JO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.79Å | |
| C02 | N22 | doub | 1.32Å | 1.47Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.44Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.43Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.45Å | |
| C04 | C09 | sing | 1.39Å | 1.55Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.46Å | |
| C06 | C08 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C09 | N21 | sing | 1.41Å | 1.35Å | |
| C09 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | N11 | sing | 1.39Å | 1.35Å | |
| C10 | N22 | sing | 1.33Å | 1.51Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N11 | C20 | sing | 1.48Å | 1.36Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | C19 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.54Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.54Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.78Å | |
| C15 | C17 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C20 | N21 | sing | 1.48Å | 1.36Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N21 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N22 | 119.2° | 118.9° |
| CL01 | C02 | N03 | 121.4° | 118.9° |
| N22 | C02 | N03 | 119.4° | 122.1° |
| C02 | N22 | C10 | 120.2° | 120.8° |
| C02 | N03 | C04 | 120.1° | 120.8° |
| N03 | C04 | N05 | 119.7° | 120.6° |
| N03 | C04 | C09 | 120.7° | 118.8° |
| N05 | C04 | C09 | 119.6° | 120.5° |
| C04 | N05 | C06 | 119.8° | 120.0° |
| C04 | N05 | H051 | 106.8° | 120.0° |
| C04 | C09 | N21 | 132.4° | 132.3° |
| C04 | C09 | C10 | 118.9° | 118.5° |
| N05 | C06 | C08 | 114.4° | 117.5° |
| N05 | C06 | C07 | 115.8° | 117.5° |
| N05 | C06 | H061 | 118.7° | 115.5° |
| C06 | N05 | H051 | 106.8° | 120.0° |
| C08 | C06 | C07 | 60.0° | 60.0° |
| C06 | C08 | C07 | 60.0° | 60.0° |
| C08 | C06 | H061 | 117.3° | 117.5° |
| C06 | C08 | H082 | 120.0° | 117.5° |
| C06 | C08 | H081 | 120.0° | 117.5° |
| C06 | C07 | C08 | 60.0° | 60.0° |
| C07 | C06 | H061 | 117.3° | 117.5° |
| C06 | C07 | H071 | 120.0° | 117.5° |
| C06 | C07 | H072 | 120.0° | 117.5° |
| C08 | C07 | H071 | 120.0° | 117.5° |
| C08 | C07 | H072 | 120.0° | 117.5° |
| C07 | C08 | H082 | 120.0° | 117.5° |
| C07 | C08 | H081 | 120.0° | 117.5° |
| N21 | C09 | C10 | 108.7° | 109.3° |
| C09 | N21 | C20 | 107.1° | 104.9° |
| C09 | N21 | H2 | 110.1° | 111.3° |
| C09 | C10 | N11 | 107.8° | 109.4° |
| C09 | C10 | N22 | 120.7° | 118.9° |
| N11 | C10 | N22 | 131.5° | 131.8° |
| C10 | N11 | C12 | 125.5° | 111.0° |
| C10 | N11 | C20 | 108.0° | 105.6° |
| C12 | N11 | C20 | 126.5° | 111.0° |
| N11 | C12 | C13 | 108.3° | 109.5° |
| N11 | C12 | H121 | 109.8° | 109.5° |
| N11 | C12 | H122 | 109.8° | 109.5° |
| N11 | C20 | N21 | 108.4° | 103.0° |
| N11 | C20 | H201 | 109.8° | 111.1° |
| N11 | C20 | H1 | 109.7° | 110.6° |
| C12 | C13 | C19 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H121 | 109.7° | 109.4° |
| C13 | C12 | H122 | 109.8° | 109.5° |
| C19 | C13 | C14 | 119.9° | 120.0° |
| C13 | C19 | C18 | 120.1° | 120.0° |
| C13 | C19 | H191 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| C14 | C15 | CL16 | 120.2° | 120.0° |
| C14 | C15 | C17 | 120.3° | 120.0° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| CL16 | C15 | C17 | 119.5° | 120.0° |
| C15 | C17 | C18 | 119.8° | 120.0° |
| C15 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| C19 | C18 | H181 | 120.0° | 119.9° |
| C18 | C19 | H191 | 119.9° | 120.0° |
| N21 | C20 | H201 | 109.7° | 110.7° |
| N21 | C20 | H1 | 109.7° | 110.7° |
| C20 | N21 | H2 | 110.0° | 111.0° |
| H201 | C20 | H1 | 109.5° | 110.6° |
| H071 | C07 | H072 | 109.5° | 115.6° |
| H082 | C08 | H081 | 109.5° | 115.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N22 | N03 | 179.7° | 180.0° |
| CL01 | C02 | N03 | C04 | 179.6° | 179.5° |
| CL01 | C02 | N22 | C10 | 179.7° | 180.0° |
| N22 | C02 | N03 | C04 | 0.1° | 0.4° |
| C02 | N22 | C10 | C09 | 0.0° | 0.3° |
| C02 | N22 | C10 | N11 | 179.3° | 180.0° |
| C02 | N03 | C04 | N05 | 179.8° | 179.7° |
| C02 | N03 | C04 | C09 | 0.3° | 0.6° |
| N03 | C02 | N22 | C10 | 0.0° | 0.0° |
| N03 | C04 | N05 | C09 | 179.9° | 179.8° |
| N03 | C04 | N05 | C06 | 27.3° | 0.2° |
| N03 | C04 | C09 | N21 | 179.3° | 179.7° |
| N03 | C04 | C09 | C10 | 0.4° | 0.3° |
| N03 | C04 | N05 | H051 | 148.8° | 179.7° |
| C04 | N05 | C06 | H051 | 121.5° | 180.0° |
| C04 | N05 | C06 | C08 | 117.9° | 155.0° |
| C04 | N05 | C06 | C07 | 50.9° | 136.4° |
| N05 | C04 | C09 | N21 | 0.6° | 0.0° |
| N05 | C04 | C09 | C10 | 179.7° | 180.0° |
| C04 | N05 | C06 | H061 | 96.8° | 9.3° |
| C09 | C04 | N05 | C06 | 152.8° | 180.0° |
| C04 | C09 | N21 | C10 | 179.8° | 180.0° |
| C04 | C09 | C10 | N11 | 179.6° | 179.9° |
| C04 | C09 | C10 | N22 | 0.2° | 0.2° |
| C04 | C09 | N21 | C20 | 179.9° | 162.8° |
| C09 | C04 | N05 | H051 | 31.3° | 0.0° |
| C04 | C09 | N21 | H2 | 60.5° | 77.0° |
| N05 | C06 | C08 | C07 | 106.8° | 107.5° |
| N05 | C06 | C08 | H061 | 145.8° | 145.0° |
| N05 | C06 | C07 | H061 | 148.2° | 145.0° |
| N05 | C06 | C07 | H071 | 146.0° | 145.0° |
| N05 | C06 | C07 | H072 | 4.9° | 0.0° |
| N05 | C06 | C08 | H082 | 2.7° | 0.0° |
| N05 | C06 | C08 | H081 | 143.7° | 145.0° |
| C08 | C06 | C07 | H061 | 107.3° | 107.5° |
| C06 | C08 | C07 | H082 | 109.5° | 107.5° |
| C06 | C08 | C07 | H081 | 109.5° | 107.5° |
| C08 | C06 | C07 | H071 | 109.5° | 107.5° |
| C08 | C06 | C07 | H072 | 109.5° | 107.5° |
| C06 | C08 | H082 | H081 | 144.7° | 145.7° |
| C08 | C06 | N05 | H051 | 3.6° | 25.0° |
| C06 | C07 | H071 | H072 | 144.8° | 145.7° |
| C07 | C06 | N05 | H051 | 70.5° | 43.6° |
| C08 | C07 | H071 | H072 | 144.7° | 145.8° |
| C07 | C08 | H082 | H081 | 144.8° | 145.6° |
| N21 | C09 | C10 | N11 | 0.2° | 0.1° |
| N21 | C09 | C10 | N22 | 179.6° | 179.8° |
| C09 | N21 | C20 | N11 | 0.7° | 26.7° |
| C09 | N21 | C20 | H2 | 119.7° | 120.4° |
| C09 | N21 | C20 | H201 | 119.2° | 92.1° |
| C09 | N21 | C20 | H1 | 120.5° | 144.9° |
| C09 | C10 | N11 | N22 | 179.3° | 179.7° |
| C09 | C10 | N11 | C12 | 179.4° | 137.8° |
| C09 | C10 | N11 | C20 | 0.6° | 17.4° |
| C10 | C09 | N21 | C20 | 0.3° | 17.2° |
| C10 | C09 | N21 | H2 | 119.3° | 102.9° |
| C10 | N11 | C12 | C20 | 178.6° | 117.1° |
| C10 | N11 | C12 | C13 | 97.8° | 69.9° |
| C10 | N11 | C20 | N21 | 0.8° | 26.9° |
| C10 | N11 | C20 | H201 | 119.0° | 91.6° |
| C10 | N11 | C20 | H1 | 120.6° | 145.2° |
| C10 | N11 | C12 | H121 | 22.0° | 50.0° |
| C10 | N11 | C12 | H122 | 142.4° | 170.1° |
| N22 | C10 | N11 | C12 | 1.3° | 42.5° |
| N22 | C10 | N11 | C20 | 179.9° | 162.9° |
| N11 | C12 | C13 | H121 | 119.8° | 119.9° |
| N11 | C12 | C13 | H122 | 119.8° | 120.0° |
| N11 | C12 | C13 | C19 | 102.9° | 90.0° |
| N11 | C12 | C13 | C14 | 77.0° | 89.7° |
| C12 | N11 | C20 | N21 | 179.6° | 147.3° |
| C12 | N11 | C20 | H201 | 59.8° | 28.8° |
| C12 | N11 | C20 | H1 | 60.6° | 94.4° |
| N11 | C12 | H121 | H122 | 120.6° | 120.1° |
| C20 | N11 | C12 | C13 | 80.8° | 173.0° |
| N11 | C20 | N21 | H201 | 119.9° | 118.8° |
| N11 | C20 | N21 | H1 | 119.8° | 118.2° |
| N11 | C20 | H201 | H1 | 120.5° | 123.2° |
| C20 | N11 | C12 | H121 | 159.3° | 67.0° |
| C20 | N11 | C12 | H122 | 39.0° | 53.1° |
| N11 | C20 | N21 | H2 | 119.0° | 93.7° |
| C12 | C13 | C19 | C14 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 180.0° | 179.7° |
| C12 | C13 | C19 | C18 | 179.7° | 179.7° |
| C13 | C12 | H121 | H122 | 120.5° | 120.0° |
| C12 | C13 | C14 | H141 | 0.0° | 0.3° |
| C12 | C13 | C19 | H191 | 0.3° | 0.3° |
| C19 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C19 | C18 | C17 | 0.6° | 0.1° |
| C13 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C13 | C12 | H121 | 137.3° | 150.1° |
| C19 | C13 | C12 | H122 | 16.9° | 30.0° |
| C19 | C13 | C14 | H141 | 179.9° | 180.0° |
| C13 | C19 | C18 | H181 | 179.4° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.0° | 0.1° |
| C14 | C13 | C19 | C18 | 0.4° | 0.1° |
| C14 | C13 | C12 | H121 | 42.8° | 30.3° |
| C14 | C13 | C12 | H122 | 163.1° | 150.3° |
| C14 | C13 | C19 | H191 | 179.6° | 180.0° |
| C14 | C15 | CL16 | C17 | 180.0° | 179.9° |
| C14 | C15 | C17 | C18 | 0.2° | 0.1° |
| C14 | C15 | C17 | H171 | 179.8° | 180.0° |
| CL16 | C15 | C17 | C18 | 179.8° | 180.0° |
| CL16 | C15 | C17 | H171 | 0.3° | 0.1° |
| CL16 | C15 | C14 | H141 | 0.0° | 0.1° |
| C15 | C17 | C18 | H171 | 180.0° | 179.9° |
| C15 | C17 | C18 | C19 | 0.5° | 0.1° |
| C17 | C15 | C14 | H141 | 180.0° | 180.0° |
| C15 | C17 | C18 | H181 | 179.5° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 179.4° | 180.0° |
| C19 | C18 | C17 | H171 | 179.4° | 180.0° |
| N21 | C20 | H201 | H1 | 120.4° | 123.1° |
| H171 | C17 | C18 | H181 | 0.5° | 0.1° |
| H201 | C20 | N21 | H2 | 121.2° | 147.5° |
| H1 | C20 | N21 | H2 | 0.9° | 24.5° |
| H061 | C06 | C07 | H071 | 2.2° | 0.0° |
| H061 | C06 | C07 | H072 | 143.2° | 145.0° |
| H061 | C06 | C08 | H082 | 143.2° | 145.0° |
| H061 | C06 | C08 | H081 | 2.2° | 0.0° |
| H061 | C06 | N05 | H051 | 141.8° | 170.7° |
| H071 | C07 | C08 | H082 | 141.1° | 145.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.1° |
| H072 | C07 | C08 | H082 | 0.0° | 0.1° |
| H072 | C07 | C08 | H081 | 141.0° | 145.0° |
| H181 | C18 | C19 | H191 | 0.6° | 0.0° |
