57I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBG | NBC | sing | 1.22Å | 1.49Å | |
| CBA | CAZ | doub | 1.38Å | 1.41Å | Aromatic |
| CBA | CBB | sing | 1.38Å | 1.41Å | Aromatic |
| CAZ | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| NBC | CBB | sing | 1.48Å | 1.39Å | |
| NBC | OBF | doub | 1.22Å | 1.37Å | |
| CBB | CAW | doub | 1.40Å | 1.44Å | Aromatic |
| CAY | CAX | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAX | sing | 1.40Å | 1.39Å | Aromatic |
| CAW | CAV | sing | 1.48Å | 1.40Å | |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O2 | CAV | sing | 1.35Å | 1.36Å | |
| O2 | C2 | sing | 1.45Å | 1.44Å | |
| CAV | OBE | doub | 1.21Å | 1.24Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| O5 | C1 | sing | 1.43Å | 1.48Å | |
| O3 | C3 | sing | 1.45Å | 1.48Å | |
| O3 | CAN | sing | 1.35Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| CAQ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | CAM | sing | 1.43Å | 1.44Å | |
| CAU | CAR | sing | 1.51Å | 1.40Å | |
| CAR | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.48Å | 1.37Å | |
| CAO | CAT | doub | 1.40Å | 1.40Å | Aromatic |
| CAN | OBD | doub | 1.21Å | 1.23Å | |
| CAS | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| CBA | H5 | sing | 1.08Å | 1.08Å | |
| CAZ | H6 | sing | 1.08Å | 1.08Å | |
| CAY | H7 | sing | 1.08Å | 1.08Å | |
| CAX | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| CAP | H17 | sing | 1.08Å | 1.08Å | |
| CAQ | H18 | sing | 1.08Å | 1.08Å | |
| CAU | H19 | sing | 1.09Å | 1.10Å | |
| CAU | H20 | sing | 1.09Å | 1.10Å | |
| CAU | H21 | sing | 1.09Å | 1.10Å | |
| CAS | H22 | sing | 1.08Å | 1.08Å | |
| CAT | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBG | NBC | CBB | 121.7° | 120.0° |
| OBG | NBC | OBF | 118.9° | 120.0° |
| CAZ | CBA | CBB | 120.2° | 120.1° |
| CBA | CAZ | CAY | 119.7° | 120.3° |
| CAZ | CBA | H5 | 119.9° | 119.9° |
| CBA | CAZ | H6 | 120.1° | 119.9° |
| CBA | CBB | NBC | 121.3° | 120.1° |
| CBA | CBB | CAW | 118.8° | 119.9° |
| CBB | CBA | H5 | 119.9° | 119.9° |
| CAZ | CAY | CAX | 121.1° | 120.2° |
| CAY | CAZ | H6 | 120.2° | 119.9° |
| CAZ | CAY | H7 | 119.4° | 119.9° |
| CBB | NBC | OBF | 118.6° | 120.0° |
| NBC | CBB | CAW | 119.8° | 120.1° |
| CBB | CAW | CAX | 120.4° | 119.7° |
| CBB | CAW | CAV | 124.2° | 120.1° |
| CAY | CAX | CAW | 119.7° | 119.8° |
| CAX | CAY | H7 | 119.4° | 119.9° |
| CAY | CAX | H8 | 120.1° | 120.0° |
| CAX | CAW | CAV | 115.3° | 120.2° |
| CAW | CAX | H8 | 120.1° | 120.1° |
| CAW | CAV | O2 | 114.6° | 120.0° |
| CAW | CAV | OBE | 121.2° | 120.1° |
| O4 | C4 | C5 | 109.0° | 109.6° |
| O4 | C4 | C3 | 108.8° | 109.5° |
| O4 | C4 | H1 | 110.0° | 109.6° |
| C4 | O4 | H15 | 109.5° | 114.0° |
| O6 | C6 | C5 | 107.5° | 109.4° |
| O6 | C6 | H3 | 110.0° | 109.4° |
| O6 | C6 | H4 | 110.0° | 109.4° |
| C6 | O6 | H14 | 109.5° | 113.9° |
| C6 | C5 | C4 | 109.8° | 109.5° |
| C6 | C5 | O5 | 113.6° | 109.5° |
| C6 | C5 | H2 | 107.4° | 109.5° |
| C5 | C6 | H3 | 110.0° | 109.5° |
| C5 | C6 | H4 | 110.0° | 109.5° |
| CAV | O2 | C2 | 115.6° | 117.0° |
| O2 | CAV | OBE | 124.2° | 120.0° |
| O2 | C2 | C3 | 109.8° | 109.5° |
| O2 | C2 | C1 | 111.2° | 109.5° |
| O2 | C2 | H9 | 110.6° | 109.5° |
| C5 | C4 | C3 | 112.2° | 109.2° |
| C4 | C5 | O5 | 110.2° | 109.4° |
| C5 | C4 | H1 | 108.6° | 109.5° |
| C4 | C5 | H2 | 107.5° | 109.5° |
| C4 | C3 | O3 | 112.6° | 109.6° |
| C4 | C3 | C2 | 112.8° | 109.0° |
| C3 | C4 | H1 | 108.3° | 109.5° |
| C4 | C3 | H16 | 107.3° | 109.6° |
| C5 | O5 | C1 | 109.5° | 114.1° |
| O5 | C5 | H2 | 108.2° | 109.5° |
| O5 | C1 | C2 | 112.0° | 109.4° |
| O5 | C1 | O1 | 110.8° | 109.5° |
| O5 | C1 | H10 | 109.3° | 109.5° |
| C3 | O3 | CAN | 106.7° | 117.0° |
| O3 | C3 | C2 | 108.9° | 109.5° |
| O3 | C3 | H16 | 108.0° | 109.7° |
| O3 | CAN | CAO | 115.5° | 120.0° |
| O3 | CAN | OBD | 123.6° | 120.0° |
| C3 | C2 | C1 | 106.9° | 109.2° |
| C3 | C2 | H9 | 109.0° | 109.6° |
| C2 | C3 | H16 | 107.1° | 109.5° |
| C2 | C1 | O1 | 106.3° | 109.5° |
| C1 | C2 | H9 | 109.1° | 109.5° |
| C2 | C1 | H10 | 108.4° | 109.4° |
| CAP | CAQ | CAR | 120.6° | 120.1° |
| CAQ | CAP | CAO | 120.4° | 119.9° |
| CAQ | CAP | H17 | 119.8° | 120.1° |
| CAP | CAQ | H18 | 119.7° | 120.0° |
| CAQ | CAR | CAU | 119.6° | 119.8° |
| CAQ | CAR | CAS | 119.4° | 120.3° |
| CAR | CAQ | H18 | 119.7° | 119.9° |
| CAP | CAO | CAN | 119.9° | 120.2° |
| CAP | CAO | CAT | 119.3° | 119.7° |
| CAO | CAP | H17 | 119.8° | 120.1° |
| C1 | O1 | CAM | 109.6° | 114.0° |
| O1 | C1 | H10 | 110.0° | 109.5° |
| O1 | CAM | H11 | 109.5° | 109.4° |
| O1 | CAM | H12 | 109.5° | 109.5° |
| O1 | CAM | H13 | 109.5° | 109.5° |
| CAU | CAR | CAS | 121.0° | 119.9° |
| CAR | CAU | H19 | 109.5° | 109.5° |
| CAR | CAU | H20 | 109.5° | 109.5° |
| CAR | CAU | H21 | 109.5° | 109.5° |
| CAR | CAS | CAT | 120.3° | 120.1° |
| CAR | CAS | H22 | 119.9° | 119.9° |
| CAN | CAO | CAT | 120.8° | 120.1° |
| CAO | CAN | OBD | 120.3° | 120.1° |
| CAO | CAT | CAS | 120.1° | 119.8° |
| CAO | CAT | H23 | 120.0° | 120.1° |
| CAT | CAS | H22 | 119.8° | 119.9° |
| CAS | CAT | H23 | 120.0° | 120.1° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H11 | CAM | H12 | 109.5° | 109.5° |
| H11 | CAM | H13 | 109.4° | 109.5° |
| H12 | CAM | H13 | 109.5° | 109.5° |
| H19 | CAU | H20 | 109.5° | 109.4° |
| H19 | CAU | H21 | 109.4° | 109.5° |
| H20 | CAU | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBG | NBC | CBB | CBA | 23.8° | 50.8° |
| OBG | NBC | CBB | OBF | 169.1° | 180.0° |
| OBG | NBC | CBB | CAW | 159.2° | 128.9° |
| CAZ | CBA | CBB | H5 | 180.0° | 179.9° |
| CBA | CAZ | CAY | H6 | 180.0° | 179.9° |
| CAZ | CBA | CBB | NBC | 178.8° | 179.9° |
| CAZ | CBA | CBB | CAW | 1.8° | 0.3° |
| CBA | CAZ | CAY | CAX | 0.6° | 0.1° |
| CBA | CAZ | CAY | H7 | 179.4° | 180.0° |
| CBB | CBA | CAZ | CAY | 0.6° | 0.1° |
| CBA | CBB | NBC | CAW | 177.0° | 179.7° |
| CBA | CBB | NBC | OBF | 145.3° | 129.2° |
| CBA | CBB | CAW | CAX | 3.1° | 0.5° |
| CBA | CBB | CAW | CAV | 179.9° | 179.7° |
| CBB | CBA | CAZ | H6 | 179.4° | 180.0° |
| CAZ | CAY | CAX | H7 | 180.0° | 179.9° |
| CAZ | CAY | CAX | CAW | 2.0° | 0.3° |
| CAY | CAZ | CBA | H5 | 179.4° | 180.0° |
| CAZ | CAY | CAX | H8 | 178.0° | 179.9° |
| NBC | CBB | CAW | CAX | 179.8° | 179.7° |
| NBC | CBB | CAW | CAV | 2.9° | 0.0° |
| NBC | CBB | CBA | H5 | 1.2° | 0.1° |
| OBF | NBC | CBB | CAW | 31.7° | 51.0° |
| CBB | CAW | CAX | CAY | 3.2° | 0.5° |
| CBB | CAW | CAX | CAV | 177.2° | 179.7° |
| CBB | CAW | CAV | O2 | 83.1° | 173.1° |
| CBB | CAW | CAV | OBE | 99.2° | 6.9° |
| CAW | CBB | CBA | H5 | 178.2° | 179.8° |
| CBB | CAW | CAX | H8 | 176.8° | 179.7° |
| CAY | CAX | CAW | H8 | 180.0° | 179.8° |
| CAY | CAX | CAW | CAV | 179.5° | 179.8° |
| CAX | CAY | CAZ | H6 | 179.3° | 179.9° |
| CAX | CAW | CAV | O2 | 94.0° | 6.6° |
| CAX | CAW | CAV | OBE | 83.7° | 173.4° |
| CAW | CAX | CAY | H7 | 178.0° | 179.8° |
| CAW | CAV | O2 | OBE | 177.7° | 180.0° |
| CAW | CAV | O2 | C2 | 160.3° | 180.0° |
| CAV | CAW | CAX | H8 | 0.5° | 0.0° |
| O4 | C4 | C5 | C6 | 60.4° | 57.7° |
| O4 | C4 | C5 | C3 | 120.6° | 120.0° |
| O4 | C4 | C5 | H1 | 119.8° | 120.2° |
| O4 | C4 | C3 | H1 | 119.5° | 120.2° |
| O4 | C4 | C5 | O5 | 65.5° | 62.3° |
| O4 | C4 | C3 | O3 | 53.2° | 56.9° |
| O4 | C4 | C3 | C2 | 70.5° | 63.0° |
| O4 | C4 | C5 | H2 | 176.9° | 177.7° |
| O4 | C4 | C3 | H16 | 171.8° | 177.2° |
| O6 | C6 | C5 | H3 | 119.7° | 119.9° |
| O6 | C6 | C5 | H4 | 119.7° | 119.9° |
| O6 | C6 | C5 | C4 | 174.8° | 175.0° |
| O6 | C6 | C5 | O5 | 50.9° | 65.1° |
| O6 | C6 | C5 | H2 | 68.7° | 55.0° |
| O6 | C6 | H3 | H4 | 120.9° | 120.0° |
| C6 | C5 | C4 | O5 | 125.9° | 120.0° |
| C6 | C5 | C4 | H2 | 116.5° | 120.1° |
| C6 | C5 | C4 | C3 | 179.1° | 177.6° |
| C6 | C5 | O5 | H2 | 119.1° | 120.1° |
| C6 | C5 | O5 | C1 | 174.2° | 178.9° |
| C6 | C5 | C4 | H1 | 59.4° | 62.5° |
| C5 | C6 | H3 | H4 | 120.9° | 120.1° |
| C5 | C6 | O6 | H14 | 180.0° | 179.9° |
| CAV | O2 | C2 | C3 | 129.7° | 150.3° |
| CAV | O2 | C2 | C1 | 112.2° | 90.0° |
| CAV | O2 | C2 | H9 | 9.3° | 30.1° |
| C2 | O2 | CAV | OBE | 17.4° | 0.0° |
| O2 | C2 | C3 | C4 | 71.2° | 62.9° |
| O2 | C2 | C1 | O5 | 62.3° | 62.3° |
| O2 | C2 | C3 | O3 | 54.5° | 56.9° |
| O2 | C2 | C3 | C1 | 120.8° | 119.9° |
| O2 | C2 | C3 | H9 | 121.4° | 120.2° |
| O2 | C2 | C1 | H9 | 122.4° | 120.2° |
| O2 | C2 | C1 | O1 | 58.9° | 57.7° |
| O2 | C2 | C1 | H10 | 177.0° | 177.7° |
| O2 | C2 | C3 | H16 | 171.0° | 177.2° |
| C5 | C4 | C3 | H1 | 119.8° | 119.9° |
| C4 | C5 | O5 | H2 | 117.2° | 120.0° |
| C4 | C5 | O5 | C1 | 62.1° | 61.2° |
| C5 | C4 | C3 | O3 | 173.8° | 176.9° |
| C5 | C4 | C3 | C2 | 50.1° | 57.0° |
| C4 | C5 | C6 | H3 | 55.1° | 55.1° |
| C4 | C5 | C6 | H4 | 65.5° | 65.0° |
| C5 | C4 | O4 | H15 | 180.0° | 59.9° |
| C5 | C4 | C3 | H16 | 67.5° | 62.8° |
| C3 | C4 | C5 | O5 | 55.1° | 57.6° |
| C4 | C3 | O3 | C2 | 125.8° | 119.5° |
| C4 | C3 | O3 | H16 | 118.2° | 120.3° |
| C4 | C3 | O3 | CAN | 124.9° | 90.0° |
| C4 | C3 | C2 | H16 | 117.8° | 119.8° |
| C4 | C3 | C2 | C1 | 49.6° | 57.0° |
| C3 | C4 | C5 | H2 | 62.6° | 62.3° |
| C4 | C3 | C2 | H9 | 167.4° | 176.9° |
| C3 | C4 | O4 | H15 | 57.4° | 179.7° |
| C5 | O5 | C1 | C2 | 65.6° | 61.1° |
| C5 | O5 | C1 | O1 | 175.9° | 178.9° |
| O5 | C5 | C4 | H1 | 174.7° | 177.5° |
| O5 | C5 | C6 | H3 | 68.8° | 175.0° |
| O5 | C5 | C6 | H4 | 170.6° | 54.9° |
| C5 | O5 | C1 | H10 | 54.5° | 58.8° |
| O5 | C1 | C2 | C3 | 57.6° | 57.6° |
| O5 | C1 | C2 | O1 | 121.1° | 120.0° |
| O5 | C1 | C2 | H10 | 120.7° | 120.0° |
| O5 | C1 | O1 | H10 | 120.9° | 120.1° |
| O5 | C1 | O1 | CAM | 142.1° | 65.0° |
| C1 | O5 | C5 | H2 | 55.1° | 58.8° |
| O5 | C1 | C2 | H9 | 175.4° | 177.6° |
| O3 | C3 | C2 | H16 | 116.5° | 120.3° |
| O3 | C3 | C2 | C1 | 175.3° | 176.8° |
| C3 | O3 | CAN | CAO | 153.7° | 180.0° |
| C3 | O3 | CAN | OBD | 34.6° | 0.0° |
| O3 | C3 | C4 | H1 | 66.3° | 63.3° |
| O3 | C3 | C2 | H9 | 66.9° | 63.2° |
| CAN | O3 | C3 | C2 | 109.2° | 150.4° |
| O3 | CAN | CAO | CAP | 44.4° | 0.3° |
| O3 | CAN | CAO | OBD | 172.0° | 180.0° |
| O3 | CAN | CAO | CAT | 135.4° | 180.0° |
| CAN | O3 | C3 | H16 | 6.7° | 30.2° |
| C3 | C2 | C1 | H9 | 117.8° | 120.0° |
| C3 | C2 | C1 | O1 | 178.7° | 177.6° |
| C2 | C3 | C4 | H1 | 170.0° | 176.9° |
| C3 | C2 | C1 | H10 | 63.1° | 62.4° |
| C2 | C1 | O1 | H10 | 117.1° | 120.0° |
| C2 | C1 | O1 | CAM | 96.0° | 175.0° |
| C1 | C2 | C3 | H16 | 68.2° | 62.9° |
| CAP | CAQ | CAR | H18 | 180.0° | 179.9° |
| CAQ | CAP | CAO | H17 | 180.0° | 180.0° |
| CAP | CAQ | CAR | CAU | 179.5° | 180.0° |
| CAP | CAQ | CAR | CAS | 0.4° | 0.1° |
| CAQ | CAP | CAO | CAN | 179.1° | 180.0° |
| CAQ | CAP | CAO | CAT | 0.6° | 0.3° |
| CAR | CAQ | CAP | CAO | 0.4° | 0.0° |
| CAQ | CAR | CAU | CAS | 179.9° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.6° | 0.2° |
| CAR | CAQ | CAP | H17 | 179.6° | 180.0° |
| CAQ | CAR | CAU | H19 | 90.0° | 90.0° |
| CAQ | CAR | CAU | H20 | 150.0° | 150.0° |
| CAQ | CAR | CAU | H21 | 29.9° | 30.0° |
| CAQ | CAR | CAS | H22 | 179.4° | 180.0° |
| CAP | CAO | CAN | CAT | 179.8° | 179.7° |
| CAP | CAO | CAN | OBD | 143.6° | 179.7° |
| CAP | CAO | CAT | CAS | 0.9° | 0.5° |
| CAO | CAP | CAQ | H18 | 179.6° | 180.0° |
| CAP | CAO | CAT | H23 | 179.1° | 179.7° |
| O1 | C1 | C2 | H9 | 63.5° | 62.4° |
| C1 | O1 | CAM | H11 | 180.0° | 60.0° |
| C1 | O1 | CAM | H12 | 60.0° | 180.0° |
| C1 | O1 | CAM | H13 | 60.0° | 60.0° |
| CAM | O1 | C1 | H10 | 21.1° | 55.0° |
| O1 | CAM | H11 | H12 | 120.0° | 120.0° |
| O1 | CAM | H11 | H13 | 120.0° | 120.0° |
| O1 | CAM | H12 | H13 | 120.0° | 120.0° |
| CAU | CAR | CAS | CAT | 179.3° | 179.7° |
| CAU | CAR | CAQ | H18 | 0.5° | 0.0° |
| CAR | CAU | H19 | H20 | 120.0° | 120.0° |
| CAR | CAU | H19 | H21 | 120.0° | 120.1° |
| CAR | CAU | H20 | H21 | 120.0° | 120.0° |
| CAU | CAR | CAS | H22 | 0.7° | 0.1° |
| CAR | CAS | CAT | CAO | 0.9° | 0.5° |
| CAR | CAS | CAT | H22 | 180.0° | 179.8° |
| CAS | CAR | CAQ | H18 | 179.6° | 180.0° |
| CAS | CAR | CAU | H19 | 90.0° | 89.9° |
| CAS | CAR | CAU | H20 | 30.0° | 30.0° |
| CAS | CAR | CAU | H21 | 150.0° | 150.0° |
| CAR | CAS | CAT | H23 | 179.1° | 179.8° |
| CAN | CAO | CAT | CAS | 178.9° | 179.7° |
| CAN | CAO | CAP | H17 | 0.8° | 0.0° |
| CAN | CAO | CAT | H23 | 1.1° | 0.0° |
| CAT | CAO | CAN | OBD | 36.7° | 0.0° |
| CAO | CAT | CAS | H23 | 180.0° | 179.7° |
| CAT | CAO | CAP | H17 | 179.4° | 179.7° |
| CAO | CAT | CAS | H22 | 179.1° | 179.7° |
| H1 | C4 | C5 | H2 | 57.1° | 57.5° |
| H1 | C4 | O4 | H15 | 61.1° | 60.2° |
| H1 | C4 | C3 | H16 | 52.3° | 57.1° |
| H2 | C5 | C6 | H3 | 171.6° | 65.0° |
| H2 | C5 | C6 | H4 | 51.1° | 174.9° |
| H3 | C6 | O6 | H14 | 60.3° | 60.0° |
| H4 | C6 | O6 | H14 | 60.3° | 60.1° |
| H5 | CBA | CAZ | H6 | 0.6° | 0.1° |
| H6 | CAZ | CAY | H7 | 0.7° | 0.2° |
| H7 | CAY | CAX | H8 | 2.0° | 0.0° |
| H9 | C2 | C1 | H10 | 54.7° | 57.6° |
| H9 | C2 | C3 | H16 | 49.6° | 57.1° |
| H11 | CAM | H12 | H13 | 120.0° | 120.1° |
| H17 | CAP | CAQ | H18 | 0.4° | 0.1° |
| H19 | CAU | H20 | H21 | 120.0° | 120.0° |
| H22 | CAS | CAT | H23 | 0.9° | 0.1° |
