88G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAH | doub | 1.38Å | 1.47Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.42Å | Aromatic |
| CAH | CAO | sing | 1.38Å | 1.44Å | Aromatic |
| CAI | CAP | doub | 1.38Å | 1.44Å | Aromatic |
| CAO | CAY | doub | 1.39Å | 1.43Å | Aromatic |
| CAP | CAY | sing | 1.40Å | 1.48Å | Aromatic |
| CAY | CAU | sing | 1.48Å | 1.47Å | |
| CAU | N | sing | 1.35Å | 1.44Å | |
| CAU | OAB | doub | 1.22Å | 1.29Å | |
| N | CA | sing | 1.46Å | 1.57Å | |
| O | C | doub | 1.21Å | 1.29Å | |
| CA | CB | sing | 1.53Å | 1.60Å | |
| CA | C | sing | 1.51Å | 1.62Å | |
| CB | CG | sing | 1.51Å | 1.42Å | |
| C | NAS | sing | 1.35Å | 1.43Å | |
| CAA | CAW | sing | 1.51Å | 1.42Å | |
| CAW | CAL | doub | 1.38Å | 1.45Å | Aromatic |
| CAW | CAZ | sing | 1.39Å | 1.46Å | Aromatic |
| NAS | CAZ | sing | 1.40Å | 1.40Å | |
| CG | CD1 | doub | 1.38Å | 1.43Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.45Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.42Å | Aromatic |
| CAZ | CAQ | doub | 1.39Å | 1.43Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.43Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.45Å | Aromatic |
| CAQ | CAK | sing | 1.38Å | 1.45Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.45Å | Aromatic |
| CE1 | CZ | doub | 1.38Å | 1.46Å | Aromatic |
| CE2 | CZ | sing | 1.38Å | 1.44Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAQ | H7 | sing | 1.08Å | 1.08Å | |
| NAS | H8 | sing | 0.97Å | 1.00Å | |
| CA | H9 | sing | 1.09Å | 1.10Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| CB | H11 | sing | 1.09Å | 1.10Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å | |
| CE1 | H13 | sing | 1.08Å | 1.08Å | |
| CZ | H14 | sing | 1.08Å | 1.08Å | |
| CE2 | H15 | sing | 1.08Å | 1.08Å | |
| CD2 | H16 | sing | 1.08Å | 1.08Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| CAO | H18 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAE | H20 | sing | 1.08Å | 1.08Å | |
| CAI | H21 | sing | 1.08Å | 1.08Å | |
| CAP | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAE | CAI | 119.9° | 120.3° |
| CAE | CAH | CAO | 125.7° | 120.1° |
| CAE | CAH | H19 | 117.1° | 120.0° |
| CAH | CAE | H20 | 120.1° | 119.9° |
| CAE | CAI | CAP | 114.0° | 120.2° |
| CAI | CAE | H20 | 120.0° | 119.9° |
| CAE | CAI | H21 | 123.0° | 119.9° |
| CAH | CAO | CAY | 115.4° | 119.9° |
| CAH | CAO | H18 | 122.3° | 120.1° |
| CAO | CAH | H19 | 117.1° | 119.9° |
| CAI | CAP | CAY | 127.0° | 119.8° |
| CAP | CAI | H21 | 123.0° | 119.9° |
| CAI | CAP | H22 | 116.5° | 120.1° |
| CAO | CAY | CAP | 117.9° | 119.7° |
| CAO | CAY | CAU | 115.1° | 120.2° |
| CAY | CAO | H18 | 122.3° | 120.1° |
| CAP | CAY | CAU | 127.0° | 120.1° |
| CAY | CAP | H22 | 116.5° | 120.0° |
| CAY | CAU | N | 111.9° | 120.1° |
| CAY | CAU | OAB | 123.9° | 120.0° |
| N | CAU | OAB | 124.2° | 120.0° |
| CAU | N | CA | 122.7° | 120.0° |
| CAU | N | H17 | 118.6° | 120.0° |
| N | CA | CB | 119.4° | 109.5° |
| N | CA | C | 112.3° | 109.5° |
| N | CA | H9 | 105.6° | 109.5° |
| CA | N | H17 | 118.7° | 120.0° |
| O | C | CA | 119.4° | 120.0° |
| O | C | NAS | 124.8° | 120.0° |
| CB | CA | C | 107.7° | 109.5° |
| CA | CB | CG | 107.9° | 109.5° |
| CB | CA | H9 | 105.4° | 109.5° |
| CA | CB | H10 | 109.9° | 109.4° |
| CA | CB | H11 | 109.9° | 109.5° |
| CA | C | NAS | 115.8° | 120.0° |
| C | CA | H9 | 105.2° | 109.5° |
| CB | CG | CD1 | 118.7° | 120.0° |
| CB | CG | CD2 | 120.2° | 120.0° |
| CG | CB | H10 | 109.9° | 109.5° |
| CG | CB | H11 | 109.9° | 109.5° |
| C | NAS | CAZ | 109.9° | 120.0° |
| C | NAS | H8 | 125.0° | 120.0° |
| CAA | CAW | CAL | 121.2° | 120.0° |
| CAA | CAW | CAZ | 117.6° | 120.0° |
| CAW | CAA | H1 | 109.5° | 109.5° |
| CAW | CAA | H2 | 109.5° | 109.5° |
| CAW | CAA | H3 | 109.5° | 109.4° |
| CAL | CAW | CAZ | 121.1° | 120.0° |
| CAW | CAL | CAJ | 119.3° | 120.1° |
| CAW | CAL | H4 | 120.4° | 120.0° |
| CAW | CAZ | NAS | 115.9° | 120.1° |
| CAW | CAZ | CAQ | 119.3° | 119.8° |
| NAS | CAZ | CAQ | 124.7° | 120.1° |
| CAZ | NAS | H8 | 125.0° | 120.0° |
| CD1 | CG | CD2 | 120.9° | 120.0° |
| CG | CD1 | CE1 | 119.0° | 120.0° |
| CG | CD1 | H12 | 120.5° | 120.0° |
| CG | CD2 | CE2 | 121.4° | 120.0° |
| CG | CD2 | H16 | 119.3° | 120.0° |
| CAL | CAJ | CAK | 119.6° | 120.2° |
| CAJ | CAL | H4 | 120.3° | 119.9° |
| CAL | CAJ | H5 | 120.2° | 120.0° |
| CAZ | CAQ | CAK | 119.1° | 119.9° |
| CAZ | CAQ | H7 | 120.4° | 120.0° |
| CD1 | CE1 | CZ | 119.9° | 120.0° |
| CE1 | CD1 | H12 | 120.5° | 120.1° |
| CD1 | CE1 | H13 | 120.1° | 120.0° |
| CAJ | CAK | CAQ | 121.6° | 120.1° |
| CAK | CAJ | H5 | 120.2° | 119.9° |
| CAJ | CAK | H6 | 119.2° | 120.0° |
| CAQ | CAK | H6 | 119.2° | 119.9° |
| CAK | CAQ | H7 | 120.5° | 120.0° |
| CD2 | CE2 | CZ | 116.4° | 120.0° |
| CD2 | CE2 | H15 | 121.8° | 120.0° |
| CE2 | CD2 | H16 | 119.3° | 120.0° |
| CE1 | CZ | CE2 | 122.3° | 120.0° |
| CZ | CE1 | H13 | 120.1° | 120.0° |
| CE1 | CZ | H14 | 118.9° | 120.0° |
| CE2 | CZ | H14 | 118.8° | 120.0° |
| CZ | CE2 | H15 | 121.7° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H10 | CB | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAE | CAI | H20 | 180.0° | 179.9° |
| CAE | CAH | CAO | H19 | 180.0° | 179.9° |
| CAH | CAE | CAI | CAP | 0.1° | 0.2° |
| CAE | CAH | CAO | CAY | 2.1° | 0.1° |
| CAE | CAH | CAO | H18 | 177.9° | 179.9° |
| CAH | CAE | CAI | H21 | 179.9° | 179.9° |
| CAI | CAE | CAH | CAO | 1.6° | 0.1° |
| CAE | CAI | CAP | H21 | 180.0° | 179.7° |
| CAE | CAI | CAP | CAY | 0.8° | 0.6° |
| CAI | CAE | CAH | H19 | 178.4° | 180.0° |
| CAE | CAI | CAP | H22 | 179.2° | 180.0° |
| CAH | CAO | CAY | H18 | 180.0° | 180.0° |
| CAH | CAO | CAY | CAP | 1.2° | 0.2° |
| CAH | CAO | CAY | CAU | 178.9° | 180.0° |
| CAO | CAH | CAE | H20 | 178.4° | 180.0° |
| CAI | CAP | CAY | CAO | 0.2° | 0.5° |
| CAI | CAP | CAY | H22 | 180.0° | 179.5° |
| CAI | CAP | CAY | CAU | 179.7° | 179.7° |
| CAP | CAI | CAE | H20 | 180.0° | 179.7° |
| CAO | CAY | CAP | CAU | 179.9° | 179.7° |
| CAO | CAY | CAU | N | 9.5° | 180.0° |
| CAO | CAY | CAU | OAB | 171.7° | 0.0° |
| CAY | CAO | CAH | H19 | 177.9° | 180.0° |
| CAO | CAY | CAP | H22 | 179.8° | 180.0° |
| CAP | CAY | CAU | N | 170.5° | 0.3° |
| CAP | CAY | CAU | OAB | 8.2° | 179.7° |
| CAP | CAY | CAO | H18 | 178.8° | 179.7° |
| CAY | CAP | CAI | H21 | 179.2° | 179.8° |
| CAY | CAU | N | OAB | 178.8° | 180.0° |
| CAY | CAU | N | CA | 178.1° | 180.0° |
| CAY | CAU | N | H17 | 1.9° | 0.1° |
| CAU | CAY | CAO | H18 | 1.1° | 0.0° |
| CAU | CAY | CAP | H22 | 0.2° | 0.3° |
| CAU | N | CA | H17 | 180.0° | 179.9° |
| CAU | N | CA | CB | 174.1° | 85.0° |
| CAU | N | CA | C | 58.4° | 155.1° |
| CAU | N | CA | H9 | 55.8° | 35.0° |
| OAB | CAU | N | CA | 3.1° | 0.0° |
| OAB | CAU | N | H17 | 176.9° | 180.0° |
| N | CA | C | O | 57.9° | 0.1° |
| N | CA | CB | C | 129.7° | 120.0° |
| N | CA | CB | H9 | 118.4° | 120.0° |
| N | CA | C | H9 | 114.4° | 120.0° |
| N | CA | CB | CG | 179.6° | 65.0° |
| N | CA | C | NAS | 125.3° | 180.0° |
| N | CA | CB | H10 | 59.8° | 175.0° |
| N | CA | CB | H11 | 60.7° | 55.0° |
| O | C | CA | CB | 75.7° | 120.0° |
| O | C | CA | NAS | 176.9° | 179.9° |
| O | C | NAS | CAZ | 8.6° | 5.6° |
| O | C | NAS | H8 | 171.4° | 174.4° |
| O | C | CA | H9 | 172.3° | 119.9° |
| CB | CA | C | H9 | 112.0° | 120.0° |
| CA | CB | CG | H10 | 119.8° | 120.0° |
| CA | CB | CG | H11 | 119.7° | 120.0° |
| CB | CA | C | NAS | 101.2° | 60.0° |
| CA | CB | CG | CD1 | 93.8° | 90.0° |
| CA | CB | CG | CD2 | 82.4° | 90.3° |
| CA | CB | H10 | H11 | 120.8° | 120.0° |
| CB | CA | N | H17 | 5.9° | 95.0° |
| C | CA | CB | CG | 49.9° | 175.0° |
| CA | C | NAS | CAZ | 174.7° | 174.5° |
| CA | C | NAS | H8 | 5.3° | 5.5° |
| C | CA | CB | H10 | 69.8° | 55.0° |
| C | CA | CB | H11 | 169.7° | 64.9° |
| C | CA | N | H17 | 121.6° | 25.0° |
| CB | CG | CD1 | CD2 | 176.2° | 179.6° |
| CB | CG | CD1 | CE1 | 175.5° | 180.0° |
| CB | CG | CD2 | CE2 | 176.8° | 179.8° |
| CG | CB | CA | H9 | 62.0° | 55.0° |
| CG | CB | H10 | H11 | 120.7° | 120.0° |
| CB | CG | CD1 | H12 | 4.5° | 0.1° |
| CB | CG | CD2 | H16 | 3.2° | 0.1° |
| C | NAS | CAZ | CAW | 97.9° | 155.5° |
| C | NAS | CAZ | H8 | 180.0° | 180.0° |
| C | NAS | CAZ | CAQ | 78.0° | 24.9° |
| NAS | C | CA | H9 | 10.8° | 60.0° |
| CAA | CAW | CAL | CAZ | 179.7° | 179.7° |
| CAA | CAW | CAZ | NAS | 3.0° | 0.0° |
| CAA | CAW | CAL | CAJ | 179.9° | 180.0° |
| CAA | CAW | CAZ | CAQ | 179.1° | 179.7° |
| CAW | CAA | H1 | H2 | 120.0° | 120.0° |
| CAW | CAA | H1 | H3 | 120.0° | 120.0° |
| CAW | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAW | CAL | H4 | 0.1° | 0.1° |
| CAL | CAW | CAZ | NAS | 177.3° | 179.8° |
| CAW | CAL | CAJ | H4 | 180.0° | 179.9° |
| CAL | CAW | CAZ | CAQ | 1.2° | 0.5° |
| CAW | CAL | CAJ | CAK | 0.9° | 0.1° |
| CAL | CAW | CAA | H1 | 89.8° | 89.9° |
| CAL | CAW | CAA | H2 | 150.2° | 150.0° |
| CAL | CAW | CAA | H3 | 30.2° | 30.1° |
| CAW | CAL | CAJ | H5 | 179.1° | 180.0° |
| CAW | CAZ | NAS | CAQ | 175.9° | 179.7° |
| CAZ | CAW | CAL | CAJ | 0.4° | 0.2° |
| CAW | CAZ | CAQ | CAK | 0.7° | 0.6° |
| CAZ | CAW | CAA | H1 | 89.8° | 90.3° |
| CAZ | CAW | CAA | H2 | 30.1° | 29.7° |
| CAZ | CAW | CAA | H3 | 150.1° | 149.7° |
| CAZ | CAW | CAL | H4 | 179.6° | 179.7° |
| CAW | CAZ | CAQ | H7 | 179.3° | 179.7° |
| CAW | CAZ | NAS | H8 | 82.1° | 24.5° |
| NAS | CAZ | CAQ | CAK | 176.5° | 179.8° |
| NAS | CAZ | CAQ | H7 | 3.6° | 0.0° |
| CG | CD1 | CE1 | H12 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.7° | 0.5° |
| CG | CD1 | CE1 | CZ | 1.8° | 0.0° |
| CD1 | CG | CB | H10 | 25.9° | 29.9° |
| CD1 | CG | CB | H11 | 146.4° | 149.9° |
| CG | CD1 | CE1 | H13 | 178.2° | 179.9° |
| CD1 | CG | CD2 | H16 | 179.3° | 179.7° |
| CD2 | CG | CD1 | CE1 | 0.7° | 0.3° |
| CG | CD2 | CE2 | H16 | 180.0° | 179.8° |
| CG | CD2 | CE2 | CZ | 0.8° | 0.5° |
| CD2 | CG | CB | H10 | 157.9° | 149.7° |
| CD2 | CG | CB | H11 | 37.4° | 29.7° |
| CD2 | CG | CD1 | H12 | 179.3° | 179.7° |
| CG | CD2 | CE2 | H15 | 179.2° | 179.7° |
| CAL | CAJ | CAK | H5 | 180.0° | 179.9° |
| CAL | CAJ | CAK | CAQ | 1.4° | 0.0° |
| CAL | CAJ | CAK | H6 | 178.6° | 180.0° |
| CAZ | CAQ | CAK | CAJ | 0.6° | 0.3° |
| CAZ | CAQ | CAK | H7 | 180.0° | 179.8° |
| CAZ | CAQ | CAK | H6 | 179.5° | 179.7° |
| CAQ | CAZ | NAS | H8 | 102.0° | 155.1° |
| CD1 | CE1 | CZ | H13 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 1.7° | 0.1° |
| CD1 | CE1 | CZ | H14 | 178.3° | 180.0° |
| CAJ | CAK | CAQ | H6 | 180.0° | 180.0° |
| CAK | CAJ | CAL | H4 | 179.1° | 180.0° |
| CAJ | CAK | CAQ | H7 | 179.4° | 180.0° |
| CAQ | CAK | CAJ | H5 | 178.6° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.4° | 0.2° |
| CD2 | CE2 | CZ | H15 | 180.0° | 179.8° |
| CD2 | CE2 | CZ | H14 | 179.6° | 179.8° |
| CE1 | CZ | CE2 | H14 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | H12 | 178.2° | 180.0° |
| CE1 | CZ | CE2 | H15 | 179.6° | 180.0° |
| CE2 | CZ | CE1 | H13 | 178.3° | 180.0° |
| CZ | CE2 | CD2 | H16 | 179.2° | 179.8° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAL | CAJ | H5 | 0.9° | 0.1° |
| H5 | CAJ | CAK | H6 | 1.4° | 0.0° |
| H6 | CAK | CAQ | H7 | 0.5° | 0.0° |
| H9 | CA | CB | H10 | 178.2° | 65.0° |
| H9 | CA | CB | H11 | 57.7° | 175.0° |
| H9 | CA | N | H17 | 124.2° | 145.1° |
| H12 | CD1 | CE1 | H13 | 1.9° | 0.0° |
| H13 | CE1 | CZ | H14 | 1.7° | 0.0° |
| H14 | CZ | CE2 | H15 | 0.4° | 0.0° |
| H15 | CE2 | CD2 | H16 | 0.8° | 0.0° |
| H18 | CAO | CAH | H19 | 2.1° | 0.0° |
| H19 | CAH | CAE | H20 | 1.6° | 0.1° |
| H20 | CAE | CAI | H21 | 0.0° | 0.0° |
| H21 | CAI | CAP | H22 | 0.8° | 0.3° |
