Å | 1.53Å | |
| OAJ | CAH | doub | 1.21Å | 1.20Å | |
| CA | N | sing | 1.46Å | 1.46Å | |
| CAH | OAI | sing | 1.35Å | 1.24Å | |
| N | CAO | sing | 1.35Å | 1.34Å | |
| OAR | CAO | doub | 1.21Å | 1.24Å | |
| CAO | CAP | sing | 1.51Å | 1.53Å | |
| CAP | NAS | sing | 1.47Å | 1.50Å | |
| CAP | CAQ | sing | 1.51Å | 1.52Å | |
| CAQ | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.38Å | Aromatic |
| OAI | H1 | sing | 0.97Å | 0.95Å | |
| CAE | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CA | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| NAS | H13 | sing | 1.01Å | 1.00Å | |
| NAS | H14 | sing | 1.01Å | 1.00Å | |
| CAT | H16 | sing | 1.08Å | 1.08Å | |
| CAU | H17 | sing | 1.08Å | 1.08Å | |
| CAV | H18 | sing | 1.08Å | 1.08Å | |
| CAW | H19 | sing | 1.08Å | 1.08Å | |
| CAX | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAA | CAF | CAE | 112.4° | 107.8° |
| CAF | SAA | CB | 96.3° | 101.0° |
| SAA | CAF | H6 | 108.7° | 109.8° |
| SAA | CAF | H7 | 108.7° | 109.8° |
| CAF | CAE | CAG | 111.8° | 109.0° |
| CAF | CAE | CAD | 123.2° | 111.7° |
| CAF | CAE | H2 | 90.1° | 109.0° |
| CAE | CAF | H6 | 108.7° | 109.6° |
| CAE | CAF | H7 | 108.7° | 109.9° |
| SAA | CB | NAC | 110.7° | 109.2° |
| SAA | CB | CA | 115.7° | 109.5° |
| SAA | CB | H8 | 102.1° | 109.5° |
| CAG | CAE | CAD | 125.0° | 109.0° |
| CAG | CAE | H2 | 90.1° | 109.0° |
| CAE | CAG | H3 | 109.5° | 109.5° |
| CAE | CAG | H4 | 109.5° | 109.5° |
| CAE | CAG | H5 | 109.5° | 109.4° |
| CAE | CAD | NAC | 122.3° | 130.5° |
| CAE | CAD | CAH | 125.7° | 114.7° |
| CAD | CAE | H2 | 90.1° | 109.0° |
| NAC | CB | CA | 116.3° | 109.3° |
| CB | NAC | CAD | 122.9° | 128.2° |
| NAC | CB | H8 | 105.1° | 109.8° |
| CB | CA | C | 109.1° | 109.4° |
| CB | CA | N | 111.0° | 109.5° |
| CA | CB | H8 | 105.0° | 109.5° |
| CB | CA | H9 | 109.5° | 109.5° |
| O | C | CA | 118.5° | 120.0° |
| O | C | H10 | 120.7° | 120.0° |
| C | CA | N | 110.0° | 109.5° |
| C | CA | H9 | 108.1° | 109.5° |
| CA | C | H10 | 120.8° | 120.0° |
| NAC | CAD | CAH | 112.0° | 114.8° |
| CAD | CAH | OAJ | 116.2° | 120.0° |
| CAD | CAH | OAI | 116.0° | 120.0° |
| OAJ | CAH | OAI | 127.8° | 120.0° |
| CA | N | CAO | 123.9° | 120.0° |
| N | CA | H9 | 109.0° | 109.5° |
| CA | N | H11 | 118.0° | 120.0° |
| CAH | OAI | H1 | 109.5° | 117.0° |
| N | CAO | OAR | 123.0° | 120.0° |
| N | CAO | CAP | 115.6° | 120.0° |
| CAO | N | H11 | 118.1° | 120.0° |
| OAR | CAO | CAP | 121.4° | 120.0° |
| CAO | CAP | NAS | 109.6° | 109.5° |
| CAO | CAP | CAQ | 111.8° | 109.5° |
| CAO | CAP | H12 | 107.6° | 109.5° |
| NAS | CAP | CAQ | 111.8° | 109.5° |
| NAS | CAP | H12 | 108.0° | 109.5° |
| CAP | NAS | H13 | 109.5° | 111.0° |
| CAP | NAS | H14 | 109.5° | 111.0° |
| CAP | CAQ | CAX | 120.5° | 120.0° |
| CAP | CAQ | CAT | 121.2° | 120.0° |
| CAQ | CAP | H12 | 107.8° | 109.5° |
| CAX | CAQ | CAT | 118.3° | 119.9° |
| CAQ | CAX | CAW | 120.7° | 120.0° |
| CAQ | CAX | H20 | 119.7° | 120.0° |
| CAQ | CAT | CAU | 120.9° | 120.1° |
| CAQ | CAT | H16 | 119.6° | 120.0° |
| CAX | CAW | CAV | 120.4° | 120.0° |
| CAX | CAW | H19 | 119.8° | 120.0° |
| CAW | CAX | H20 | 119.7° | 120.0° |
| CAT | CAU | CAV | 119.9° | 120.0° |
| CAU | CAT | H16 | 119.6° | 120.0° |
| CAT | CAU | H17 | 120.0° | 120.0° |
| CAW | CAV | CAU | 119.9° | 119.9° |
| CAW | CAV | H18 | 120.1° | 120.0° |
| CAV | CAW | H19 | 119.8° | 120.0° |
| CAV | CAU | H17 | 120.0° | 120.0° |
| CAU | CAV | H18 | 120.1° | 120.0° |
| H3 | CAG | H4 | 109.5° | 109.5° |
| H3 | CAG | H5 | 109.5° | 109.5° |
| H4 | CAG | H5 | 109.4° | 109.5° |
| H6 | CAF | H7 | 109.5° | 109.9° |
| H13 | NAS | H14 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAA | CAF | CAE | H6 | 120.4° | 119.5° |
| SAA | CAF | CAE | H7 | 120.4° | 119.7° |
| SAA | CAF | CAE | CAG | 154.7° | 169.2° |
| SAA | CAF | CAE | CAD | 25.6° | 48.6° |
| CAF | SAA | CB | NAC | 59.5° | 44.4° |
| CAF | SAA | CB | CA | 165.4° | 164.0° |
| SAA | CAF | CAE | H2 | 64.6° | 71.9° |
| SAA | CAF | H6 | H7 | 118.7° | 120.9° |
| CAF | SAA | CB | H8 | 52.0° | 75.9° |
| CAE | CAF | SAA | CB | 49.4° | 60.5° |
| CAF | CAE | CAG | CAD | 179.7° | 122.2° |
| CAF | CAE | CAG | H2 | 90.1° | 118.9° |
| CAF | CAE | CAD | H2 | 90.1° | 120.5° |
| CAF | CAE | CAD | NAC | 1.2° | 18.7° |
| CAF | CAE | CAD | CAH | 177.8° | 161.7° |
| CAF | CAE | CAG | H3 | 180.0° | 74.6° |
| CAF | CAE | CAG | H4 | 60.0° | 45.5° |
| CAF | CAE | CAG | H5 | 60.0° | 165.4° |
| CAE | CAF | H6 | H7 | 118.6° | 120.8° |
| SAA | CB | NAC | CA | 134.9° | 119.7° |
| SAA | CB | NAC | H8 | 109.5° | 120.1° |
| SAA | CB | CA | H8 | 111.7° | 120.1° |
| SAA | CB | CA | C | 58.8° | 65.0° |
| SAA | CB | NAC | CAD | 47.3° | 19.1° |
| SAA | CB | CA | N | 179.8° | 175.0° |
| CB | SAA | CAF | H6 | 71.0° | 179.8° |
| CB | SAA | CAF | H7 | 169.8° | 59.2° |
| SAA | CB | CA | H9 | 59.4° | 55.0° |
| CAG | CAE | CAD | H2 | 90.2° | 118.9° |
| CAG | CAE | CAD | NAC | 179.1° | 139.2° |
| CAG | CAE | CAD | CAH | 1.9° | 41.1° |
| CAE | CAG | H3 | H4 | 120.0° | 120.0° |
| CAE | CAG | H3 | H5 | 120.0° | 120.0° |
| CAE | CAG | H4 | H5 | 120.0° | 120.0° |
| CAG | CAE | CAF | H6 | 84.9° | 71.3° |
| CAG | CAE | CAF | H7 | 34.3° | 49.5° |
| CAE | CAD | NAC | CB | 12.8° | 1.8° |
| CAE | CAD | NAC | CAH | 179.1° | 179.7° |
| CAE | CAD | CAH | OAJ | 24.9° | 6.1° |
| CAE | CAD | CAH | OAI | 157.3° | 173.9° |
| CAD | CAE | CAG | H3 | 0.3° | 47.6° |
| CAD | CAE | CAG | H4 | 119.7° | 167.7° |
| CAD | CAE | CAG | H5 | 120.3° | 72.4° |
| CAD | CAE | CAF | H6 | 94.9° | 168.1° |
| CAD | CAE | CAF | H7 | 146.0° | 71.0° |
| NAC | CB | CA | H8 | 115.7° | 120.3° |
| NAC | CB | CA | C | 168.6° | 175.4° |
| CB | NAC | CAD | CAH | 166.3° | 178.5° |
| NAC | CB | CA | N | 47.2° | 55.4° |
| NAC | CB | CA | H9 | 73.3° | 64.6° |
| CB | CA | C | O | 65.2° | 120.0° |
| CB | CA | C | N | 122.0° | 120.0° |
| CB | CA | C | H9 | 119.1° | 120.0° |
| CA | CB | NAC | CAD | 177.8° | 138.8° |
| CB | CA | N | H9 | 120.7° | 120.0° |
| CB | CA | N | CAO | 98.7° | 155.0° |
| CB | CA | C | H10 | 114.8° | 60.0° |
| CB | CA | N | H11 | 81.3° | 25.0° |
| O | C | CA | H10 | 180.0° | 179.9° |
| O | C | CA | N | 56.8° | 0.1° |
| O | C | CA | H9 | 175.7° | 120.0° |
| C | CA | N | H9 | 118.4° | 120.1° |
| C | CA | N | CAO | 140.4° | 85.0° |
| C | CA | CB | H8 | 52.9° | 55.1° |
| C | CA | N | H11 | 39.6° | 95.0° |
| NAC | CAD | CAH | OAJ | 156.0° | 173.6° |
| NAC | CAD | CAH | OAI | 21.8° | 6.4° |
| NAC | CAD | CAE | H2 | 88.9° | 101.9° |
| CAD | NAC | CB | H8 | 62.2° | 101.0° |
| CAD | CAH | OAJ | OAI | 177.5° | 180.0° |
| CAD | CAH | OAI | H1 | 177.5° | 180.0° |
| CAH | CAD | CAE | H2 | 92.1° | 77.8° |
| OAJ | CAH | OAI | H1 | 0.0° | 0.0° |
| CA | N | CAO | H11 | 180.0° | 180.0° |
| CA | N | CAO | OAR | 3.2° | 0.0° |
| CA | N | CAO | CAP | 178.6° | 180.0° |
| N | CA | CB | H8 | 68.5° | 64.9° |
| N | CA | C | H10 | 123.2° | 180.0° |
| N | CAO | OAR | CAP | 178.1° | 179.9° |
| N | CAO | CAP | NAS | 41.2° | 160.0° |
| N | CAO | CAP | CAQ | 165.8° | 80.0° |
| CAO | N | CA | H9 | 22.1° | 35.0° |
| N | CAO | CAP | H12 | 76.0° | 40.0° |
| OAR | CAO | CAP | NAS | 140.6° | 20.1° |
| OAR | CAO | CAP | CAQ | 16.0° | 100.0° |
| OAR | CAO | N | H11 | 176.8° | 179.9° |
| OAR | CAO | CAP | H12 | 102.2° | 140.1° |
| CAO | CAP | NAS | CAQ | 124.6° | 120.0° |
| CAO | CAP | NAS | H12 | 117.0° | 120.0° |
| CAO | CAP | CAQ | H12 | 118.1° | 120.0° |
| CAO | CAP | CAQ | CAX | 86.9° | 100.0° |
| CAO | CAP | CAQ | CAT | 93.9° | 80.3° |
| CAP | CAO | N | H11 | 1.4° | 0.0° |
| CAO | CAP | NAS | H13 | 180.0° | 176.1° |
| CAO | CAP | NAS | H14 | 60.0° | 60.0° |
| NAS | CAP | CAQ | H12 | 118.5° | 120.0° |
| NAS | CAP | CAQ | CAX | 149.6° | 139.9° |
| NAS | CAP | CAQ | CAT | 29.5° | 39.7° |
| CAP | NAS | H13 | H14 | 120.0° | 124.0° |
| CAP | CAQ | CAX | CAT | 179.2° | 179.6° |
| CAP | CAQ | CAX | CAW | 179.6° | 179.8° |
| CAP | CAQ | CAT | CAU | 179.8° | 180.0° |
| CAQ | CAP | NAS | H13 | 55.3° | 63.9° |
| CAQ | CAP | NAS | H14 | 64.6° | 60.0° |
| CAP | CAQ | CAT | H16 | 0.2° | 0.0° |
| CAP | CAQ | CAX | H20 | 0.4° | 0.1° |
| CAQ | CAX | CAW | H20 | 180.0° | 179.7° |
| CAX | CAQ | CAT | CAU | 0.6° | 0.3° |
| CAQ | CAX | CAW | CAV | 0.6° | 0.5° |
| CAX | CAQ | CAP | H12 | 31.1° | 19.9° |
| CAX | CAQ | CAT | H16 | 179.4° | 179.7° |
| CAQ | CAX | CAW | H19 | 179.4° | 179.7° |
| CAT | CAQ | CAX | CAW | 1.2° | 0.6° |
| CAQ | CAT | CAU | H16 | 180.0° | 180.0° |
| CAQ | CAT | CAU | CAV | 0.6° | 0.0° |
| CAT | CAQ | CAP | H12 | 148.0° | 159.7° |
| CAQ | CAT | CAU | H17 | 179.4° | 179.9° |
| CAT | CAQ | CAX | H20 | 178.8° | 179.7° |
| CAX | CAW | CAV | H19 | 180.0° | 179.9° |
| CAX | CAW | CAV | CAU | 0.7° | 0.2° |
| CAX | CAW | CAV | H18 | 179.3° | 179.8° |
| CAT | CAU | CAV | CAW | 1.2° | 0.0° |
| CAT | CAU | CAV | H17 | 180.0° | 179.9° |
| CAT | CAU | CAV | H18 | 178.8° | 179.9° |
| CAW | CAV | CAU | H18 | 180.0° | 180.0° |
| CAW | CAV | CAU | H17 | 178.8° | 180.0° |
| CAV | CAW | CAX | H20 | 179.5° | 179.8° |
| CAV | CAU | CAT | H16 | 179.4° | 180.0° |
| CAU | CAV | CAW | H19 | 179.4° | 180.0° |
| H2 | CAE | CAG | H3 | 89.9° | 166.6° |
| H2 | CAE | CAG | H4 | 150.1° | 73.4° |
| H2 | CAE | CAG | H5 | 30.1° | 46.6° |
| H2 | CAE | CAF | H6 | 175.0° | 47.6° |
| H2 | CAE | CAF | H7 | 55.9° | 168.4° |
| H3 | CAG | H4 | H5 | 120.0° | 120.0° |
| H8 | CB | CA | H9 | 171.1° | 175.1° |
| H9 | CA | C | H10 | 4.2° | 59.9° |
| H9 | CA | N | H11 | 157.9° | 144.9° |
| H12 | CAP | NAS | H13 | 63.1° | 56.1° |
| H12 | CAP | NAS | H14 | 177.0° | 180.0° |
| H16 | CAT | CAU | H17 | 0.6° | 0.1° |
| H17 | CAU | CAV | H18 | 1.2° | 0.0° |
| H18 | CAV | CAW | H19 | 0.7° | 0.0° |
| H19 | CAW | CAX | H20 | 0.6° | 0.1° |
