S17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD1 | CE1 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | CG | doub | 1.39Å | 1.39Å | Aromatic |
| CE1 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CZ | BR1 | sing | 1.89Å | 1.89Å | |
| CZ | CE2 | sing | 1.40Å | 1.40Å | Aromatic |
| CE2 | CD2 | doub | 1.39Å | 1.39Å | Aromatic |
| CD2 | CG | sing | 1.40Å | 1.40Å | Aromatic |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.54Å | 1.54Å | |
| CA | C | sing | 1.55Å | 1.55Å | |
| CA | N | sing | 1.49Å | 1.49Å | |
| C | O | doub | 1.23Å | 1.23Å | |
| C | OAT | sing | 1.37Å | 1.37Å | |
| OAT | CAA | sing | 1.44Å | 1.44Å | |
| N | CAV | sing | 1.35Å | 1.35Å | |
| CAV | OAC | doub | 1.23Å | 1.23Å | |
| CAV | CAP | sing | 1.53Å | 1.53Å | |
| CAP | CAN | sing | 1.53Å | 1.53Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| CAL | CAK | sing | 1.54Å | 1.54Å | |
| CAK | CAM | sing | 1.53Å | 1.53Å | |
| CAM | CAO | sing | 1.52Å | 1.52Å | |
| CAO | CAU | sing | 1.54Å | 1.54Å | |
| CAU | OAB | doub | 1.22Å | 1.22Å | |
| CAU | NAR | sing | 1.32Å | 1.32Å | |
| NAR | OAE | sing | 1.34Å | 1.34Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CB | HBC1 | sing | 1.10Å | 1.10Å | |
| CB | HBC2 | sing | 1.10Å | 1.10Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| N | H | sing | 1.00Å | 1.00Å | |
| CAA | HAA1 | sing | 1.10Å | 1.10Å | |
| CAA | HAA2 | sing | 1.10Å | 1.10Å | |
| CAA | HAA3 | sing | 1.10Å | 1.10Å | |
| CAP | HAP1 | sing | 1.10Å | 1.10Å | |
| CAP | HAP2 | sing | 1.10Å | 1.10Å | |
| CAN | HAN1 | sing | 1.10Å | 1.10Å | |
| CAN | HAN2 | sing | 1.10Å | 1.10Å | |
| CAL | HAL1 | sing | 1.10Å | 1.10Å | |
| CAL | HAL2 | sing | 1.10Å | 1.10Å | |
| CAK | HAK1 | sing | 1.10Å | 1.10Å | |
| CAK | HAK2 | sing | 1.10Å | 1.10Å | |
| CAM | HAM1 | sing | 1.10Å | 1.10Å | |
| CAM | HAM2 | sing | 1.10Å | 1.10Å | |
| CAO | HAO1 | sing | 1.10Å | 1.10Å | |
| CAO | HAO2 | sing | 1.10Å | 1.10Å | |
| NAR | HAR | sing | 1.00Å | 1.00Å | |
| OAE | HAE | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | CD1 | CG | 119.8° | 119.8° |
| CD1 | CE1 | CZ | 119.9° | 119.9° |
| CE1 | CD1 | HD1 | 120.1° | 120.1° |
| CD1 | CE1 | HE1 | 120.0° | 120.0° |
| CD1 | CG | CD2 | 120.5° | 120.5° |
| CD1 | CG | CB | 118.3° | 118.3° |
| CG | CD1 | HD1 | 120.1° | 120.1° |
| CE1 | CZ | BR1 | 118.9° | 118.9° |
| CE1 | CZ | CE2 | 120.6° | 120.6° |
| CZ | CE1 | HE1 | 120.1° | 120.1° |
| BR1 | CZ | CE2 | 120.5° | 120.5° |
| CZ | CE2 | CD2 | 119.5° | 119.5° |
| CZ | CE2 | HE2 | 120.3° | 120.3° |
| CE2 | CD2 | CG | 119.7° | 119.7° |
| CD2 | CE2 | HE2 | 120.3° | 120.3° |
| CE2 | CD2 | HD2 | 120.1° | 120.1° |
| CD2 | CG | CB | 121.2° | 121.2° |
| CG | CD2 | HD2 | 120.1° | 120.1° |
| CG | CB | CA | 115.9° | 115.9° |
| CG | CB | HBC1 | 107.4° | 107.4° |
| CG | CB | HBC2 | 105.9° | 105.9° |
| CB | CA | C | 111.3° | 111.3° |
| CB | CA | N | 112.5° | 112.5° |
| CA | CB | HBC1 | 107.4° | 107.4° |
| CA | CB | HBC2 | 105.9° | 105.9° |
| CB | CA | HA | 106.8° | 106.8° |
| C | CA | N | 111.4° | 111.4° |
| CA | C | O | 120.5° | 120.5° |
| CA | C | OAT | 120.5° | 120.5° |
| C | CA | HA | 107.9° | 107.9° |
| CA | N | CAV | 125.5° | 125.5° |
| N | CA | HA | 106.6° | 106.6° |
| CA | N | H | 117.2° | 117.3° |
| O | C | OAT | 119.0° | 119.0° |
| C | OAT | CAA | 113.1° | 113.1° |
| OAT | CAA | HAA1 | 109.5° | 109.5° |
| OAT | CAA | HAA2 | 109.5° | 109.5° |
| OAT | CAA | HAA3 | 109.4° | 109.4° |
| N | CAV | OAC | 125.6° | 125.6° |
| N | CAV | CAP | 114.6° | 114.6° |
| CAV | N | H | 117.2° | 117.2° |
| OAC | CAV | CAP | 119.8° | 119.8° |
| CAV | CAP | CAN | 113.3° | 113.3° |
| CAV | CAP | HAP1 | 108.2° | 108.2° |
| CAV | CAP | HAP2 | 107.4° | 107.4° |
| CAP | CAN | CAL | 110.7° | 110.7° |
| CAN | CAP | HAP1 | 108.2° | 108.2° |
| CAN | CAP | HAP2 | 107.3° | 107.3° |
| CAP | CAN | HAN1 | 109.1° | 109.1° |
| CAP | CAN | HAN2 | 108.8° | 108.8° |
| CAN | CAL | CAK | 113.2° | 113.2° |
| CAL | CAN | HAN1 | 109.0° | 109.0° |
| CAL | CAN | HAN2 | 108.8° | 108.8° |
| CAN | CAL | HAL1 | 108.3° | 108.3° |
| CAN | CAL | HAL2 | 107.4° | 107.4° |
| CAL | CAK | CAM | 113.2° | 113.2° |
| CAK | CAL | HAL1 | 108.2° | 108.2° |
| CAK | CAL | HAL2 | 107.4° | 107.4° |
| CAL | CAK | HAK1 | 108.2° | 108.2° |
| CAL | CAK | HAK2 | 107.4° | 107.4° |
| CAK | CAM | CAO | 111.7° | 111.7° |
| CAM | CAK | HAK1 | 108.2° | 108.2° |
| CAM | CAK | HAK2 | 107.4° | 107.4° |
| CAK | CAM | HAM1 | 108.7° | 108.7° |
| CAK | CAM | HAM2 | 108.2° | 108.2° |
| CAM | CAO | CAU | 113.7° | 113.7° |
| CAO | CAM | HAM1 | 108.7° | 108.7° |
| CAO | CAM | HAM2 | 108.2° | 108.2° |
| CAM | CAO | HAO1 | 108.1° | 108.1° |
| CAM | CAO | HAO2 | 107.1° | 107.1° |
| CAO | CAU | OAB | 120.7° | 120.7° |
| CAO | CAU | NAR | 116.8° | 116.8° |
| CAU | CAO | HAO1 | 108.1° | 108.1° |
| CAU | CAO | HAO2 | 107.1° | 107.1° |
| OAB | CAU | NAR | 122.5° | 122.5° |
| CAU | NAR | OAE | 118.6° | 118.6° |
| CAU | NAR | HAR | 120.7° | 120.7° |
| OAE | NAR | HAR | 120.7° | 120.7° |
| NAR | OAE | HAE | 109.5° | 109.5° |
| HBC1 | CB | HBC2 | 114.7° | 114.7° |
| HAA1 | CAA | HAA2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAP1 | CAP | HAP2 | 112.5° | 112.5° |
| HAN1 | CAN | HAN2 | 110.4° | 110.4° |
| HAL1 | CAL | HAL2 | 112.4° | 112.4° |
| HAK1 | CAK | HAK2 | 112.5° | 112.5° |
| HAM1 | CAM | HAM2 | 111.2° | 111.2° |
| HAO1 | CAO | HAO2 | 112.8° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | BR1 | 179.8° | 179.8° |
| CD1 | CE1 | CZ | CE2 | 0.5° | 0.5° |
| CE1 | CD1 | CG | CD2 | 0.8° | 0.8° |
| CE1 | CD1 | CG | CB | 179.0° | 179.0° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.0° |
| CD1 | CG | CD2 | CE2 | 1.2° | 1.2° |
| CD1 | CG | CD2 | CB | 178.1° | 178.1° |
| CD1 | CG | CB | CA | 101.0° | 101.0° |
| CG | CD1 | CE1 | HE1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | HD2 | 178.8° | 178.8° |
| CD1 | CG | CB | HBC1 | 139.0° | 139.0° |
| CD1 | CG | CB | HBC2 | 16.1° | 16.1° |
| CE1 | CZ | BR1 | CE2 | 179.7° | 179.7° |
| CE1 | CZ | CE2 | CD2 | 0.2° | 0.2° |
| CZ | CE1 | CD1 | HD1 | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.8° | 179.8° |
| BR1 | CZ | CE2 | CD2 | 179.9° | 179.9° |
| BR1 | CZ | CE1 | HE1 | 0.2° | 0.2° |
| BR1 | CZ | CE2 | HE2 | 0.1° | 0.1° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 180.0° |
| CZ | CE2 | CD2 | CG | 0.7° | 0.7° |
| CE2 | CZ | CE1 | HE1 | 179.5° | 179.5° |
| CZ | CE2 | CD2 | HD2 | 179.3° | 179.3° |
| CE2 | CD2 | CG | HD2 | 180.0° | 180.0° |
| CE2 | CD2 | CG | CB | 179.3° | 179.3° |
| CD2 | CG | CB | CA | 80.9° | 80.9° |
| CD2 | CG | CD1 | HD1 | 179.2° | 179.2° |
| CG | CD2 | CE2 | HE2 | 179.3° | 179.3° |
| CD2 | CG | CB | HBC1 | 39.2° | 39.2° |
| CD2 | CG | CB | HBC2 | 162.1° | 162.1° |
| CG | CB | CA | HBC1 | 120.0° | 120.0° |
| CG | CB | CA | HBC2 | 117.1° | 117.1° |
| CG | CB | CA | C | 69.9° | 69.9° |
| CG | CB | CA | N | 55.9° | 55.9° |
| CB | CG | CD1 | HD1 | 1.0° | 1.0° |
| CB | CG | CD2 | HD2 | 0.7° | 0.7° |
| CG | CB | HBC1 | HBC2 | 117.4° | 117.4° |
| CG | CB | CA | HA | 172.5° | 172.5° |
| CB | CA | C | N | 126.4° | 126.4° |
| CB | CA | C | HA | 116.8° | 116.8° |
| CB | CA | N | HA | 116.7° | 116.7° |
| CB | CA | C | O | 144.9° | 144.9° |
| CB | CA | C | OAT | 35.7° | 35.7° |
| CB | CA | N | CAV | 61.5° | 61.5° |
| CA | CB | HBC1 | HBC2 | 117.4° | 117.4° |
| CB | CA | N | H | 118.5° | 118.6° |
| C | CA | N | HA | 117.5° | 117.5° |
| CA | C | O | OAT | 179.4° | 179.4° |
| CA | C | OAT | CAA | 137.2° | 137.2° |
| C | CA | N | CAV | 172.8° | 172.8° |
| C | CA | CB | HBC1 | 170.1° | 170.1° |
| C | CA | CB | HBC2 | 47.1° | 47.1° |
| C | CA | N | H | 7.2° | 7.2° |
| N | CA | C | O | 18.5° | 18.5° |
| N | CA | C | OAT | 162.1° | 162.1° |
| CA | N | CAV | H | 180.0° | 180.0° |
| CA | N | CAV | OAC | 1.1° | 1.1° |
| CA | N | CAV | CAP | 179.5° | 179.5° |
| N | CA | CB | HBC1 | 64.1° | 64.1° |
| N | CA | CB | HBC2 | 173.0° | 173.0° |
| O | C | OAT | CAA | 42.2° | 42.2° |
| O | C | CA | HA | 98.3° | 98.3° |
| OAT | C | CA | HA | 81.1° | 81.1° |
| C | OAT | CAA | HAA1 | 143.8° | 143.8° |
| C | OAT | CAA | HAA2 | 96.2° | 96.2° |
| C | OAT | CAA | HAA3 | 23.8° | 23.8° |
| OAT | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAT | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAT | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| N | CAV | OAC | CAP | 179.4° | 179.4° |
| N | CAV | CAP | CAN | 139.7° | 139.7° |
| CAV | N | CA | HA | 55.3° | 55.3° |
| N | CAV | CAP | HAP1 | 19.7° | 19.7° |
| N | CAV | CAP | HAP2 | 102.0° | 102.0° |
| OAC | CAV | CAP | CAN | 40.9° | 40.9° |
| OAC | CAV | N | H | 178.9° | 178.9° |
| OAC | CAV | CAP | HAP1 | 160.9° | 160.9° |
| OAC | CAV | CAP | HAP2 | 77.4° | 77.4° |
| CAV | CAP | CAN | HAP1 | 120.0° | 120.0° |
| CAV | CAP | CAN | HAP2 | 118.3° | 118.3° |
| CAV | CAP | CAN | CAL | 135.8° | 135.8° |
| CAP | CAV | N | H | 0.6° | 0.5° |
| CAV | CAP | HAP1 | HAP2 | 118.5° | 118.5° |
| CAV | CAP | CAN | HAN1 | 104.3° | 104.3° |
| CAV | CAP | CAN | HAN2 | 16.3° | 16.3° |
| CAP | CAN | CAL | HAN1 | 120.0° | 120.0° |
| CAP | CAN | CAL | HAN2 | 119.5° | 119.5° |
| CAP | CAN | CAL | CAK | 85.0° | 85.0° |
| CAN | CAP | HAP1 | HAP2 | 118.4° | 118.4° |
| CAP | CAN | HAN1 | HAN2 | 119.5° | 119.5° |
| CAP | CAN | CAL | HAL1 | 155.0° | 155.0° |
| CAP | CAN | CAL | HAL2 | 33.4° | 33.4° |
| CAN | CAL | CAK | HAL1 | 120.0° | 120.0° |
| CAN | CAL | CAK | HAL2 | 118.4° | 118.4° |
| CAN | CAL | CAK | CAM | 81.9° | 81.9° |
| CAL | CAN | CAP | HAP1 | 15.8° | 15.8° |
| CAL | CAN | CAP | HAP2 | 105.9° | 105.9° |
| CAL | CAN | HAN1 | HAN2 | 119.5° | 119.5° |
| CAN | CAL | HAL1 | HAL2 | 118.5° | 118.5° |
| CAN | CAL | CAK | HAK1 | 158.1° | 158.1° |
| CAN | CAL | CAK | HAK2 | 36.5° | 36.5° |
| CAL | CAK | CAM | HAK1 | 120.0° | 120.0° |
| CAL | CAK | CAM | HAK2 | 118.4° | 118.4° |
| CAL | CAK | CAM | CAO | 73.9° | 73.9° |
| CAK | CAL | CAN | HAN1 | 35.0° | 35.0° |
| CAK | CAL | CAN | HAN2 | 155.5° | 155.5° |
| CAK | CAL | HAL1 | HAL2 | 118.5° | 118.5° |
| CAL | CAK | HAK1 | HAK2 | 118.5° | 118.5° |
| CAL | CAK | CAM | HAM1 | 166.1° | 166.1° |
| CAL | CAK | CAM | HAM2 | 45.2° | 45.2° |
| CAK | CAM | CAO | HAM1 | 120.0° | 120.0° |
| CAK | CAM | CAO | HAM2 | 119.1° | 119.1° |
| CAK | CAM | CAO | CAU | 130.0° | 130.0° |
| CAM | CAK | CAL | HAL1 | 38.1° | 38.1° |
| CAM | CAK | CAL | HAL2 | 159.7° | 159.7° |
| CAM | CAK | HAK1 | HAK2 | 118.5° | 118.5° |
| CAK | CAM | HAM1 | HAM2 | 119.1° | 119.1° |
| CAK | CAM | CAO | HAO1 | 110.0° | 110.0° |
| CAK | CAM | CAO | HAO2 | 11.8° | 11.8° |
| CAM | CAO | CAU | HAO1 | 120.0° | 120.0° |
| CAM | CAO | CAU | HAO2 | 118.1° | 118.1° |
| CAM | CAO | CAU | OAB | 146.5° | 146.5° |
| CAM | CAO | CAU | NAR | 33.5° | 33.5° |
| CAO | CAM | CAK | HAK1 | 46.1° | 46.1° |
| CAO | CAM | CAK | HAK2 | 167.8° | 167.8° |
| CAO | CAM | HAM1 | HAM2 | 119.1° | 119.1° |
| CAM | CAO | HAO1 | HAO2 | 118.3° | 118.2° |
| CAO | CAU | OAB | NAR | 179.9° | 179.9° |
| CAO | CAU | NAR | OAE | 179.9° | 179.9° |
| CAU | CAO | CAM | HAM1 | 10.0° | 10.0° |
| CAU | CAO | CAM | HAM2 | 110.9° | 110.9° |
| CAU | CAO | HAO1 | HAO2 | 118.2° | 118.3° |
| CAO | CAU | NAR | HAR | 0.1° | 0.1° |
| OAB | CAU | NAR | OAE | 0.2° | 0.2° |
| OAB | CAU | CAO | HAO1 | 93.5° | 93.5° |
| OAB | CAU | CAO | HAO2 | 28.3° | 28.3° |
| OAB | CAU | NAR | HAR | 179.8° | 179.8° |
| CAU | NAR | OAE | HAR | 180.0° | 180.0° |
| NAR | CAU | CAO | HAO1 | 86.5° | 86.5° |
| NAR | CAU | CAO | HAO2 | 151.6° | 151.6° |
| CAU | NAR | OAE | HAE | 77.4° | 77.4° |
| HD1 | CD1 | CE1 | HE1 | 0.0° | 0.0° |
| HE2 | CE2 | CD2 | HD2 | 0.7° | 0.7° |
| HBC1 | CB | CA | HA | 52.5° | 52.5° |
| HBC2 | CB | CA | HA | 70.4° | 70.4° |
| HA | CA | N | H | 124.8° | 124.7° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAP1 | CAP | CAN | HAN1 | 135.7° | 135.7° |
| HAP1 | CAP | CAN | HAN2 | 103.7° | 103.7° |
| HAP2 | CAP | CAN | HAN1 | 14.1° | 14.1° |
| HAP2 | CAP | CAN | HAN2 | 134.6° | 134.6° |
| HAN1 | CAN | CAL | HAL1 | 85.0° | 85.0° |
| HAN1 | CAN | CAL | HAL2 | 153.4° | 153.4° |
| HAN2 | CAN | CAL | HAL1 | 35.5° | 35.5° |
| HAN2 | CAN | CAL | HAL2 | 86.1° | 86.1° |
| HAL1 | CAL | CAK | HAK1 | 81.9° | 81.9° |
| HAL1 | CAL | CAK | HAK2 | 156.5° | 156.5° |
| HAL2 | CAL | CAK | HAK1 | 39.7° | 39.7° |
| HAL2 | CAL | CAK | HAK2 | 81.9° | 81.9° |
| HAK1 | CAK | CAM | HAM1 | 73.9° | 73.9° |
| HAK1 | CAK | CAM | HAM2 | 165.2° | 165.2° |
| HAK2 | CAK | CAM | HAM1 | 47.8° | 47.8° |
| HAK2 | CAK | CAM | HAM2 | 73.2° | 73.2° |
| HAM1 | CAM | CAO | HAO1 | 130.0° | 130.0° |
| HAM1 | CAM | CAO | HAO2 | 108.1° | 108.2° |
| HAM2 | CAM | CAO | HAO1 | 9.1° | 9.1° |
| HAM2 | CAM | CAO | HAO2 | 130.9° | 130.9° |
| HAR | NAR | OAE | HAE | 102.6° | 102.6° |
