V96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBE | CD2 | sing | 1.38Å | 1.38Å | Aromatic |
| CBE | CBF | doub | 1.39Å | 1.39Å | Aromatic |
| OBM | CBF | sing | 1.36Å | 1.36Å | |
| CD2 | CG | doub | 1.38Å | 1.39Å | Aromatic |
| CBF | CBA | sing | 1.40Å | 1.41Å | Aromatic |
| OAO | CAN | sing | 1.35Å | 1.36Å | |
| OXT | C | doub | 1.21Å | 1.25Å | |
| CG | CB | sing | 1.51Å | 1.39Å | |
| CG | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| OAR | CAQ | doub | 1.21Å | 1.24Å | |
| OAP | CAJ | doub | 1.22Å | 1.23Å | |
| OAS | CAQ | sing | 1.35Å | 1.24Å | |
| CBA | CD1 | doub | 1.39Å | 1.39Å | Aromatic |
| CBA | CAM | sing | 1.48Å | 1.43Å | |
| CAQ | CAF | sing | 1.48Å | 1.43Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CAN | CAM | doub | 1.40Å | 1.42Å | Aromatic |
| CAN | CAI | sing | 1.40Å | 1.41Å | Aromatic |
| CAM | CAL | sing | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAI | sing | 1.47Å | 1.41Å | |
| CAJ | CAE | sing | 1.48Å | 1.43Å | |
| CAI | CAH | doub | 1.41Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.47Å | Aromatic |
| CAF | CAA | doub | 1.41Å | 1.45Å | Aromatic |
| OAU | CAT | doub | 1.21Å | 1.24Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CAE | CAD | doub | 1.41Å | 1.41Å | Aromatic |
| CAL | OAZ | sing | 1.36Å | 1.37Å | |
| CAL | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAA | CAT | sing | 1.48Å | 1.43Å | |
| CAA | CAB | sing | 1.40Å | 1.39Å | Aromatic |
| CAT | OAV | sing | 1.35Å | 1.25Å | |
| CAH | CAK | sing | 1.40Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.47Å | 1.37Å | |
| CAK | OAY | sing | 1.36Å | 1.37Å | |
| CAD | CAG | sing | 1.48Å | 1.41Å | |
| CAD | CAC | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | OAX | doub | 1.22Å | 1.23Å | |
| CAB | CAC | doub | 1.39Å | 1.37Å | Aromatic |
| CAB | OAW | sing | 1.36Å | 1.36Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CD1 | H8 | sing | 1.08Å | 1.08Å | |
| CD2 | H9 | sing | 1.08Å | 1.08Å | |
| CAC | H10 | sing | 1.08Å | 1.08Å | |
| CBE | H11 | sing | 1.08Å | 1.08Å | |
| OAO | H12 | sing | 0.97Å | 0.95Å | |
| OAS | H13 | sing | 0.97Å | 0.95Å | |
| OAV | H14 | sing | 0.97Å | 0.95Å | |
| OAW | H15 | sing | 0.97Å | 0.95Å | |
| OAY | H16 | sing | 0.97Å | 0.95Å | |
| OAZ | H17 | sing | 0.97Å | 0.95Å | |
| OBM | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD2 | CBE | CBF | 119.6° | 120.1° |
| CBE | CD2 | CG | 118.7° | 120.3° |
| CBE | CD2 | H9 | 120.6° | 119.8° |
| CD2 | CBE | H11 | 120.2° | 119.9° |
| CBE | CBF | OBM | 117.6° | 120.1° |
| CBE | CBF | CBA | 123.8° | 119.8° |
| CBF | CBE | H11 | 120.2° | 119.9° |
| OBM | CBF | CBA | 118.5° | 120.1° |
| CBF | OBM | H18 | 109.5° | 114.0° |
| CD2 | CG | CB | 118.3° | 119.9° |
| CD2 | CG | CD1 | 120.5° | 120.3° |
| CG | CD2 | H9 | 120.6° | 119.8° |
| CBF | CBA | CD1 | 113.9° | 119.6° |
| CBF | CBA | CAM | 122.4° | 120.2° |
| OAO | CAN | CAM | 118.7° | 120.1° |
| OAO | CAN | CAI | 115.4° | 120.1° |
| CAN | OAO | H12 | 109.5° | 114.0° |
| OXT | C | O | 126.1° | 120.0° |
| OXT | C | CA | 117.2° | 120.0° |
| CB | CG | CD1 | 121.2° | 119.8° |
| CG | CB | CA | 107.6° | 109.5° |
| CG | CB | H6 | 109.9° | 109.4° |
| CG | CB | H7 | 109.9° | 109.4° |
| CG | CD1 | CBA | 122.7° | 119.9° |
| CG | CD1 | H8 | 118.7° | 120.1° |
| OAR | CAQ | OAS | 112.2° | 120.0° |
| OAR | CAQ | CAF | 123.8° | 120.0° |
| OAP | CAJ | CAI | 114.6° | 120.0° |
| OAP | CAJ | CAE | 122.8° | 120.0° |
| OAS | CAQ | CAF | 121.9° | 120.0° |
| CAQ | OAS | H13 | 109.5° | 117.0° |
| CD1 | CBA | CAM | 122.2° | 120.2° |
| CBA | CD1 | H8 | 118.7° | 120.0° |
| CBA | CAM | CAN | 120.9° | 119.9° |
| CBA | CAM | CAL | 124.8° | 119.9° |
| CAQ | CAF | CAE | 122.3° | 120.2° |
| CAQ | CAF | CAA | 119.5° | 120.2° |
| O | C | CA | 116.4° | 120.0° |
| C | O | H5 | 109.5° | 117.0° |
| C | CA | CB | 109.2° | 109.5° |
| C | CA | N | 109.2° | 109.5° |
| C | CA | H4 | 108.3° | 109.4° |
| CB | CA | N | 113.2° | 109.5° |
| CB | CA | H4 | 108.0° | 109.5° |
| CA | CB | H6 | 109.9° | 109.5° |
| CA | CB | H7 | 109.9° | 109.5° |
| CAM | CAN | CAI | 125.8° | 119.9° |
| CAN | CAM | CAL | 112.9° | 120.2° |
| CAN | CAI | CAJ | 120.9° | 120.1° |
| CAN | CAI | CAH | 117.6° | 119.8° |
| CAM | CAL | OAZ | 121.6° | 119.9° |
| CAM | CAL | CAK | 121.7° | 120.3° |
| CAI | CAJ | CAE | 122.6° | 120.0° |
| CAJ | CAI | CAH | 121.6° | 120.1° |
| CAJ | CAE | CAF | 127.8° | 120.1° |
| CAJ | CAE | CAD | 112.6° | 120.1° |
| CAI | CAH | CAK | 119.2° | 119.9° |
| CAI | CAH | CAG | 118.2° | 120.0° |
| CAE | CAF | CAA | 117.8° | 119.7° |
| CAF | CAE | CAD | 119.5° | 119.8° |
| CAF | CAA | CAT | 132.2° | 120.1° |
| CAF | CAA | CAB | 118.2° | 119.9° |
| OAU | CAT | CAA | 125.5° | 120.0° |
| OAU | CAT | OAV | 115.2° | 120.0° |
| CA | N | H1 | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | H4 | 108.9° | 109.4° |
| CAE | CAD | CAG | 124.4° | 119.9° |
| CAE | CAD | CAC | 120.1° | 120.1° |
| OAZ | CAL | CAK | 115.8° | 119.8° |
| CAL | OAZ | H17 | 109.5° | 114.0° |
| CAL | CAK | CAH | 122.0° | 120.0° |
| CAL | CAK | OAY | 118.3° | 120.1° |
| CAT | CAA | CAB | 109.5° | 120.1° |
| CAA | CAT | OAV | 119.3° | 120.0° |
| CAA | CAB | CAC | 123.1° | 120.2° |
| CAA | CAB | OAW | 117.2° | 119.9° |
| CAT | OAV | H14 | 109.5° | 117.0° |
| CAK | CAH | CAG | 122.6° | 120.1° |
| CAH | CAK | OAY | 119.7° | 120.0° |
| CAH | CAG | CAD | 120.6° | 120.0° |
| CAH | CAG | OAX | 117.9° | 120.0° |
| CAK | OAY | H16 | 109.5° | 114.0° |
| CAG | CAD | CAC | 115.4° | 120.0° |
| CAD | CAG | OAX | 121.5° | 120.0° |
| CAD | CAC | CAB | 121.1° | 120.3° |
| CAD | CAC | H10 | 119.4° | 119.8° |
| CAC | CAB | OAW | 119.8° | 119.9° |
| CAB | CAC | H10 | 119.5° | 119.9° |
| CAB | OAW | H15 | 109.5° | 113.9° |
| H1 | N | H2 | 109.4° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD2 | CBE | CBF | H11 | 180.0° | 179.9° |
| CD2 | CBE | CBF | OBM | 179.6° | 180.0° |
| CBE | CD2 | CG | H9 | 180.0° | 180.0° |
| CD2 | CBE | CBF | CBA | 4.4° | 0.2° |
| CBE | CD2 | CG | CB | 178.4° | 180.0° |
| CBE | CD2 | CG | CD1 | 2.3° | 0.3° |
| CBE | CBF | OBM | CBA | 176.2° | 179.7° |
| CBF | CBE | CD2 | CG | 0.5° | 0.0° |
| CBE | CBF | CBA | CD1 | 9.3° | 0.2° |
| CBE | CBF | CBA | CAM | 175.6° | 179.7° |
| CBF | CBE | CD2 | H9 | 179.4° | 180.0° |
| CBE | CBF | OBM | H18 | 180.0° | 90.0° |
| OBM | CBF | CBA | CD1 | 174.7° | 180.0° |
| OBM | CBF | CBA | CAM | 8.5° | 0.0° |
| OBM | CBF | CBE | H11 | 0.4° | 0.0° |
| CD2 | CG | CB | CD1 | 179.2° | 179.8° |
| CD2 | CG | CD1 | CBA | 8.1° | 0.3° |
| CD2 | CG | CB | CA | 99.8° | 90.3° |
| CD2 | CG | CB | H6 | 140.5° | 149.7° |
| CD2 | CG | CB | H7 | 19.9° | 29.7° |
| CD2 | CG | CD1 | H8 | 171.9° | 179.7° |
| CG | CD2 | CBE | H11 | 179.4° | 179.9° |
| CBF | CBA | CD1 | CG | 11.1° | 0.0° |
| CBF | CBA | CD1 | CAM | 166.3° | 179.9° |
| CBF | CBA | CAM | CAN | 43.7° | 90.0° |
| CBF | CBA | CAM | CAL | 150.7° | 90.0° |
| CBF | CBA | CD1 | H8 | 168.9° | 180.0° |
| CBA | CBF | CBE | H11 | 175.6° | 179.7° |
| CBA | CBF | OBM | H18 | 3.8° | 90.2° |
| OAO | CAN | CAM | CBA | 7.7° | 0.0° |
| OAO | CAN | CAM | CAI | 176.5° | 179.9° |
| OAO | CAN | CAM | CAL | 174.9° | 180.0° |
| OAO | CAN | CAI | CAJ | 0.2° | 0.1° |
| OAO | CAN | CAI | CAH | 179.9° | 180.0° |
| OXT | C | O | CA | 173.7° | 179.9° |
| OXT | C | CA | CB | 71.4° | 100.0° |
| OXT | C | CA | N | 164.3° | 20.1° |
| OXT | C | CA | H4 | 45.9° | 140.0° |
| OXT | C | O | H5 | 0.0° | 0.1° |
| CB | CG | CD1 | CBA | 172.7° | 180.0° |
| CG | CB | CA | C | 56.4° | 175.0° |
| CG | CB | CA | H6 | 119.7° | 120.0° |
| CG | CB | CA | H7 | 119.7° | 120.0° |
| CG | CB | CA | N | 65.5° | 65.0° |
| CG | CB | CA | H4 | 173.9° | 55.0° |
| CG | CB | H6 | H7 | 120.8° | 119.9° |
| CB | CG | CD1 | H8 | 7.4° | 0.0° |
| CB | CG | CD2 | H9 | 1.6° | 0.0° |
| CG | CD1 | CBA | H8 | 180.0° | 180.0° |
| CG | CD1 | CBA | CAM | 177.3° | 180.0° |
| CD1 | CG | CB | CA | 80.9° | 90.0° |
| CD1 | CG | CB | H6 | 38.8° | 30.1° |
| CD1 | CG | CB | H7 | 159.3° | 150.0° |
| CD1 | CG | CD2 | H9 | 177.7° | 179.8° |
| OAR | CAQ | OAS | CAF | 164.2° | 180.0° |
| OAR | CAQ | CAF | CAE | 173.3° | 90.0° |
| OAR | CAQ | CAF | CAA | 14.2° | 90.6° |
| OAR | CAQ | OAS | H13 | 0.0° | 0.0° |
| OAP | CAJ | CAI | CAN | 0.0° | 0.0° |
| OAP | CAJ | CAI | CAE | 179.3° | 180.0° |
| OAP | CAJ | CAI | CAH | 179.9° | 180.0° |
| OAP | CAJ | CAE | CAF | 3.6° | 0.3° |
| OAP | CAJ | CAE | CAD | 179.1° | 180.0° |
| OAS | CAQ | CAF | CAE | 24.3° | 90.0° |
| OAS | CAQ | CAF | CAA | 148.2° | 89.4° |
| CD1 | CBA | CAM | CAN | 151.1° | 90.0° |
| CD1 | CBA | CAM | CAL | 14.4° | 90.0° |
| CBA | CAM | CAN | CAL | 167.1° | 180.0° |
| CBA | CAM | CAN | CAI | 175.8° | 179.9° |
| CBA | CAM | CAL | OAZ | 13.7° | 0.0° |
| CBA | CAM | CAL | CAK | 177.1° | 179.9° |
| CAM | CBA | CD1 | H8 | 2.6° | 0.1° |
| CAQ | CAF | CAE | CAJ | 7.0° | 0.3° |
| CAQ | CAF | CAE | CAA | 172.6° | 179.4° |
| CAQ | CAF | CAE | CAD | 177.6° | 180.0° |
| CAQ | CAF | CAA | CAT | 6.2° | 0.3° |
| CAQ | CAF | CAA | CAB | 177.3° | 180.0° |
| CAF | CAQ | OAS | H13 | 164.2° | 180.0° |
| O | C | CA | CB | 102.8° | 80.0° |
| O | C | CA | N | 21.4° | 160.0° |
| O | C | CA | H4 | 139.9° | 40.1° |
| C | CA | CB | N | 121.9° | 120.0° |
| C | CA | CB | H4 | 117.5° | 120.0° |
| C | CA | N | H4 | 118.0° | 119.9° |
| C | CA | N | H1 | 180.0° | 63.9° |
| C | CA | N | H2 | 60.0° | 60.0° |
| CA | C | O | H5 | 173.7° | 180.0° |
| C | CA | CB | H6 | 176.1° | 65.0° |
| C | CA | CB | H7 | 63.3° | 55.0° |
| CB | CA | N | H4 | 120.1° | 120.0° |
| CB | CA | N | H1 | 58.2° | 176.1° |
| CB | CA | N | H2 | 178.1° | 60.0° |
| CA | CB | H6 | H7 | 120.8° | 120.0° |
| CAM | CAN | CAI | CAJ | 176.3° | 180.0° |
| CAM | CAN | CAI | CAH | 3.6° | 0.0° |
| CAN | CAM | CAL | OAZ | 179.8° | 180.0° |
| CAN | CAM | CAL | CAK | 10.6° | 0.0° |
| CAM | CAN | OAO | H12 | 176.6° | 90.0° |
| CAI | CAN | CAM | CAL | 8.7° | 0.1° |
| CAN | CAI | CAJ | CAH | 179.9° | 180.0° |
| CAN | CAI | CAJ | CAE | 179.2° | 180.0° |
| CAN | CAI | CAH | CAK | 0.1° | 0.0° |
| CAN | CAI | CAH | CAG | 179.8° | 180.0° |
| CAI | CAN | OAO | H12 | 0.2° | 90.1° |
| CAM | CAL | OAZ | CAK | 169.8° | 180.0° |
| CAM | CAL | CAK | CAH | 8.1° | 0.0° |
| CAM | CAL | CAK | OAY | 174.1° | 179.9° |
| CAM | CAL | OAZ | H17 | 180.0° | 90.0° |
| CAI | CAJ | CAE | CAF | 177.2° | 179.7° |
| CAI | CAJ | CAE | CAD | 1.6° | 0.1° |
| CAJ | CAI | CAH | CAK | 180.0° | 180.0° |
| CAJ | CAI | CAH | CAG | 0.1° | 0.0° |
| CAE | CAJ | CAI | CAH | 0.8° | 0.0° |
| CAJ | CAE | CAF | CAD | 175.3° | 179.7° |
| CAJ | CAE | CAF | CAA | 179.7° | 179.7° |
| CAJ | CAE | CAD | CAG | 1.7° | 0.1° |
| CAJ | CAE | CAD | CAC | 179.0° | 180.0° |
| CAI | CAH | CAK | CAL | 2.1° | 0.0° |
| CAI | CAH | CAK | CAG | 179.9° | 180.0° |
| CAI | CAH | CAK | OAY | 179.9° | 179.9° |
| CAI | CAH | CAG | CAD | 0.1° | 0.0° |
| CAI | CAH | CAG | OAX | 179.4° | 179.9° |
| CAE | CAF | CAA | CAT | 179.1° | 179.7° |
| CAE | CAF | CAA | CAB | 4.5° | 0.6° |
| CAF | CAE | CAD | CAG | 177.7° | 179.7° |
| CAF | CAE | CAD | CAC | 3.0° | 0.3° |
| CAF | CAA | CAT | OAU | 1.0° | 90.3° |
| CAA | CAF | CAE | CAD | 5.0° | 0.6° |
| CAF | CAA | CAT | CAB | 176.7° | 179.7° |
| CAF | CAA | CAT | OAV | 179.3° | 89.7° |
| CAF | CAA | CAB | CAC | 2.0° | 0.3° |
| CAF | CAA | CAB | OAW | 177.6° | 179.8° |
| OAU | CAT | CAA | OAV | 179.7° | 180.0° |
| OAU | CAT | CAA | CAB | 175.7° | 90.1° |
| OAU | CAT | OAV | H14 | 0.0° | 0.0° |
| CA | N | H1 | H2 | 120.0° | 123.9° |
| N | CA | CB | H6 | 54.3° | 55.0° |
| N | CA | CB | H7 | 174.8° | 175.0° |
| CAE | CAD | CAG | CAH | 0.9° | 0.1° |
| CAE | CAD | CAG | CAC | 179.3° | 179.9° |
| CAE | CAD | CAG | OAX | 179.6° | 179.9° |
| CAE | CAD | CAC | CAB | 0.4° | 0.1° |
| CAE | CAD | CAC | H10 | 179.6° | 180.0° |
| OAZ | CAL | CAK | CAH | 177.9° | 180.0° |
| OAZ | CAL | CAK | OAY | 4.3° | 0.1° |
| CAL | CAK | CAH | OAY | 177.8° | 179.9° |
| CAL | CAK | CAH | CAG | 177.9° | 180.0° |
| CAL | CAK | OAY | H16 | 178.2° | 90.0° |
| CAK | CAL | OAZ | H17 | 10.2° | 90.0° |
| CAT | CAA | CAB | CAC | 179.2° | 180.0° |
| CAT | CAA | CAB | OAW | 0.3° | 0.1° |
| CAA | CAT | OAV | H14 | 179.8° | 180.0° |
| CAB | CAA | CAT | OAV | 4.0° | 90.0° |
| CAA | CAB | CAC | CAD | 0.1° | 0.1° |
| CAA | CAB | CAC | OAW | 179.6° | 179.9° |
| CAA | CAB | CAC | H10 | 179.9° | 180.0° |
| CAA | CAB | OAW | H15 | 180.0° | 90.0° |
| CAK | CAH | CAG | CAD | 180.0° | 179.9° |
| CAK | CAH | CAG | OAX | 0.5° | 0.1° |
| CAH | CAK | OAY | H16 | 0.4° | 90.1° |
| CAG | CAH | CAK | OAY | 0.1° | 0.1° |
| CAH | CAG | CAD | OAX | 179.5° | 180.0° |
| CAH | CAG | CAD | CAC | 179.8° | 180.0° |
| CAG | CAD | CAC | CAB | 179.8° | 180.0° |
| CAG | CAD | CAC | H10 | 0.2° | 0.1° |
| CAC | CAD | CAG | OAX | 0.3° | 0.0° |
| CAD | CAC | CAB | H10 | 180.0° | 180.0° |
| CAD | CAC | CAB | OAW | 179.7° | 180.0° |
| CAC | CAB | OAW | H15 | 0.4° | 90.1° |
| OAW | CAB | CAC | H10 | 0.3° | 0.1° |
| H1 | N | CA | H4 | 62.0° | 56.0° |
| H2 | N | CA | H4 | 58.0° | 179.9° |
| H4 | CA | CB | H6 | 66.4° | 175.0° |
| H4 | CA | CB | H7 | 54.2° | 65.0° |
| H9 | CD2 | CBE | H11 | 0.6° | 0.1° |
