1S6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAV | sing | 1.51Å | 1.48Å | |
| OAQ | CAV | sing | 1.33Å | 1.40Å | Aromatic |
| OAQ | NAN | sing | 1.21Å | 1.42Å | Aromatic |
| CAV | CAY | doub | 1.37Å | 1.46Å | Aromatic |
| NAN | CAX | doub | 1.31Å | 1.37Å | Aromatic |
| OAF | CAU | doub | 1.22Å | 1.21Å | |
| CAY | CAU | sing | 1.47Å | 1.47Å | |
| CAY | CAX | sing | 1.48Å | 1.49Å | Aromatic |
| CAU | N | sing | 1.35Å | 1.31Å | |
| CAX | CAW | sing | 1.48Å | 1.47Å | |
| CAM | CAW | doub | 1.39Å | 1.42Å | Aromatic |
| CAM | CAK | sing | 1.38Å | 1.41Å | Aromatic |
| N | CA | sing | 1.46Å | 1.43Å | |
| CAW | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CA | C | sing | 1.51Å | 1.48Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CAK | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| C | OXT | doub | 1.21Å | 1.23Å | |
| CAL | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| CB | SAR | sing | 1.84Å | 1.78Å | |
| CB | NAP | sing | 1.49Å | 1.46Å | |
| SAR | CBC | sing | 1.84Å | 1.80Å | |
| CAI | CAJ | sing | 1.38Å | 1.43Å | Aromatic |
| NAP | CBB | sing | 1.47Å | 1.46Å | |
| CBC | CBB | sing | 1.54Å | 1.55Å | |
| CBC | CAB | sing | 1.53Å | 1.54Å | |
| CBC | CAC | sing | 1.53Å | 1.54Å | |
| CBB | CAT | sing | 1.51Å | 1.50Å | |
| CAT | OAE | doub | 1.21Å | 1.28Å | |
| CAT | OAH | sing | 1.34Å | 1.28Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| OAH | H14 | sing | 0.97Å | 0.95Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| CAL | H18 | sing | 1.08Å | 1.08Å | |
| CAM | H19 | sing | 1.08Å | 1.08Å | |
| NAP | H20 | sing | 1.01Å | 1.00Å | |
| CBB | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAV | OAQ | 120.2° | 126.7° |
| CAA | CAV | CAY | 135.1° | 126.7° |
| CAV | CAA | H5 | 109.5° | 109.4° |
| CAV | CAA | H6 | 109.5° | 109.4° |
| CAV | CAA | H7 | 109.5° | 109.4° |
| CAV | OAQ | NAN | 111.1° | 113.4° |
| OAQ | CAV | CAY | 104.7° | 106.6° |
| OAQ | NAN | CAX | 110.2° | 112.1° |
| CAV | CAY | CAU | 121.6° | 128.6° |
| CAV | CAY | CAX | 108.5° | 102.8° |
| NAN | CAX | CAY | 105.5° | 105.1° |
| NAN | CAX | CAW | 130.4° | 127.4° |
| OAF | CAU | CAY | 120.7° | 119.9° |
| OAF | CAU | N | 122.5° | 120.0° |
| CAU | CAY | CAX | 129.9° | 128.6° |
| CAY | CAU | N | 116.7° | 120.0° |
| CAY | CAX | CAW | 124.0° | 127.5° |
| CAU | N | CA | 118.9° | 120.0° |
| CAU | N | H2 | 120.5° | 120.0° |
| CAX | CAW | CAM | 115.1° | 120.1° |
| CAX | CAW | CAL | 123.6° | 120.1° |
| CAW | CAM | CAK | 121.6° | 119.9° |
| CAM | CAW | CAL | 121.3° | 119.7° |
| CAW | CAM | H19 | 119.2° | 120.1° |
| CAM | CAK | CAI | 117.6° | 120.1° |
| CAM | CAK | H17 | 121.2° | 120.0° |
| CAK | CAM | H19 | 119.2° | 120.0° |
| N | CA | C | 104.1° | 109.5° |
| N | CA | CB | 122.5° | 109.5° |
| CA | N | H2 | 120.6° | 120.0° |
| N | CA | H3 | 109.7° | 109.5° |
| CAW | CAL | CAJ | 117.4° | 119.9° |
| CAW | CAL | H18 | 121.3° | 120.0° |
| C | CA | CB | 101.6° | 109.5° |
| CA | C | OXT | 127.2° | 120.0° |
| CA | C | H1 | 116.4° | 120.0° |
| C | CA | H3 | 109.1° | 109.5° |
| CA | CB | SAR | 115.2° | 111.1° |
| CA | CB | NAP | 111.8° | 111.1° |
| CB | CA | H3 | 108.7° | 109.4° |
| CA | CB | H4 | 109.4° | 111.0° |
| CAK | CAI | CAJ | 120.2° | 120.2° |
| CAK | CAI | H15 | 119.9° | 119.9° |
| CAI | CAK | H17 | 121.2° | 119.9° |
| OXT | C | H1 | 116.4° | 120.0° |
| CAL | CAJ | CAI | 121.9° | 120.2° |
| CAL | CAJ | H16 | 119.0° | 119.9° |
| CAJ | CAL | H18 | 121.3° | 120.1° |
| SAR | CB | NAP | 103.7° | 100.9° |
| CB | SAR | CBC | 98.0° | 94.9° |
| SAR | CB | H4 | 106.3° | 111.1° |
| CB | NAP | CBB | 114.6° | 110.9° |
| NAP | CB | H4 | 110.2° | 111.2° |
| CB | NAP | H20 | 108.1° | 111.0° |
| SAR | CBC | CBB | 102.0° | 103.5° |
| SAR | CBC | CAB | 112.8° | 110.7° |
| SAR | CBC | CAC | 111.3° | 110.6° |
| CAJ | CAI | H15 | 119.9° | 119.9° |
| CAI | CAJ | H16 | 119.1° | 119.9° |
| NAP | CBB | CBC | 106.5° | 112.8° |
| NAP | CBB | CAT | 109.4° | 108.8° |
| CBB | NAP | H20 | 108.2° | 111.0° |
| NAP | CBB | H22 | 109.4° | 108.8° |
| CBB | CBC | CAB | 109.8° | 110.6° |
| CBB | CBC | CAC | 110.2° | 110.6° |
| CBC | CBB | CAT | 114.5° | 108.8° |
| CBC | CBB | H22 | 108.2° | 108.7° |
| CAB | CBC | CAC | 110.4° | 110.6° |
| CBC | CAB | H8 | 109.5° | 109.4° |
| CBC | CAB | H9 | 109.4° | 109.5° |
| CBC | CAB | H10 | 109.5° | 109.5° |
| CBC | CAC | H11 | 109.5° | 109.5° |
| CBC | CAC | H12 | 109.5° | 109.5° |
| CBC | CAC | H13 | 109.5° | 109.5° |
| CBB | CAT | OAE | 118.0° | 120.0° |
| CBB | CAT | OAH | 114.5° | 120.0° |
| CAT | CBB | H22 | 108.8° | 108.8° |
| OAE | CAT | OAH | 127.5° | 120.0° |
| CAT | OAH | H14 | 109.5° | 117.0° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H7 | 109.4° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.6° |
| H8 | CAB | H9 | 109.5° | 109.4° |
| H8 | CAB | H10 | 109.5° | 109.4° |
| H9 | CAB | H10 | 109.5° | 109.5° |
| H11 | CAC | H12 | 109.5° | 109.5° |
| H11 | CAC | H13 | 109.5° | 109.4° |
| H12 | CAC | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAV | OAQ | CAY | 179.2° | 179.9° |
| CAA | CAV | OAQ | NAN | 177.3° | 180.0° |
| CAA | CAV | CAY | CAU | 1.9° | 0.0° |
| CAA | CAV | CAY | CAX | 177.6° | 180.0° |
| CAV | CAA | H5 | H6 | 120.0° | 119.9° |
| CAV | CAA | H5 | H7 | 120.0° | 120.0° |
| CAV | CAA | H6 | H7 | 120.0° | 120.0° |
| CAV | OAQ | NAN | CAX | 1.7° | 0.1° |
| OAQ | CAV | CAY | CAU | 179.1° | 179.9° |
| OAQ | CAV | CAY | CAX | 1.4° | 0.0° |
| OAQ | CAV | CAA | H5 | 0.0° | 0.1° |
| OAQ | CAV | CAA | H6 | 120.0° | 120.0° |
| OAQ | CAV | CAA | H7 | 120.0° | 119.9° |
| NAN | OAQ | CAV | CAY | 1.9° | 0.1° |
| OAQ | NAN | CAX | CAY | 0.7° | 0.0° |
| OAQ | NAN | CAX | CAW | 174.4° | 180.0° |
| CAV | CAY | CAX | NAN | 0.5° | 0.0° |
| CAV | CAY | CAU | OAF | 85.8° | 90.0° |
| CAV | CAY | CAU | CAX | 179.4° | 180.0° |
| CAV | CAY | CAU | N | 98.0° | 90.0° |
| CAV | CAY | CAX | CAW | 175.9° | 180.0° |
| CAY | CAV | CAA | H5 | 179.0° | 180.0° |
| CAY | CAV | CAA | H6 | 61.0° | 60.1° |
| CAY | CAV | CAA | H7 | 59.0° | 60.0° |
| NAN | CAX | CAY | CAU | 179.9° | 180.0° |
| NAN | CAX | CAY | CAW | 175.5° | 180.0° |
| NAN | CAX | CAW | CAM | 118.1° | 35.0° |
| NAN | CAX | CAW | CAL | 58.8° | 144.3° |
| OAF | CAU | CAY | N | 176.2° | 180.0° |
| OAF | CAU | CAY | CAX | 94.8° | 90.0° |
| OAF | CAU | N | CA | 7.1° | 0.0° |
| OAF | CAU | N | H2 | 172.9° | 180.0° |
| CAU | CAY | CAX | CAW | 4.6° | 0.0° |
| CAY | CAU | N | CA | 176.8° | 180.0° |
| CAY | CAU | N | H2 | 3.2° | 0.0° |
| CAX | CAY | CAU | N | 81.4° | 90.0° |
| CAY | CAX | CAW | CAM | 56.2° | 145.0° |
| CAY | CAX | CAW | CAL | 126.9° | 35.7° |
| CAU | N | CA | H2 | 180.0° | 179.9° |
| CAU | N | CA | C | 154.5° | 85.0° |
| CAU | N | CA | CB | 91.4° | 155.0° |
| CAU | N | CA | H3 | 37.8° | 35.1° |
| CAX | CAW | CAM | CAL | 177.0° | 179.3° |
| CAX | CAW | CAM | CAK | 179.1° | 179.9° |
| CAX | CAW | CAL | CAJ | 179.9° | 179.8° |
| CAX | CAW | CAL | H18 | 0.1° | 0.2° |
| CAX | CAW | CAM | H19 | 0.9° | 0.7° |
| CAW | CAM | CAK | H19 | 180.0° | 179.2° |
| CAW | CAM | CAK | CAI | 1.0° | 0.5° |
| CAM | CAW | CAL | CAJ | 3.1° | 0.5° |
| CAW | CAM | CAK | H17 | 179.0° | 179.5° |
| CAM | CAW | CAL | H18 | 176.9° | 179.5° |
| CAK | CAM | CAW | CAL | 2.1° | 0.8° |
| CAM | CAK | CAI | H17 | 180.0° | 180.0° |
| CAM | CAK | CAI | CAJ | 0.9° | 0.1° |
| CAM | CAK | CAI | H15 | 179.1° | 179.7° |
| N | CA | C | CB | 128.2° | 120.0° |
| N | CA | C | H3 | 117.1° | 120.0° |
| N | CA | CB | H3 | 129.7° | 120.0° |
| N | CA | C | OXT | 35.3° | 0.1° |
| N | CA | CB | SAR | 11.5° | 61.5° |
| N | CA | CB | NAP | 106.5° | 173.0° |
| N | CA | C | H1 | 144.7° | 179.8° |
| N | CA | CB | H4 | 131.3° | 62.8° |
| CAW | CAL | CAJ | H18 | 180.0° | 180.0° |
| CAW | CAL | CAJ | CAI | 3.1° | 0.1° |
| CAW | CAL | CAJ | H16 | 176.9° | 180.0° |
| CAL | CAW | CAM | H19 | 177.9° | 180.0° |
| C | CA | CB | H3 | 115.0° | 120.0° |
| CA | C | OXT | H1 | 180.0° | 179.9° |
| C | CA | CB | SAR | 126.9° | 58.6° |
| C | CA | CB | NAP | 8.8° | 52.9° |
| C | CA | N | H2 | 25.4° | 95.0° |
| C | CA | CB | H4 | 113.4° | 177.2° |
| CB | CA | C | OXT | 92.9° | 119.9° |
| CA | CB | SAR | NAP | 122.5° | 117.9° |
| CA | CB | SAR | H4 | 121.4° | 124.1° |
| CA | CB | NAP | H4 | 121.9° | 124.2° |
| CA | CB | SAR | CBC | 120.6° | 152.5° |
| CA | CB | NAP | CBB | 98.7° | 160.4° |
| CB | CA | C | H1 | 87.1° | 60.2° |
| CB | CA | N | H2 | 88.6° | 25.0° |
| CA | CB | NAP | H20 | 22.1° | 36.5° |
| CAK | CAI | CAJ | CAL | 2.1° | 0.4° |
| CAK | CAI | CAJ | H15 | 180.0° | 179.7° |
| CAK | CAI | CAJ | H16 | 177.9° | 179.8° |
| CAI | CAK | CAM | H19 | 179.1° | 179.7° |
| OXT | C | CA | H3 | 152.4° | 120.1° |
| CAL | CAJ | CAI | H16 | 180.0° | 179.9° |
| CAL | CAJ | CAI | H15 | 177.9° | 180.0° |
| SAR | CB | NAP | H4 | 113.4° | 117.9° |
| SAR | CB | NAP | CBB | 26.1° | 42.5° |
| CB | SAR | CBC | CBB | 19.7° | 18.3° |
| CB | SAR | CBC | CAB | 137.4° | 136.9° |
| CB | SAR | CBC | CAC | 97.9° | 100.2° |
| SAR | CB | CA | H3 | 118.1° | 178.6° |
| SAR | CB | NAP | H20 | 146.8° | 81.5° |
| NAP | CB | SAR | CBC | 1.8° | 34.6° |
| CB | NAP | CBB | H20 | 120.8° | 123.9° |
| CB | NAP | CBB | CBC | 42.5° | 31.9° |
| CB | NAP | CBB | CAT | 166.7° | 89.0° |
| NAP | CB | CA | H3 | 123.9° | 67.0° |
| CB | NAP | CBB | H22 | 74.2° | 152.6° |
| SAR | CBC | CBB | NAP | 35.8° | 3.9° |
| SAR | CBC | CBB | CAB | 119.9° | 118.6° |
| SAR | CBC | CBB | CAC | 118.3° | 118.5° |
| SAR | CBC | CAB | CAC | 125.2° | 123.0° |
| SAR | CBC | CBB | CAT | 156.7° | 117.0° |
| CBC | SAR | CB | H4 | 118.0° | 83.3° |
| SAR | CBC | CAB | H8 | 180.0° | 58.6° |
| SAR | CBC | CAB | H9 | 60.0° | 178.5° |
| SAR | CBC | CAB | H10 | 60.0° | 61.4° |
| SAR | CBC | CAC | H11 | 180.0° | 61.5° |
| SAR | CBC | CAC | H12 | 60.0° | 178.5° |
| SAR | CBC | CAC | H13 | 60.0° | 58.5° |
| SAR | CBC | CBB | H22 | 81.7° | 124.7° |
| CAJ | CAI | CAK | H17 | 179.1° | 179.9° |
| CAI | CAJ | CAL | H18 | 176.9° | 179.9° |
| NAP | CBB | CBC | CAT | 121.0° | 120.9° |
| NAP | CBB | CBC | H22 | 117.5° | 120.8° |
| NAP | CBB | CBC | CAB | 155.7° | 114.7° |
| NAP | CBB | CBC | CAC | 82.5° | 122.4° |
| NAP | CBB | CAT | H22 | 119.4° | 118.4° |
| NAP | CBB | CAT | OAE | 20.6° | 18.5° |
| NAP | CBB | CAT | OAH | 159.1° | 161.5° |
| CBB | NAP | CB | H4 | 139.5° | 75.5° |
| CBB | CBC | CAB | CAC | 121.7° | 122.9° |
| CBC | CBB | CAT | H22 | 121.2° | 118.3° |
| CBC | CBB | CAT | OAE | 98.7° | 104.8° |
| CBC | CBB | CAT | OAH | 81.6° | 75.2° |
| CBB | CBC | CAB | H8 | 66.9° | 55.6° |
| CBB | CBC | CAB | H9 | 173.1° | 64.4° |
| CBB | CBC | CAB | H10 | 53.1° | 175.5° |
| CBB | CBC | CAC | H11 | 67.5° | 175.6° |
| CBB | CBC | CAC | H12 | 52.5° | 64.4° |
| CBB | CBC | CAC | H13 | 172.4° | 55.6° |
| CBC | CBB | NAP | H20 | 163.3° | 92.0° |
| CAB | CBC | CBB | CAT | 83.4° | 124.4° |
| CBC | CAB | H8 | H9 | 120.0° | 120.0° |
| CBC | CAB | H8 | H10 | 120.0° | 120.0° |
| CBC | CAB | H9 | H10 | 120.0° | 120.1° |
| CAB | CBC | CAC | H11 | 53.9° | 61.5° |
| CAB | CBC | CAC | H12 | 174.0° | 58.5° |
| CAB | CBC | CAC | H13 | 66.1° | 178.5° |
| CAB | CBC | CBB | H22 | 38.1° | 6.1° |
| CAC | CBC | CBB | CAT | 38.5° | 1.5° |
| CAC | CBC | CAB | H8 | 54.8° | 178.5° |
| CAC | CBC | CAB | H9 | 65.2° | 58.5° |
| CAC | CBC | CAB | H10 | 174.9° | 61.6° |
| CBC | CAC | H11 | H12 | 120.0° | 120.0° |
| CBC | CAC | H11 | H13 | 120.0° | 120.0° |
| CBC | CAC | H12 | H13 | 120.0° | 120.0° |
| CAC | CBC | CBB | H22 | 160.0° | 116.8° |
| CBB | CAT | OAE | OAH | 179.6° | 180.0° |
| CBB | CAT | OAH | H14 | 179.7° | 180.0° |
| CAT | CBB | NAP | H20 | 72.5° | 147.1° |
| OAE | CAT | OAH | H14 | 0.0° | 0.0° |
| OAE | CAT | CBB | H22 | 140.0° | 137.0° |
| OAH | CAT | CBB | H22 | 39.6° | 43.1° |
| H1 | C | CA | H3 | 27.6° | 59.8° |
| H2 | N | CA | H3 | 142.2° | 145.0° |
| H3 | CA | CB | H4 | 1.6° | 57.2° |
| H4 | CB | NAP | H20 | 99.8° | 160.6° |
| H5 | CAA | H6 | H7 | 120.0° | 120.1° |
| H8 | CAB | H9 | H10 | 120.0° | 120.0° |
| H11 | CAC | H12 | H13 | 120.0° | 120.0° |
| H15 | CAI | CAJ | H16 | 2.1° | 0.1° |
| H15 | CAI | CAK | H17 | 1.0° | 0.2° |
| H16 | CAJ | CAL | H18 | 3.2° | 0.0° |
| H17 | CAK | CAM | H19 | 1.0° | 0.3° |
| H20 | NAP | CBB | H22 | 46.5° | 28.7° |
