B9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD1 | CE1 | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | CG | sing | 1.38Å | 1.40Å | Aromatic |
| CE1 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| CB | CG | sing | 1.51Å | 1.40Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CG | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CZ | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | N | sing | 1.47Å | 1.47Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | NAX | sing | 1.35Å | 1.35Å | |
| NAX | CAN | sing | 1.47Å | 1.49Å | |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.33Å | Aromatic |
| NAJ | CAE | sing | 1.38Å | 1.34Å | Aromatic |
| NAJ | CAK | sing | 1.37Å | 1.34Å | Aromatic |
| CAC | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.41Å | 1.34Å | Aromatic |
| CAO | CAN | sing | 1.53Å | 1.54Å | |
| CAO | OAP | sing | 1.43Å | 1.42Å | |
| CAK | CAL | doub | 1.34Å | 1.33Å | Aromatic |
| CAN | CAM | sing | 1.53Å | 1.55Å | |
| CAB | CAG | sing | 1.37Å | 1.39Å | Aromatic |
| CAF | CAL | sing | 1.46Å | 1.32Å | Aromatic |
| CAF | CAG | doub | 1.40Å | 1.33Å | Aromatic |
| CAL | CAM | sing | 1.51Å | 1.51Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CD1 | H6 | sing | 1.08Å | 1.08Å | |
| CD2 | H7 | sing | 1.08Å | 1.08Å | |
| CE1 | H8 | sing | 1.08Å | 1.08Å | |
| CE2 | H9 | sing | 1.08Å | 1.08Å | |
| CZ | H10 | sing | 1.08Å | 1.08Å | |
| CAB | H11 | sing | 1.08Å | 1.08Å | |
| CAC | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å | |
| CAI | H16 | sing | 1.09Å | 1.10Å | |
| CAI | H17 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAN | H21 | sing | 1.09Å | 1.10Å | |
| CAO | H22 | sing | 1.09Å | 1.10Å | |
| CAO | H23 | sing | 1.09Å | 1.10Å | |
| NAJ | H24 | sing | 0.97Å | 1.00Å | |
| NAX | H25 | sing | 0.97Å | 1.00Å | |
| OAP | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | CD1 | CG | 120.0° | 120.0° |
| CD1 | CE1 | CZ | 121.0° | 120.0° |
| CE1 | CD1 | H6 | 120.0° | 120.0° |
| CD1 | CE1 | H8 | 119.5° | 120.0° |
| CD1 | CG | CB | 120.4° | 120.0° |
| CD1 | CG | CD2 | 119.5° | 120.0° |
| CG | CD1 | H6 | 120.0° | 120.0° |
| CE1 | CZ | CE2 | 118.8° | 120.0° |
| CZ | CE1 | H8 | 119.5° | 120.0° |
| CE1 | CZ | H10 | 120.6° | 120.0° |
| CG | CB | CA | 107.0° | 109.5° |
| CB | CG | CD2 | 120.1° | 120.0° |
| CG | CB | H4 | 110.1° | 109.5° |
| CG | CB | H5 | 110.1° | 109.5° |
| CB | CA | N | 112.3° | 109.4° |
| CB | CA | C | 110.1° | 109.5° |
| CB | CA | H3 | 108.2° | 109.5° |
| CA | CB | H4 | 110.1° | 109.5° |
| CA | CB | H5 | 110.1° | 109.4° |
| CG | CD2 | CE2 | 119.8° | 120.0° |
| CG | CD2 | H7 | 120.1° | 120.0° |
| CZ | CE2 | CD2 | 120.9° | 120.0° |
| CZ | CE2 | H9 | 119.6° | 120.0° |
| CE2 | CZ | H10 | 120.6° | 120.0° |
| CE2 | CD2 | H7 | 120.1° | 120.0° |
| CD2 | CE2 | H9 | 119.5° | 120.0° |
| CAI | N | CA | 106.3° | 111.0° |
| CAI | N | H1 | 110.3° | 111.0° |
| N | CAI | H15 | 109.5° | 109.5° |
| N | CAI | H16 | 109.5° | 109.5° |
| N | CAI | H17 | 109.5° | 109.4° |
| N | CA | C | 108.6° | 109.5° |
| CA | N | H1 | 110.2° | 111.0° |
| N | CA | H3 | 109.2° | 109.4° |
| CA | C | O | 120.1° | 120.0° |
| CA | C | NAX | 114.3° | 120.0° |
| C | CA | H3 | 108.4° | 109.5° |
| O | C | NAX | 125.6° | 120.0° |
| C | NAX | CAN | 123.0° | 120.0° |
| C | NAX | H25 | 118.5° | 120.0° |
| NAX | CAN | CAO | 111.7° | 109.5° |
| NAX | CAN | CAM | 116.5° | 109.5° |
| NAX | CAN | H21 | 106.7° | 109.5° |
| CAN | NAX | H25 | 118.5° | 120.0° |
| CAC | CAD | CAE | 119.5° | 119.8° |
| CAD | CAC | CAB | 119.3° | 120.7° |
| CAD | CAC | H12 | 120.4° | 119.7° |
| CAC | CAD | H13 | 120.2° | 120.1° |
| CAD | CAE | NAJ | 131.4° | 133.6° |
| CAD | CAE | CAF | 120.6° | 119.3° |
| CAE | CAD | H13 | 120.2° | 120.1° |
| CAE | NAJ | CAK | 108.7° | 109.9° |
| NAJ | CAE | CAF | 108.0° | 107.1° |
| CAE | NAJ | H24 | 125.7° | 125.0° |
| NAJ | CAK | CAL | 105.6° | 109.9° |
| NAJ | CAK | H18 | 127.2° | 125.1° |
| CAK | NAJ | H24 | 125.7° | 125.0° |
| CAC | CAB | CAG | 118.9° | 120.5° |
| CAC | CAB | H11 | 120.6° | 119.8° |
| CAB | CAC | H12 | 120.4° | 119.6° |
| CAE | CAF | CAL | 106.3° | 106.0° |
| CAE | CAF | CAG | 122.9° | 119.9° |
| CAN | CAO | OAP | 105.4° | 109.5° |
| CAO | CAN | CAM | 109.1° | 109.4° |
| CAO | CAN | H21 | 106.1° | 109.4° |
| CAN | CAO | H22 | 110.5° | 109.5° |
| CAN | CAO | H23 | 110.5° | 109.5° |
| OAP | CAO | H22 | 110.5° | 109.5° |
| OAP | CAO | H23 | 110.5° | 109.5° |
| CAO | OAP | H26 | 109.5° | 114.0° |
| CAK | CAL | CAF | 111.4° | 107.0° |
| CAK | CAL | CAM | 126.5° | 126.5° |
| CAL | CAK | H18 | 127.2° | 125.0° |
| CAN | CAM | CAL | 114.8° | 109.4° |
| CAN | CAM | H19 | 108.1° | 109.5° |
| CAN | CAM | H20 | 108.1° | 109.5° |
| CAM | CAN | H21 | 106.0° | 109.5° |
| CAB | CAG | CAF | 118.8° | 119.8° |
| CAG | CAB | H11 | 120.5° | 119.7° |
| CAB | CAG | H14 | 120.6° | 120.1° |
| CAL | CAF | CAG | 130.8° | 134.0° |
| CAF | CAL | CAM | 122.1° | 126.5° |
| CAF | CAG | H14 | 120.6° | 120.1° |
| CAL | CAM | H19 | 108.1° | 109.5° |
| CAL | CAM | H20 | 108.1° | 109.5° |
| H4 | CB | H5 | 109.5° | 109.4° |
| H15 | CAI | H16 | 109.4° | 109.5° |
| H15 | CAI | H17 | 109.5° | 109.5° |
| H16 | CAI | H17 | 109.4° | 109.4° |
| H19 | CAM | H20 | 109.5° | 109.5° |
| H22 | CAO | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE1 | CD1 | CG | H6 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | H8 | 180.0° | 179.9° |
| CE1 | CD1 | CG | CB | 178.5° | 179.9° |
| CE1 | CD1 | CG | CD2 | 0.3° | 0.2° |
| CD1 | CE1 | CZ | CE2 | 0.5° | 0.3° |
| CD1 | CE1 | CZ | H10 | 179.5° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.6° | 0.1° |
| CD1 | CG | CB | CD2 | 178.8° | 179.7° |
| CD1 | CG | CB | CA | 66.5° | 89.7° |
| CD1 | CG | CD2 | CE2 | 0.0° | 0.3° |
| CD1 | CG | CB | H4 | 173.9° | 150.2° |
| CD1 | CG | CB | H5 | 53.1° | 30.3° |
| CD1 | CG | CD2 | H7 | 180.0° | 179.7° |
| CG | CD1 | CE1 | H8 | 179.4° | 180.0° |
| CE1 | CZ | CE2 | H10 | 180.0° | 179.7° |
| CE1 | CZ | CE2 | CD2 | 0.2° | 0.3° |
| CZ | CE1 | CD1 | H6 | 179.4° | 179.9° |
| CE1 | CZ | CE2 | H9 | 179.8° | 179.7° |
| CG | CB | CA | H4 | 119.6° | 120.1° |
| CG | CB | CA | H5 | 119.6° | 120.0° |
| CB | CG | CD2 | CE2 | 178.8° | 180.0° |
| CG | CB | CA | N | 161.4° | 65.0° |
| CG | CB | CA | C | 40.2° | 175.0° |
| CG | CB | CA | H3 | 78.1° | 54.9° |
| CG | CB | H4 | H5 | 121.2° | 120.0° |
| CB | CG | CD1 | H6 | 1.5° | 0.1° |
| CB | CG | CD2 | H7 | 1.2° | 0.0° |
| CA | CB | CG | CD2 | 112.3° | 90.0° |
| CB | CA | N | CAI | 119.0° | 157.7° |
| CB | CA | N | C | 122.0° | 120.0° |
| CB | CA | N | H3 | 120.0° | 120.0° |
| CB | CA | C | H3 | 118.1° | 120.1° |
| CB | CA | C | O | 89.1° | 93.5° |
| CB | CA | C | NAX | 90.5° | 86.6° |
| CB | CA | N | H1 | 0.5° | 33.8° |
| CA | CB | H4 | H5 | 121.2° | 119.9° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CG | CD2 | CE2 | H7 | 180.0° | 180.0° |
| CD2 | CG | CB | H4 | 7.3° | 30.0° |
| CD2 | CG | CB | H5 | 128.1° | 150.0° |
| CD2 | CG | CD1 | H6 | 179.7° | 179.7° |
| CG | CD2 | CE2 | H9 | 179.9° | 180.0° |
| CZ | CE2 | CD2 | H9 | 180.0° | 180.0° |
| CZ | CE2 | CD2 | H7 | 179.9° | 180.0° |
| CE2 | CZ | CE1 | H8 | 179.4° | 179.8° |
| CD2 | CE2 | CZ | H10 | 179.8° | 180.0° |
| CAI | N | CA | H1 | 119.5° | 124.0° |
| CAI | N | CA | C | 119.0° | 82.2° |
| CAI | N | CA | H3 | 1.0° | 37.8° |
| N | CAI | H15 | H16 | 120.0° | 120.0° |
| N | CAI | H15 | H17 | 120.0° | 120.0° |
| N | CAI | H16 | H17 | 120.0° | 119.9° |
| N | CA | C | H3 | 118.5° | 120.0° |
| N | CA | C | O | 147.5° | 26.5° |
| N | CA | C | NAX | 32.8° | 153.5° |
| N | CA | CB | H4 | 41.8° | 55.1° |
| N | CA | CB | H5 | 79.0° | 175.0° |
| CA | N | CAI | H15 | 180.0° | 55.5° |
| CA | N | CAI | H16 | 60.0° | 64.6° |
| CA | N | CAI | H17 | 60.0° | 175.5° |
| CA | C | O | NAX | 179.6° | 180.0° |
| CA | C | NAX | CAN | 177.3° | 180.0° |
| C | CA | N | H1 | 121.5° | 153.8° |
| C | CA | CB | H4 | 79.4° | 64.9° |
| C | CA | CB | H5 | 159.8° | 55.0° |
| CA | C | NAX | H25 | 2.8° | 0.0° |
| O | C | NAX | CAN | 2.4° | 0.0° |
| O | C | CA | H3 | 29.0° | 146.5° |
| O | C | NAX | H25 | 177.6° | 180.0° |
| C | NAX | CAN | H25 | 180.0° | 180.0° |
| C | NAX | CAN | CAO | 47.0° | 85.0° |
| C | NAX | CAN | CAM | 79.3° | 155.0° |
| NAX | C | CA | H3 | 151.3° | 33.5° |
| C | NAX | CAN | H21 | 162.6° | 35.0° |
| NAX | CAN | CAO | CAM | 130.3° | 120.0° |
| NAX | CAN | CAO | H21 | 115.9° | 120.0° |
| NAX | CAN | CAO | OAP | 107.4° | 65.0° |
| NAX | CAN | CAM | H21 | 118.5° | 120.0° |
| NAX | CAN | CAM | CAL | 39.1° | 65.0° |
| NAX | CAN | CAM | H19 | 159.9° | 175.0° |
| NAX | CAN | CAM | H20 | 81.7° | 55.0° |
| NAX | CAN | CAO | H22 | 133.3° | 55.0° |
| NAX | CAN | CAO | H23 | 12.0° | 175.0° |
| CAC | CAD | CAE | H13 | 180.0° | 180.0° |
| CAC | CAD | CAE | NAJ | 179.5° | 180.0° |
| CAD | CAC | CAB | H12 | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.5° | 0.0° |
| CAD | CAC | CAB | CAG | 0.0° | 0.0° |
| CAD | CAC | CAB | H11 | 180.0° | 179.7° |
| CAD | CAE | NAJ | CAF | 180.0° | 180.0° |
| CAD | CAE | NAJ | CAK | 179.8° | 180.0° |
| CAE | CAD | CAC | CAB | 0.4° | 0.0° |
| CAD | CAE | CAF | CAL | 179.4° | 180.0° |
| CAD | CAE | CAF | CAG | 0.3° | 0.1° |
| CAE | CAD | CAC | H12 | 179.6° | 180.0° |
| CAD | CAE | NAJ | H24 | 0.2° | 0.0° |
| CAE | NAJ | CAK | H24 | 180.0° | 180.0° |
| CAE | NAJ | CAK | CAL | 0.2° | 0.1° |
| NAJ | CAE | CAF | CAL | 0.5° | 0.0° |
| NAJ | CAE | CAF | CAG | 179.7° | 180.0° |
| NAJ | CAE | CAD | H13 | 0.5° | 0.1° |
| CAE | NAJ | CAK | H18 | 179.7° | 179.9° |
| CAK | NAJ | CAE | CAF | 0.2° | 0.0° |
| NAJ | CAK | CAL | H18 | 180.0° | 179.9° |
| NAJ | CAK | CAL | CAF | 0.6° | 0.1° |
| NAJ | CAK | CAL | CAM | 179.2° | 180.0° |
| CAC | CAB | CAG | H11 | 180.0° | 179.7° |
| CAC | CAB | CAG | CAF | 0.2° | 0.0° |
| CAB | CAC | CAD | H13 | 179.7° | 179.9° |
| CAC | CAB | CAG | H14 | 179.8° | 179.7° |
| CAE | CAF | CAL | CAK | 0.7° | 0.0° |
| CAE | CAF | CAG | CAB | 0.1° | 0.1° |
| CAE | CAF | CAL | CAG | 179.7° | 179.9° |
| CAE | CAF | CAL | CAM | 179.4° | 180.0° |
| CAF | CAE | CAD | H13 | 179.5° | 179.9° |
| CAE | CAF | CAG | H14 | 179.9° | 179.7° |
| CAF | CAE | NAJ | H24 | 179.8° | 179.9° |
| CAN | CAO | OAP | H22 | 119.4° | 120.0° |
| CAN | CAO | OAP | H23 | 119.3° | 120.0° |
| CAO | CAN | CAM | H21 | 113.9° | 120.0° |
| CAO | CAN | CAM | CAL | 88.5° | 175.0° |
| CAO | CAN | CAM | H19 | 32.3° | 55.0° |
| CAO | CAN | CAM | H20 | 150.7° | 65.1° |
| CAN | CAO | H22 | H23 | 121.9° | 120.0° |
| CAO | CAN | NAX | H25 | 133.0° | 95.0° |
| CAN | CAO | OAP | H26 | 180.0° | 180.0° |
| OAP | CAO | CAN | CAM | 122.4° | 55.0° |
| OAP | CAO | CAN | H21 | 8.5° | 175.0° |
| OAP | CAO | H22 | H23 | 121.9° | 120.0° |
| CAK | CAL | CAM | CAN | 80.5° | 95.0° |
| CAK | CAL | CAF | CAM | 178.7° | 179.9° |
| CAK | CAL | CAF | CAG | 179.6° | 179.9° |
| CAK | CAL | CAM | H19 | 40.3° | 25.0° |
| CAK | CAL | CAM | H20 | 158.8° | 144.9° |
| CAL | CAK | NAJ | H24 | 179.8° | 179.9° |
| CAN | CAM | CAL | CAF | 101.1° | 85.0° |
| CAN | CAM | CAL | H19 | 120.8° | 120.0° |
| CAN | CAM | CAL | H20 | 120.8° | 120.0° |
| CAN | CAM | H19 | H20 | 117.6° | 120.1° |
| CAM | CAN | CAO | H22 | 3.0° | 175.0° |
| CAM | CAN | CAO | H23 | 118.3° | 65.0° |
| CAM | CAN | NAX | H25 | 100.7° | 25.0° |
| CAB | CAG | CAF | CAL | 179.7° | 180.0° |
| CAB | CAG | CAF | H14 | 180.0° | 179.7° |
| CAG | CAB | CAC | H12 | 180.0° | 180.0° |
| CAL | CAF | CAG | H14 | 0.3° | 0.3° |
| CAF | CAL | CAK | H18 | 179.4° | 179.9° |
| CAF | CAL | CAM | H19 | 138.2° | 155.0° |
| CAF | CAL | CAM | H20 | 19.7° | 35.0° |
| CAG | CAF | CAL | CAM | 0.9° | 0.0° |
| CAF | CAG | CAB | H11 | 179.8° | 179.7° |
| CAM | CAL | CAK | H18 | 0.8° | 0.1° |
| CAL | CAM | H19 | H20 | 117.6° | 120.0° |
| CAL | CAM | CAN | H21 | 157.6° | 55.0° |
| H1 | N | CA | H3 | 120.5° | 86.2° |
| H1 | N | CAI | H15 | 60.5° | 68.5° |
| H1 | N | CAI | H16 | 59.5° | 171.5° |
| H1 | N | CAI | H17 | 179.4° | 51.5° |
| H3 | CA | CB | H4 | 162.3° | 175.0° |
| H3 | CA | CB | H5 | 41.5° | 65.1° |
| H6 | CD1 | CE1 | H8 | 0.6° | 0.1° |
| H7 | CD2 | CE2 | H9 | 0.1° | 0.0° |
| H8 | CE1 | CZ | H10 | 0.6° | 0.1° |
| H9 | CE2 | CZ | H10 | 0.2° | 0.0° |
| H11 | CAB | CAC | H12 | 0.0° | 0.3° |
| H11 | CAB | CAG | H14 | 0.2° | 0.0° |
| H12 | CAC | CAD | H13 | 0.3° | 0.1° |
| H15 | CAI | H16 | H17 | 120.0° | 120.0° |
| H18 | CAK | NAJ | H24 | 0.3° | 0.0° |
| H19 | CAM | CAN | H21 | 81.7° | 65.0° |
| H20 | CAM | CAN | H21 | 36.8° | 175.0° |
| H21 | CAN | CAO | H22 | 110.8° | 65.0° |
| H21 | CAN | CAO | H23 | 127.9° | 55.0° |
| H21 | CAN | NAX | H25 | 17.4° | 145.0° |
| H22 | CAO | OAP | H26 | 60.6° | 60.0° |
| H23 | CAO | OAP | H26 | 60.7° | 60.0° |
