B9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG1 | CB | sing | 1.53Å | 1.53Å | |
| NAG | CAH | sing | 1.37Å | 1.33Å | Aromatic |
| NAG | CAD | sing | 1.38Å | 1.33Å | Aromatic |
| CAH | CAI | doub | 1.34Å | 1.33Å | Aromatic |
| CAC | CAD | doub | 1.39Å | 1.33Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.23Å | |
| CAD | CAE | sing | 1.41Å | 1.34Å | Aromatic |
| CB | CG2 | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CAI | CAE | sing | 1.47Å | 1.33Å | Aromatic |
| CAI | CAJ | sing | 1.51Å | 1.53Å | |
| CAB | CAA | doub | 1.39Å | 1.39Å | Aromatic |
| C | CA | sing | 1.51Å | 1.54Å | |
| C | NAM | sing | 1.35Å | 1.35Å | |
| CAE | CAF | doub | 1.40Å | 1.33Å | Aromatic |
| CA | N | sing | 1.47Å | 1.47Å | |
| CAK | NAM | sing | 1.47Å | 1.48Å | |
| CAK | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | CAL | sing | 1.53Å | 1.55Å | |
| CAA | CAF | sing | 1.37Å | 1.39Å | Aromatic |
| CAL | OAV | sing | 1.43Å | 1.44Å | |
| N | CAU | sing | 1.47Å | 1.47Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CG1 | H5 | sing | 1.09Å | 1.10Å | |
| CG1 | H6 | sing | 1.09Å | 1.10Å | |
| CG1 | H7 | sing | 1.09Å | 1.10Å | |
| CG2 | H8 | sing | 1.09Å | 1.10Å | |
| CG2 | H9 | sing | 1.09Å | 1.10Å | |
| CG2 | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.08Å | 1.08Å | |
| CAB | H12 | sing | 1.08Å | 1.08Å | |
| CAC | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.09Å | 1.10Å | |
| CAL | H19 | sing | 1.09Å | 1.10Å | |
| CAL | H20 | sing | 1.09Å | 1.10Å | |
| CAU | H21 | sing | 1.09Å | 1.10Å | |
| CAU | H22 | sing | 1.09Å | 1.10Å | |
| CAU | H23 | sing | 1.09Å | 1.10Å | |
| NAG | H24 | sing | 0.97Å | 1.00Å | |
| NAM | H25 | sing | 0.97Å | 1.00Å | |
| OAV | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG1 | CB | CG2 | 109.2° | 109.5° |
| CG1 | CB | CA | 110.6° | 109.5° |
| CG1 | CB | H4 | 108.8° | 109.4° |
| CB | CG1 | H5 | 109.5° | 109.5° |
| CB | CG1 | H6 | 109.5° | 109.5° |
| CB | CG1 | H7 | 109.5° | 109.5° |
| CAH | NAG | CAD | 108.4° | 109.9° |
| NAG | CAH | CAI | 107.0° | 110.0° |
| NAG | CAH | H15 | 126.5° | 125.0° |
| CAH | NAG | H24 | 125.8° | 125.0° |
| NAG | CAD | CAC | 130.7° | 133.5° |
| NAG | CAD | CAE | 108.1° | 107.2° |
| CAD | NAG | H24 | 125.8° | 125.1° |
| CAH | CAI | CAE | 109.7° | 107.0° |
| CAH | CAI | CAJ | 124.6° | 126.5° |
| CAI | CAH | H15 | 126.5° | 125.0° |
| CAD | CAC | CAB | 119.9° | 119.8° |
| CAC | CAD | CAE | 121.2° | 119.3° |
| CAD | CAC | H13 | 120.1° | 120.0° |
| CAC | CAB | CAA | 119.0° | 120.7° |
| CAC | CAB | H12 | 120.5° | 119.7° |
| CAB | CAC | H13 | 120.1° | 120.2° |
| O | C | CA | 120.4° | 120.0° |
| O | C | NAM | 123.4° | 120.0° |
| CAD | CAE | CAI | 106.8° | 106.0° |
| CAD | CAE | CAF | 121.5° | 119.9° |
| CG2 | CB | CA | 110.7° | 109.5° |
| CG2 | CB | H4 | 108.8° | 109.4° |
| CB | CG2 | H8 | 109.5° | 109.5° |
| CB | CG2 | H9 | 109.5° | 109.5° |
| CB | CG2 | H10 | 109.4° | 109.5° |
| CB | CA | C | 110.8° | 109.5° |
| CB | CA | N | 111.0° | 109.5° |
| CB | CA | H3 | 108.0° | 109.4° |
| CA | CB | H4 | 108.7° | 109.5° |
| CAE | CAI | CAJ | 125.7° | 126.5° |
| CAI | CAE | CAF | 131.6° | 134.1° |
| CAI | CAJ | CAK | 108.6° | 109.5° |
| CAI | CAJ | H16 | 109.7° | 109.5° |
| CAI | CAJ | H17 | 109.7° | 109.5° |
| CAB | CAA | CAF | 118.4° | 120.5° |
| CAB | CAA | H11 | 120.8° | 119.7° |
| CAA | CAB | H12 | 120.5° | 119.6° |
| CA | C | NAM | 116.2° | 120.0° |
| C | CA | N | 110.1° | 109.5° |
| C | CA | H3 | 108.0° | 109.5° |
| C | NAM | CAK | 122.2° | 120.0° |
| C | NAM | H25 | 118.9° | 120.0° |
| CAE | CAF | CAA | 120.0° | 119.8° |
| CAE | CAF | H14 | 120.0° | 120.1° |
| CA | N | CAU | 110.4° | 111.0° |
| CA | N | H1 | 109.2° | 111.0° |
| N | CA | H3 | 108.9° | 109.5° |
| NAM | CAK | CAJ | 110.7° | 109.5° |
| NAM | CAK | CAL | 110.8° | 109.5° |
| NAM | CAK | H18 | 108.7° | 109.4° |
| CAK | NAM | H25 | 118.9° | 120.0° |
| CAJ | CAK | CAL | 110.9° | 109.5° |
| CAK | CAJ | H16 | 109.7° | 109.5° |
| CAK | CAJ | H17 | 109.7° | 109.4° |
| CAJ | CAK | H18 | 107.9° | 109.5° |
| CAK | CAL | OAV | 112.2° | 109.5° |
| CAL | CAK | H18 | 107.8° | 109.5° |
| CAK | CAL | H19 | 108.8° | 109.5° |
| CAK | CAL | H20 | 108.8° | 109.4° |
| CAF | CAA | H11 | 120.8° | 119.7° |
| CAA | CAF | H14 | 120.0° | 120.1° |
| OAV | CAL | H19 | 108.8° | 109.5° |
| OAV | CAL | H20 | 108.8° | 109.5° |
| CAL | OAV | H26 | 109.5° | 114.0° |
| CAU | N | H1 | 109.2° | 111.0° |
| N | CAU | H21 | 109.5° | 109.5° |
| N | CAU | H22 | 109.5° | 109.4° |
| N | CAU | H23 | 109.5° | 109.5° |
| H5 | CG1 | H6 | 109.5° | 109.4° |
| H5 | CG1 | H7 | 109.5° | 109.4° |
| H6 | CG1 | H7 | 109.4° | 109.4° |
| H8 | CG2 | H9 | 109.5° | 109.5° |
| H8 | CG2 | H10 | 109.5° | 109.5° |
| H9 | CG2 | H10 | 109.5° | 109.5° |
| H16 | CAJ | H17 | 109.4° | 109.5° |
| H19 | CAL | H20 | 109.5° | 109.5° |
| H21 | CAU | H22 | 109.5° | 109.4° |
| H21 | CAU | H23 | 109.5° | 109.5° |
| H22 | CAU | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG1 | CB | CG2 | CA | 122.0° | 120.0° |
| CG1 | CB | CG2 | H4 | 118.6° | 119.9° |
| CG1 | CB | CA | H4 | 119.3° | 120.0° |
| CG1 | CB | CA | C | 68.1° | 175.1° |
| CG1 | CB | CA | N | 169.2° | 64.9° |
| CG1 | CB | CA | H3 | 49.9° | 55.1° |
| CB | CG1 | H5 | H6 | 120.0° | 120.0° |
| CB | CG1 | H5 | H7 | 120.0° | 120.0° |
| CB | CG1 | H6 | H7 | 120.0° | 120.0° |
| CG1 | CB | CG2 | H8 | 180.0° | 175.3° |
| CG1 | CB | CG2 | H9 | 60.0° | 55.3° |
| CG1 | CB | CG2 | H10 | 60.0° | 64.7° |
| CAH | NAG | CAD | H24 | 180.0° | 180.0° |
| NAG | CAH | CAI | H15 | 180.0° | 180.0° |
| CAH | NAG | CAD | CAC | 180.0° | 179.9° |
| CAH | NAG | CAD | CAE | 0.2° | 0.0° |
| NAG | CAH | CAI | CAE | 0.2° | 0.0° |
| NAG | CAH | CAI | CAJ | 179.5° | 180.0° |
| CAD | NAG | CAH | CAI | 0.0° | 0.0° |
| NAG | CAD | CAC | CAE | 179.7° | 179.9° |
| NAG | CAD | CAC | CAB | 180.0° | 180.0° |
| NAG | CAD | CAE | CAI | 0.3° | 0.0° |
| NAG | CAD | CAE | CAF | 179.8° | 179.9° |
| NAG | CAD | CAC | H13 | 0.0° | 0.1° |
| CAD | NAG | CAH | H15 | 180.0° | 180.0° |
| CAH | CAI | CAE | CAD | 0.3° | 0.0° |
| CAH | CAI | CAE | CAJ | 179.3° | 179.9° |
| CAH | CAI | CAE | CAF | 179.9° | 179.9° |
| CAH | CAI | CAJ | CAK | 32.7° | 95.1° |
| CAH | CAI | CAJ | H16 | 87.2° | 25.0° |
| CAH | CAI | CAJ | H17 | 152.6° | 145.0° |
| CAI | CAH | NAG | H24 | 179.9° | 180.0° |
| CAD | CAC | CAB | H13 | 180.0° | 179.9° |
| CAC | CAD | CAE | CAI | 179.9° | 179.9° |
| CAD | CAC | CAB | CAA | 0.5° | 0.1° |
| CAC | CAD | CAE | CAF | 0.1° | 0.0° |
| CAD | CAC | CAB | H12 | 179.5° | 179.9° |
| CAC | CAD | NAG | H24 | 0.0° | 0.1° |
| CAB | CAC | CAD | CAE | 0.3° | 0.1° |
| CAC | CAB | CAA | H12 | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 0.5° | 0.0° |
| CAC | CAB | CAA | H11 | 179.6° | 179.8° |
| O | C | CA | CB | 75.6° | 100.9° |
| O | C | CA | NAM | 178.2° | 180.0° |
| O | C | CA | N | 161.2° | 19.1° |
| O | C | NAM | CAK | 1.3° | 5.0° |
| O | C | CA | H3 | 42.5° | 139.1° |
| O | C | NAM | H25 | 178.8° | 174.9° |
| CAD | CAE | CAI | CAF | 179.8° | 179.9° |
| CAD | CAE | CAI | CAJ | 179.7° | 180.0° |
| CAD | CAE | CAF | CAA | 0.1° | 0.0° |
| CAE | CAD | CAC | H13 | 179.7° | 180.0° |
| CAD | CAE | CAF | H14 | 179.9° | 179.7° |
| CAE | CAD | NAG | H24 | 179.7° | 180.0° |
| CG2 | CB | CA | H4 | 119.5° | 120.0° |
| CG2 | CB | CA | C | 53.1° | 64.9° |
| CG2 | CB | CA | N | 69.6° | 55.1° |
| CG2 | CB | CA | H3 | 171.1° | 175.1° |
| CG2 | CB | CG1 | H5 | 180.0° | 58.0° |
| CG2 | CB | CG1 | H6 | 60.0° | 178.0° |
| CG2 | CB | CG1 | H7 | 60.0° | 62.0° |
| CB | CG2 | H8 | H9 | 120.0° | 120.0° |
| CB | CG2 | H8 | H10 | 120.0° | 120.0° |
| CB | CG2 | H9 | H10 | 120.0° | 120.0° |
| CB | CA | C | N | 123.2° | 120.0° |
| CB | CA | C | H3 | 118.1° | 120.0° |
| CB | CA | C | NAM | 106.1° | 79.1° |
| CB | CA | N | H3 | 118.7° | 119.9° |
| CB | CA | N | CAU | 156.7° | 111.5° |
| CB | CA | N | H1 | 83.2° | 124.5° |
| CA | CB | CG1 | H5 | 57.9° | 178.0° |
| CA | CB | CG1 | H6 | 178.0° | 62.0° |
| CA | CB | CG1 | H7 | 62.1° | 58.0° |
| CA | CB | CG2 | H8 | 58.0° | 64.7° |
| CA | CB | CG2 | H9 | 62.0° | 175.3° |
| CA | CB | CG2 | H10 | 178.0° | 55.3° |
| CAE | CAI | CAJ | CAK | 146.5° | 85.0° |
| CAI | CAE | CAF | CAA | 179.9° | 179.9° |
| CAI | CAE | CAF | H14 | 0.1° | 0.4° |
| CAE | CAI | CAH | H15 | 179.8° | 180.0° |
| CAE | CAI | CAJ | H16 | 93.6° | 155.0° |
| CAE | CAI | CAJ | H17 | 26.6° | 35.0° |
| CAJ | CAI | CAE | CAF | 0.5° | 0.1° |
| CAI | CAJ | CAK | NAM | 61.1° | 65.0° |
| CAI | CAJ | CAK | H16 | 119.9° | 120.0° |
| CAI | CAJ | CAK | H17 | 119.9° | 119.9° |
| CAI | CAJ | CAK | CAL | 175.5° | 175.0° |
| CAJ | CAI | CAH | H15 | 0.5° | 0.0° |
| CAI | CAJ | H16 | H17 | 120.4° | 120.0° |
| CAI | CAJ | CAK | H18 | 57.6° | 55.0° |
| CAB | CAA | CAF | CAE | 0.3° | 0.1° |
| CAB | CAA | CAF | H11 | 180.0° | 179.8° |
| CAA | CAB | CAC | H13 | 179.5° | 180.0° |
| CAB | CAA | CAF | H14 | 179.7° | 179.7° |
| C | CA | N | H3 | 118.2° | 120.0° |
| CA | C | NAM | CAK | 179.4° | 175.0° |
| C | CA | N | CAU | 80.3° | 128.5° |
| C | CA | N | H1 | 39.9° | 4.4° |
| C | CA | CB | H4 | 172.5° | 55.1° |
| CA | C | NAM | H25 | 0.6° | 5.1° |
| NAM | C | CA | N | 17.1° | 160.9° |
| C | NAM | CAK | H25 | 180.0° | 179.9° |
| C | NAM | CAK | CAJ | 131.2° | 155.0° |
| C | NAM | CAK | CAL | 105.4° | 85.0° |
| NAM | C | CA | H3 | 135.8° | 40.9° |
| C | NAM | CAK | H18 | 12.9° | 35.0° |
| CAE | CAF | CAA | H14 | 180.0° | 179.7° |
| CAE | CAF | CAA | H11 | 179.7° | 179.7° |
| CA | N | CAU | H1 | 120.1° | 124.0° |
| N | CA | CB | H4 | 49.9° | 175.1° |
| CA | N | CAU | H21 | 180.0° | 65.2° |
| CA | N | CAU | H22 | 60.0° | 54.8° |
| CA | N | CAU | H23 | 60.0° | 174.7° |
| NAM | CAK | CAJ | CAL | 123.4° | 120.0° |
| NAM | CAK | CAJ | H18 | 118.8° | 120.0° |
| NAM | CAK | CAL | H18 | 118.8° | 120.0° |
| NAM | CAK | CAL | OAV | 54.6° | 65.0° |
| NAM | CAK | CAJ | H16 | 179.0° | 175.0° |
| NAM | CAK | CAJ | H17 | 58.8° | 55.0° |
| NAM | CAK | CAL | H19 | 65.8° | 55.0° |
| NAM | CAK | CAL | H20 | 175.1° | 175.0° |
| CAJ | CAK | CAL | H18 | 117.9° | 120.0° |
| CAJ | CAK | CAL | OAV | 68.7° | 55.0° |
| CAK | CAJ | H16 | H17 | 120.4° | 120.0° |
| CAJ | CAK | CAL | H19 | 170.9° | 175.0° |
| CAJ | CAK | CAL | H20 | 51.7° | 65.0° |
| CAJ | CAK | NAM | H25 | 48.8° | 25.1° |
| CAK | CAL | OAV | H19 | 120.4° | 120.0° |
| CAK | CAL | OAV | H20 | 120.4° | 120.0° |
| CAL | CAK | CAJ | H16 | 55.6° | 55.0° |
| CAL | CAK | CAJ | H17 | 64.6° | 65.0° |
| CAK | CAL | H19 | H20 | 118.7° | 120.0° |
| CAL | CAK | NAM | H25 | 74.7° | 95.0° |
| CAK | CAL | OAV | H26 | 180.0° | 179.9° |
| CAF | CAA | CAB | H12 | 179.5° | 180.0° |
| OAV | CAL | CAK | H18 | 173.4° | 175.0° |
| OAV | CAL | H19 | H20 | 118.8° | 120.0° |
| CAU | N | CA | H3 | 37.9° | 8.4° |
| N | CAU | H21 | H22 | 120.0° | 120.0° |
| N | CAU | H21 | H23 | 120.0° | 120.1° |
| N | CAU | H22 | H23 | 120.0° | 120.0° |
| H1 | N | CA | H3 | 158.0° | 115.6° |
| H1 | N | CAU | H21 | 59.9° | 170.7° |
| H1 | N | CAU | H22 | 179.9° | 69.3° |
| H1 | N | CAU | H23 | 60.1° | 50.7° |
| H3 | CA | CB | H4 | 69.4° | 64.9° |
| H4 | CB | CG1 | H5 | 61.3° | 62.0° |
| H4 | CB | CG1 | H6 | 58.7° | 58.0° |
| H4 | CB | CG1 | H7 | 178.6° | 178.1° |
| H4 | CB | CG2 | H8 | 61.3° | 55.3° |
| H4 | CB | CG2 | H9 | 178.6° | 64.7° |
| H4 | CB | CG2 | H10 | 58.6° | 175.3° |
| H5 | CG1 | H6 | H7 | 120.0° | 119.9° |
| H8 | CG2 | H9 | H10 | 120.0° | 120.0° |
| H11 | CAA | CAB | H12 | 0.5° | 0.2° |
| H11 | CAA | CAF | H14 | 0.3° | 0.0° |
| H12 | CAB | CAC | H13 | 0.5° | 0.0° |
| H15 | CAH | NAG | H24 | 0.0° | 0.0° |
| H16 | CAJ | CAK | H18 | 62.3° | 65.0° |
| H17 | CAJ | CAK | H18 | 177.5° | 175.0° |
| H18 | CAK | CAL | H19 | 53.0° | 65.0° |
| H18 | CAK | CAL | H20 | 66.1° | 55.0° |
| H18 | CAK | NAM | H25 | 167.1° | 145.1° |
| H19 | CAL | OAV | H26 | 59.6° | 60.0° |
| H20 | CAL | OAV | H26 | 59.6° | 60.0° |
| H21 | CAU | H22 | H23 | 120.0° | 119.9° |
