6UB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAJ | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAZ | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CLAG | CAZ | sing | 1.74Å | 1.79Å | |
| CAZ | CBA | doub | 1.38Å | 1.46Å | Aromatic |
| CAK | CBA | sing | 1.38Å | 1.40Å | Aromatic |
| CBA | CBB | sing | 1.51Å | 1.66Å | |
| OAE | CAU | doub | 1.22Å | 1.15Å | |
| CBB | CAX | sing | 1.50Å | 1.55Å | |
| CBB | CAY | sing | 1.50Å | 1.58Å | |
| CAX | CAU | sing | 1.41Å | 1.66Å | |
| CAX | CAT | doub | 1.34Å | 1.37Å | |
| CAU | OAQ | sing | 1.35Å | 1.45Å | |
| CAY | CAV | sing | 1.41Å | 1.56Å | |
| CAY | CAW | doub | 1.34Å | 1.38Å | |
| CAL | OAS | sing | 1.43Å | 1.43Å | |
| CAL | CAA | sing | 1.53Å | 1.53Å | |
| CAV | OAF | doub | 1.22Å | 1.21Å | |
| CAV | OAS | sing | 1.35Å | 1.43Å | |
| NAP | CAT | sing | 1.37Å | 1.51Å | |
| NAP | CAW | sing | 1.37Å | 1.52Å | |
| CAT | CAC | sing | 1.51Å | 1.57Å | |
| CAW | C24 | sing | 1.51Å | 1.44Å | |
| OAQ | CAB | sing | 1.43Å | 1.43Å | |
| C24 | O25 | sing | 1.43Å | 1.46Å | |
| O25 | C26 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.58Å | |
| C27 | N28 | sing | 1.47Å | 1.47Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| NAP | H6 | sing | 0.97Å | 1.00Å | |
| CBB | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAB | H14 | sing | 1.09Å | 1.10Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAB | H16 | sing | 1.09Å | 1.10Å | |
| CAC | H17 | sing | 1.09Å | 1.10Å | |
| CAC | H18 | sing | 1.09Å | 1.10Å | |
| CAC | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| N28 | H26 | sing | 1.01Å | 1.00Å | |
| N28 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAH | CAI | 117.8° | 120.0° |
| CAH | CAJ | CAZ | 121.2° | 120.0° |
| CAJ | CAH | H12 | 121.1° | 120.0° |
| CAH | CAJ | H13 | 119.4° | 120.0° |
| CAH | CAI | CAK | 121.6° | 120.0° |
| CAH | CAI | H11 | 119.2° | 120.0° |
| CAI | CAH | H12 | 121.1° | 120.0° |
| CAJ | CAZ | CLAG | 109.3° | 120.0° |
| CAJ | CAZ | CBA | 123.5° | 119.9° |
| CAZ | CAJ | H13 | 119.4° | 120.0° |
| CAI | CAK | CBA | 123.3° | 120.0° |
| CAI | CAK | H10 | 118.3° | 120.0° |
| CAK | CAI | H11 | 119.2° | 120.0° |
| CLAG | CAZ | CBA | 127.2° | 120.1° |
| CAZ | CBA | CAK | 112.6° | 120.0° |
| CAZ | CBA | CBB | 129.1° | 120.0° |
| CAK | CBA | CBB | 118.1° | 120.0° |
| CBA | CAK | H10 | 118.4° | 120.0° |
| CBA | CBB | CAX | 125.2° | 109.2° |
| CBA | CBB | CAY | 120.0° | 109.0° |
| CBA | CBB | H9 | 98.7° | 109.2° |
| OAE | CAU | CAX | 115.7° | 120.0° |
| OAE | CAU | OAQ | 118.7° | 120.0° |
| CAX | CBB | CAY | 107.4° | 110.9° |
| CBB | CAX | CAU | 126.9° | 119.3° |
| CBB | CAX | CAT | 110.0° | 121.4° |
| CAX | CBB | H9 | 99.3° | 109.2° |
| CBB | CAY | CAV | 128.2° | 119.3° |
| CBB | CAY | CAW | 114.2° | 121.4° |
| CAY | CBB | H9 | 99.1° | 109.4° |
| CAU | CAX | CAT | 119.1° | 119.3° |
| CAX | CAU | OAQ | 125.6° | 120.0° |
| CAX | CAT | NAP | 117.1° | 120.9° |
| CAX | CAT | CAC | 123.8° | 119.5° |
| CAU | OAQ | CAB | 120.8° | 117.0° |
| CAV | CAY | CAW | 116.6° | 119.3° |
| CAY | CAV | OAF | 120.2° | 120.0° |
| CAY | CAV | OAS | 118.3° | 120.0° |
| CAY | CAW | NAP | 113.8° | 120.8° |
| CAY | CAW | C24 | 129.3° | 119.6° |
| OAS | CAL | CAA | 110.6° | 109.5° |
| CAL | OAS | CAV | 117.0° | 117.0° |
| OAS | CAL | H4 | 109.2° | 109.4° |
| OAS | CAL | H5 | 109.2° | 109.4° |
| CAL | CAA | H1 | 109.5° | 109.5° |
| CAL | CAA | H2 | 109.5° | 109.5° |
| CAL | CAA | H3 | 109.5° | 109.5° |
| CAA | CAL | H4 | 109.2° | 109.5° |
| CAA | CAL | H5 | 109.2° | 109.5° |
| OAF | CAV | OAS | 121.5° | 120.0° |
| CAT | NAP | CAW | 100.6° | 120.2° |
| NAP | CAT | CAC | 114.9° | 119.6° |
| CAT | NAP | H6 | 129.7° | 119.9° |
| NAP | CAW | C24 | 115.3° | 119.5° |
| CAW | NAP | H6 | 129.7° | 119.9° |
| CAT | CAC | H17 | 109.5° | 109.5° |
| CAT | CAC | H18 | 109.4° | 109.5° |
| CAT | CAC | H19 | 109.4° | 109.5° |
| CAW | C24 | O25 | 101.9° | 109.5° |
| CAW | C24 | H20 | 111.3° | 109.5° |
| CAW | C24 | H21 | 111.3° | 109.5° |
| OAQ | CAB | H14 | 109.5° | 109.5° |
| OAQ | CAB | H15 | 109.4° | 109.5° |
| OAQ | CAB | H16 | 109.5° | 109.4° |
| C24 | O25 | C26 | 114.8° | 114.0° |
| O25 | C24 | H20 | 111.3° | 109.5° |
| O25 | C24 | H21 | 111.3° | 109.5° |
| O25 | C26 | C27 | 108.5° | 109.4° |
| O25 | C26 | H22 | 109.7° | 109.4° |
| O25 | C26 | H23 | 109.7° | 109.4° |
| C26 | C27 | N28 | 110.7° | 109.5° |
| C27 | C26 | H22 | 109.7° | 109.5° |
| C27 | C26 | H23 | 109.7° | 109.5° |
| C26 | C27 | H24 | 109.2° | 109.4° |
| C26 | C27 | H25 | 109.2° | 109.5° |
| N28 | C27 | H24 | 109.2° | 109.5° |
| N28 | C27 | H25 | 109.2° | 109.5° |
| C27 | N28 | H26 | 109.5° | 111.0° |
| C27 | N28 | H27 | 109.4° | 111.0° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAL | H5 | 109.5° | 109.5° |
| H14 | CAB | H15 | 109.5° | 109.5° |
| H14 | CAB | H16 | 109.5° | 109.5° |
| H15 | CAB | H16 | 109.5° | 109.5° |
| H17 | CAC | H18 | 109.5° | 109.4° |
| H17 | CAC | H19 | 109.5° | 109.5° |
| H18 | CAC | H19 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.4° |
| H22 | C26 | H23 | 109.5° | 109.5° |
| H24 | C27 | H25 | 109.5° | 109.5° |
| H26 | N28 | H27 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAH | CAI | H12 | 180.0° | 179.8° |
| CAH | CAJ | CAZ | H13 | 180.0° | 179.8° |
| CAJ | CAH | CAI | CAK | 0.3° | 0.0° |
| CAH | CAJ | CAZ | CLAG | 179.5° | 180.0° |
| CAH | CAJ | CAZ | CBA | 1.5° | 0.5° |
| CAJ | CAH | CAI | H11 | 179.8° | 180.0° |
| CAI | CAH | CAJ | CAZ | 0.3° | 0.2° |
| CAH | CAI | CAK | H11 | 180.0° | 180.0° |
| CAH | CAI | CAK | CBA | 1.6° | 0.0° |
| CAH | CAI | CAK | H10 | 178.4° | 180.0° |
| CAI | CAH | CAJ | H13 | 179.7° | 180.0° |
| CAJ | CAZ | CLAG | CBA | 178.9° | 179.5° |
| CAJ | CAZ | CBA | CAK | 3.1° | 0.6° |
| CAJ | CAZ | CBA | CBB | 177.7° | 179.7° |
| CAZ | CAJ | CAH | H12 | 179.7° | 180.0° |
| CAI | CAK | CBA | CAZ | 3.1° | 0.3° |
| CAI | CAK | CBA | H10 | 180.0° | 180.0° |
| CAI | CAK | CBA | CBB | 178.3° | 180.0° |
| CAK | CAI | CAH | H12 | 179.7° | 179.7° |
| CLAG | CAZ | CBA | CAK | 178.2° | 179.9° |
| CLAG | CAZ | CBA | CBB | 3.5° | 0.2° |
| CLAG | CAZ | CAJ | H13 | 0.5° | 0.2° |
| CAZ | CBA | CAK | CBB | 175.3° | 179.7° |
| CAZ | CBA | CBB | CAX | 39.1° | 119.7° |
| CAZ | CBA | CBB | CAY | 174.8° | 119.1° |
| CAZ | CBA | CBB | H9 | 68.9° | 0.3° |
| CAZ | CBA | CAK | H10 | 176.9° | 179.7° |
| CBA | CAZ | CAJ | H13 | 178.5° | 179.7° |
| CAK | CBA | CBB | CAX | 146.5° | 60.0° |
| CAK | CBA | CBB | CAY | 0.4° | 61.2° |
| CAK | CBA | CBB | H9 | 105.5° | 179.4° |
| CBA | CAK | CAI | H11 | 178.4° | 180.0° |
| CBA | CBB | CAX | CAY | 149.7° | 120.1° |
| CBA | CBB | CAX | H9 | 107.6° | 119.4° |
| CBA | CBB | CAY | H9 | 105.6° | 119.3° |
| CBA | CBB | CAX | CAU | 32.4° | 75.8° |
| CBA | CBB | CAX | CAT | 170.4° | 104.4° |
| CBA | CBB | CAY | CAV | 36.3° | 75.7° |
| CBA | CBB | CAY | CAW | 155.2° | 104.6° |
| CBB | CBA | CAK | H10 | 1.6° | 0.0° |
| OAE | CAU | CAX | CBB | 37.3° | 179.8° |
| OAE | CAU | CAX | OAQ | 177.9° | 180.0° |
| OAE | CAU | CAX | CAT | 167.3° | 0.1° |
| OAE | CAU | OAQ | CAB | 75.6° | 0.0° |
| CAX | CBB | CAY | H9 | 102.8° | 120.5° |
| CBB | CAX | CAU | CAT | 155.4° | 179.8° |
| CBB | CAX | CAU | OAQ | 140.5° | 0.2° |
| CAX | CBB | CAY | CAV | 115.2° | 164.1° |
| CAX | CBB | CAY | CAW | 53.3° | 15.6° |
| CBB | CAX | CAT | NAP | 20.4° | 0.2° |
| CBB | CAX | CAT | CAC | 175.9° | 179.8° |
| CAY | CBB | CAX | CAU | 117.3° | 164.1° |
| CAY | CBB | CAX | CAT | 39.9° | 15.7° |
| CBB | CAY | CAV | CAW | 168.2° | 179.7° |
| CBB | CAY | CAV | OAF | 131.7° | 79.2° |
| CBB | CAY | CAV | OAS | 49.0° | 100.7° |
| CBB | CAY | CAW | NAP | 2.3° | 0.0° |
| CBB | CAY | CAW | C24 | 166.7° | 179.9° |
| CAU | CAX | CAT | NAP | 179.6° | 179.6° |
| CAU | CAX | CAT | CAC | 24.9° | 0.3° |
| CAX | CAU | OAQ | CAB | 106.6° | 180.0° |
| CAU | CAX | CBB | H9 | 140.0° | 43.6° |
| CAT | CAX | CAU | OAQ | 14.8° | 180.0° |
| CAX | CAT | NAP | CAC | 157.6° | 180.0° |
| CAX | CAT | NAP | CAW | 70.3° | 17.6° |
| CAX | CAT | NAP | H6 | 109.7° | 162.3° |
| CAT | CAX | CBB | H9 | 62.8° | 136.2° |
| CAX | CAT | CAC | H17 | 180.0° | 180.0° |
| CAX | CAT | CAC | H18 | 60.0° | 60.0° |
| CAX | CAT | CAC | H19 | 60.0° | 60.0° |
| CAU | OAQ | CAB | H14 | 180.0° | 60.0° |
| CAU | OAQ | CAB | H15 | 60.0° | 180.0° |
| CAU | OAQ | CAB | H16 | 60.0° | 60.0° |
| CAY | CAV | OAS | CAL | 159.0° | 180.0° |
| CAY | CAV | OAF | OAS | 179.3° | 179.9° |
| CAV | CAY | CAW | NAP | 167.6° | 179.6° |
| CAV | CAY | CAW | C24 | 3.2° | 0.4° |
| CAV | CAY | CBB | H9 | 141.9° | 43.6° |
| CAW | CAY | CAV | OAF | 60.0° | 100.5° |
| CAW | CAY | CAV | OAS | 119.3° | 79.6° |
| CAY | CAW | NAP | CAT | 54.3° | 17.7° |
| CAY | CAW | NAP | C24 | 166.7° | 179.9° |
| CAY | CAW | C24 | O25 | 160.1° | 114.7° |
| CAY | CAW | NAP | H6 | 125.7° | 162.3° |
| CAW | CAY | CBB | H9 | 49.6° | 136.1° |
| CAY | CAW | C24 | H20 | 41.4° | 125.3° |
| CAY | CAW | C24 | H21 | 81.1° | 5.3° |
| OAS | CAL | CAA | H4 | 120.2° | 120.0° |
| OAS | CAL | CAA | H5 | 120.2° | 120.0° |
| CAL | OAS | CAV | OAF | 21.7° | 0.1° |
| OAS | CAL | CAA | H1 | 180.0° | 180.0° |
| OAS | CAL | CAA | H2 | 60.0° | 60.0° |
| OAS | CAL | CAA | H3 | 60.0° | 60.0° |
| OAS | CAL | H4 | H5 | 119.5° | 119.9° |
| CAA | CAL | OAS | CAV | 157.2° | 180.0° |
| CAL | CAA | H1 | H2 | 120.0° | 120.0° |
| CAL | CAA | H1 | H3 | 120.0° | 120.0° |
| CAL | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAL | H4 | H5 | 119.5° | 120.0° |
| CAV | OAS | CAL | H4 | 82.6° | 59.9° |
| CAV | OAS | CAL | H5 | 37.1° | 60.0° |
| CAT | NAP | CAW | H6 | 180.0° | 180.0° |
| CAT | NAP | CAW | C24 | 112.4° | 162.4° |
| NAP | CAT | CAC | H17 | 24.0° | 0.0° |
| NAP | CAT | CAC | H18 | 95.9° | 120.0° |
| NAP | CAT | CAC | H19 | 144.0° | 120.0° |
| CAW | NAP | CAT | CAC | 132.1° | 162.4° |
| NAP | CAW | C24 | O25 | 4.1° | 65.4° |
| NAP | CAW | C24 | H20 | 122.9° | 54.6° |
| NAP | CAW | C24 | H21 | 114.7° | 174.6° |
| CAC | CAT | NAP | H6 | 47.9° | 17.7° |
| CAT | CAC | H17 | H18 | 120.0° | 120.0° |
| CAT | CAC | H17 | H19 | 120.0° | 120.0° |
| CAT | CAC | H18 | H19 | 120.0° | 120.0° |
| CAW | C24 | O25 | H20 | 118.8° | 120.0° |
| CAW | C24 | O25 | H21 | 118.8° | 120.0° |
| CAW | C24 | O25 | C26 | 111.0° | 179.9° |
| C24 | CAW | NAP | H6 | 67.6° | 17.6° |
| CAW | C24 | H20 | H21 | 123.5° | 120.0° |
| OAQ | CAB | H14 | H15 | 120.0° | 120.1° |
| OAQ | CAB | H14 | H16 | 120.0° | 120.0° |
| OAQ | CAB | H15 | H16 | 120.0° | 120.0° |
| C24 | O25 | C26 | C27 | 168.4° | 180.0° |
| O25 | C24 | H20 | H21 | 123.5° | 120.0° |
| C24 | O25 | C26 | H22 | 48.5° | 60.0° |
| C24 | O25 | C26 | H23 | 71.7° | 60.0° |
| O25 | C26 | C27 | H22 | 119.8° | 120.0° |
| O25 | C26 | C27 | H23 | 119.8° | 120.0° |
| O25 | C26 | C27 | N28 | 131.3° | 65.0° |
| C26 | O25 | C24 | H20 | 7.7° | 60.0° |
| C26 | O25 | C24 | H21 | 130.2° | 60.0° |
| O25 | C26 | H22 | H23 | 120.4° | 120.0° |
| O25 | C26 | C27 | H24 | 108.5° | 175.0° |
| O25 | C26 | C27 | H25 | 11.1° | 55.1° |
| C26 | C27 | N28 | H24 | 120.2° | 119.9° |
| C26 | C27 | N28 | H25 | 120.2° | 120.0° |
| C27 | C26 | H22 | H23 | 120.5° | 120.1° |
| C26 | C27 | H24 | H25 | 119.5° | 120.0° |
| C26 | C27 | N28 | H26 | 180.0° | 56.1° |
| C26 | C27 | N28 | H27 | 60.0° | 180.0° |
| N28 | C27 | C26 | H22 | 11.5° | 55.0° |
| N28 | C27 | C26 | H23 | 108.8° | 175.1° |
| N28 | C27 | H24 | H25 | 119.4° | 120.1° |
| C27 | N28 | H26 | H27 | 120.0° | 123.9° |
| H1 | CAA | H2 | H3 | 120.0° | 119.9° |
| H1 | CAA | CAL | H4 | 59.8° | 60.0° |
| H1 | CAA | CAL | H5 | 59.8° | 60.0° |
| H2 | CAA | CAL | H4 | 179.8° | 60.0° |
| H2 | CAA | CAL | H5 | 60.1° | 180.0° |
| H3 | CAA | CAL | H4 | 60.2° | 180.0° |
| H3 | CAA | CAL | H5 | 179.9° | 60.0° |
| H10 | CAK | CAI | H11 | 1.6° | 0.0° |
| H11 | CAI | CAH | H12 | 0.3° | 0.3° |
| H12 | CAH | CAJ | H13 | 0.3° | 0.2° |
| H14 | CAB | H15 | H16 | 120.0° | 120.0° |
| H17 | CAC | H18 | H19 | 120.0° | 120.0° |
| H22 | C26 | C27 | H24 | 131.7° | 65.0° |
| H22 | C26 | C27 | H25 | 108.7° | 175.0° |
| H23 | C26 | C27 | H24 | 11.3° | 55.1° |
| H23 | C26 | C27 | H25 | 131.0° | 64.9° |
| H24 | C27 | N28 | H26 | 59.8° | 63.9° |
| H24 | C27 | N28 | H27 | 179.8° | 60.0° |
| H25 | C27 | N28 | H26 | 59.8° | 176.1° |
| H25 | C27 | N28 | H27 | 60.2° | 60.0° |
