JO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.51Å | 1.39Å | |
| C10 | N09 | sing | 1.46Å | 1.38Å | |
| O08 | C07 | doub | 1.22Å | 1.20Å | |
| C11 | S15 | sing | 1.76Å | 1.61Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.37Å | Aromatic |
| S15 | C14 | sing | 1.76Å | 1.63Å | Aromatic |
| N09 | C07 | sing | 1.35Å | 1.41Å | |
| C07 | C03 | sing | 1.47Å | 1.55Å | |
| C12 | C13 | sing | 1.38Å | 1.31Å | Aromatic |
| C14 | C13 | doub | 1.33Å | 1.31Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | N02 | sing | 1.37Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.35Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.44Å | |
| N02 | N06 | sing | 1.28Å | 1.30Å | Aromatic |
| C05 | N06 | doub | 1.31Å | 1.35Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N09 | 113.5° | 109.5° |
| C10 | C11 | S15 | 123.8° | 125.2° |
| C10 | C11 | C12 | 127.9° | 125.2° |
| C11 | C10 | H102 | 108.5° | 109.5° |
| C11 | C10 | H101 | 108.5° | 109.5° |
| C10 | N09 | C07 | 123.9° | 120.0° |
| N09 | C10 | H102 | 108.5° | 109.5° |
| N09 | C10 | H101 | 108.5° | 109.5° |
| C10 | N09 | H091 | 118.0° | 120.0° |
| O08 | C07 | N09 | 121.4° | 120.0° |
| O08 | C07 | C03 | 121.3° | 120.0° |
| S15 | C11 | C12 | 108.2° | 109.6° |
| C11 | S15 | C14 | 94.6° | 91.0° |
| C11 | C12 | C13 | 113.4° | 114.9° |
| C11 | C12 | H121 | 123.3° | 122.5° |
| S15 | C14 | C13 | 110.1° | 109.6° |
| S15 | C14 | H141 | 124.9° | 125.2° |
| N09 | C07 | C03 | 117.3° | 120.0° |
| C07 | N09 | H091 | 118.1° | 120.0° |
| C07 | C03 | C04 | 127.8° | 126.9° |
| C07 | C03 | N02 | 126.3° | 126.9° |
| C12 | C13 | C14 | 113.7° | 114.9° |
| C12 | C13 | H131 | 123.2° | 122.6° |
| C13 | C12 | H121 | 123.3° | 122.5° |
| C14 | C13 | H131 | 123.2° | 122.5° |
| C13 | C14 | H141 | 125.0° | 125.2° |
| C04 | C03 | N02 | 105.9° | 106.3° |
| C03 | C04 | C05 | 107.1° | 105.4° |
| C03 | C04 | H041 | 126.4° | 127.3° |
| C03 | N02 | C01 | 128.6° | 125.2° |
| C03 | N02 | N06 | 112.0° | 109.6° |
| C04 | C05 | N06 | 108.4° | 107.8° |
| C05 | C04 | H041 | 126.5° | 127.3° |
| C04 | C05 | H051 | 125.8° | 126.1° |
| C01 | N02 | N06 | 119.5° | 125.2° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | N06 | C05 | 106.6° | 110.9° |
| N06 | C05 | H051 | 125.8° | 126.1° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N09 | H102 | 120.6° | 120.0° |
| C11 | C10 | N09 | H101 | 120.6° | 120.0° |
| C10 | C11 | S15 | C12 | 176.1° | 180.0° |
| C10 | C11 | S15 | C14 | 178.7° | 180.0° |
| C11 | C10 | N09 | C07 | 80.3° | 180.0° |
| C10 | C11 | C12 | C13 | 179.1° | 179.8° |
| C11 | C10 | H102 | H101 | 118.2° | 120.0° |
| C10 | C11 | C12 | H121 | 0.9° | 0.2° |
| C11 | C10 | N09 | H091 | 99.7° | 0.0° |
| C10 | N09 | C07 | O08 | 0.5° | 5.1° |
| N09 | C10 | C11 | S15 | 129.3° | 90.0° |
| N09 | C10 | C11 | C12 | 55.3° | 90.0° |
| C10 | N09 | C07 | H091 | 180.0° | 180.0° |
| C10 | N09 | C07 | C03 | 178.6° | 175.0° |
| N09 | C10 | H102 | H101 | 118.2° | 120.0° |
| O08 | C07 | N09 | C03 | 178.1° | 180.0° |
| O08 | C07 | C03 | C04 | 159.1° | 175.0° |
| O08 | C07 | C03 | N02 | 21.3° | 5.2° |
| O08 | C07 | N09 | H091 | 179.5° | 174.9° |
| S15 | C11 | C12 | C13 | 3.2° | 0.1° |
| C11 | S15 | C14 | C13 | 1.4° | 0.2° |
| S15 | C11 | C10 | H102 | 8.7° | 30.0° |
| S15 | C11 | C10 | H101 | 110.1° | 150.0° |
| S15 | C11 | C12 | H121 | 176.8° | 179.9° |
| C11 | S15 | C14 | H141 | 178.7° | 179.8° |
| C12 | C11 | S15 | C14 | 2.5° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.3° | 0.3° |
| C12 | C11 | C10 | H102 | 175.9° | 150.0° |
| C12 | C11 | C10 | H101 | 65.2° | 30.0° |
| C11 | C12 | C13 | H131 | 177.7° | 180.0° |
| S15 | C14 | C13 | C12 | 0.3° | 0.3° |
| S15 | C14 | C13 | H141 | 180.0° | 180.0° |
| S15 | C14 | C13 | H131 | 179.7° | 180.0° |
| N09 | C07 | C03 | C04 | 19.0° | 5.1° |
| N09 | C07 | C03 | N02 | 160.6° | 174.7° |
| C07 | N09 | C10 | H102 | 159.1° | 60.0° |
| C07 | N09 | C10 | H101 | 40.3° | 60.0° |
| C07 | C03 | C04 | N02 | 179.7° | 179.8° |
| C07 | C03 | C04 | C05 | 180.0° | 179.8° |
| C07 | C03 | N02 | C01 | 0.4° | 0.2° |
| C07 | C03 | N02 | N06 | 179.3° | 179.8° |
| C07 | C03 | C04 | H041 | 0.0° | 0.2° |
| C03 | C07 | N09 | H091 | 1.4° | 5.1° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | H141 | 179.7° | 179.7° |
| C14 | C13 | C12 | H121 | 177.7° | 179.7° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C04 | C03 | N02 | C01 | 179.3° | 180.0° |
| C04 | C03 | N02 | N06 | 1.0° | 0.0° |
| C03 | C04 | C05 | N06 | 0.4° | 0.0° |
| C03 | C04 | C05 | H051 | 179.6° | 179.9° |
| N02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C03 | N02 | C01 | N06 | 179.7° | 180.0° |
| C03 | N02 | N06 | C05 | 1.2° | 0.0° |
| C03 | N02 | C01 | H012 | 179.8° | 84.4° |
| C03 | N02 | C01 | H011 | 59.7° | 155.6° |
| C03 | N02 | C01 | H013 | 60.3° | 35.6° |
| N02 | C03 | C04 | H041 | 179.7° | 180.0° |
| C04 | C05 | N06 | N02 | 1.0° | 0.0° |
| C04 | C05 | N06 | H051 | 180.0° | 179.9° |
| C01 | N02 | N06 | C05 | 179.0° | 180.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N06 | N02 | C01 | H012 | 0.0° | 95.6° |
| N06 | N02 | C01 | H011 | 120.0° | 24.4° |
| N06 | N02 | C01 | H013 | 120.0° | 144.4° |
| N02 | N06 | C05 | H051 | 179.1° | 179.9° |
| N06 | C05 | C04 | H041 | 179.6° | 180.0° |
| H102 | C10 | N09 | H091 | 20.9° | 120.1° |
| H101 | C10 | N09 | H091 | 139.7° | 120.0° |
| H131 | C13 | C12 | H121 | 2.3° | 0.1° |
| H131 | C13 | C14 | H141 | 0.3° | 0.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.4° | 0.1° |
