9B5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAP | CAL | doub | 1.29Å | 1.34Å | Aromatic |
| NAP | CAX | sing | 1.31Å | 1.34Å | Aromatic |
| CAL | SAS | sing | 1.71Å | 1.65Å | Aromatic |
| CAB | CAX | sing | 1.51Å | 1.54Å | |
| CAX | CAZ | doub | 1.35Å | 1.35Å | Aromatic |
| SAS | CAZ | sing | 1.76Å | 1.67Å | Aromatic |
| CAZ | CAY | sing | 1.48Å | 1.35Å | |
| CAY | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CAY | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAW | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAM | sing | 1.51Å | 1.42Å | |
| CAM | NAQ | sing | 1.47Å | 1.46Å | |
| NAQ | CAU | sing | 1.35Å | 1.35Å | |
| CAN | CBC | sing | 1.54Å | 1.53Å | |
| CAN | CBA | sing | 1.55Å | 1.52Å | |
| CAU | OAE | doub | 1.21Å | 1.24Å | |
| CAU | CBC | sing | 1.51Å | 1.41Å | |
| CBC | NBD | sing | 1.47Å | 1.51Å | |
| CBA | OAG | sing | 1.43Å | 1.45Å | |
| CBA | CAO | sing | 1.55Å | 1.51Å | |
| NBD | CAO | sing | 1.47Å | 1.51Å | |
| NBD | C | sing | 1.35Å | 1.35Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.46Å | 1.47Å | |
| N | CAT | sing | 1.35Å | 1.35Å | |
| OAD | CAT | doub | 1.21Å | 1.23Å | |
| CAT | CAA | sing | 1.51Å | 1.53Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| CA | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CBA | H11 | sing | 1.09Å | 1.10Å | |
| OAG | H12 | sing | 0.97Å | 0.95Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CBC | H15 | sing | 1.09Å | 1.10Å | |
| NAQ | H16 | sing | 0.97Å | 1.00Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAJ | H22 | sing | 1.08Å | 1.08Å | |
| CAL | H23 | sing | 1.08Å | 1.08Å | |
| CAB | H24 | sing | 1.09Å | 1.10Å | |
| CAB | H25 | sing | 1.09Å | 1.10Å | |
| CAB | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | NAP | CAX | 115.4° | 117.2° |
| NAP | CAL | SAS | 107.4° | 110.4° |
| NAP | CAL | H23 | 126.3° | 124.8° |
| NAP | CAX | CAB | 119.6° | 122.8° |
| NAP | CAX | CAZ | 114.1° | 114.2° |
| CAL | SAS | CAZ | 96.0° | 90.3° |
| SAS | CAL | H23 | 126.3° | 124.8° |
| CAB | CAX | CAZ | 126.3° | 122.9° |
| CAX | CAB | H24 | 109.5° | 109.5° |
| CAX | CAB | H25 | 109.5° | 109.4° |
| CAX | CAB | H26 | 109.5° | 109.5° |
| CAX | CAZ | SAS | 107.2° | 107.8° |
| CAX | CAZ | CAY | 128.2° | 126.1° |
| SAS | CAZ | CAY | 124.7° | 126.1° |
| CAZ | CAY | CAK | 119.7° | 120.1° |
| CAZ | CAY | CAJ | 122.3° | 120.1° |
| CAK | CAY | CAJ | 118.0° | 119.7° |
| CAY | CAK | CAI | 121.3° | 119.8° |
| CAY | CAK | H20 | 119.3° | 120.0° |
| CAY | CAJ | CAH | 120.9° | 119.8° |
| CAY | CAJ | H22 | 119.5° | 120.1° |
| CAK | CAI | CAW | 120.8° | 120.2° |
| CAK | CAI | H19 | 119.6° | 119.9° |
| CAI | CAK | H20 | 119.3° | 120.1° |
| CAJ | CAH | CAW | 121.0° | 120.1° |
| CAJ | CAH | H21 | 119.5° | 119.9° |
| CAH | CAJ | H22 | 119.6° | 120.0° |
| CAI | CAW | CAH | 117.9° | 120.3° |
| CAI | CAW | CAM | 123.6° | 119.9° |
| CAW | CAI | H19 | 119.6° | 119.9° |
| CAH | CAW | CAM | 118.5° | 119.8° |
| CAW | CAH | H21 | 119.4° | 119.9° |
| CAW | CAM | NAQ | 107.9° | 109.5° |
| CAW | CAM | H17 | 109.9° | 109.5° |
| CAW | CAM | H18 | 109.9° | 109.5° |
| CAM | NAQ | CAU | 121.5° | 120.0° |
| CAM | NAQ | H16 | 119.3° | 120.0° |
| NAQ | CAM | H17 | 109.9° | 109.4° |
| NAQ | CAM | H18 | 109.9° | 109.5° |
| NAQ | CAU | OAE | 123.5° | 120.0° |
| NAQ | CAU | CBC | 115.9° | 120.0° |
| CAU | NAQ | H16 | 119.3° | 120.0° |
| CBC | CAN | CBA | 107.1° | 103.0° |
| CAN | CBC | CAU | 107.8° | 109.8° |
| CAN | CBC | NBD | 105.7° | 107.3° |
| CBC | CAN | H13 | 110.1° | 110.7° |
| CBC | CAN | H14 | 110.1° | 110.8° |
| CAN | CBC | H15 | 109.6° | 109.8° |
| CAN | CBA | OAG | 110.0° | 111.0° |
| CAN | CBA | CAO | 105.1° | 101.6° |
| CAN | CBA | H11 | 110.0° | 111.0° |
| CBA | CAN | H13 | 110.1° | 111.0° |
| CBA | CAN | H14 | 110.0° | 110.4° |
| OAE | CAU | CBC | 120.6° | 120.0° |
| CAU | CBC | NBD | 112.3° | 110.2° |
| CAU | CBC | H15 | 111.3° | 110.0° |
| CBC | NBD | CAO | 108.3° | 108.7° |
| CBC | NBD | C | 123.4° | 125.6° |
| NBD | CBC | H15 | 109.8° | 109.7° |
| OAG | CBA | CAO | 110.7° | 111.0° |
| OAG | CBA | H11 | 110.9° | 110.9° |
| CBA | OAG | H12 | 109.5° | 114.0° |
| CBA | CAO | NBD | 107.2° | 104.9° |
| CBA | CAO | H9 | 110.0° | 110.4° |
| CBA | CAO | H10 | 110.0° | 110.4° |
| CAO | CBA | H11 | 110.0° | 111.0° |
| CAO | NBD | C | 128.2° | 125.7° |
| NBD | CAO | H9 | 110.0° | 110.4° |
| NBD | CAO | H10 | 110.0° | 110.3° |
| NBD | C | O | 122.9° | 120.0° |
| NBD | C | CA | 117.2° | 120.0° |
| O | C | CA | 119.8° | 120.0° |
| C | CA | CB | 107.2° | 109.5° |
| C | CA | N | 110.3° | 109.5° |
| C | CA | H5 | 109.7° | 109.4° |
| CB | CA | N | 109.2° | 109.5° |
| CB | CA | H5 | 109.8° | 109.5° |
| CA | CB | H6 | 109.5° | 109.5° |
| CA | CB | H7 | 109.5° | 109.5° |
| CA | CB | H8 | 109.5° | 109.5° |
| CA | N | CAT | 122.3° | 120.0° |
| CA | N | H4 | 118.8° | 120.0° |
| N | CA | H5 | 110.5° | 109.5° |
| N | CAT | OAD | 124.8° | 120.1° |
| N | CAT | CAA | 114.4° | 120.0° |
| CAT | N | H4 | 118.8° | 120.0° |
| OAD | CAT | CAA | 120.8° | 120.0° |
| CAT | CAA | H1 | 109.5° | 109.5° |
| CAT | CAA | H2 | 109.5° | 109.5° |
| CAT | CAA | H3 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H6 | CB | H7 | 109.5° | 109.4° |
| H6 | CB | H8 | 109.4° | 109.4° |
| H7 | CB | H8 | 109.5° | 109.5° |
| H9 | CAO | H10 | 109.5° | 110.3° |
| H13 | CAN | H14 | 109.5° | 110.8° |
| H17 | CAM | H18 | 109.5° | 109.5° |
| H24 | CAB | H25 | 109.5° | 109.5° |
| H24 | CAB | H26 | 109.4° | 109.5° |
| H25 | CAB | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAP | CAL | SAS | H23 | 180.0° | 180.0° |
| CAL | NAP | CAX | CAB | 179.9° | 180.0° |
| CAL | NAP | CAX | CAZ | 0.6° | 0.5° |
| NAP | CAL | SAS | CAZ | 0.4° | 0.0° |
| CAX | NAP | CAL | SAS | 0.1° | 0.2° |
| NAP | CAX | CAB | CAZ | 179.4° | 179.5° |
| NAP | CAX | CAZ | SAS | 0.9° | 0.4° |
| NAP | CAX | CAZ | CAY | 180.0° | 179.9° |
| CAX | NAP | CAL | H23 | 179.9° | 179.8° |
| NAP | CAX | CAB | H24 | 0.0° | 95.2° |
| NAP | CAX | CAB | H25 | 120.0° | 144.8° |
| NAP | CAX | CAB | H26 | 120.0° | 24.9° |
| CAL | SAS | CAZ | CAX | 0.7° | 0.3° |
| CAL | SAS | CAZ | CAY | 179.9° | 180.0° |
| CAB | CAX | CAZ | SAS | 179.7° | 180.0° |
| CAB | CAX | CAZ | CAY | 0.6° | 0.3° |
| CAX | CAB | H24 | H25 | 120.0° | 119.9° |
| CAX | CAB | H24 | H26 | 120.0° | 120.1° |
| CAX | CAB | H25 | H26 | 120.0° | 120.0° |
| CAX | CAZ | SAS | CAY | 179.1° | 179.7° |
| CAX | CAZ | CAY | CAK | 133.5° | 132.4° |
| CAX | CAZ | CAY | CAJ | 47.3° | 47.8° |
| CAZ | CAX | CAB | H24 | 179.4° | 85.3° |
| CAZ | CAX | CAB | H25 | 59.4° | 34.7° |
| CAZ | CAX | CAB | H26 | 60.6° | 154.6° |
| SAS | CAZ | CAY | CAK | 45.4° | 47.9° |
| SAS | CAZ | CAY | CAJ | 133.7° | 131.9° |
| CAZ | SAS | CAL | H23 | 179.6° | 179.9° |
| CAZ | CAY | CAK | CAJ | 179.2° | 179.8° |
| CAZ | CAY | CAK | CAI | 179.9° | 179.9° |
| CAZ | CAY | CAJ | CAH | 179.8° | 179.9° |
| CAZ | CAY | CAK | H20 | 0.2° | 0.0° |
| CAZ | CAY | CAJ | H22 | 0.2° | 0.0° |
| CAY | CAK | CAI | H20 | 180.0° | 180.0° |
| CAK | CAY | CAJ | CAH | 1.0° | 0.3° |
| CAY | CAK | CAI | CAW | 0.6° | 0.0° |
| CAY | CAK | CAI | H19 | 179.4° | 179.9° |
| CAK | CAY | CAJ | H22 | 179.0° | 179.7° |
| CAJ | CAY | CAK | CAI | 1.0° | 0.3° |
| CAY | CAJ | CAH | H22 | 180.0° | 180.0° |
| CAY | CAJ | CAH | CAW | 0.8° | 0.0° |
| CAJ | CAY | CAK | H20 | 179.0° | 179.8° |
| CAY | CAJ | CAH | H21 | 179.2° | 180.0° |
| CAK | CAI | CAW | H19 | 180.0° | 179.9° |
| CAK | CAI | CAW | CAH | 0.3° | 0.2° |
| CAK | CAI | CAW | CAM | 179.9° | 180.0° |
| CAJ | CAH | CAW | CAI | 0.4° | 0.2° |
| CAJ | CAH | CAW | H21 | 180.0° | 180.0° |
| CAJ | CAH | CAW | CAM | 179.8° | 180.0° |
| CAI | CAW | CAH | CAM | 179.8° | 179.8° |
| CAI | CAW | CAM | NAQ | 22.8° | 89.9° |
| CAI | CAW | CAM | H17 | 96.9° | 30.0° |
| CAI | CAW | CAM | H18 | 142.6° | 150.0° |
| CAW | CAI | CAK | H20 | 179.4° | 180.0° |
| CAI | CAW | CAH | H21 | 179.6° | 179.8° |
| CAH | CAW | CAM | NAQ | 157.5° | 90.3° |
| CAH | CAW | CAM | H17 | 82.8° | 149.7° |
| CAH | CAW | CAM | H18 | 37.7° | 29.7° |
| CAH | CAW | CAI | H19 | 179.7° | 179.7° |
| CAW | CAH | CAJ | H22 | 179.2° | 180.0° |
| CAW | CAM | NAQ | H17 | 119.7° | 120.0° |
| CAW | CAM | NAQ | H18 | 119.8° | 120.0° |
| CAW | CAM | NAQ | CAU | 92.0° | 180.0° |
| CAW | CAM | NAQ | H16 | 88.0° | 0.0° |
| CAW | CAM | H17 | H18 | 120.7° | 120.1° |
| CAM | CAW | CAI | H19 | 0.1° | 0.1° |
| CAM | CAW | CAH | H21 | 0.2° | 0.0° |
| CAM | NAQ | CAU | H16 | 180.0° | 180.0° |
| CAM | NAQ | CAU | OAE | 1.4° | 0.0° |
| CAM | NAQ | CAU | CBC | 177.6° | 180.0° |
| NAQ | CAM | H17 | H18 | 120.7° | 120.0° |
| NAQ | CAU | CBC | CAN | 87.9° | 61.5° |
| NAQ | CAU | OAE | CBC | 179.0° | 180.0° |
| NAQ | CAU | CBC | NBD | 156.0° | 179.4° |
| NAQ | CAU | CBC | H15 | 32.3° | 59.6° |
| CAU | NAQ | CAM | H17 | 148.2° | 60.0° |
| CAU | NAQ | CAM | H18 | 27.7° | 60.0° |
| CBC | CAN | CBA | H13 | 119.7° | 118.5° |
| CBC | CAN | CBA | H14 | 119.6° | 118.3° |
| CAN | CBC | CAU | OAE | 91.1° | 118.6° |
| CAN | CBC | CAU | NBD | 116.1° | 117.9° |
| CAN | CBC | CAU | H15 | 120.3° | 121.0° |
| CAN | CBC | NBD | H15 | 118.2° | 119.2° |
| CBC | CAN | CBA | OAG | 93.3° | 82.8° |
| CBC | CAN | CBA | CAO | 25.9° | 35.3° |
| CAN | CBC | NBD | CAO | 4.1° | 1.3° |
| CAN | CBC | NBD | C | 176.5° | 178.8° |
| CBC | CAN | CBA | H11 | 144.2° | 153.4° |
| CBC | CAN | H13 | H14 | 121.1° | 123.3° |
| CBA | CAN | CBC | CAU | 139.0° | 141.6° |
| CBA | CAN | CBC | NBD | 18.6° | 21.9° |
| CAN | CBA | OAG | CAO | 115.7° | 112.2° |
| CAN | CBA | OAG | H11 | 121.9° | 123.9° |
| CAN | CBA | CAO | H11 | 118.3° | 118.1° |
| CAN | CBA | CAO | NBD | 23.2° | 37.0° |
| CAN | CBA | CAO | H9 | 96.4° | 155.9° |
| CAN | CBA | CAO | H10 | 142.9° | 81.9° |
| CAN | CBA | OAG | H12 | 180.0° | 173.6° |
| CBA | CAN | H13 | H14 | 121.1° | 123.0° |
| CBA | CAN | CBC | H15 | 99.7° | 97.2° |
| OAE | CAU | CBC | NBD | 25.0° | 0.6° |
| OAE | CAU | CBC | H15 | 148.6° | 120.4° |
| OAE | CAU | NAQ | H16 | 178.6° | 180.0° |
| CAU | CBC | NBD | H15 | 124.5° | 121.2° |
| CAU | CBC | NBD | CAO | 121.5° | 118.2° |
| CAU | CBC | NBD | C | 59.2° | 61.7° |
| CAU | CBC | CAN | H13 | 19.3° | 99.7° |
| CAU | CBC | CAN | H14 | 101.4° | 23.6° |
| CBC | CAU | NAQ | H16 | 2.4° | 0.0° |
| CBC | NBD | CAO | CBA | 11.9° | 24.3° |
| CBC | NBD | CAO | C | 179.3° | 179.8° |
| CBC | NBD | C | O | 1.1° | 0.2° |
| CBC | NBD | C | CA | 177.9° | 179.7° |
| CBC | NBD | CAO | H9 | 107.7° | 143.2° |
| CBC | NBD | CAO | H10 | 131.6° | 94.6° |
| NBD | CBC | CAN | H13 | 101.0° | 140.6° |
| NBD | CBC | CAN | H14 | 138.2° | 96.1° |
| OAG | CBA | CAO | H11 | 122.9° | 123.8° |
| OAG | CBA | CAO | NBD | 95.5° | 81.1° |
| OAG | CBA | CAO | H9 | 144.8° | 37.8° |
| OAG | CBA | CAO | H10 | 24.1° | 160.0° |
| OAG | CBA | CAN | H13 | 147.0° | 35.7° |
| OAG | CBA | CAN | H14 | 26.3° | 158.9° |
| CBA | CAO | NBD | H9 | 119.6° | 118.9° |
| CBA | CAO | NBD | H10 | 119.7° | 118.9° |
| CBA | CAO | NBD | C | 167.4° | 155.9° |
| CBA | CAO | H9 | H10 | 121.0° | 122.3° |
| CAO | CBA | OAG | H12 | 64.2° | 61.4° |
| CAO | CBA | CAN | H13 | 93.8° | 153.8° |
| CAO | CBA | CAN | H14 | 145.5° | 83.0° |
| CAO | NBD | C | O | 179.6° | 179.9° |
| CAO | NBD | C | CA | 2.9° | 0.1° |
| NBD | CAO | H9 | H10 | 121.0° | 122.2° |
| NBD | CAO | CBA | H11 | 141.6° | 155.0° |
| CAO | NBD | CBC | H15 | 114.1° | 120.6° |
| NBD | C | O | CA | 176.7° | 180.0° |
| NBD | C | CA | CB | 85.3° | 59.9° |
| NBD | C | CA | N | 156.0° | 180.0° |
| NBD | C | CA | H5 | 33.9° | 60.0° |
| C | NBD | CAO | H9 | 73.0° | 37.0° |
| C | NBD | CAO | H10 | 47.8° | 85.2° |
| C | NBD | CBC | H15 | 65.3° | 59.6° |
| O | C | CA | CB | 91.6° | 120.0° |
| O | C | CA | N | 27.2° | 0.0° |
| O | C | CA | H5 | 149.2° | 120.0° |
| C | CA | CB | N | 119.5° | 120.0° |
| C | CA | CB | H5 | 119.1° | 119.9° |
| C | CA | N | H5 | 121.5° | 120.0° |
| C | CA | N | CAT | 85.0° | 155.0° |
| C | CA | N | H4 | 95.1° | 25.0° |
| C | CA | CB | H6 | 180.0° | 60.0° |
| C | CA | CB | H7 | 60.0° | 60.0° |
| C | CA | CB | H8 | 60.0° | 180.0° |
| CB | CA | N | H5 | 120.9° | 120.0° |
| CB | CA | N | CAT | 157.4° | 85.0° |
| CB | CA | N | H4 | 22.5° | 95.1° |
| CA | CB | H6 | H7 | 120.0° | 120.1° |
| CA | CB | H6 | H8 | 120.0° | 120.0° |
| CA | CB | H7 | H8 | 120.0° | 120.1° |
| CA | N | CAT | H4 | 180.0° | 179.9° |
| CA | N | CAT | OAD | 0.0° | 0.0° |
| CA | N | CAT | CAA | 179.8° | 180.0° |
| N | CA | CB | H6 | 60.5° | 60.0° |
| N | CA | CB | H7 | 59.6° | 180.0° |
| N | CA | CB | H8 | 179.6° | 60.0° |
| N | CAT | OAD | CAA | 179.8° | 180.0° |
| N | CAT | CAA | H1 | 179.8° | 179.9° |
| N | CAT | CAA | H2 | 59.8° | 60.0° |
| N | CAT | CAA | H3 | 60.2° | 60.0° |
| CAT | N | CA | H5 | 36.6° | 35.0° |
| OAD | CAT | CAA | H1 | 0.0° | 0.0° |
| OAD | CAT | CAA | H2 | 120.0° | 120.0° |
| OAD | CAT | CAA | H3 | 120.0° | 120.0° |
| OAD | CAT | N | H4 | 180.0° | 180.0° |
| CAT | CAA | H1 | H2 | 120.0° | 120.0° |
| CAT | CAA | H1 | H3 | 120.0° | 120.0° |
| CAT | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAT | N | H4 | 0.2° | 0.1° |
| H1 | CAA | H2 | H3 | 120.0° | 119.9° |
| H4 | N | CA | H5 | 143.4° | 144.9° |
| H5 | CA | CB | H6 | 60.9° | 180.0° |
| H5 | CA | CB | H7 | 179.1° | 60.0° |
| H5 | CA | CB | H8 | 59.1° | 60.1° |
| H6 | CB | H7 | H8 | 120.0° | 119.9° |
| H9 | CAO | CBA | H11 | 21.9° | 86.1° |
| H10 | CAO | CBA | H11 | 98.8° | 36.2° |
| H11 | CBA | OAG | H12 | 58.1° | 62.5° |
| H11 | CBA | CAN | H13 | 24.6° | 88.1° |
| H11 | CBA | CAN | H14 | 96.2° | 35.1° |
| H13 | CAN | CBC | H15 | 140.6° | 21.4° |
| H14 | CAN | CBC | H15 | 19.9° | 144.7° |
| H16 | NAQ | CAM | H17 | 31.8° | 120.0° |
| H16 | NAQ | CAM | H18 | 152.3° | 120.0° |
| H19 | CAI | CAK | H20 | 0.6° | 0.1° |
| H21 | CAH | CAJ | H22 | 0.8° | 0.0° |
| H24 | CAB | H25 | H26 | 119.9° | 120.0° |
