5NV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAL | sing | 1.74Å | 1.64Å | |
| CAM | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.36Å | Aromatic |
| CAN | CAI | sing | 1.38Å | 1.42Å | Aromatic |
| CAL | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| CAI | CAH | sing | 1.51Å | 1.52Å | |
| CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | N3 | sing | 1.47Å | 1.50Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| C2 | N1 | sing | 1.34Å | 1.34Å | |
| N3 | C4 | sing | 1.39Å | 1.35Å | |
| N1 | C6 | sing | 1.35Å | 1.43Å | |
| C4 | N9 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.38Å | |
| C6 | O6 | doub | 1.22Å | 1.27Å | |
| N9 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | CAV | sing | 1.51Å | 1.61Å | |
| N7 | CAT | sing | 1.46Å | 1.44Å | |
| CAU | CAT | sing | 1.53Å | 1.45Å | |
| CAV | SAW | sing | 1.81Å | 1.75Å | |
| SAW | CAX | sing | 1.76Å | 1.69Å | |
| NAY | CAX | sing | 1.35Å | 1.35Å | Aromatic |
| NAY | NAZ | sing | 1.40Å | 1.35Å | Aromatic |
| CAX | NBB | doub | 1.32Å | 1.26Å | Aromatic |
| NAZ | CBA | doub | 1.31Å | 1.32Å | Aromatic |
| NBB | CBA | sing | 1.34Å | 1.39Å | Aromatic |
| CBA | NBC | sing | 1.40Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.08Å | 1.08Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| CAN | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| CAT | H9 | sing | 1.09Å | 1.10Å | |
| CAU | H10 | sing | 1.09Å | 1.10Å | |
| CAU | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| CAV | H13 | sing | 1.09Å | 1.10Å | |
| CAV | H14 | sing | 1.09Å | 1.10Å | |
| NBC | H19 | sing | 0.97Å | 1.00Å | |
| NBC | H20 | sing | 0.97Å | 1.00Å | |
| NAY | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAL | CAM | 118.8° | 120.0° |
| CL1 | CAL | CAK | 124.1° | 120.0° |
| CAN | CAM | CAL | 119.7° | 120.0° |
| CAM | CAN | CAI | 123.7° | 120.0° |
| CAN | CAM | H4 | 120.2° | 120.0° |
| CAM | CAN | H5 | 118.2° | 120.0° |
| CAM | CAL | CAK | 117.0° | 119.9° |
| CAL | CAM | H4 | 120.1° | 120.0° |
| CAN | CAI | CAH | 122.4° | 120.0° |
| CAN | CAI | CAJ | 116.1° | 120.0° |
| CAI | CAN | H5 | 118.1° | 120.0° |
| CAL | CAK | CAJ | 124.6° | 120.0° |
| CAL | CAK | H3 | 117.7° | 120.0° |
| O2 | C2 | N3 | 121.4° | 119.2° |
| O2 | C2 | N1 | 121.8° | 119.2° |
| CAH | CAI | CAJ | 121.3° | 120.0° |
| CAI | CAH | N3 | 104.8° | 109.5° |
| CAI | CAH | H6 | 110.6° | 109.5° |
| CAI | CAH | H7 | 110.6° | 109.5° |
| CAI | CAJ | CAK | 118.7° | 120.0° |
| CAI | CAJ | H2 | 120.7° | 120.0° |
| CAK | CAJ | H2 | 120.7° | 120.1° |
| CAJ | CAK | H3 | 117.7° | 120.0° |
| CAH | N3 | C2 | 120.1° | 120.0° |
| CAH | N3 | C4 | 119.1° | 119.9° |
| N3 | CAH | H6 | 110.6° | 109.5° |
| N3 | CAH | H7 | 110.6° | 109.5° |
| N3 | C2 | N1 | 116.7° | 121.7° |
| C2 | N3 | C4 | 120.6° | 120.1° |
| C2 | N1 | C6 | 126.1° | 121.0° |
| C2 | N1 | H1 | 116.9° | 119.5° |
| N3 | C4 | N9 | 127.9° | 134.0° |
| N3 | C4 | C5 | 121.8° | 118.9° |
| N1 | C6 | C5 | 114.3° | 119.2° |
| N1 | C6 | O6 | 115.1° | 120.4° |
| C6 | N1 | H1 | 117.0° | 119.5° |
| N9 | C4 | C5 | 110.1° | 107.2° |
| C4 | N9 | C8 | 106.5° | 109.9° |
| C4 | C5 | C6 | 120.4° | 119.1° |
| C4 | C5 | N7 | 105.8° | 106.3° |
| C5 | C6 | O6 | 130.6° | 120.4° |
| C6 | C5 | N7 | 133.5° | 134.6° |
| N9 | C8 | N7 | 109.6° | 109.7° |
| N9 | C8 | CAV | 130.2° | 125.2° |
| C5 | N7 | C8 | 107.8° | 107.0° |
| C5 | N7 | CAT | 128.5° | 126.5° |
| N7 | C8 | CAV | 120.2° | 125.2° |
| C8 | N7 | CAT | 123.7° | 126.5° |
| C8 | CAV | SAW | 104.4° | 109.4° |
| C8 | CAV | H13 | 110.7° | 109.5° |
| C8 | CAV | H14 | 110.7° | 109.5° |
| N7 | CAT | CAU | 106.7° | 109.5° |
| N7 | CAT | H8 | 110.1° | 109.5° |
| N7 | CAT | H9 | 110.1° | 109.5° |
| CAU | CAT | H8 | 110.2° | 109.4° |
| CAU | CAT | H9 | 110.2° | 109.5° |
| CAT | CAU | H10 | 109.5° | 109.5° |
| CAT | CAU | H11 | 109.5° | 109.5° |
| CAT | CAU | H12 | 109.5° | 109.5° |
| CAV | SAW | CAX | 97.2° | 100.0° |
| SAW | CAV | H13 | 110.7° | 109.4° |
| SAW | CAV | H14 | 110.7° | 109.5° |
| SAW | CAX | NAY | 130.6° | 126.0° |
| SAW | CAX | NBB | 117.7° | 126.0° |
| CAX | NAY | NAZ | 107.2° | 106.5° |
| NAY | CAX | NBB | 111.6° | 108.0° |
| CAX | NAY | H23 | 126.4° | 126.8° |
| NAY | NAZ | CBA | 105.4° | 106.9° |
| NAZ | NAY | H23 | 126.4° | 126.8° |
| CAX | NBB | CBA | 104.4° | 109.7° |
| NAZ | CBA | NBB | 110.0° | 109.0° |
| NAZ | CBA | NBC | 120.0° | 125.5° |
| NBB | CBA | NBC | 129.3° | 125.5° |
| CBA | NBC | H19 | 109.5° | 120.0° |
| CBA | NBC | H20 | 109.5° | 120.0° |
| H6 | CAH | H7 | 109.5° | 109.4° |
| H8 | CAT | H9 | 109.5° | 109.5° |
| H10 | CAU | H11 | 109.5° | 109.5° |
| H10 | CAU | H12 | 109.5° | 109.5° |
| H11 | CAU | H12 | 109.4° | 109.5° |
| H13 | CAV | H14 | 109.5° | 109.5° |
| H19 | NBC | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAL | CAM | CAN | 178.6° | 180.0° |
| CL1 | CAL | CAM | CAK | 177.7° | 180.0° |
| CL1 | CAL | CAK | CAJ | 177.5° | 179.9° |
| CL1 | CAL | CAK | H3 | 2.5° | 0.1° |
| CL1 | CAL | CAM | H4 | 1.4° | 0.3° |
| CAN | CAM | CAL | H4 | 180.0° | 179.7° |
| CAM | CAN | CAI | H5 | 180.0° | 179.8° |
| CAN | CAM | CAL | CAK | 0.9° | 0.0° |
| CAM | CAN | CAI | CAH | 178.1° | 180.0° |
| CAM | CAN | CAI | CAJ | 6.6° | 0.5° |
| CAL | CAM | CAN | CAI | 4.5° | 0.3° |
| CAM | CAL | CAK | CAJ | 0.0° | 0.1° |
| CAM | CAL | CAK | H3 | 180.0° | 180.0° |
| CAL | CAM | CAN | H5 | 175.6° | 180.0° |
| CAN | CAI | CAH | CAJ | 175.0° | 179.5° |
| CAN | CAI | CAJ | CAK | 5.3° | 0.4° |
| CAN | CAI | CAH | N3 | 85.3° | 90.0° |
| CAN | CAI | CAJ | H2 | 174.7° | 179.7° |
| CAI | CAN | CAM | H4 | 175.6° | 180.0° |
| CAN | CAI | CAH | H6 | 155.5° | 30.1° |
| CAN | CAI | CAH | H7 | 34.0° | 150.0° |
| CAL | CAK | CAJ | CAI | 2.3° | 0.1° |
| CAL | CAK | CAJ | H3 | 180.0° | 179.9° |
| CAL | CAK | CAJ | H2 | 177.7° | 180.0° |
| CAK | CAL | CAM | H4 | 179.1° | 179.7° |
| O2 | C2 | N3 | CAH | 0.4° | 0.2° |
| O2 | C2 | N3 | N1 | 177.1° | 179.6° |
| O2 | C2 | N3 | C4 | 176.0° | 180.0° |
| O2 | C2 | N1 | C6 | 176.7° | 179.7° |
| O2 | C2 | N1 | H1 | 3.3° | 0.2° |
| CAH | CAI | CAJ | CAK | 179.4° | 180.0° |
| CAI | CAH | N3 | H6 | 119.2° | 120.0° |
| CAI | CAH | N3 | H7 | 119.3° | 120.0° |
| CAI | CAH | N3 | C2 | 101.6° | 89.8° |
| CAI | CAH | N3 | C4 | 74.1° | 90.0° |
| CAH | CAI | CAJ | H2 | 0.6° | 0.2° |
| CAH | CAI | CAN | H5 | 1.8° | 0.2° |
| CAI | CAH | H6 | H7 | 122.2° | 120.0° |
| CAI | CAJ | CAK | H2 | 180.0° | 179.8° |
| CAJ | CAI | CAH | N3 | 89.7° | 90.5° |
| CAI | CAJ | CAK | H3 | 177.7° | 179.7° |
| CAJ | CAI | CAN | H5 | 173.4° | 179.7° |
| CAJ | CAI | CAH | H6 | 29.5° | 149.5° |
| CAJ | CAI | CAH | H7 | 151.0° | 29.6° |
| CAH | N3 | C2 | C4 | 175.6° | 179.8° |
| CAH | N3 | C2 | N1 | 176.7° | 179.7° |
| CAH | N3 | C4 | N9 | 7.1° | 0.0° |
| CAH | N3 | C4 | C5 | 178.8° | 179.7° |
| N3 | CAH | H6 | H7 | 122.2° | 120.0° |
| N3 | C2 | N1 | C6 | 0.4° | 0.2° |
| C2 | N3 | C4 | N9 | 177.2° | 179.8° |
| C2 | N3 | C4 | C5 | 3.2° | 0.4° |
| N3 | C2 | N1 | H1 | 179.6° | 179.8° |
| C2 | N3 | CAH | H6 | 139.2° | 30.2° |
| C2 | N3 | CAH | H7 | 17.7° | 150.2° |
| N1 | C2 | N3 | C4 | 1.1° | 0.4° |
| C2 | N1 | C6 | H1 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 1.6° | 0.1° |
| C2 | N1 | C6 | O6 | 176.8° | 180.0° |
| N3 | C4 | N9 | C5 | 174.7° | 179.8° |
| N3 | C4 | C5 | C6 | 4.5° | 0.2° |
| N3 | C4 | N9 | C8 | 177.9° | 179.8° |
| N3 | C4 | C5 | N7 | 179.7° | 179.8° |
| C4 | N3 | CAH | H6 | 45.1° | 150.0° |
| C4 | N3 | CAH | H7 | 166.6° | 30.0° |
| N1 | C6 | C5 | C4 | 3.5° | 0.1° |
| N1 | C6 | C5 | O6 | 178.1° | 179.9° |
| N1 | C6 | C5 | N7 | 177.2° | 180.0° |
| N9 | C4 | C5 | C6 | 179.5° | 180.0° |
| N9 | C4 | C5 | N7 | 5.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | CAV | 176.8° | 179.9° |
| C4 | C5 | C6 | N7 | 173.7° | 179.9° |
| C4 | C5 | C6 | O6 | 174.6° | 180.0° |
| C5 | C4 | N9 | C8 | 3.2° | 0.0° |
| C4 | C5 | N7 | C8 | 5.1° | 0.0° |
| C4 | C5 | N7 | CAT | 176.4° | 180.0° |
| C6 | C5 | N7 | C8 | 179.5° | 180.0° |
| C6 | C5 | N7 | CAT | 2.0° | 0.0° |
| C5 | C6 | N1 | H1 | 178.4° | 180.0° |
| O6 | C6 | C5 | N7 | 0.8° | 0.1° |
| O6 | C6 | N1 | H1 | 3.2° | 0.1° |
| N9 | C8 | N7 | C5 | 3.3° | 0.0° |
| N9 | C8 | N7 | CAV | 177.2° | 179.9° |
| N9 | C8 | N7 | CAT | 178.1° | 180.0° |
| N9 | C8 | CAV | SAW | 87.8° | 90.0° |
| N9 | C8 | CAV | H13 | 153.0° | 29.9° |
| N9 | C8 | CAV | H14 | 31.3° | 150.0° |
| C5 | N7 | C8 | CAT | 178.6° | 180.0° |
| C5 | N7 | C8 | CAV | 173.9° | 179.9° |
| C5 | N7 | CAT | CAU | 76.9° | 90.0° |
| C5 | N7 | CAT | H8 | 163.5° | 150.0° |
| C5 | N7 | CAT | H9 | 42.7° | 30.0° |
| C8 | N7 | CAT | CAU | 104.8° | 90.0° |
| N7 | C8 | CAV | SAW | 88.7° | 90.1° |
| C8 | N7 | CAT | H8 | 14.7° | 30.0° |
| C8 | N7 | CAT | H9 | 135.6° | 150.0° |
| N7 | C8 | CAV | H13 | 30.4° | 150.0° |
| N7 | C8 | CAV | H14 | 152.1° | 29.9° |
| CAV | C8 | N7 | CAT | 4.6° | 0.1° |
| C8 | CAV | SAW | H13 | 119.2° | 120.0° |
| C8 | CAV | SAW | H14 | 119.2° | 120.0° |
| C8 | CAV | SAW | CAX | 147.8° | 180.0° |
| C8 | CAV | H13 | H14 | 122.4° | 120.0° |
| N7 | CAT | CAU | H8 | 119.5° | 120.0° |
| N7 | CAT | CAU | H9 | 119.6° | 120.0° |
| N7 | CAT | H8 | H9 | 121.2° | 120.0° |
| N7 | CAT | CAU | H10 | 180.0° | 60.0° |
| N7 | CAT | CAU | H11 | 60.0° | 180.0° |
| N7 | CAT | CAU | H12 | 60.0° | 60.0° |
| CAU | CAT | H8 | H9 | 121.3° | 120.0° |
| CAT | CAU | H10 | H11 | 120.0° | 120.0° |
| CAT | CAU | H10 | H12 | 120.0° | 120.0° |
| CAT | CAU | H11 | H12 | 120.0° | 120.0° |
| CAV | SAW | CAX | NAY | 24.4° | 179.7° |
| CAV | SAW | CAX | NBB | 151.6° | 0.0° |
| SAW | CAV | H13 | H14 | 122.3° | 120.0° |
| SAW | CAX | NAY | NBB | 176.2° | 179.8° |
| SAW | CAX | NAY | NAZ | 176.1° | 179.8° |
| SAW | CAX | NBB | CBA | 171.3° | 180.0° |
| CAX | SAW | CAV | H13 | 93.1° | 60.0° |
| CAX | SAW | CAV | H14 | 28.6° | 60.0° |
| SAW | CAX | NAY | H23 | 3.9° | 0.1° |
| CAX | NAY | NAZ | H23 | 180.0° | 179.9° |
| CAX | NAY | NAZ | CBA | 0.4° | 0.3° |
| NAY | CAX | NBB | CBA | 11.9° | 0.2° |
| NAZ | NAY | CAX | NBB | 7.7° | 0.3° |
| NAY | NAZ | CBA | NBB | 7.6° | 0.2° |
| NAY | NAZ | CBA | NBC | 178.6° | 179.8° |
| CAX | NBB | CBA | NAZ | 12.2° | 0.0° |
| CAX | NBB | CBA | NBC | 177.9° | 180.0° |
| NBB | CAX | NAY | H23 | 172.3° | 179.7° |
| NAZ | CBA | NBB | NBC | 169.9° | 180.0° |
| NAZ | CBA | NBC | H19 | 0.0° | 180.0° |
| NAZ | CBA | NBC | H20 | 120.0° | 0.0° |
| CBA | NAZ | NAY | H23 | 179.6° | 179.7° |
| NBB | CBA | NBC | H19 | 169.0° | 0.0° |
| NBB | CBA | NBC | H20 | 71.0° | 180.0° |
| CBA | NBC | H19 | H20 | 120.0° | 180.0° |
| H2 | CAJ | CAK | H3 | 2.3° | 0.1° |
| H4 | CAM | CAN | H5 | 4.4° | 0.3° |
| H8 | CAT | CAU | H10 | 60.5° | 60.0° |
| H8 | CAT | CAU | H11 | 179.5° | 60.0° |
| H8 | CAT | CAU | H12 | 59.6° | 180.0° |
| H9 | CAT | CAU | H10 | 60.4° | 180.0° |
| H9 | CAT | CAU | H11 | 59.6° | 60.0° |
| H9 | CAT | CAU | H12 | 179.5° | 60.0° |
| H10 | CAU | H11 | H12 | 120.0° | 120.0° |
