1SJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | CAP | doub | 1.21Å | 1.22Å | |
| NAE | CAQ | doub | 1.30Å | 1.32Å | |
| CAJ | CAT | sing | 1.53Å | 1.55Å | |
| CAJ | CAA | sing | 1.53Å | 1.56Å | |
| CAT | CAK | sing | 1.53Å | 1.56Å | |
| CAT | OAO | sing | 1.43Å | 1.45Å | |
| CAK | CAB | sing | 1.53Å | 1.53Å | |
| NAN | CAP | sing | 1.35Å | 1.34Å | |
| NAN | CAW | sing | 1.46Å | 1.47Å | |
| CAP | CAC | sing | 1.51Å | 1.48Å | |
| CAQ | NAD | sing | 1.37Å | 1.33Å | |
| CAQ | NAM | sing | 1.37Å | 1.36Å | |
| CAV | OAO | sing | 1.43Å | 1.40Å | |
| CAV | CAW | sing | 1.53Å | 1.54Å | |
| CAV | CAL | sing | 1.53Å | 1.51Å | |
| CAW | CAU | sing | 1.53Å | 1.54Å | |
| CAU | NAM | sing | 1.46Å | 1.49Å | |
| CAU | CAI | sing | 1.50Å | 1.41Å | |
| CAL | CAS | sing | 1.50Å | 1.41Å | |
| CAI | CAS | doub | 1.32Å | 1.43Å | |
| CAS | CAR | sing | 1.47Å | 1.42Å | |
| OAG | CAR | doub | 1.22Å | 1.24Å | |
| CAR | OAH | sing | 1.35Å | 1.25Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAV | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| OAH | H16 | sing | 0.97Å | 0.95Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAU | H19 | sing | 1.09Å | 1.10Å | |
| NAM | H20 | sing | 0.97Å | 1.00Å | |
| NAE | H21 | sing | 0.97Å | 1.00Å | |
| NAD | H22 | sing | 0.97Å | 1.00Å | |
| NAD | H23 | sing | 0.97Å | 1.00Å | |
| CAW | H24 | sing | 1.09Å | 1.10Å | |
| NAN | H25 | sing | 0.97Å | 1.00Å | |
| CAC | H26 | sing | 1.09Å | 1.10Å | |
| CAC | H27 | sing | 1.09Å | 1.10Å | |
| CAC | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAF | CAP | NAN | 126.1° | 120.0° |
| OAF | CAP | CAC | 118.7° | 120.0° |
| NAE | CAQ | NAD | 116.9° | 120.0° |
| NAE | CAQ | NAM | 121.7° | 120.0° |
| CAQ | NAE | H21 | 112.0° | 120.0° |
| CAT | CAJ | CAA | 110.1° | 109.5° |
| CAJ | CAT | CAK | 109.2° | 109.5° |
| CAJ | CAT | OAO | 113.0° | 109.5° |
| CAT | CAJ | H4 | 109.3° | 109.5° |
| CAT | CAJ | H5 | 109.3° | 109.4° |
| CAJ | CAT | H6 | 107.7° | 109.4° |
| CAJ | CAA | H1 | 109.5° | 109.5° |
| CAJ | CAA | H2 | 109.5° | 109.5° |
| CAJ | CAA | H3 | 109.5° | 109.4° |
| CAA | CAJ | H4 | 109.3° | 109.5° |
| CAA | CAJ | H5 | 109.3° | 109.4° |
| CAK | CAT | OAO | 110.0° | 109.5° |
| CAT | CAK | CAB | 111.6° | 109.5° |
| CAK | CAT | H6 | 107.7° | 109.5° |
| CAT | CAK | H7 | 108.9° | 109.5° |
| CAT | CAK | H8 | 108.9° | 109.4° |
| CAT | OAO | CAV | 113.3° | 113.9° |
| OAO | CAT | H6 | 109.1° | 109.5° |
| CAB | CAK | H7 | 108.9° | 109.5° |
| CAB | CAK | H8 | 108.9° | 109.5° |
| CAK | CAB | H9 | 109.5° | 109.5° |
| CAK | CAB | H10 | 109.5° | 109.4° |
| CAK | CAB | H11 | 109.5° | 109.5° |
| CAP | NAN | CAW | 125.0° | 120.0° |
| NAN | CAP | CAC | 115.2° | 120.0° |
| CAP | NAN | H25 | 117.5° | 120.0° |
| NAN | CAW | CAV | 110.1° | 109.6° |
| NAN | CAW | CAU | 108.0° | 109.7° |
| NAN | CAW | H24 | 109.9° | 109.9° |
| CAW | NAN | H25 | 117.5° | 120.0° |
| CAP | CAC | H26 | 109.5° | 109.5° |
| CAP | CAC | H27 | 109.5° | 109.5° |
| CAP | CAC | H28 | 109.5° | 109.4° |
| NAD | CAQ | NAM | 121.4° | 120.0° |
| CAQ | NAD | H22 | 120.0° | 120.0° |
| CAQ | NAD | H23 | 120.0° | 120.0° |
| CAQ | NAM | CAU | 126.5° | 120.0° |
| CAQ | NAM | H20 | 116.7° | 120.0° |
| OAO | CAV | CAW | 110.7° | 109.6° |
| OAO | CAV | CAL | 104.7° | 109.6° |
| OAO | CAV | H12 | 111.4° | 109.7° |
| CAW | CAV | CAL | 110.9° | 108.5° |
| CAV | CAW | CAU | 111.0° | 108.5° |
| CAW | CAV | H12 | 109.4° | 109.6° |
| CAV | CAW | H24 | 109.0° | 109.6° |
| CAV | CAL | CAS | 114.8° | 110.2° |
| CAL | CAV | H12 | 109.8° | 109.8° |
| CAV | CAL | H13 | 108.1° | 109.4° |
| CAV | CAL | H14 | 108.1° | 109.3° |
| CAW | CAU | NAM | 107.2° | 109.4° |
| CAW | CAU | CAI | 111.4° | 110.1° |
| CAW | CAU | H19 | 106.1° | 109.2° |
| CAU | CAW | H24 | 108.9° | 109.6° |
| NAM | CAU | CAI | 117.3° | 109.4° |
| NAM | CAU | H19 | 106.6° | 109.4° |
| CAU | NAM | H20 | 116.8° | 120.0° |
| CAU | CAI | CAS | 123.3° | 123.8° |
| CAU | CAI | H17 | 118.4° | 118.0° |
| CAI | CAU | H19 | 107.6° | 109.3° |
| CAL | CAS | CAI | 121.5° | 123.8° |
| CAL | CAS | CAR | 113.3° | 118.1° |
| CAS | CAL | H13 | 108.1° | 109.4° |
| CAS | CAL | H14 | 108.1° | 109.3° |
| CAI | CAS | CAR | 125.1° | 118.1° |
| CAS | CAI | H17 | 118.4° | 118.2° |
| CAS | CAR | OAG | 118.2° | 120.0° |
| CAS | CAR | OAH | 124.9° | 120.0° |
| OAG | CAR | OAH | 116.9° | 120.0° |
| CAR | OAH | H16 | 109.5° | 117.0° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAJ | H5 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H9 | CAB | H10 | 109.5° | 109.5° |
| H9 | CAB | H11 | 109.4° | 109.4° |
| H10 | CAB | H11 | 109.4° | 109.5° |
| H13 | CAL | H14 | 109.4° | 109.2° |
| H22 | NAD | H23 | 120.0° | 120.0° |
| H26 | CAC | H27 | 109.4° | 109.5° |
| H26 | CAC | H28 | 109.4° | 109.5° |
| H27 | CAC | H28 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAF | CAP | NAN | CAC | 179.9° | 179.9° |
| OAF | CAP | NAN | CAW | 179.3° | 0.0° |
| OAF | CAP | NAN | H25 | 0.7° | 179.9° |
| OAF | CAP | CAC | H26 | 0.0° | 90.1° |
| OAF | CAP | CAC | H27 | 120.0° | 30.0° |
| OAF | CAP | CAC | H28 | 120.0° | 150.0° |
| NAE | CAQ | NAD | NAM | 179.9° | 180.0° |
| NAE | CAQ | NAM | CAU | 0.8° | 0.1° |
| NAE | CAQ | NAM | H20 | 179.2° | 180.0° |
| NAE | CAQ | NAD | H22 | 179.9° | 180.0° |
| NAE | CAQ | NAD | H23 | 0.1° | 0.0° |
| CAT | CAJ | CAA | H4 | 120.1° | 120.0° |
| CAT | CAJ | CAA | H5 | 120.1° | 119.9° |
| CAJ | CAT | CAK | OAO | 124.6° | 120.0° |
| CAJ | CAT | CAK | H6 | 116.7° | 119.9° |
| CAJ | CAT | OAO | H6 | 119.8° | 120.0° |
| CAJ | CAT | CAK | CAB | 162.3° | 174.2° |
| CAJ | CAT | OAO | CAV | 71.6° | 143.5° |
| CAT | CAJ | CAA | H1 | 180.0° | 60.0° |
| CAT | CAJ | CAA | H2 | 60.0° | 180.0° |
| CAT | CAJ | CAA | H3 | 60.0° | 60.1° |
| CAT | CAJ | H4 | H5 | 119.7° | 120.0° |
| CAJ | CAT | CAK | H7 | 77.4° | 54.1° |
| CAJ | CAT | CAK | H8 | 42.1° | 65.8° |
| CAA | CAJ | CAT | CAK | 59.0° | 175.0° |
| CAA | CAJ | CAT | OAO | 63.8° | 65.0° |
| CAJ | CAA | H1 | H2 | 120.0° | 120.0° |
| CAJ | CAA | H1 | H3 | 120.0° | 120.0° |
| CAJ | CAA | H2 | H3 | 120.0° | 119.9° |
| CAA | CAJ | H4 | H5 | 119.7° | 120.0° |
| CAA | CAJ | CAT | H6 | 175.7° | 55.1° |
| CAK | CAT | OAO | H6 | 117.9° | 120.0° |
| CAT | CAK | CAB | H7 | 120.3° | 120.0° |
| CAT | CAK | CAB | H8 | 120.3° | 120.0° |
| CAK | CAT | OAO | CAV | 166.1° | 96.5° |
| CAK | CAT | CAJ | H4 | 61.1° | 55.0° |
| CAK | CAT | CAJ | H5 | 179.1° | 65.1° |
| CAT | CAK | H7 | H8 | 119.1° | 119.9° |
| CAT | CAK | CAB | H9 | 180.0° | 55.7° |
| CAT | CAK | CAB | H10 | 60.0° | 64.3° |
| CAT | CAK | CAB | H11 | 60.0° | 175.6° |
| OAO | CAT | CAK | CAB | 37.8° | 65.8° |
| CAT | OAO | CAV | CAW | 114.6° | 157.8° |
| CAT | OAO | CAV | CAL | 125.9° | 83.3° |
| OAO | CAT | CAJ | H4 | 176.1° | 175.0° |
| OAO | CAT | CAJ | H5 | 56.4° | 54.9° |
| OAO | CAT | CAK | H7 | 158.1° | 174.1° |
| OAO | CAT | CAK | H8 | 82.5° | 54.2° |
| CAT | OAO | CAV | H12 | 7.3° | 37.4° |
| CAB | CAK | CAT | H6 | 80.9° | 54.3° |
| CAB | CAK | H7 | H8 | 119.0° | 120.0° |
| CAK | CAB | H9 | H10 | 120.0° | 119.9° |
| CAK | CAB | H9 | H11 | 120.0° | 120.0° |
| CAK | CAB | H10 | H11 | 120.0° | 120.0° |
| CAP | NAN | CAW | H25 | 180.0° | 180.0° |
| CAP | NAN | CAW | CAV | 127.4° | 140.2° |
| CAP | NAN | CAW | CAU | 111.3° | 100.8° |
| CAP | NAN | CAW | H24 | 7.4° | 19.7° |
| NAN | CAP | CAC | H26 | 179.9° | 90.0° |
| NAN | CAP | CAC | H27 | 60.1° | 150.0° |
| NAN | CAP | CAC | H28 | 59.9° | 30.0° |
| CAW | NAN | CAP | CAC | 0.6° | 180.0° |
| NAN | CAW | CAV | OAO | 68.4° | 52.5° |
| NAN | CAW | CAV | CAU | 119.5° | 119.7° |
| NAN | CAW | CAV | H24 | 120.6° | 120.7° |
| NAN | CAW | CAV | CAL | 175.8° | 172.2° |
| NAN | CAW | CAU | H24 | 119.2° | 120.7° |
| NAN | CAW | CAU | NAM | 61.7° | 70.3° |
| NAN | CAW | CAU | CAI | 168.7° | 169.4° |
| NAN | CAW | CAV | H12 | 54.7° | 67.9° |
| NAN | CAW | CAU | H19 | 52.0° | 49.3° |
| CAC | CAP | NAN | H25 | 179.4° | 0.0° |
| CAP | CAC | H26 | H27 | 120.0° | 120.0° |
| CAP | CAC | H26 | H28 | 120.0° | 120.0° |
| CAP | CAC | H27 | H28 | 120.0° | 120.0° |
| NAD | CAQ | NAM | CAU | 179.2° | 179.9° |
| NAD | CAQ | NAM | H20 | 0.8° | 0.0° |
| NAD | CAQ | NAE | H21 | 180.0° | 179.9° |
| CAQ | NAD | H22 | H23 | 180.0° | 179.9° |
| CAQ | NAM | CAU | CAW | 85.4° | 154.3° |
| CAQ | NAM | CAU | H20 | 180.0° | 179.9° |
| CAQ | NAM | CAU | CAI | 148.4° | 85.0° |
| CAQ | NAM | CAU | H19 | 27.8° | 34.8° |
| NAM | CAQ | NAE | H21 | 0.0° | 0.1° |
| NAM | CAQ | NAD | H22 | 0.0° | 0.0° |
| NAM | CAQ | NAD | H23 | 180.0° | 180.0° |
| OAO | CAV | CAW | CAL | 115.7° | 119.7° |
| OAO | CAV | CAW | H12 | 123.1° | 120.4° |
| OAO | CAV | CAL | H12 | 119.7° | 120.6° |
| OAO | CAV | CAW | CAU | 172.0° | 172.3° |
| OAO | CAV | CAL | CAS | 162.7° | 169.5° |
| CAV | OAO | CAT | H6 | 48.2° | 23.5° |
| OAO | CAV | CAL | H13 | 41.9° | 49.2° |
| OAO | CAV | CAL | H14 | 76.5° | 70.4° |
| OAO | CAV | CAW | H24 | 52.1° | 68.1° |
| CAW | CAV | CAL | H12 | 120.9° | 119.8° |
| CAV | CAW | CAU | H24 | 119.9° | 119.6° |
| CAV | CAW | CAU | NAM | 177.5° | 170.0° |
| CAV | CAW | CAU | CAI | 47.9° | 49.7° |
| CAW | CAV | CAL | CAS | 43.3° | 49.8° |
| CAW | CAV | CAL | H13 | 77.6° | 70.4° |
| CAW | CAV | CAL | H14 | 164.1° | 170.0° |
| CAV | CAW | CAU | H19 | 68.9° | 70.4° |
| CAV | CAW | NAN | H25 | 52.6° | 39.8° |
| CAL | CAV | CAW | CAU | 56.3° | 68.1° |
| CAV | CAL | CAS | H13 | 120.8° | 120.3° |
| CAV | CAL | CAS | H14 | 120.8° | 120.2° |
| CAV | CAL | CAS | CAI | 22.8° | 17.3° |
| CAV | CAL | CAS | CAR | 153.6° | 162.8° |
| CAV | CAL | H13 | H14 | 117.5° | 119.7° |
| CAL | CAV | CAW | H24 | 63.6° | 51.6° |
| CAW | CAU | NAM | CAI | 126.2° | 120.7° |
| CAW | CAU | NAM | H19 | 113.2° | 119.5° |
| CAW | CAU | CAI | H19 | 115.8° | 120.0° |
| CAW | CAU | CAI | CAS | 28.1° | 17.2° |
| CAU | CAW | CAV | H12 | 64.8° | 51.9° |
| CAW | CAU | CAI | H17 | 151.9° | 162.9° |
| CAW | CAU | NAM | H20 | 94.6° | 25.8° |
| CAU | CAW | NAN | H25 | 68.7° | 79.2° |
| NAM | CAU | CAI | H19 | 120.1° | 119.7° |
| NAM | CAU | CAI | CAS | 152.2° | 137.4° |
| NAM | CAU | CAI | H17 | 27.8° | 42.6° |
| NAM | CAU | CAW | H24 | 57.6° | 50.4° |
| CAU | CAI | CAS | CAL | 15.8° | 0.4° |
| CAU | CAI | CAS | H17 | 180.0° | 180.0° |
| CAU | CAI | CAS | CAR | 160.2° | 179.6° |
| CAI | CAU | NAM | H20 | 31.6° | 94.9° |
| CAI | CAU | CAW | H24 | 72.0° | 69.9° |
| CAL | CAS | CAI | CAR | 176.0° | 179.9° |
| CAL | CAS | CAR | OAG | 30.5° | 180.0° |
| CAL | CAS | CAR | OAH | 149.6° | 0.0° |
| CAS | CAL | CAV | H12 | 77.7° | 69.9° |
| CAS | CAL | H13 | H14 | 117.6° | 119.6° |
| CAL | CAS | CAI | H17 | 164.2° | 179.6° |
| CAI | CAS | CAR | OAG | 145.8° | 0.0° |
| CAI | CAS | CAR | OAH | 34.1° | 180.0° |
| CAI | CAS | CAL | H13 | 98.0° | 103.0° |
| CAI | CAS | CAL | H14 | 143.6° | 137.4° |
| CAS | CAI | CAU | H19 | 87.8° | 102.8° |
| CAS | CAR | OAG | OAH | 179.9° | 180.0° |
| CAR | CAS | CAL | H13 | 85.6° | 76.9° |
| CAR | CAS | CAL | H14 | 32.9° | 42.6° |
| CAS | CAR | OAH | H16 | 179.9° | 180.0° |
| CAR | CAS | CAI | H17 | 19.8° | 0.4° |
| OAG | CAR | OAH | H16 | 0.0° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAJ | H4 | 59.9° | 180.0° |
| H1 | CAA | CAJ | H5 | 59.9° | 60.0° |
| H2 | CAA | CAJ | H4 | 179.9° | 60.0° |
| H2 | CAA | CAJ | H5 | 60.1° | 60.1° |
| H3 | CAA | CAJ | H4 | 60.1° | 60.0° |
| H3 | CAA | CAJ | H5 | 179.9° | 180.0° |
| H4 | CAJ | CAT | H6 | 55.6° | 65.0° |
| H5 | CAJ | CAT | H6 | 64.2° | 175.0° |
| H6 | CAT | CAK | H7 | 39.4° | 65.8° |
| H6 | CAT | CAK | H8 | 158.8° | 174.2° |
| H7 | CAK | CAB | H9 | 59.7° | 175.7° |
| H7 | CAK | CAB | H10 | 179.7° | 55.7° |
| H7 | CAK | CAB | H11 | 60.3° | 64.3° |
| H8 | CAK | CAB | H9 | 59.7° | 64.3° |
| H8 | CAK | CAB | H10 | 60.3° | 175.7° |
| H8 | CAK | CAB | H11 | 179.7° | 55.7° |
| H9 | CAB | H10 | H11 | 120.0° | 120.0° |
| H12 | CAV | CAL | H13 | 161.5° | 169.8° |
| H12 | CAV | CAL | H14 | 43.1° | 50.2° |
| H12 | CAV | CAW | H24 | 175.3° | 171.5° |
| H17 | CAI | CAU | H19 | 92.3° | 77.1° |
| H19 | CAU | NAM | H20 | 152.2° | 145.3° |
| H19 | CAU | CAW | H24 | 171.2° | 170.0° |
| H24 | CAW | NAN | H25 | 172.6° | 160.3° |
| H26 | CAC | H27 | H28 | 119.9° | 120.0° |
