88D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAI | doub | 1.34Å | 1.35Å | Aromatic |
| CAJ | SE | sing | 1.98Å | 1.95Å | Aromatic |
| CAI | CAO | sing | 1.43Å | 1.34Å | Aromatic |
| SE | CAY | sing | 1.98Å | 1.95Å | Aromatic |
| CAO | CAY | doub | 1.36Å | 1.34Å | Aromatic |
| CAY | CAT | sing | 1.46Å | 1.33Å | |
| CAT | N | sing | 1.35Å | 1.36Å | |
| CAT | OAB | doub | 1.22Å | 1.24Å | |
| N | CA | sing | 1.46Å | 1.49Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CB | CG | sing | 1.51Å | 1.39Å | |
| C | NAQ | sing | 1.35Å | 1.36Å | |
| NAQ | CAX | sing | 1.40Å | 1.34Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | CAW | sing | 1.51Å | 1.40Å | |
| CAX | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAN | sing | 1.39Å | 1.38Å | Aromatic |
| CAW | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| CE1 | CZ | doub | 1.38Å | 1.40Å | Aromatic |
| CE2 | CZ | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CAN | H7 | sing | 1.08Å | 1.08Å | |
| NAQ | 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 | |
| CAJ | H18 | sing | 1.08Å | 1.08Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å | |
| CAO | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAJ | SE | 110.5° | 102.1° |
| CAJ | CAI | CAO | 117.8° | 122.3° |
| CAI | CAJ | H18 | 124.8° | 129.0° |
| CAJ | CAI | H19 | 121.1° | 118.8° |
| CAJ | SE | CAY | 82.9° | 92.3° |
| SE | CAJ | H18 | 124.7° | 128.9° |
| CAI | CAO | CAY | 117.1° | 121.5° |
| CAO | CAI | H19 | 121.1° | 118.9° |
| CAI | CAO | H20 | 121.5° | 119.3° |
| SE | CAY | CAO | 111.7° | 101.8° |
| SE | CAY | CAT | 127.0° | 129.1° |
| CAO | CAY | CAT | 121.3° | 129.1° |
| CAY | CAO | H20 | 121.4° | 119.2° |
| CAY | CAT | N | 116.9° | 120.0° |
| CAY | CAT | OAB | 121.1° | 120.0° |
| N | CAT | OAB | 122.0° | 120.0° |
| CAT | N | CA | 119.4° | 120.0° |
| CAT | N | H17 | 120.3° | 120.0° |
| N | CA | CB | 110.7° | 109.4° |
| N | CA | C | 109.2° | 109.5° |
| N | CA | H9 | 108.5° | 109.5° |
| CA | N | H17 | 120.3° | 120.0° |
| O | C | CA | 119.3° | 119.9° |
| O | C | NAQ | 123.8° | 120.1° |
| CB | CA | C | 113.0° | 109.4° |
| CA | CB | CG | 109.4° | 109.5° |
| CB | CA | H9 | 107.6° | 109.4° |
| CA | CB | H10 | 109.5° | 109.5° |
| CA | CB | H11 | 109.5° | 109.5° |
| CA | C | NAQ | 116.8° | 120.0° |
| C | CA | H9 | 107.7° | 109.5° |
| CB | CG | CD1 | 118.6° | 120.0° |
| CB | CG | CD2 | 119.8° | 120.0° |
| CG | CB | H10 | 109.5° | 109.5° |
| CG | CB | H11 | 109.5° | 109.5° |
| C | NAQ | CAX | 119.4° | 120.0° |
| C | NAQ | H8 | 120.3° | 120.0° |
| NAQ | CAX | CAW | 116.7° | 120.1° |
| NAQ | CAX | CAN | 121.9° | 120.1° |
| CAX | NAQ | H8 | 120.3° | 120.0° |
| CD1 | CG | CD2 | 121.6° | 120.0° |
| CG | CD1 | CE1 | 118.9° | 120.0° |
| CG | CD1 | H12 | 120.6° | 120.0° |
| CG | CD2 | CE2 | 120.2° | 119.9° |
| CG | CD2 | H16 | 119.9° | 120.0° |
| CAA | CAW | CAX | 119.9° | 120.0° |
| CAA | CAW | CAM | 120.0° | 120.0° |
| CAW | CAA | H1 | 109.5° | 109.5° |
| CAW | CAA | H2 | 109.5° | 109.4° |
| CAW | CAA | H3 | 109.5° | 109.5° |
| CAW | CAX | CAN | 121.4° | 119.8° |
| CAX | CAW | CAM | 120.2° | 120.0° |
| CAX | CAN | CAH | 117.9° | 119.9° |
| CAX | CAN | H7 | 121.0° | 120.0° |
| CAW | CAM | CAG | 120.4° | 120.0° |
| CAW | CAM | H4 | 119.8° | 120.0° |
| CD1 | CE1 | CZ | 119.2° | 120.0° |
| CE1 | CD1 | H12 | 120.6° | 120.0° |
| CD1 | CE1 | H13 | 120.4° | 120.0° |
| CAN | CAH | CAG | 122.4° | 120.1° |
| CAN | CAH | H6 | 118.8° | 119.9° |
| CAH | CAN | H7 | 121.0° | 120.1° |
| CAM | CAG | CAH | 117.7° | 120.2° |
| CAG | CAM | H4 | 119.8° | 120.0° |
| CAM | CAG | H5 | 121.2° | 119.9° |
| CD2 | CE2 | CZ | 117.8° | 120.1° |
| CD2 | CE2 | H15 | 121.1° | 120.0° |
| CE2 | CD2 | H16 | 119.9° | 120.0° |
| CAH | CAG | H5 | 121.2° | 119.9° |
| CAG | CAH | H6 | 118.8° | 120.0° |
| CE1 | CZ | CE2 | 122.4° | 120.0° |
| CZ | CE1 | H13 | 120.4° | 120.0° |
| CE1 | CZ | H14 | 118.8° | 120.0° |
| CE2 | CZ | H14 | 118.8° | 120.1° |
| CZ | CE2 | H15 | 121.1° | 119.9° |
| H1 | CAA | H2 | 109.4° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H10 | CB | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAJ | SE | H18 | 180.0° | 179.6° |
| CAJ | CAI | CAO | H19 | 180.0° | 179.7° |
| CAI | CAJ | SE | CAY | 0.4° | 0.1° |
| CAJ | CAI | CAO | CAY | 0.5° | 0.6° |
| CAJ | CAI | CAO | H20 | 179.5° | 180.0° |
| SE | CAJ | CAI | CAO | 0.6° | 0.3° |
| CAJ | SE | CAY | CAO | 0.2° | 0.2° |
| CAJ | SE | CAY | CAT | 179.9° | 180.0° |
| SE | CAJ | CAI | H19 | 179.4° | 180.0° |
| CAI | CAO | CAY | SE | 0.1° | 0.4° |
| CAI | CAO | CAY | H20 | 180.0° | 179.4° |
| CAI | CAO | CAY | CAT | 179.9° | 179.7° |
| CAO | CAI | CAJ | H18 | 179.4° | 180.0° |
| SE | CAY | CAO | CAT | 180.0° | 179.8° |
| SE | CAY | CAT | N | 179.4° | 0.0° |
| SE | CAY | CAT | OAB | 1.9° | 179.9° |
| CAY | SE | CAJ | H18 | 179.6° | 179.7° |
| SE | CAY | CAO | H20 | 179.9° | 179.9° |
| CAO | CAY | CAT | N | 0.6° | 179.8° |
| CAO | CAY | CAT | OAB | 178.1° | 0.3° |
| CAY | CAO | CAI | H19 | 179.5° | 179.7° |
| CAY | CAT | N | OAB | 178.7° | 180.0° |
| CAY | CAT | N | CA | 178.5° | 179.9° |
| CAY | CAT | N | H17 | 1.5° | 0.0° |
| CAT | CAY | CAO | H20 | 0.2° | 0.3° |
| CAT | N | CA | H17 | 180.0° | 179.9° |
| CAT | N | CA | CB | 171.4° | 85.1° |
| CAT | N | CA | C | 63.6° | 155.0° |
| CAT | N | CA | H9 | 53.5° | 34.9° |
| OAB | CAT | N | CA | 0.2° | 0.1° |
| OAB | CAT | N | H17 | 179.8° | 180.0° |
| N | CA | C | O | 50.7° | 0.0° |
| N | CA | CB | C | 122.8° | 120.0° |
| N | CA | CB | H9 | 118.4° | 120.0° |
| N | CA | C | H9 | 117.6° | 120.1° |
| N | CA | CB | CG | 175.6° | 65.0° |
| N | CA | C | NAQ | 125.7° | 180.0° |
| N | CA | CB | H10 | 64.5° | 175.0° |
| N | CA | CB | H11 | 55.6° | 55.0° |
| O | C | CA | CB | 72.9° | 120.0° |
| O | C | CA | NAQ | 176.4° | 180.0° |
| O | C | NAQ | CAX | 3.2° | 5.5° |
| O | C | NAQ | H8 | 176.8° | 174.5° |
| O | C | CA | H9 | 168.3° | 120.1° |
| CB | CA | C | H9 | 118.7° | 119.9° |
| CA | CB | CG | H10 | 120.0° | 120.0° |
| CA | CB | CG | H11 | 120.0° | 120.0° |
| CB | CA | C | NAQ | 110.7° | 60.0° |
| CA | CB | CG | CD1 | 122.8° | 90.0° |
| CA | CB | CG | CD2 | 57.6° | 90.3° |
| CA | CB | H10 | H11 | 120.0° | 120.0° |
| CB | CA | N | H17 | 8.6° | 95.1° |
| C | CA | CB | CG | 61.7° | 175.0° |
| CA | C | NAQ | CAX | 179.4° | 174.5° |
| CA | C | NAQ | H8 | 0.6° | 5.5° |
| C | CA | CB | H10 | 58.3° | 55.0° |
| C | CA | CB | H11 | 178.4° | 65.0° |
| C | CA | N | H17 | 116.4° | 24.9° |
| CB | CG | CD1 | CD2 | 179.6° | 179.7° |
| CB | CG | CD1 | CE1 | 179.6° | 180.0° |
| CB | CG | CD2 | CE2 | 179.6° | 179.8° |
| CG | CB | CA | H9 | 57.1° | 55.0° |
| CG | CB | H10 | H11 | 120.1° | 120.0° |
| CB | CG | CD1 | H12 | 0.4° | 0.0° |
| CB | CG | CD2 | H16 | 0.4° | 0.0° |
| C | NAQ | CAX | H8 | 180.0° | 180.0° |
| C | NAQ | CAX | CAW | 127.0° | 155.4° |
| C | NAQ | CAX | CAN | 54.1° | 24.8° |
| NAQ | C | CA | H9 | 8.1° | 59.9° |
| NAQ | CAX | CAW | CAA | 1.0° | 0.0° |
| NAQ | CAX | CAW | CAN | 178.9° | 179.7° |
| NAQ | CAX | CAW | CAM | 179.5° | 179.7° |
| NAQ | CAX | CAN | CAH | 179.5° | 179.7° |
| NAQ | CAX | CAN | H7 | 0.5° | 0.0° |
| CG | CD1 | CE1 | H12 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.8° | 0.5° |
| CG | CD1 | CE1 | CZ | 0.4° | 0.0° |
| CD1 | CG | CB | H10 | 2.9° | 30.0° |
| CD1 | CG | CB | H11 | 117.2° | 150.0° |
| CG | CD1 | CE1 | H13 | 179.6° | 180.0° |
| CD1 | CG | CD2 | H16 | 179.2° | 179.7° |
| CD2 | CG | CD1 | CE1 | 0.8° | 0.3° |
| CG | CD2 | CE2 | H16 | 180.0° | 179.7° |
| CG | CD2 | CE2 | CZ | 0.4° | 0.5° |
| CD2 | CG | CB | H10 | 177.6° | 149.7° |
| CD2 | CG | CB | H11 | 62.4° | 29.7° |
| CD2 | CG | CD1 | H12 | 179.2° | 179.7° |
| CG | CD2 | CE2 | H15 | 179.6° | 179.7° |
| CAA | CAW | CAX | CAM | 179.5° | 179.8° |
| CAA | CAW | CAX | CAN | 179.9° | 179.7° |
| CAA | CAW | CAM | CAG | 179.9° | 180.0° |
| CAW | CAA | H1 | H2 | 120.0° | 120.0° |
| CAW | CAA | H1 | H3 | 120.0° | 120.1° |
| CAW | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAW | CAM | H4 | 0.1° | 0.0° |
| CAW | CAX | CAN | CAH | 0.7° | 0.5° |
| CAX | CAW | CAM | CAG | 0.4° | 0.3° |
| CAX | CAW | CAA | H1 | 89.8° | 90.2° |
| CAX | CAW | CAA | H2 | 150.3° | 29.8° |
| CAX | CAW | CAA | H3 | 30.2° | 149.7° |
| CAX | CAW | CAM | H4 | 179.6° | 179.7° |
| CAW | CAX | CAN | H7 | 179.3° | 179.7° |
| CAW | CAX | NAQ | H8 | 53.0° | 24.5° |
| CAN | CAX | CAW | CAM | 0.6° | 0.5° |
| CAX | CAN | CAH | H7 | 180.0° | 179.8° |
| CAX | CAN | CAH | CAG | 0.5° | 0.3° |
| CAX | CAN | CAH | H6 | 179.5° | 179.8° |
| CAN | CAX | NAQ | H8 | 125.9° | 155.2° |
| CAW | CAM | CAG | H4 | 180.0° | 180.0° |
| CAW | CAM | CAG | CAH | 0.3° | 0.0° |
| CAM | CAW | CAA | H1 | 89.7° | 90.0° |
| CAM | CAW | CAA | H2 | 30.2° | 150.0° |
| CAM | CAW | CAA | H3 | 150.3° | 30.1° |
| CAW | CAM | CAG | H5 | 179.7° | 180.0° |
| CD1 | CE1 | CZ | H13 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.0° |
| CD1 | CE1 | CZ | H14 | 179.9° | 180.0° |
| CAN | CAH | CAG | CAM | 0.3° | 0.0° |
| CAN | CAH | CAG | H6 | 180.0° | 180.0° |
| CAN | CAH | CAG | H5 | 179.6° | 180.0° |
| CAM | CAG | CAH | H5 | 180.0° | 180.0° |
| CAM | CAG | CAH | H6 | 179.7° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.2° |
| CD2 | CE2 | CZ | H15 | 180.0° | 179.7° |
| CD2 | CE2 | CZ | H14 | 179.9° | 179.8° |
| CAH | CAG | CAM | H4 | 179.7° | 180.0° |
| CAG | CAH | CAN | H7 | 179.5° | 179.9° |
| CE1 | CZ | CE2 | H14 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | H12 | 179.6° | 180.0° |
| CE1 | CZ | CE2 | H15 | 179.9° | 180.0° |
| CE2 | CZ | CE1 | H13 | 179.9° | 180.0° |
| CZ | CE2 | CD2 | H16 | 179.6° | 179.8° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAM | CAG | H5 | 0.3° | 0.0° |
| H5 | CAG | CAH | H6 | 0.4° | 0.0° |
| H6 | CAH | CAN | H7 | 0.5° | 0.0° |
| H9 | CA | CB | H10 | 177.1° | 65.0° |
| H9 | CA | CB | H11 | 62.8° | 175.0° |
| H9 | CA | N | H17 | 126.5° | 145.0° |
| H12 | CD1 | CE1 | H13 | 0.4° | 0.0° |
| H13 | CE1 | CZ | H14 | 0.1° | 0.0° |
| H14 | CZ | CE2 | H15 | 0.1° | 0.0° |
| H15 | CE2 | CD2 | H16 | 0.4° | 0.0° |
| H18 | CAJ | CAI | H19 | 0.6° | 0.3° |
| H19 | CAI | CAO | H20 | 0.5° | 0.3° |
