63U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAA | CB | sing | 1.82Å | 1.83Å | |
| SAA | CAF | sing | 1.82Å | 1.78Å | |
| OAI | CAH | doub | 1.21Å | 1.23Å | |
| NAC | CB | sing | 1.47Å | 1.46Å | |
| NAC | CAD | sing | 1.39Å | 1.42Å | |
| CB | CA | sing | 1.53Å | 1.48Å | |
| CAH | CAD | sing | 1.47Å | 1.48Å | |
| CAH | OAJ | sing | 1.35Å | 1.23Å | |
| CAD | CAE | doub | 1.31Å | 1.45Å | |
| CAF | CAE | sing | 1.50Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.36Å | |
| CA | N | sing | 1.46Å | 1.42Å | |
| OAR | CAO | doub | 1.21Å | 1.22Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| CAE | CAG | sing | 1.51Å | 1.51Å | |
| N | CAO | sing | 1.35Å | 1.41Å | |
| CAO | CAP | sing | 1.51Å | 1.53Å | |
| CAX | CAW | doub | 1.38Å | 1.35Å | Aromatic |
| CAX | CAQ | sing | 1.38Å | 1.52Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.51Å | Aromatic |
| CAP | CAQ | sing | 1.51Å | 1.53Å | |
| CAP | NAS | sing | 1.47Å | 1.41Å | |
| CAQ | CAT | doub | 1.38Å | 1.35Å | Aromatic |
| CAV | CAU | doub | 1.38Å | 1.34Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.51Å | Aromatic |
| OAJ | H1 | sing | 0.97Å | 0.95Å | |
| NAC | H3 | sing | 0.97Å | 1.00Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CB | H11 | sing | 1.09Å | 1.10Å | |
| CA | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| CAP | H15 | sing | 1.09Å | 1.10Å | |
| NAS | H16 | sing | 1.01Å | 1.00Å | |
| NAS | H17 | sing | 1.01Å | 1.00Å | |
| CAT | H19 | sing | 1.08Å | 1.08Å | |
| CAU | H20 | sing | 1.08Å | 1.08Å | |
| CAV | H21 | sing | 1.08Å | 1.08Å | |
| CAW | H22 | sing | 1.08Å | 1.08Å | |
| CAX | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | SAA | CAF | 85.3° | 101.1° |
| SAA | CB | NAC | 102.6° | 107.1° |
| SAA | CB | CA | 120.7° | 110.0° |
| SAA | CB | H11 | 103.2° | 110.0° |
| SAA | CAF | CAE | 115.3° | 109.4° |
| SAA | CAF | H9 | 108.0° | 109.5° |
| SAA | CAF | H10 | 108.0° | 109.5° |
| OAI | CAH | CAD | 117.8° | 120.0° |
| OAI | CAH | OAJ | 119.8° | 120.1° |
| CB | NAC | CAD | 102.2° | 120.9° |
| NAC | CB | CA | 115.9° | 109.9° |
| CB | NAC | H3 | 111.3° | 119.5° |
| NAC | CB | H11 | 106.6° | 109.9° |
| NAC | CAD | CAH | 114.8° | 116.4° |
| NAC | CAD | CAE | 120.3° | 127.2° |
| CAD | NAC | H3 | 111.3° | 119.5° |
| CB | CA | C | 113.9° | 109.4° |
| CB | CA | N | 89.6° | 109.5° |
| CA | CB | H11 | 106.4° | 109.9° |
| CB | CA | H12 | 114.3° | 109.5° |
| CAD | CAH | OAJ | 122.4° | 120.0° |
| CAH | CAD | CAE | 124.7° | 116.4° |
| CAH | OAJ | H1 | 109.5° | 117.0° |
| CAD | CAE | CAF | 122.4° | 125.7° |
| CAD | CAE | CAG | 114.9° | 117.1° |
| CAF | CAE | CAG | 111.9° | 117.2° |
| CAE | CAF | H9 | 108.0° | 109.5° |
| CAE | CAF | H10 | 108.0° | 109.5° |
| C | CA | N | 103.7° | 109.5° |
| CA | C | O | 126.9° | 120.0° |
| C | CA | H12 | 116.5° | 109.4° |
| CA | C | H13 | 116.5° | 120.0° |
| CA | N | CAO | 126.5° | 120.0° |
| N | CA | H12 | 115.4° | 109.5° |
| CA | N | H14 | 116.7° | 120.0° |
| OAR | CAO | N | 122.2° | 120.0° |
| OAR | CAO | CAP | 124.2° | 120.0° |
| O | C | H13 | 116.5° | 120.0° |
| CAE | CAG | H6 | 109.5° | 109.5° |
| CAE | CAG | H7 | 109.5° | 109.5° |
| CAE | CAG | H8 | 109.5° | 109.5° |
| N | CAO | CAP | 113.6° | 120.0° |
| CAO | N | H14 | 116.8° | 120.0° |
| CAO | CAP | CAQ | 111.5° | 109.5° |
| CAO | CAP | NAS | 111.5° | 109.4° |
| CAO | CAP | H15 | 106.9° | 109.5° |
| CAW | CAX | CAQ | 121.3° | 120.0° |
| CAX | CAW | CAV | 119.7° | 120.0° |
| CAX | CAW | H22 | 120.2° | 120.0° |
| CAW | CAX | H23 | 119.4° | 120.0° |
| CAX | CAQ | CAP | 122.4° | 120.0° |
| CAX | CAQ | CAT | 118.1° | 120.0° |
| CAQ | CAX | H23 | 119.4° | 120.0° |
| CAW | CAV | CAU | 119.6° | 120.0° |
| CAW | CAV | H21 | 120.2° | 120.0° |
| CAV | CAW | H22 | 120.1° | 120.0° |
| CAQ | CAP | NAS | 111.4° | 109.4° |
| CAP | CAQ | CAT | 119.5° | 120.0° |
| CAQ | CAP | H15 | 106.9° | 109.5° |
| NAS | CAP | H15 | 108.4° | 109.5° |
| CAP | NAS | H16 | 109.5° | 111.0° |
| CAP | NAS | H17 | 109.5° | 111.0° |
| CAQ | CAT | CAU | 120.7° | 120.0° |
| CAQ | CAT | H19 | 119.6° | 120.0° |
| CAV | CAU | CAT | 120.5° | 120.0° |
| CAV | CAU | H20 | 119.7° | 120.0° |
| CAU | CAV | H21 | 120.2° | 120.0° |
| CAU | CAT | H19 | 119.6° | 120.0° |
| CAT | CAU | H20 | 119.7° | 120.0° |
| H6 | CAG | H7 | 109.5° | 109.5° |
| H6 | CAG | H8 | 109.5° | 109.5° |
| H7 | CAG | H8 | 109.5° | 109.5° |
| H9 | CAF | H10 | 109.5° | 109.5° |
| H16 | NAS | H17 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAA | CB | NAC | CA | 133.7° | 119.4° |
| SAA | CB | NAC | H11 | 108.1° | 119.4° |
| SAA | CB | NAC | CAD | 82.9° | 44.7° |
| SAA | CB | CA | H11 | 116.8° | 121.2° |
| CB | SAA | CAF | CAE | 38.5° | 45.4° |
| SAA | CB | CA | C | 163.2° | 62.7° |
| SAA | CB | CA | N | 92.0° | 177.3° |
| SAA | CB | NAC | H3 | 158.3° | 135.3° |
| CB | SAA | CAF | H9 | 159.4° | 74.7° |
| CB | SAA | CAF | H10 | 82.4° | 165.3° |
| SAA | CB | CA | H12 | 25.8° | 57.3° |
| CAF | SAA | CB | NAC | 86.8° | 56.5° |
| CAF | SAA | CB | CA | 142.3° | 175.8° |
| SAA | CAF | CAE | CAD | 5.4° | 21.3° |
| SAA | CAF | CAE | H9 | 120.9° | 120.0° |
| SAA | CAF | CAE | H10 | 120.9° | 119.9° |
| SAA | CAF | CAE | CAG | 147.8° | 158.7° |
| SAA | CAF | H9 | H10 | 117.4° | 120.0° |
| CAF | SAA | CB | H11 | 23.9° | 63.0° |
| OAI | CAH | CAD | NAC | 63.8° | 89.5° |
| OAI | CAH | CAD | OAJ | 179.8° | 179.7° |
| OAI | CAH | CAD | CAE | 110.4° | 90.7° |
| OAI | CAH | OAJ | H1 | 0.0° | 0.0° |
| CB | NAC | CAD | H3 | 118.8° | 180.0° |
| NAC | CB | CA | H11 | 118.3° | 121.1° |
| CB | NAC | CAD | CAH | 161.5° | 165.2° |
| CB | NAC | CAD | CAE | 24.0° | 14.6° |
| NAC | CB | CA | C | 38.3° | 55.0° |
| NAC | CB | CA | N | 143.1° | 65.0° |
| NAC | CB | CA | H12 | 99.0° | 175.0° |
| CAD | NAC | CB | CA | 143.4° | 164.2° |
| NAC | CAD | CAH | CAE | 174.2° | 179.8° |
| NAC | CAD | CAH | OAJ | 116.0° | 90.8° |
| NAC | CAD | CAE | CAF | 21.5° | 0.6° |
| NAC | CAD | CAE | CAG | 162.9° | 179.4° |
| CAD | NAC | CB | H11 | 25.2° | 74.7° |
| CB | CA | C | N | 95.7° | 120.0° |
| CB | CA | C | H12 | 136.4° | 120.0° |
| CB | CA | N | H12 | 116.9° | 120.0° |
| CB | CA | C | O | 71.1° | 120.1° |
| CB | CA | N | CAO | 97.4° | 155.0° |
| CA | CB | NAC | H3 | 24.6° | 15.8° |
| CB | CA | C | H13 | 108.9° | 60.0° |
| CB | CA | N | H14 | 82.6° | 24.9° |
| CAH | CAD | CAE | CAF | 152.4° | 179.1° |
| CAH | CAD | CAE | CAG | 11.0° | 0.8° |
| CAD | CAH | OAJ | H1 | 179.7° | 179.7° |
| CAH | CAD | NAC | H3 | 42.7° | 14.8° |
| OAJ | CAH | CAD | CAE | 69.8° | 89.0° |
| CAD | CAE | CAF | CAG | 142.4° | 180.0° |
| CAE | CAD | NAC | H3 | 142.8° | 165.5° |
| CAD | CAE | CAG | H6 | 180.0° | 84.7° |
| CAD | CAE | CAG | H7 | 60.0° | 155.3° |
| CAD | CAE | CAG | H8 | 60.0° | 35.3° |
| CAD | CAE | CAF | H9 | 115.4° | 98.7° |
| CAD | CAE | CAF | H10 | 126.3° | 141.2° |
| CAF | CAE | CAG | H6 | 34.6° | 95.4° |
| CAF | CAE | CAG | H7 | 154.6° | 24.6° |
| CAF | CAE | CAG | H8 | 85.4° | 144.6° |
| CAE | CAF | H9 | H10 | 117.3° | 120.0° |
| C | CA | N | H12 | 128.6° | 120.0° |
| CA | C | O | H13 | 180.0° | 179.9° |
| C | CA | N | CAO | 148.1° | 85.0° |
| C | CA | CB | H11 | 80.0° | 176.1° |
| C | CA | N | H14 | 31.9° | 95.1° |
| CA | N | CAO | OAR | 3.0° | 0.0° |
| N | CA | C | O | 24.6° | 0.0° |
| CA | N | CAO | H14 | 180.0° | 179.9° |
| CA | N | CAO | CAP | 177.8° | 180.0° |
| N | CA | CB | H11 | 24.8° | 56.1° |
| N | CA | C | H13 | 155.4° | 179.9° |
| OAR | CAO | N | CAP | 179.2° | 180.0° |
| OAR | CAO | CAP | CAQ | 81.7° | 100.0° |
| OAR | CAO | CAP | NAS | 43.5° | 20.0° |
| OAR | CAO | N | H14 | 177.0° | 179.9° |
| OAR | CAO | CAP | H15 | 161.8° | 140.0° |
| O | C | CA | H12 | 152.5° | 120.0° |
| CAE | CAG | H6 | H7 | 120.0° | 120.0° |
| CAE | CAG | H6 | H8 | 120.0° | 120.0° |
| CAE | CAG | H7 | H8 | 120.0° | 120.0° |
| CAG | CAE | CAF | H9 | 27.0° | 81.2° |
| CAG | CAE | CAF | H10 | 91.3° | 38.8° |
| N | CAO | CAP | CAQ | 99.1° | 80.1° |
| N | CAO | CAP | NAS | 135.8° | 160.0° |
| CAO | N | CA | H12 | 19.4° | 35.0° |
| N | CAO | CAP | H15 | 17.4° | 40.0° |
| CAO | CAP | CAQ | CAX | 51.8° | 79.7° |
| CAO | CAP | CAQ | NAS | 125.2° | 119.9° |
| CAO | CAP | CAQ | H15 | 116.6° | 120.0° |
| CAO | CAP | NAS | H15 | 117.4° | 120.0° |
| CAO | CAP | CAQ | CAT | 128.3° | 100.0° |
| CAP | CAO | N | H14 | 2.2° | 0.1° |
| CAO | CAP | NAS | H16 | 180.0° | 176.0° |
| CAO | CAP | NAS | H17 | 60.0° | 59.9° |
| CAW | CAX | CAQ | H23 | 180.0° | 179.5° |
| CAX | CAW | CAV | H22 | 180.0° | 179.8° |
| CAW | CAX | CAQ | CAP | 179.4° | 179.8° |
| CAW | CAX | CAQ | CAT | 0.6° | 0.5° |
| CAX | CAW | CAV | CAU | 1.1° | 0.3° |
| CAX | CAW | CAV | H21 | 179.0° | 179.8° |
| CAQ | CAX | CAW | CAV | 1.2° | 0.5° |
| CAX | CAQ | CAP | CAT | 179.9° | 179.7° |
| CAX | CAQ | CAP | NAS | 73.4° | 40.2° |
| CAX | CAQ | CAT | CAU | 0.2° | 0.3° |
| CAX | CAQ | CAP | H15 | 168.4° | 160.3° |
| CAX | CAQ | CAT | H19 | 179.8° | 179.8° |
| CAQ | CAX | CAW | H22 | 178.8° | 179.7° |
| CAW | CAV | CAU | H21 | 180.0° | 179.9° |
| CAW | CAV | CAU | CAT | 0.3° | 0.0° |
| CAW | CAV | CAU | H20 | 179.7° | 180.0° |
| CAV | CAW | CAX | H23 | 178.8° | 180.0° |
| CAQ | CAP | NAS | H15 | 117.3° | 120.0° |
| CAP | CAQ | CAT | CAU | 179.7° | 180.0° |
| CAQ | CAP | NAS | H16 | 54.7° | 64.0° |
| CAQ | CAP | NAS | H17 | 65.2° | 60.0° |
| CAP | CAQ | CAT | H19 | 0.3° | 0.0° |
| CAP | CAQ | CAX | H23 | 0.6° | 0.2° |
| NAS | CAP | CAQ | CAT | 106.5° | 140.0° |
| CAP | NAS | H16 | H17 | 120.0° | 124.0° |
| CAQ | CAT | CAU | CAV | 0.3° | 0.0° |
| CAQ | CAT | CAU | H19 | 180.0° | 179.9° |
| CAT | CAQ | CAP | H15 | 11.7° | 20.0° |
| CAQ | CAT | CAU | H20 | 179.7° | 180.0° |
| CAT | CAQ | CAX | H23 | 179.4° | 180.0° |
| CAV | CAU | CAT | H20 | 180.0° | 180.0° |
| CAV | CAU | CAT | H19 | 179.6° | 180.0° |
| CAU | CAV | CAW | H22 | 179.0° | 179.9° |
| CAT | CAU | CAV | H21 | 179.7° | 180.0° |
| H3 | NAC | CB | H11 | 93.6° | 105.3° |
| H6 | CAG | H7 | H8 | 120.0° | 120.0° |
| H11 | CB | CA | H12 | 142.7° | 63.9° |
| H12 | CA | C | H13 | 27.5° | 59.9° |
| H12 | CA | N | H14 | 160.5° | 145.0° |
| H15 | CAP | NAS | H16 | 62.6° | 56.0° |
| H15 | CAP | NAS | H17 | 177.4° | 180.0° |
| H19 | CAT | CAU | H20 | 0.3° | 0.0° |
| H20 | CAU | CAV | H21 | 0.3° | 0.1° |
| H21 | CAV | CAW | H22 | 1.0° | 0.0° |
| H22 | CAW | CAX | H23 | 1.2° | 0.2° |
