A1JO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.43Å | |
| C03 | N02 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.34Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C05 | C04 | sing | 1.51Å | 1.49Å | |
| C17 | C04 | sing | 1.46Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.36Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| N02 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C06 | N1 | sing | 1.47Å | 21.13Å | |
| N1 | C2 | sing | 1.47Å | 0.00Å | |
| C2 | C1 | sing | 1.51Å | 0.00Å | |
| C1 | C3 | sing | 1.38Å | 0.00Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 0.00Å | Aromatic |
| C7 | C1 | doub | 1.39Å | 0.00Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 0.00Å | |
| O1 | C9 | sing | 1.43Å | 0.00Å | |
| N1 | H1 | sing | 1.01Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| C3 | H4 | sing | 1.08Å | 0.00Å | |
| C4 | H5 | sing | 1.08Å | 0.00Å | |
| C5 | H6 | sing | 1.08Å | 0.00Å | |
| C6 | H7 | sing | 1.08Å | 0.00Å | |
| C9 | H8 | sing | 1.09Å | 0.00Å | |
| C9 | H9 | sing | 1.09Å | 0.00Å | |
| C9 | H10 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 127.2° | 125.0° |
| C01 | N02 | C22 | 123.8° | 125.1° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C03 | C04 | 110.5° | 109.9° |
| C03 | N02 | C22 | 109.0° | 109.9° |
| N02 | C03 | H031 | 124.8° | 125.1° |
| C03 | C04 | C05 | 126.8° | 126.5° |
| C03 | C04 | C17 | 105.1° | 107.0° |
| C04 | C03 | H031 | 124.7° | 125.0° |
| C06 | C05 | C04 | 116.2° | 109.4° |
| C06 | C05 | H052 | 107.7° | 109.5° |
| C06 | C05 | H051 | 107.8° | 109.5° |
| C05 | C06 | H061 | 91.5° | 109.5° |
| C05 | C06 | H062 | 91.5° | 109.4° |
| C05 | C06 | N1 | 174.9° | 109.4° |
| C05 | C04 | C17 | 128.1° | 126.5° |
| C04 | C05 | H052 | 107.8° | 109.5° |
| C04 | C05 | H051 | 107.7° | 109.5° |
| C04 | C17 | C18 | 134.8° | 134.1° |
| C04 | C17 | C22 | 108.9° | 106.0° |
| C17 | C18 | C19 | 120.0° | 119.8° |
| C18 | C17 | C22 | 116.3° | 119.9° |
| C17 | C18 | H181 | 120.0° | 120.2° |
| C18 | C19 | C20 | 122.1° | 120.5° |
| C19 | C18 | H181 | 120.0° | 120.1° |
| C18 | C19 | H191 | 119.0° | 119.7° |
| C19 | C20 | C21 | 120.1° | 120.7° |
| C20 | C19 | H191 | 119.0° | 119.8° |
| C19 | C20 | H201 | 120.0° | 119.6° |
| C20 | C21 | C22 | 116.8° | 119.8° |
| C21 | C20 | H201 | 119.9° | 119.7° |
| C20 | C21 | H211 | 121.6° | 120.1° |
| C21 | C22 | N02 | 128.8° | 133.5° |
| C21 | C22 | C17 | 124.6° | 119.3° |
| C22 | C21 | H211 | 121.6° | 120.1° |
| N02 | C22 | C17 | 106.6° | 107.1° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H061 | C06 | N1 | 91.5° | 109.5° |
| H062 | C06 | N1 | 91.5° | 109.5° |
| C06 | N1 | C2 | 90.0° | 111.0° |
| C06 | N1 | H1 | 90.0° | 111.0° |
| N1 | C2 | C1 | 90.0° | 109.4° |
| C2 | N1 | H1 | 90.0° | 111.1° |
| N1 | C2 | H2 | 90.0° | 109.5° |
| N1 | C2 | H3 | 90.0° | 109.4° |
| C2 | C1 | C3 | 90.0° | 120.0° |
| C2 | C1 | C7 | 90.0° | 120.0° |
| C1 | C2 | H2 | 90.0° | 109.5° |
| C1 | C2 | H3 | 90.0° | 109.5° |
| C1 | C3 | C4 | 90.0° | 120.0° |
| C3 | C1 | C7 | 90.0° | 120.0° |
| C1 | C3 | H4 | 90.0° | 120.0° |
| C3 | C4 | C5 | 90.0° | 120.1° |
| C4 | C3 | H4 | 90.0° | 120.0° |
| C3 | C4 | H5 | 90.0° | 119.9° |
| C4 | C5 | C6 | 90.0° | 120.1° |
| C5 | C4 | H5 | 90.0° | 120.0° |
| C4 | C5 | H6 | 90.0° | 120.0° |
| C5 | C6 | C7 | 90.0° | 119.9° |
| C6 | C5 | H6 | 90.0° | 120.0° |
| C5 | C6 | H7 | 90.0° | 120.0° |
| C6 | C7 | C1 | 90.0° | 119.9° |
| C6 | C7 | O1 | 90.0° | 120.1° |
| C7 | C6 | H7 | 90.0° | 120.1° |
| C1 | C7 | O1 | 90.0° | 120.1° |
| C7 | O1 | C9 | 90.0° | 117.0° |
| O1 | C9 | H8 | 90.0° | 109.5° |
| O1 | C9 | H9 | 90.0° | 109.4° |
| O1 | C9 | H10 | 90.0° | 109.4° |
| H2 | C2 | H3 | 90.0° | 109.5° |
| H8 | C9 | H9 | 90.0° | 109.5° |
| H8 | C9 | H10 | 90.0° | 109.5° |
| H9 | C9 | H10 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C22 | 179.7° | 179.8° |
| C01 | N02 | C03 | C04 | 179.7° | 180.0° |
| C01 | N02 | C22 | C21 | 0.4° | 0.2° |
| C01 | N02 | C22 | C17 | 179.8° | 179.9° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 0.3° | 0.1° |
| N02 | C03 | C04 | H031 | 180.0° | 180.0° |
| N02 | C03 | C04 | C05 | 179.9° | 179.9° |
| N02 | C03 | C04 | C17 | 0.1° | 0.0° |
| C03 | N02 | C22 | C21 | 179.9° | 180.0° |
| C03 | N02 | C22 | C17 | 0.1° | 0.3° |
| C03 | N02 | C01 | H012 | 180.0° | 90.1° |
| C03 | N02 | C01 | H011 | 60.0° | 150.0° |
| C03 | N02 | C01 | H013 | 60.0° | 30.0° |
| C03 | C04 | C05 | C06 | 120.2° | 95.1° |
| C03 | C04 | C05 | C17 | 179.7° | 179.9° |
| C03 | C04 | C17 | C18 | 179.8° | 179.9° |
| C04 | C03 | N02 | C22 | 0.0° | 0.2° |
| C03 | C04 | C17 | C22 | 0.2° | 0.1° |
| C03 | C04 | C05 | H052 | 118.8° | 24.9° |
| C03 | C04 | C05 | H051 | 0.8° | 145.0° |
| C06 | C05 | C04 | H052 | 121.0° | 120.0° |
| C06 | C05 | C04 | H051 | 121.0° | 120.0° |
| C06 | C05 | C04 | C17 | 59.5° | 85.0° |
| C06 | C05 | H052 | H051 | 116.9° | 120.0° |
| C05 | C06 | H061 | H062 | 92.1° | 120.0° |
| C05 | C06 | H061 | N1 | 175.8° | 120.0° |
| C05 | C06 | H062 | N1 | 175.8° | 119.9° |
| C05 | C06 | N1 | C2 | 90.0° | 180.0° |
| C05 | C06 | N1 | H1 | 90.0° | 56.0° |
| C05 | C04 | C17 | C18 | 0.1° | 0.1° |
| C05 | C04 | C17 | C22 | 179.9° | 179.9° |
| C05 | C04 | C03 | H031 | 0.2° | 0.1° |
| C04 | C05 | H052 | H051 | 116.9° | 120.0° |
| C04 | C05 | C06 | H061 | 163.2° | 60.0° |
| C04 | C05 | C06 | H062 | 53.7° | 60.1° |
| C04 | C05 | C06 | N1 | 71.5° | 180.0° |
| C04 | C17 | C18 | C22 | 180.0° | 180.0° |
| C04 | C17 | C18 | C19 | 180.0° | 180.0° |
| C04 | C17 | C22 | C21 | 180.0° | 180.0° |
| C04 | C17 | C22 | N02 | 0.2° | 0.3° |
| C17 | C04 | C03 | H031 | 179.9° | 179.9° |
| C17 | C04 | C05 | H052 | 61.5° | 155.0° |
| C17 | C04 | C05 | H051 | 179.6° | 35.0° |
| C04 | C17 | C18 | H181 | 0.0° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.0° |
| C18 | C17 | C22 | N02 | 179.8° | 179.8° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C17 | C22 | 0.0° | 0.0° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | H181 | 179.8° | 179.9° |
| C19 | C20 | C21 | H211 | 179.8° | 179.9° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | N02 | 179.9° | 179.7° |
| C20 | C21 | C22 | C17 | 0.1° | 0.0° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| C21 | C22 | N02 | C17 | 179.8° | 179.7° |
| C22 | C21 | C20 | H201 | 179.8° | 179.9° |
| C22 | N02 | C01 | H012 | 0.3° | 89.8° |
| C22 | N02 | C01 | H011 | 119.7° | 30.2° |
| C22 | N02 | C01 | H013 | 120.3° | 150.2° |
| C22 | N02 | C03 | H031 | 180.0° | 179.8° |
| N02 | C22 | C21 | H211 | 0.1° | 0.3° |
| C22 | C17 | C18 | H181 | 179.9° | 179.9° |
| C17 | C22 | C21 | H211 | 179.9° | 179.9° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H052 | C05 | C06 | H061 | 42.2° | 180.0° |
| H052 | C05 | C06 | H062 | 67.3° | 59.9° |
| H052 | C05 | C06 | N1 | 167.5° | 60.0° |
| H051 | C05 | C06 | H061 | 75.8° | 60.0° |
| H051 | C05 | C06 | H062 | 174.7° | 180.0° |
| H051 | C05 | C06 | N1 | 49.5° | 60.0° |
| H061 | C06 | H062 | N1 | 92.1° | 120.0° |
| H061 | C06 | N1 | C2 | 90.0° | 60.0° |
| H061 | C06 | N1 | H1 | 90.0° | 176.0° |
| H062 | C06 | N1 | C2 | 90.0° | 60.1° |
| H062 | C06 | N1 | H1 | 90.0° | 64.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.1° |
| H191 | C19 | C20 | H201 | 0.2° | 0.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.1° |
| C06 | N1 | C2 | H1 | 90.0° | 124.0° |
| C06 | N1 | C2 | C1 | 90.0° | 180.0° |
| C06 | N1 | C2 | H2 | 90.0° | 60.0° |
| C06 | N1 | C2 | H3 | 90.0° | 60.1° |
| N1 | C2 | C1 | H2 | 90.0° | 120.0° |
| N1 | C2 | C1 | H3 | 90.0° | 119.9° |
| N1 | C2 | C1 | C3 | 90.0° | 100.0° |
| N1 | C2 | C1 | C7 | 90.0° | 79.7° |
| N1 | C2 | H2 | H3 | 90.0° | 120.0° |
| C2 | C1 | C3 | C7 | 90.0° | 179.7° |
| C2 | C1 | C3 | C4 | 90.0° | 180.0° |
| C2 | C1 | C7 | C6 | 90.0° | 179.8° |
| C2 | C1 | C7 | O1 | 90.0° | 0.3° |
| C1 | C2 | N1 | H1 | 90.0° | 56.1° |
| C1 | C2 | H2 | H3 | 90.0° | 120.0° |
| C2 | C1 | C3 | H4 | 90.0° | 0.0° |
| C1 | C3 | C4 | H4 | 90.0° | 180.0° |
| C1 | C3 | C4 | C5 | 90.0° | 0.0° |
| C3 | C1 | C7 | C6 | 90.0° | 0.5° |
| C3 | C1 | C7 | O1 | 90.0° | 180.0° |
| C3 | C1 | C2 | H2 | 90.0° | 140.0° |
| C3 | C1 | C2 | H3 | 90.0° | 20.0° |
| C1 | C3 | C4 | H5 | 90.0° | 179.9° |
| C3 | C4 | C5 | H5 | 90.0° | 180.0° |
| C3 | C4 | C5 | C6 | 90.0° | 0.0° |
| C4 | C3 | C1 | C7 | 90.0° | 0.3° |
| C3 | C4 | C5 | H6 | 90.0° | 180.0° |
| C4 | C5 | C6 | H6 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 0.3° |
| C5 | C4 | C3 | H4 | 90.0° | 180.0° |
| C4 | C5 | C6 | H7 | 90.0° | 179.9° |
| C5 | C6 | C7 | H7 | 90.0° | 179.8° |
| C5 | C6 | C7 | C1 | 90.0° | 0.5° |
| C5 | C6 | C7 | O1 | 90.0° | 180.0° |
| C6 | C5 | C4 | H5 | 90.0° | 180.0° |
| C6 | C7 | C1 | O1 | 90.0° | 179.5° |
| C6 | C7 | O1 | C9 | 90.0° | 0.0° |
| C7 | C6 | C5 | H6 | 90.0° | 179.8° |
| C1 | C7 | O1 | C9 | 90.0° | 179.5° |
| C7 | C1 | C2 | H2 | 90.0° | 40.3° |
| C7 | C1 | C2 | H3 | 90.0° | 160.3° |
| C7 | C1 | C3 | H4 | 90.0° | 179.7° |
| C1 | C7 | C6 | H7 | 90.0° | 179.7° |
| O1 | C7 | C6 | H7 | 90.0° | 0.2° |
| C7 | O1 | C9 | H8 | 90.0° | 60.0° |
| C7 | O1 | C9 | H9 | 90.0° | 180.0° |
| C7 | O1 | C9 | H10 | 90.0° | 60.1° |
| O1 | C9 | H8 | H9 | 90.0° | 120.0° |
| O1 | C9 | H8 | H10 | 90.0° | 120.0° |
| O1 | C9 | H9 | H10 | 90.0° | 119.9° |
| H1 | N1 | C2 | H2 | 90.0° | 176.1° |
| H1 | N1 | C2 | H3 | 90.0° | 63.9° |
| H4 | C3 | C4 | H5 | 90.0° | 0.0° |
| H5 | C4 | C5 | H6 | 90.0° | 0.0° |
| H6 | C5 | C6 | H7 | 90.0° | 0.0° |
| H8 | C9 | H9 | H10 | 90.0° | 120.1° |
