JUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | CE1 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.33Å | Aromatic |
| C4 | CA | sing | 1.53Å | 1.53Å | |
| C4 | C | sing | 1.53Å | 1.51Å | |
| C5 | N | sing | 1.39Å | 1.45Å | |
| C5 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C5 | S1 | sing | 1.71Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C8 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.39Å | Aromatic |
| C15 | CE2 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.44Å | |
| CA | C | sing | 1.53Å | 1.53Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.40Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.40Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.48Å | 1.49Å | |
| CD2 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| CE1 | S2 | sing | 1.76Å | 1.73Å | |
| CE2 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| OH | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | S2 | sing | 1.81Å | 1.75Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| CA | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| CG | H13 | sing | 1.08Å | 1.08Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | N3 | N4 | 121.3° | 122.2° |
| N3 | CE1 | CD1 | 119.6° | 119.9° |
| N3 | CE1 | S2 | 120.1° | 120.0° |
| N3 | N4 | CD2 | 121.3° | 122.2° |
| CA | C4 | C | 60.5° | 60.0° |
| C4 | CA | N | 123.7° | 117.5° |
| C4 | CA | C | 58.9° | 60.0° |
| CA | C4 | H4 | 119.9° | 117.5° |
| CA | C4 | H5 | 119.9° | 117.5° |
| C4 | CA | H1 | 116.1° | 117.5° |
| C4 | C | CA | 60.6° | 60.0° |
| C | C4 | H4 | 119.9° | 117.5° |
| C | C4 | H5 | 119.9° | 117.5° |
| C4 | C | H3 | 119.9° | 117.5° |
| C4 | C | H2 | 119.9° | 117.5° |
| N | C5 | N2 | 120.2° | 124.9° |
| N | C5 | S1 | 120.5° | 125.0° |
| C5 | N | CA | 119.8° | 120.0° |
| C5 | N | C1 | 117.0° | 120.0° |
| N2 | C5 | S1 | 119.3° | 110.1° |
| C5 | N2 | C6 | 102.3° | 116.9° |
| C5 | S1 | C8 | 95.7° | 90.3° |
| C7 | C6 | C8 | 116.2° | 122.7° |
| C7 | C6 | N2 | 134.9° | 122.7° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.4° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C8 | C6 | N2 | 108.9° | 114.6° |
| C6 | C8 | S1 | 113.8° | 108.0° |
| C6 | C8 | H9 | 123.1° | 126.0° |
| S1 | C8 | H9 | 123.1° | 126.0° |
| CE2 | C15 | C16 | 120.0° | 119.9° |
| C15 | CE2 | CD2 | 120.1° | 120.1° |
| C15 | CE2 | C19 | 120.0° | 119.8° |
| CE2 | C15 | H14 | 120.0° | 120.1° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H14 | 120.0° | 120.0° |
| C15 | C16 | H15 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.2° |
| C16 | C17 | H16 | 120.0° | 119.9° |
| C17 | C16 | H15 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C18 | C17 | H16 | 120.0° | 119.9° |
| C17 | C18 | H17 | 120.0° | 119.9° |
| CA | N | C1 | 121.0° | 120.0° |
| N | CA | C | 108.5° | 117.5° |
| N | CA | H1 | 117.6° | 115.5° |
| N | C1 | OH | 122.6° | 120.0° |
| N | C1 | C9 | 116.8° | 120.0° |
| C | CA | H1 | 116.2° | 117.5° |
| CA | C | H3 | 119.9° | 117.5° |
| CA | C | H2 | 119.9° | 117.5° |
| CD1 | CG | CD2 | 119.1° | 117.9° |
| CG | CD1 | CE1 | 119.1° | 118.0° |
| CD1 | CG | H13 | 120.5° | 121.0° |
| CG | CD1 | H12 | 120.4° | 121.0° |
| CG | CD2 | CE2 | 120.6° | 120.1° |
| CG | CD2 | N4 | 119.7° | 119.8° |
| CD2 | CG | H13 | 120.5° | 121.0° |
| CD1 | CE1 | S2 | 120.3° | 120.1° |
| CE1 | CD1 | H12 | 120.5° | 121.0° |
| CE2 | CD2 | N4 | 119.7° | 120.1° |
| CD2 | CE2 | C19 | 119.9° | 120.1° |
| CE1 | S2 | C9 | 95.8° | 103.0° |
| CE2 | C19 | C18 | 120.0° | 119.9° |
| CE2 | C19 | H18 | 120.0° | 120.1° |
| OH | C1 | C9 | 120.5° | 120.0° |
| C1 | C9 | S2 | 109.3° | 109.5° |
| C1 | C9 | H11 | 109.5° | 109.4° |
| C1 | C9 | H10 | 109.5° | 109.4° |
| C19 | C18 | H17 | 120.0° | 120.0° |
| C18 | C19 | H18 | 120.0° | 120.0° |
| S2 | C9 | H11 | 109.5° | 109.5° |
| S2 | C9 | H10 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 115.6° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H6 | 109.5° | 109.5° |
| H8 | C7 | H6 | 109.4° | 109.4° |
| H3 | C | H2 | 109.4° | 115.6° |
| H11 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | CE1 | CD1 | CG | 0.3° | 0.0° |
| N3 | CE1 | CD1 | S2 | 179.3° | 180.0° |
| CE1 | N3 | N4 | CD2 | 0.1° | 0.0° |
| N3 | CE1 | S2 | C9 | 96.6° | 0.0° |
| N3 | CE1 | CD1 | H12 | 179.6° | 180.0° |
| N3 | N4 | CD2 | CG | 0.5° | 0.0° |
| N4 | N3 | CE1 | CD1 | 0.5° | 0.0° |
| N3 | N4 | CD2 | CE2 | 179.4° | 179.9° |
| N4 | N3 | CE1 | S2 | 179.8° | 180.0° |
| CA | C4 | C | H4 | 109.6° | 107.5° |
| CA | C4 | C | H5 | 109.6° | 107.5° |
| C4 | CA | N | C5 | 22.5° | 116.0° |
| C4 | CA | N | C | 64.4° | 68.7° |
| C4 | CA | N | H1 | 161.1° | 145.6° |
| C4 | CA | N | C1 | 175.2° | 64.0° |
| C4 | CA | C | H1 | 106.1° | 107.5° |
| CA | C4 | H4 | H5 | 144.5° | 145.8° |
| CA | C4 | C | H3 | 109.7° | 107.5° |
| CA | C4 | C | H2 | 109.7° | 107.5° |
| C | C4 | H4 | H5 | 144.5° | 145.6° |
| C4 | C | H3 | H2 | 144.4° | 145.7° |
| N | C5 | N2 | S1 | 179.2° | 179.8° |
| N | C5 | N2 | C6 | 179.8° | 179.9° |
| N | C5 | S1 | C8 | 179.8° | 180.0° |
| C5 | N | CA | C1 | 162.3° | 179.9° |
| C5 | N | CA | C | 86.9° | 47.3° |
| C5 | N | C1 | OH | 3.1° | 4.9° |
| C5 | N | C1 | C9 | 179.1° | 175.1° |
| C5 | N | CA | H1 | 138.7° | 98.4° |
| C5 | N2 | C6 | C7 | 179.8° | 179.8° |
| C5 | N2 | C6 | C8 | 0.4° | 0.2° |
| N2 | C5 | S1 | C8 | 0.6° | 0.2° |
| N2 | C5 | N | CA | 105.2° | 179.9° |
| N2 | C5 | N | C1 | 57.8° | 0.0° |
| C5 | S1 | C8 | C6 | 0.3° | 0.2° |
| S1 | C5 | N2 | C6 | 0.7° | 0.3° |
| S1 | C5 | N | CA | 75.7° | 0.2° |
| S1 | C5 | N | C1 | 121.3° | 179.7° |
| C5 | S1 | C8 | H9 | 179.7° | 179.7° |
| C7 | C6 | C8 | N2 | 179.8° | 180.0° |
| C7 | C6 | C8 | S1 | 179.9° | 180.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H6 | 120.1° | 120.0° |
| C6 | C7 | H8 | H6 | 120.0° | 120.0° |
| C7 | C6 | C8 | H9 | 0.2° | 0.1° |
| C6 | C8 | S1 | H9 | 180.0° | 179.9° |
| C8 | C6 | C7 | H7 | 179.8° | 90.0° |
| C8 | C6 | C7 | H8 | 60.2° | 149.9° |
| C8 | C6 | C7 | H6 | 59.7° | 30.0° |
| N2 | C6 | C8 | S1 | 0.0° | 0.0° |
| N2 | C6 | C7 | H7 | 0.0° | 89.9° |
| N2 | C6 | C7 | H8 | 120.0° | 30.1° |
| N2 | C6 | C7 | H6 | 120.0° | 150.0° |
| N2 | C6 | C8 | H9 | 180.0° | 179.9° |
| CE2 | C15 | C16 | H14 | 180.0° | 179.7° |
| CE2 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | CE2 | CD2 | CG | 157.6° | 180.0° |
| C15 | CE2 | CD2 | C19 | 178.8° | 179.9° |
| C15 | CE2 | CD2 | N4 | 23.5° | 0.1° |
| C15 | CE2 | C19 | C18 | 0.8° | 0.0° |
| CE2 | C15 | C16 | H15 | 179.5° | 180.0° |
| C15 | CE2 | C19 | H18 | 179.2° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | CE2 | CD2 | 179.6° | 179.9° |
| C16 | C15 | CE2 | C19 | 0.9° | 0.0° |
| C15 | C16 | C17 | H16 | 179.9° | 179.9° |
| C16 | C17 | C18 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C15 | H14 | 179.5° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | CE2 | 0.4° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 179.6° | 180.0° |
| N | CA | C | H1 | 135.1° | 145.0° |
| CA | N | C1 | OH | 159.7° | 175.2° |
| CA | N | C1 | C9 | 16.3° | 4.8° |
| N | CA | C4 | H4 | 17.1° | 0.1° |
| N | CA | C4 | H5 | 158.0° | 145.0° |
| N | CA | C | H3 | 9.2° | 0.1° |
| N | CA | C | H2 | 131.5° | 145.0° |
| C1 | N | CA | C | 110.8° | 132.7° |
| N | C1 | OH | C9 | 175.9° | 180.0° |
| N | C1 | C9 | S2 | 89.6° | 174.7° |
| C1 | N | CA | H1 | 23.6° | 81.7° |
| N | C1 | C9 | H11 | 150.4° | 54.7° |
| N | C1 | C9 | H10 | 30.4° | 65.3° |
| CA | C | H3 | H2 | 144.4° | 145.7° |
| CD1 | CG | CD2 | H13 | 180.0° | 179.9° |
| CG | CD1 | CE1 | H12 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 179.5° | 179.9° |
| CD1 | CG | CD2 | N4 | 0.6° | 0.0° |
| CG | CD1 | CE1 | S2 | 179.7° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.2° | 0.0° |
| CG | CD2 | CE2 | N4 | 178.9° | 179.9° |
| CG | CD2 | CE2 | C19 | 23.7° | 0.1° |
| CD2 | CG | CD1 | H12 | 179.8° | 180.0° |
| CD1 | CE1 | S2 | C9 | 84.0° | 180.0° |
| CE1 | CD1 | CG | H13 | 179.8° | 179.9° |
| CD2 | CE2 | C19 | C18 | 179.6° | 179.9° |
| CD2 | CE2 | C15 | H14 | 0.4° | 0.3° |
| CE2 | CD2 | CG | H13 | 0.5° | 0.0° |
| CD2 | CE2 | C19 | H18 | 0.5° | 0.1° |
| N4 | CD2 | CE2 | C19 | 155.2° | 180.0° |
| N4 | CD2 | CG | H13 | 179.4° | 179.9° |
| CE1 | S2 | C9 | C1 | 172.8° | 180.0° |
| S2 | CE1 | CD1 | H12 | 0.3° | 0.0° |
| CE1 | S2 | C9 | H11 | 67.3° | 60.1° |
| CE1 | S2 | C9 | H10 | 52.8° | 60.0° |
| CE2 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | CE2 | C15 | H14 | 179.1° | 179.7° |
| CE2 | C19 | C18 | H17 | 179.6° | 180.0° |
| OH | C1 | C9 | S2 | 86.5° | 5.3° |
| OH | C1 | C9 | H11 | 33.4° | 125.3° |
| OH | C1 | C9 | H10 | 153.5° | 114.7° |
| C1 | C9 | S2 | H11 | 120.0° | 120.0° |
| C1 | C9 | S2 | H10 | 120.0° | 120.0° |
| C1 | C9 | H11 | H10 | 120.1° | 120.0° |
| C19 | C18 | C17 | H16 | 179.9° | 179.9° |
| S2 | C9 | H11 | H10 | 120.1° | 120.1° |
| H4 | C4 | CA | H1 | 144.2° | 145.0° |
| H4 | C4 | C | H3 | 0.0° | 0.0° |
| H4 | C4 | C | H2 | 140.7° | 145.0° |
| H5 | C4 | CA | H1 | 3.4° | 0.1° |
| H5 | C4 | C | H3 | 140.8° | 145.0° |
| H5 | C4 | C | H2 | 0.1° | 0.0° |
| H7 | C7 | H8 | H6 | 120.0° | 120.0° |
| H14 | C15 | C16 | H15 | 0.5° | 0.3° |
| H16 | C17 | C16 | H15 | 0.1° | 0.0° |
| H16 | C17 | C18 | H17 | 0.0° | 0.0° |
| H1 | CA | C | H3 | 144.3° | 145.1° |
| H1 | CA | C | H2 | 3.6° | 0.0° |
| H13 | CG | CD1 | H12 | 0.2° | 0.1° |
| H17 | C18 | C19 | H18 | 0.3° | 0.1° |
