J7L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.79Å | |
| C02 | N23 | doub | 1.32Å | 1.46Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.45Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.44Å | |
| C04 | C07 | sing | 1.41Å | 1.54Å | Aromatic |
| N05 | C06 | sing | 1.46Å | 1.44Å | |
| C07 | N22 | sing | 1.35Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | N23 | sing | 1.33Å | 1.50Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.45Å | |
| N09 | C21 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C21 | N22 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C11 | C1 | doub | 1.38Å | 46.11Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 0.00Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 0.00Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 0.00Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 0.00Å | Aromatic |
| C11 | C5 | sing | 1.38Å | 46.11Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 0.00Å | |
| C6 | N1 | sing | 1.35Å | 0.00Å | |
| C6 | O1 | doub | 1.22Å | 0.00Å | |
| N1 | C7 | sing | 1.47Å | 0.00Å | |
| N1 | H4 | sing | 0.97Å | 0.00Å | |
| C1 | H1 | sing | 1.08Å | 0.00Å | |
| C2 | H2 | sing | 1.08Å | 0.00Å | |
| C3 | H3 | sing | 1.08Å | 0.00Å | |
| C5 | H5 | sing | 1.08Å | 0.00Å | |
| C7 | H6 | sing | 1.09Å | 0.00Å | |
| C7 | H7 | sing | 1.09Å | 0.00Å | |
| C7 | H8 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N23 | 117.9° | 118.8° |
| CL01 | C02 | N03 | 122.1° | 118.8° |
| N23 | C02 | N03 | 120.0° | 122.4° |
| C02 | N23 | C08 | 119.6° | 120.6° |
| C02 | N03 | C04 | 120.2° | 121.2° |
| N03 | C04 | N05 | 121.6° | 120.7° |
| N03 | C04 | C07 | 119.4° | 118.5° |
| N05 | C04 | C07 | 119.0° | 120.7° |
| C04 | N05 | C06 | 119.2° | 120.0° |
| C04 | N05 | H051 | 107.0° | 120.0° |
| C04 | C07 | N22 | 131.3° | 134.7° |
| C04 | C07 | C08 | 120.4° | 118.1° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.5° | 109.5° |
| N05 | C06 | H061 | 109.5° | 109.5° |
| C06 | N05 | H051 | 107.0° | 120.0° |
| N22 | C07 | C08 | 108.3° | 107.1° |
| C07 | N22 | C21 | 107.4° | 109.4° |
| C07 | C08 | N09 | 108.2° | 106.0° |
| C07 | C08 | N23 | 120.3° | 119.1° |
| N09 | C08 | N23 | 131.5° | 134.9° |
| C08 | N09 | C10 | 126.0° | 126.3° |
| C08 | N09 | C21 | 107.5° | 107.4° |
| C10 | N09 | C21 | 126.5° | 126.3° |
| N09 | C10 | C11 | 109.7° | 109.5° |
| N09 | C10 | H101 | 109.4° | 109.5° |
| N09 | C10 | H102 | 109.4° | 109.4° |
| N09 | C21 | N22 | 108.6° | 110.0° |
| N09 | C21 | H211 | 125.7° | 125.0° |
| C11 | C10 | H101 | 109.4° | 109.5° |
| C11 | C10 | H102 | 109.4° | 109.5° |
| C10 | C11 | C1 | 10.6° | 119.9° |
| C10 | C11 | C5 | 10.6° | 119.9° |
| N22 | C21 | H211 | 125.7° | 125.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.4° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.4° |
| C11 | C1 | C2 | 90.0° | 120.3° |
| C1 | C11 | C5 | 0.0° | 120.1° |
| C11 | C1 | H1 | 90.0° | 119.9° |
| C1 | C2 | C3 | 90.0° | 120.2° |
| C2 | C1 | H1 | 90.0° | 119.9° |
| C1 | C2 | H2 | 90.0° | 120.0° |
| C2 | C3 | C4 | 90.0° | 119.8° |
| C3 | C2 | H2 | 90.0° | 119.9° |
| C2 | C3 | H3 | 90.0° | 120.1° |
| C3 | C4 | C5 | 90.0° | 119.8° |
| C3 | C4 | C6 | 90.0° | 120.1° |
| C4 | C3 | H3 | 90.0° | 120.1° |
| C4 | C5 | C11 | 90.0° | 119.8° |
| C5 | C4 | C6 | 90.0° | 120.1° |
| C4 | C5 | H5 | 90.0° | 120.1° |
| C11 | C5 | H5 | 90.0° | 120.0° |
| C4 | C6 | N1 | 90.0° | 120.0° |
| C4 | C6 | O1 | 90.0° | 120.0° |
| N1 | C6 | O1 | 90.0° | 120.0° |
| C6 | N1 | C7 | 90.0° | 120.0° |
| C6 | N1 | H4 | 90.0° | 120.0° |
| C7 | N1 | H4 | 90.0° | 120.0° |
| N1 | C7 | H6 | 90.0° | 109.5° |
| N1 | C7 | H7 | 90.0° | 109.5° |
| N1 | C7 | H8 | 90.0° | 109.5° |
| H6 | C7 | H7 | 90.0° | 109.5° |
| H6 | C7 | H8 | 90.0° | 109.4° |
| H7 | C7 | H8 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N23 | N03 | 179.9° | 180.0° |
| CL01 | C02 | N03 | C04 | 179.9° | 179.9° |
| CL01 | C02 | N23 | C08 | 179.9° | 180.0° |
| N23 | C02 | N03 | C04 | 0.0° | 0.0° |
| C02 | N23 | C08 | C07 | 0.3° | 0.1° |
| C02 | N23 | C08 | N09 | 179.9° | 180.0° |
| C02 | N03 | C04 | N05 | 179.9° | 179.6° |
| C02 | N03 | C04 | C07 | 0.1° | 0.1° |
| N03 | C02 | N23 | C08 | 0.2° | 0.1° |
| N03 | C04 | N05 | C07 | 179.8° | 179.5° |
| N03 | C04 | N05 | C06 | 7.1° | 0.5° |
| N03 | C04 | C07 | N22 | 179.7° | 179.5° |
| N03 | C04 | C07 | C08 | 0.0° | 0.1° |
| N03 | C04 | N05 | H051 | 128.5° | 179.4° |
| C04 | N05 | C06 | H051 | 121.4° | 179.9° |
| N05 | C04 | C07 | N22 | 0.1° | 0.0° |
| N05 | C04 | C07 | C08 | 179.8° | 179.6° |
| C04 | N05 | C06 | H062 | 180.0° | 60.0° |
| C04 | N05 | C06 | H063 | 60.0° | 180.0° |
| C04 | N05 | C06 | H061 | 60.0° | 60.1° |
| C07 | C04 | N05 | C06 | 172.7° | 180.0° |
| C04 | C07 | N22 | C08 | 179.8° | 179.6° |
| C04 | C07 | C08 | N09 | 179.8° | 179.9° |
| C04 | C07 | C08 | N23 | 0.2° | 0.0° |
| C04 | C07 | N22 | C21 | 180.0° | 180.0° |
| C07 | C04 | N05 | H051 | 51.3° | 0.1° |
| N05 | C06 | H062 | H063 | 120.0° | 120.0° |
| N05 | C06 | H062 | H061 | 120.0° | 120.0° |
| N05 | C06 | H063 | H061 | 120.0° | 120.0° |
| N22 | C07 | C08 | N09 | 0.3° | 0.4° |
| N22 | C07 | C08 | N23 | 180.0° | 179.7° |
| C07 | N22 | C21 | N09 | 0.1° | 0.3° |
| C07 | N22 | C21 | H211 | 179.9° | 180.0° |
| C07 | C08 | N09 | N23 | 179.6° | 179.9° |
| C07 | C08 | N09 | C10 | 179.4° | 179.7° |
| C07 | C08 | N09 | C21 | 0.4° | 0.2° |
| C08 | C07 | N22 | C21 | 0.2° | 0.4° |
| C08 | N09 | C10 | C21 | 178.9° | 179.9° |
| C08 | N09 | C10 | C11 | 102.0° | 85.0° |
| C08 | N09 | C21 | N22 | 0.3° | 0.0° |
| C08 | N09 | C10 | H101 | 18.0° | 35.0° |
| C08 | N09 | C10 | H102 | 138.0° | 155.0° |
| C08 | N09 | C21 | H211 | 179.7° | 179.8° |
| N23 | C08 | N09 | C10 | 0.9° | 0.2° |
| N23 | C08 | N09 | C21 | 180.0° | 179.9° |
| N09 | C10 | C11 | H101 | 120.0° | 120.0° |
| N09 | C10 | C11 | H102 | 120.0° | 120.0° |
| C10 | N09 | C21 | N22 | 179.3° | 179.9° |
| N09 | C10 | H101 | H102 | 119.9° | 120.0° |
| C10 | N09 | C21 | H211 | 0.7° | 0.3° |
| N09 | C10 | C11 | C1 | 48.7° | 90.0° |
| N09 | C10 | C11 | C5 | 48.7° | 90.3° |
| C21 | N09 | C10 | C11 | 76.9° | 94.9° |
| N09 | C21 | N22 | H211 | 180.0° | 179.8° |
| C21 | N09 | C10 | H101 | 163.1° | 145.1° |
| C21 | N09 | C10 | H102 | 43.2° | 25.1° |
| C11 | C10 | H101 | H102 | 119.9° | 120.0° |
| C10 | C11 | C1 | C5 | 90.0° | 179.7° |
| C10 | C11 | C1 | C2 | 90.0° | 180.0° |
| C10 | C11 | C5 | C4 | 90.0° | 179.7° |
| C10 | C11 | C1 | H1 | 90.0° | 0.0° |
| C10 | C11 | C5 | H5 | 90.0° | 0.0° |
| H101 | C10 | C11 | C1 | 168.7° | 150.0° |
| H101 | C10 | C11 | C5 | 168.7° | 29.7° |
| H102 | C10 | C11 | C1 | 71.4° | 30.0° |
| H102 | C10 | C11 | C5 | 71.4° | 149.7° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H062 | C06 | N05 | H051 | 58.6° | 120.0° |
| H063 | C06 | N05 | H051 | 178.6° | 0.1° |
| H061 | C06 | N05 | H051 | 61.4° | 120.0° |
| C11 | C1 | C2 | H1 | 90.0° | 179.9° |
| C11 | C1 | C2 | C3 | 90.0° | 0.1° |
| C1 | C11 | C5 | C4 | 90.0° | 0.6° |
| C11 | C1 | C2 | H2 | 90.0° | 180.0° |
| C1 | C11 | C5 | H5 | 90.0° | 179.7° |
| C1 | C2 | C3 | H2 | 90.0° | 180.0° |
| C1 | C2 | C3 | C4 | 90.0° | 0.0° |
| C2 | C1 | C11 | C5 | 90.0° | 0.3° |
| C1 | C2 | C3 | H3 | 90.0° | 179.9° |
| C2 | C3 | C4 | H3 | 90.0° | 179.9° |
| C2 | C3 | C4 | C5 | 90.0° | 0.3° |
| C2 | C3 | C4 | C6 | 90.0° | 179.9° |
| C3 | C2 | C1 | H1 | 90.0° | 180.0° |
| C3 | C4 | C5 | C6 | 90.0° | 179.8° |
| C3 | C4 | C5 | C11 | 90.0° | 0.5° |
| C3 | C4 | C6 | N1 | 90.0° | 0.0° |
| C3 | C4 | C6 | O1 | 90.0° | 180.0° |
| C4 | C3 | C2 | H2 | 90.0° | 180.0° |
| C3 | C4 | C5 | H5 | 90.0° | 179.7° |
| C4 | C5 | C11 | H5 | 90.0° | 179.7° |
| C5 | C4 | C6 | N1 | 90.0° | 179.7° |
| C5 | C4 | C6 | O1 | 90.0° | 0.2° |
| C5 | C4 | C3 | H3 | 90.0° | 179.8° |
| C11 | C5 | C4 | C6 | 90.0° | 179.7° |
| C5 | C11 | C1 | H1 | 90.0° | 179.8° |
| C4 | C6 | N1 | O1 | 90.0° | 179.9° |
| C4 | C6 | N1 | C7 | 90.0° | 180.0° |
| C4 | C6 | N1 | H4 | 90.0° | 0.1° |
| C6 | C4 | C3 | H3 | 90.0° | 0.0° |
| C6 | C4 | C5 | H5 | 90.0° | 0.1° |
| C6 | N1 | C7 | H4 | 90.0° | 179.9° |
| C6 | N1 | C7 | H6 | 90.0° | 60.0° |
| C6 | N1 | C7 | H7 | 90.0° | 60.0° |
| C6 | N1 | C7 | H8 | 90.0° | 180.0° |
| O1 | C6 | N1 | C7 | 90.0° | 0.1° |
| O1 | C6 | N1 | H4 | 90.0° | 180.0° |
| N1 | C7 | H6 | H7 | 90.0° | 120.1° |
| N1 | C7 | H6 | H8 | 90.0° | 120.0° |
| N1 | C7 | H7 | H8 | 90.0° | 120.0° |
| H4 | N1 | C7 | H6 | 90.0° | 120.0° |
| H4 | N1 | C7 | H7 | 90.0° | 119.9° |
| H4 | N1 | C7 | H8 | 90.0° | 0.1° |
| H1 | C1 | C2 | H2 | 90.0° | 0.0° |
| H2 | C2 | C3 | H3 | 90.0° | 0.1° |
| H6 | C7 | H7 | H8 | 90.0° | 120.0° |
