JMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C6 | sing | 1.89Å | 2.04Å | |
| C7 | C6 | doub | 1.38Å | 1.61Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.61Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.61Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.62Å | |
| C2 | NE1 | sing | 1.47Å | 1.55Å | |
| NE1 | CD1 | sing | 1.37Å | 1.40Å | Aromatic |
| NE1 | CE2 | sing | 1.38Å | 1.66Å | Aromatic |
| CD1 | CG | doub | 1.34Å | 1.25Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.65Å | |
| CG | CD2 | sing | 1.46Å | 1.43Å | Aromatic |
| CE2 | CZ2 | sing | 1.39Å | 1.51Å | Aromatic |
| CE2 | CD2 | doub | 1.41Å | 1.66Å | Aromatic |
| CB | CA | sing | 1.53Å | 1.60Å | |
| CA | C | sing | 1.51Å | 1.62Å | |
| CA | N | sing | 1.47Å | 1.54Å | |
| CZ2 | CH2 | doub | 1.38Å | 1.53Å | Aromatic |
| C | O | doub | 1.21Å | 1.25Å | |
| CD2 | CE3 | sing | 1.40Å | 1.40Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.55Å | |
| CH2 | CZ3 | sing | 1.39Å | 1.47Å | Aromatic |
| CE3 | CZ3 | doub | 1.37Å | 1.41Å | Aromatic |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CD1 | H8 | sing | 1.08Å | 1.08Å | |
| CE3 | H9 | sing | 1.08Å | 1.08Å | |
| CZ3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| CZ2 | H13 | sing | 1.08Å | 1.08Å | |
| CH2 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 650.47Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C6 | C7 | 119.9° | 120.0° |
| BR1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | C5 | 120.1° | 119.9° |
| C6 | C7 | H17 | 119.9° | 120.0° |
| C7 | C8 | C3 | 119.5° | 120.0° |
| C8 | C7 | H17 | 119.9° | 120.0° |
| C7 | C8 | H18 | 120.2° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H16 | 120.0° | 120.0° |
| C8 | C3 | C4 | 120.5° | 120.0° |
| C8 | C3 | C2 | 119.9° | 120.0° |
| C3 | C8 | H18 | 120.3° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H15 | 120.1° | 120.0° |
| C4 | C5 | H16 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.6° | 119.9° |
| C3 | C4 | H15 | 120.2° | 120.0° |
| C3 | C2 | NE1 | 108.1° | 109.4° |
| C3 | C2 | H11 | 109.8° | 109.5° |
| C3 | C2 | H12 | 109.8° | 109.6° |
| C2 | NE1 | CD1 | 126.4° | 125.1° |
| C2 | NE1 | CE2 | 125.8° | 125.1° |
| NE1 | C2 | H11 | 109.8° | 109.4° |
| NE1 | C2 | H12 | 109.8° | 109.4° |
| CD1 | NE1 | CE2 | 107.8° | 109.8° |
| NE1 | CD1 | CG | 112.6° | 109.9° |
| NE1 | CD1 | H8 | 123.7° | 125.0° |
| NE1 | CE2 | CZ2 | 140.7° | 133.5° |
| NE1 | CE2 | CD2 | 97.2° | 107.2° |
| CD1 | CG | CB | 120.7° | 126.5° |
| CD1 | CG | CD2 | 119.1° | 107.0° |
| CG | CD1 | H8 | 123.7° | 125.1° |
| CB | CG | CD2 | 120.2° | 126.5° |
| CG | CB | CA | 108.1° | 109.4° |
| CG | CB | HB1 | 109.8° | 109.5° |
| CG | CB | HB2 | 109.8° | 109.5° |
| CG | CD2 | CE2 | 103.2° | 106.1° |
| CG | CD2 | CE3 | 143.3° | 134.1° |
| CZ2 | CE2 | CD2 | 122.1° | 119.3° |
| CE2 | CZ2 | CH2 | 116.1° | 119.8° |
| CE2 | CZ2 | H13 | 121.9° | 120.1° |
| CE2 | CD2 | CE3 | 113.5° | 119.9° |
| CB | CA | C | 106.7° | 109.4° |
| CB | CA | N | 109.8° | 109.5° |
| CB | CA | HA | 109.5° | 109.4° |
| CA | CB | HB1 | 109.8° | 109.5° |
| CA | CB | HB2 | 109.8° | 109.5° |
| C | CA | N | 111.2° | 109.5° |
| CA | C | O | 119.8° | 120.0° |
| C | CA | HA | 109.2° | 109.5° |
| CA | C | OXT | 56.5° | 120.0° |
| CA | N | C1 | 120.0° | 111.0° |
| N | CA | HA | 110.3° | 109.5° |
| CA | N | H | 106.8° | 111.0° |
| CZ2 | CH2 | CZ3 | 118.1° | 120.7° |
| CH2 | CZ2 | H13 | 122.0° | 120.1° |
| CZ2 | CH2 | H14 | 121.0° | 119.7° |
| O | C | OXT | 78.5° | 119.9° |
| CD2 | CE3 | CZ3 | 124.4° | 119.8° |
| CD2 | CE3 | H9 | 117.8° | 120.1° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.4° |
| N | C1 | H4 | 109.5° | 109.4° |
| C1 | N | H | 106.8° | 111.0° |
| CH2 | CZ3 | CE3 | 125.7° | 120.5° |
| CH2 | CZ3 | H10 | 117.1° | 119.8° |
| CZ3 | CH2 | H14 | 121.0° | 119.6° |
| CZ3 | CE3 | H9 | 117.8° | 120.1° |
| CE3 | CZ3 | H10 | 117.1° | 119.7° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| HB1 | CB | HB2 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C6 | C7 | C5 | 180.0° | 180.0° |
| BR1 | C6 | C7 | C8 | 179.8° | 179.8° |
| BR1 | C6 | C5 | C4 | 179.9° | 180.0° |
| BR1 | C6 | C5 | H16 | 0.1° | 0.0° |
| BR1 | C6 | C7 | H17 | 0.2° | 0.0° |
| C6 | C7 | C8 | H17 | 180.0° | 179.7° |
| C6 | C7 | C8 | C3 | 0.1° | 0.6° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H16 | 179.9° | 179.9° |
| C6 | C7 | C8 | H18 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.3° |
| C7 | C8 | C3 | H18 | 180.0° | 179.4° |
| C7 | C8 | C3 | C4 | 0.0° | 0.6° |
| C7 | C8 | C3 | C2 | 179.9° | 179.8° |
| C6 | C5 | C4 | H16 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H15 | 180.0° | 180.0° |
| C5 | C6 | C7 | H17 | 179.8° | 180.0° |
| C8 | C3 | C4 | C5 | 0.1° | 0.3° |
| C8 | C3 | C4 | C2 | 179.9° | 179.6° |
| C8 | C3 | C2 | NE1 | 133.5° | 90.3° |
| C8 | C3 | C2 | H11 | 13.7° | 29.6° |
| C8 | C3 | C2 | H12 | 106.8° | 149.7° |
| C8 | C3 | C4 | H15 | 179.9° | 179.7° |
| C3 | C8 | C7 | H17 | 179.9° | 179.7° |
| C5 | C4 | C3 | H15 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 180.0° | 179.9° |
| C4 | C3 | C2 | NE1 | 46.4° | 90.1° |
| C4 | C3 | C2 | H11 | 166.2° | 150.0° |
| C4 | C3 | C2 | H12 | 73.3° | 29.9° |
| C3 | C4 | C5 | H16 | 179.9° | 179.9° |
| C4 | C3 | C8 | H18 | 180.0° | 180.0° |
| C3 | C2 | NE1 | H11 | 119.8° | 120.0° |
| C3 | C2 | NE1 | H12 | 119.8° | 120.1° |
| C3 | C2 | NE1 | CD1 | 115.5° | 95.0° |
| C3 | C2 | NE1 | CE2 | 64.2° | 85.1° |
| C3 | C2 | H11 | H12 | 120.6° | 120.1° |
| C2 | C3 | C4 | H15 | 0.0° | 0.1° |
| C2 | C3 | C8 | H18 | 0.1° | 0.4° |
| C2 | NE1 | CD1 | CE2 | 179.8° | 179.9° |
| C2 | NE1 | CD1 | CG | 179.8° | 180.0° |
| C2 | NE1 | CE2 | CZ2 | 0.0° | 0.1° |
| C2 | NE1 | CE2 | CD2 | 179.9° | 179.8° |
| C2 | NE1 | CD1 | H8 | 0.2° | 0.0° |
| NE1 | C2 | H11 | H12 | 120.6° | 119.9° |
| NE1 | CD1 | CG | H8 | 180.0° | 180.0° |
| NE1 | CD1 | CG | CB | 179.9° | 179.9° |
| NE1 | CD1 | CG | CD2 | 0.1° | 0.2° |
| CD1 | NE1 | CE2 | CZ2 | 179.8° | 179.8° |
| CD1 | NE1 | CE2 | CD2 | 0.1° | 0.0° |
| CD1 | NE1 | C2 | H11 | 124.7° | 145.0° |
| CD1 | NE1 | C2 | H12 | 4.2° | 25.1° |
| CE2 | NE1 | CD1 | CG | 0.0° | 0.1° |
| NE1 | CE2 | CD2 | CG | 0.1° | 0.2° |
| NE1 | CE2 | CZ2 | CD2 | 179.9° | 179.8° |
| NE1 | CE2 | CZ2 | CH2 | 179.9° | 179.7° |
| NE1 | CE2 | CD2 | CE3 | 180.0° | 179.8° |
| CE2 | NE1 | CD1 | H8 | 180.0° | 179.9° |
| CE2 | NE1 | C2 | H11 | 55.6° | 34.8° |
| CE2 | NE1 | C2 | H12 | 176.0° | 154.8° |
| NE1 | CE2 | CZ2 | H13 | 0.0° | 0.2° |
| CD1 | CG | CB | CD2 | 179.8° | 179.8° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.2° |
| CD1 | CG | CB | CA | 87.5° | 94.8° |
| CD1 | CG | CD2 | CE3 | 180.0° | 179.7° |
| CD1 | CG | CB | HB1 | 32.2° | 145.3° |
| CD1 | CG | CB | HB2 | 152.7° | 25.2° |
| CB | CG | CD2 | CE2 | 179.9° | 179.9° |
| CG | CB | CA | HB1 | 119.8° | 120.0° |
| CG | CB | CA | HB2 | 119.8° | 120.0° |
| CG | CB | CA | C | 170.7° | 175.0° |
| CG | CB | CA | N | 68.7° | 65.0° |
| CB | CG | CD2 | CE3 | 0.3° | 0.1° |
| CG | CB | CA | HA | 52.6° | 55.0° |
| CG | CB | HB1 | HB2 | 120.6° | 120.0° |
| CB | CG | CD1 | H8 | 0.1° | 0.1° |
| CG | CD2 | CE2 | CZ2 | 179.8° | 180.0° |
| CG | CD2 | CE2 | CE3 | 179.9° | 180.0° |
| CD2 | CG | CB | CA | 92.2° | 85.0° |
| CG | CD2 | CE3 | CZ3 | 179.9° | 179.9° |
| CD2 | CG | CB | HB1 | 148.0° | 34.9° |
| CD2 | CG | CB | HB2 | 27.5° | 155.0° |
| CD2 | CG | CD1 | H8 | 179.9° | 179.8° |
| CG | CD2 | CE3 | H9 | 0.1° | 0.0° |
| CE2 | CZ2 | CH2 | H13 | 180.0° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 0.1° | 0.0° |
| CE2 | CZ2 | CH2 | CZ3 | 0.1° | 0.0° |
| CE2 | CZ2 | CH2 | H14 | 179.9° | 180.0° |
| CD2 | CE2 | CZ2 | CH2 | 0.2° | 0.0° |
| CE2 | CD2 | CE3 | CZ3 | 0.1° | 0.0° |
| CE2 | CD2 | CE3 | H9 | 179.9° | 180.0° |
| CD2 | CE2 | CZ2 | H13 | 179.8° | 180.0° |
| CB | CA | C | N | 119.7° | 120.0° |
| CB | CA | C | HA | 118.3° | 119.9° |
| CB | CA | N | HA | 120.8° | 120.0° |
| CB | CA | C | O | 27.9° | 120.1° |
| CB | CA | N | C1 | 63.3° | 155.0° |
| CA | CB | HB1 | HB2 | 120.6° | 120.1° |
| CB | CA | N | H | 58.1° | 81.0° |
| CB | CA | C | OXT | 21.2° | 60.0° |
| C | CA | N | HA | 121.4° | 120.0° |
| CA | C | O | OXT | 40.0° | 180.0° |
| C | CA | N | C1 | 54.5° | 85.0° |
| C | CA | CB | HB1 | 50.9° | 65.1° |
| C | CA | CB | HB2 | 69.6° | 55.0° |
| C | CA | N | H | 176.0° | 39.0° |
| CA | C | OXT | HXT | 90.0° | 179.9° |
| N | CA | C | O | 91.8° | 0.0° |
| CA | N | C1 | H | 121.5° | 124.0° |
| CA | N | C1 | H5 | 180.0° | 60.0° |
| CA | N | C1 | H3 | 60.0° | 60.0° |
| CA | N | C1 | H4 | 60.0° | 180.0° |
| N | CA | CB | HB1 | 171.5° | 55.0° |
| N | CA | CB | HB2 | 51.0° | 175.0° |
| N | CA | C | OXT | 140.9° | 180.0° |
| CZ2 | CH2 | CZ3 | H14 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | CE3 | 0.0° | 0.0° |
| CZ2 | CH2 | CZ3 | H10 | 180.0° | 180.0° |
| O | C | CA | HA | 146.2° | 120.0° |
| O | C | OXT | HXT | 90.0° | 0.1° |
| CD2 | CE3 | CZ3 | CH2 | 0.2° | 0.0° |
| CD2 | CE3 | CZ3 | H9 | 180.0° | 180.0° |
| CD2 | CE3 | CZ3 | H10 | 179.9° | 180.0° |
| C1 | N | CA | HA | 175.9° | 35.0° |
| N | C1 | H5 | H3 | 120.0° | 120.0° |
| N | C1 | H5 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H4 | 120.0° | 120.0° |
| CH2 | CZ3 | CE3 | H10 | 180.0° | 180.0° |
| CH2 | CZ3 | CE3 | H9 | 179.9° | 180.0° |
| CZ3 | CH2 | CZ2 | H13 | 179.9° | 180.0° |
| CE3 | CZ3 | CH2 | H14 | 180.0° | 180.0° |
| HA | CA | CB | HB1 | 67.2° | 175.0° |
| HA | CA | CB | HB2 | 172.3° | 64.9° |
| HA | CA | N | H | 62.7° | 159.0° |
| HA | CA | C | OXT | 97.1° | 60.0° |
| H5 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | C1 | N | H | 58.5° | 176.0° |
| H3 | C1 | N | H | 178.6° | 63.9° |
| H4 | C1 | N | H | 61.5° | 56.0° |
| H9 | CE3 | CZ3 | H10 | 0.1° | 0.0° |
| H10 | CZ3 | CH2 | H14 | 0.0° | 0.0° |
| H13 | CZ2 | CH2 | H14 | 0.1° | 0.0° |
| H15 | C4 | C5 | H16 | 0.0° | 0.0° |
| H17 | C7 | C8 | H18 | 0.1° | 0.3° |
