JOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| N1 | C4 | sing | 1.34Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O2 | C4 | doub | 1.21Å | 1.21Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | N2 | sing | 1.46Å | 1.44Å | |
| O3 | C5 | doub | 1.22Å | 1.23Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| O4 | C12 | doub | 1.21Å | 1.27Å | |
| O5 | C12 | sing | 1.35Å | 1.25Å | |
| C12 | C7 | sing | 1.48Å | 1.52Å | |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| O6 | N3 | sing | 1.22Å | 1.22Å | |
| N3 | O7 | doub | 1.22Å | 1.23Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.5° | 125.4° |
| O1 | C1 | C2 | 129.2° | 125.4° |
| C1 | N1 | C4 | 114.1° | 114.5° |
| N1 | C1 | C2 | 108.2° | 109.2° |
| C1 | N1 | H4 | 122.9° | 122.8° |
| N1 | C4 | O2 | 124.0° | 125.4° |
| N1 | C4 | C3 | 108.3° | 109.2° |
| C4 | N1 | H4 | 123.0° | 122.7° |
| C1 | C2 | C3 | 103.5° | 103.5° |
| C1 | C2 | H7 | 110.9° | 110.6° |
| C1 | C2 | H8 | 110.9° | 110.6° |
| O2 | C4 | C3 | 127.4° | 125.4° |
| C4 | C3 | C2 | 103.2° | 103.6° |
| C4 | C3 | N2 | 110.3° | 110.7° |
| C4 | C3 | H6 | 108.4° | 110.6° |
| C2 | C3 | N2 | 117.2° | 110.6° |
| C2 | C3 | H6 | 108.0° | 110.7° |
| C3 | C2 | H7 | 110.9° | 110.6° |
| C3 | C2 | H8 | 110.9° | 110.6° |
| C3 | N2 | C5 | 123.3° | 120.0° |
| C3 | N2 | H5 | 118.3° | 120.0° |
| N2 | C3 | H6 | 109.3° | 110.5° |
| O3 | C5 | N2 | 122.9° | 120.0° |
| O3 | C5 | C6 | 119.3° | 120.0° |
| N2 | C5 | C6 | 117.3° | 120.0° |
| C5 | N2 | H5 | 118.4° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.2° |
| C5 | C6 | C11 | 118.5° | 120.2° |
| O4 | C12 | O5 | 124.3° | 120.0° |
| O4 | C12 | C7 | 117.6° | 120.0° |
| O5 | C12 | C7 | 117.9° | 120.0° |
| C12 | O5 | H9 | 109.5° | 117.0° |
| C12 | C7 | C6 | 120.7° | 120.2° |
| C12 | C7 | C8 | 122.4° | 120.2° |
| C7 | C6 | C11 | 120.8° | 119.6° |
| C6 | C7 | C8 | 116.9° | 119.6° |
| C6 | C11 | C10 | 120.6° | 119.9° |
| C6 | C11 | H1 | 119.7° | 120.0° |
| C7 | C8 | C9 | 121.9° | 120.0° |
| C7 | C8 | N3 | 121.5° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.4° |
| C10 | C11 | H1 | 119.7° | 120.0° |
| C11 | C10 | H3 | 119.7° | 119.8° |
| C9 | C8 | N3 | 116.5° | 119.9° |
| C8 | C9 | C10 | 119.3° | 120.4° |
| C8 | C9 | H2 | 120.3° | 119.9° |
| C8 | N3 | O6 | 119.4° | 120.0° |
| C8 | N3 | O7 | 118.1° | 120.0° |
| C10 | C9 | H2 | 120.4° | 119.8° |
| C9 | C10 | H3 | 119.7° | 119.8° |
| O6 | N3 | O7 | 122.4° | 120.0° |
| H7 | C2 | H8 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 177.1° | 180.0° |
| O1 | C1 | N1 | C4 | 170.9° | 180.0° |
| O1 | C1 | C2 | C3 | 162.8° | 180.0° |
| O1 | C1 | N1 | H4 | 9.1° | 0.0° |
| O1 | C1 | C2 | H7 | 78.2° | 61.5° |
| O1 | C1 | C2 | H8 | 43.7° | 61.4° |
| C1 | N1 | C4 | H4 | 180.0° | 180.0° |
| C1 | N1 | C4 | O2 | 179.8° | 179.8° |
| C1 | N1 | C4 | C3 | 4.8° | 0.0° |
| N1 | C1 | C2 | C3 | 14.1° | 0.0° |
| N1 | C1 | C2 | H7 | 105.0° | 118.5° |
| N1 | C1 | C2 | H8 | 133.1° | 118.5° |
| C4 | N1 | C1 | C2 | 6.2° | 0.0° |
| N1 | C4 | O2 | C3 | 174.0° | 179.7° |
| N1 | C4 | C3 | C2 | 13.3° | 0.0° |
| N1 | C4 | C3 | N2 | 139.2° | 118.5° |
| N1 | C4 | C3 | H6 | 101.2° | 118.7° |
| C1 | C2 | C3 | C4 | 16.0° | 0.0° |
| C1 | C2 | C3 | H7 | 119.0° | 118.5° |
| C1 | C2 | C3 | H8 | 119.0° | 118.5° |
| C1 | C2 | C3 | N2 | 137.3° | 118.6° |
| C2 | C1 | N1 | H4 | 173.8° | 180.0° |
| C1 | C2 | C3 | H6 | 98.7° | 118.6° |
| C1 | C2 | H7 | H8 | 122.8° | 122.9° |
| O2 | C4 | C3 | C2 | 172.0° | 179.7° |
| O2 | C4 | C3 | N2 | 46.1° | 61.7° |
| O2 | C4 | N1 | H4 | 0.1° | 0.2° |
| O2 | C4 | C3 | H6 | 73.6° | 61.1° |
| C4 | C3 | C2 | N2 | 121.3° | 118.6° |
| C4 | C3 | C2 | H6 | 114.7° | 118.6° |
| C4 | C3 | N2 | H6 | 119.1° | 122.9° |
| C4 | C3 | N2 | C5 | 96.9° | 86.4° |
| C3 | C4 | N1 | H4 | 175.1° | 180.0° |
| C4 | C3 | N2 | H5 | 83.1° | 93.6° |
| C4 | C3 | C2 | H7 | 103.1° | 118.5° |
| C4 | C3 | C2 | H8 | 135.0° | 118.5° |
| C2 | C3 | N2 | H6 | 123.3° | 123.0° |
| C2 | C3 | N2 | C5 | 145.6° | 159.4° |
| C2 | C3 | N2 | H5 | 34.4° | 20.6° |
| C3 | C2 | H7 | H8 | 122.8° | 122.9° |
| C3 | N2 | C5 | O3 | 13.7° | 0.1° |
| C3 | N2 | C5 | H5 | 180.0° | 179.9° |
| C3 | N2 | C5 | C6 | 174.2° | 180.0° |
| N2 | C3 | C2 | H7 | 18.3° | 122.9° |
| N2 | C3 | C2 | H8 | 103.7° | 0.0° |
| O3 | C5 | N2 | C6 | 172.1° | 179.9° |
| O3 | C5 | C6 | C7 | 47.6° | 0.0° |
| O3 | C5 | C6 | C11 | 131.9° | 179.6° |
| O3 | C5 | N2 | H5 | 166.3° | 179.9° |
| N2 | C5 | C6 | C7 | 124.8° | 179.9° |
| N2 | C5 | C6 | C11 | 55.7° | 0.3° |
| C5 | N2 | C3 | H6 | 22.3° | 36.5° |
| C5 | C6 | C7 | C12 | 1.1° | 0.0° |
| C5 | C6 | C7 | C11 | 179.5° | 179.7° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C11 | C10 | 178.9° | 180.0° |
| C5 | C6 | C11 | H1 | 1.1° | 0.1° |
| C6 | C5 | N2 | H5 | 5.8° | 0.0° |
| O4 | C12 | O5 | C7 | 174.6° | 180.0° |
| O4 | C12 | C7 | C6 | 109.7° | 90.0° |
| O4 | C12 | C7 | C8 | 69.4° | 90.0° |
| O4 | C12 | O5 | H9 | 0.0° | 0.0° |
| O5 | C12 | C7 | C6 | 65.2° | 90.0° |
| O5 | C12 | C7 | C8 | 115.6° | 90.0° |
| C12 | C7 | C6 | C8 | 179.2° | 180.0° |
| C12 | C7 | C6 | C11 | 178.4° | 179.7° |
| C12 | C7 | C8 | C9 | 180.0° | 180.0° |
| C12 | C7 | C8 | N3 | 2.2° | 0.0° |
| C7 | C12 | O5 | H9 | 174.5° | 180.0° |
| C7 | C6 | C11 | C10 | 1.5° | 0.3° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C6 | C7 | C8 | N3 | 178.6° | 180.0° |
| C7 | C6 | C11 | H1 | 178.5° | 179.7° |
| C11 | C6 | C7 | C8 | 0.7° | 0.3° |
| C6 | C11 | C10 | H1 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 0.6° | 0.0° |
| C6 | C11 | C10 | H3 | 179.4° | 179.9° |
| C7 | C8 | C9 | N3 | 177.9° | 180.0° |
| C7 | C8 | C9 | C10 | 1.7° | 0.3° |
| C7 | C8 | N3 | O6 | 16.3° | 0.0° |
| C7 | C8 | N3 | O7 | 161.1° | 180.0° |
| C7 | C8 | C9 | H2 | 178.3° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.3° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | H2 | 179.1° | 180.0° |
| C8 | C9 | C10 | H2 | 180.0° | 179.7° |
| C9 | C8 | N3 | O6 | 165.8° | 180.0° |
| C9 | C8 | N3 | O7 | 16.8° | 0.0° |
| C8 | C9 | C10 | H3 | 179.0° | 179.8° |
| N3 | C8 | C9 | C10 | 179.6° | 179.7° |
| C8 | N3 | O6 | O7 | 177.3° | 180.0° |
| N3 | C8 | C9 | H2 | 0.4° | 0.0° |
| C9 | C10 | C11 | H1 | 179.4° | 180.0° |
| H1 | C11 | C10 | H3 | 0.6° | 0.0° |
| H2 | C9 | C10 | H3 | 0.9° | 0.1° |
| H5 | N2 | C3 | H6 | 157.7° | 143.6° |
| H6 | C3 | C2 | H7 | 142.2° | 0.1° |
| H6 | C3 | C2 | H8 | 20.3° | 122.9° |
