RKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.50Å | 1.48Å | |
| N1 | C7 | sing | 1.48Å | 1.48Å | |
| C2 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C10 | O2 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.52Å | 1.54Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| O2 | N3 | sing | 1.22Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | C4 | sing | 1.55Å | 1.56Å | |
| C9 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 116.1° | 111.0° |
| C1 | N1 | C7 | 121.7° | 111.0° |
| N1 | C1 | H10 | 109.5° | 109.4° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| C2 | N1 | C7 | 104.0° | 103.2° |
| N1 | C2 | C10 | 107.4° | 104.9° |
| N1 | C2 | C3 | 97.9° | 102.8° |
| N1 | C2 | H19 | 112.8° | 114.0° |
| N1 | C7 | C6 | 111.4° | 112.2° |
| N1 | C7 | C8 | 110.6° | 110.4° |
| N1 | C7 | C4 | 100.6° | 105.1° |
| C10 | C2 | C3 | 113.5° | 105.6° |
| C2 | C10 | O2 | 127.3° | 131.5° |
| C2 | C10 | C9 | 123.8° | 121.8° |
| C10 | C2 | H19 | 112.3° | 113.9° |
| C2 | C3 | C4 | 102.2° | 104.5° |
| C3 | C2 | H19 | 112.0° | 114.5° |
| C2 | C3 | H20 | 111.3° | 110.4° |
| C2 | C3 | H21 | 111.3° | 110.4° |
| O2 | C10 | C9 | 108.8° | 106.7° |
| C10 | O2 | N3 | 107.1° | 111.1° |
| C10 | C9 | C8 | 120.6° | 123.3° |
| C10 | C9 | C11 | 106.6° | 104.5° |
| C7 | C6 | N2 | 102.4° | 106.6° |
| C6 | C7 | C8 | 114.9° | 112.7° |
| C6 | C7 | C4 | 104.7° | 104.9° |
| C7 | C6 | H5 | 111.2° | 110.0° |
| C7 | C6 | H6 | 111.2° | 110.0° |
| C6 | N2 | C13 | 115.0° | 111.0° |
| C6 | N2 | C5 | 106.7° | 109.2° |
| N2 | C6 | H5 | 111.2° | 110.1° |
| N2 | C6 | H6 | 111.2° | 110.1° |
| O2 | N3 | C11 | 108.1° | 111.7° |
| C7 | C8 | C9 | 108.2° | 107.4° |
| C7 | C8 | O1 | 108.6° | 109.9° |
| C8 | C7 | C4 | 113.7° | 111.1° |
| C7 | C8 | H7 | 107.9° | 109.9° |
| C9 | C8 | O1 | 113.9° | 109.9° |
| C8 | C9 | C11 | 132.7° | 132.2° |
| C9 | C8 | H7 | 108.6° | 109.8° |
| O1 | C8 | H7 | 109.6° | 109.9° |
| C8 | O1 | H23 | 109.5° | 114.0° |
| C7 | C4 | C3 | 105.2° | 104.7° |
| C7 | C4 | C5 | 105.2° | 104.0° |
| C7 | C4 | H2 | 110.4° | 112.8° |
| C9 | C11 | N3 | 109.3° | 105.9° |
| C9 | C11 | C12 | 128.5° | 127.0° |
| N3 | C11 | C12 | 122.1° | 127.0° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.4° | 109.5° |
| C13 | N2 | C5 | 115.1° | 111.0° |
| N2 | C13 | C14 | 114.5° | 109.5° |
| N2 | C13 | H8 | 108.2° | 109.4° |
| N2 | C13 | H9 | 108.2° | 109.4° |
| N2 | C5 | C4 | 104.6° | 108.0° |
| N2 | C5 | H3 | 110.7° | 109.8° |
| N2 | C5 | H4 | 110.7° | 109.7° |
| C14 | C13 | H8 | 108.2° | 109.5° |
| C14 | C13 | H9 | 108.2° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C3 | C4 | C5 | 114.4° | 109.0° |
| C3 | C4 | H2 | 110.5° | 113.1° |
| C4 | C3 | H20 | 111.3° | 110.4° |
| C4 | C3 | H21 | 111.3° | 110.5° |
| C5 | C4 | H2 | 110.8° | 112.6° |
| C4 | C5 | H3 | 110.7° | 109.8° |
| C4 | C5 | H4 | 110.7° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.8° |
| H5 | C6 | H6 | 109.5° | 110.0° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H20 | C3 | H21 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C7 | 136.4° | 119.0° |
| C1 | N1 | C2 | C10 | 74.5° | 52.9° |
| C1 | N1 | C2 | C3 | 167.7° | 163.1° |
| C1 | N1 | C7 | C6 | 72.3° | 86.6° |
| C1 | N1 | C7 | C8 | 56.7° | 40.1° |
| C1 | N1 | C7 | C4 | 177.2° | 159.9° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H12 | 120.0° | 119.9° |
| N1 | C1 | H11 | H12 | 120.0° | 120.1° |
| C1 | N1 | C2 | H19 | 49.8° | 72.4° |
| N1 | C2 | C10 | C3 | 107.1° | 108.2° |
| N1 | C2 | C10 | H19 | 124.6° | 125.4° |
| N1 | C2 | C3 | H19 | 118.6° | 124.2° |
| N1 | C2 | C10 | O2 | 153.7° | 149.6° |
| N1 | C2 | C10 | C9 | 28.0° | 30.6° |
| C2 | N1 | C7 | C6 | 154.3° | 154.4° |
| C2 | N1 | C7 | C8 | 76.7° | 78.9° |
| C2 | N1 | C7 | C4 | 43.8° | 40.9° |
| N1 | C2 | C3 | C4 | 43.5° | 30.2° |
| C2 | N1 | C1 | H10 | 180.0° | 60.1° |
| C2 | N1 | C1 | H11 | 60.0° | 179.9° |
| C2 | N1 | C1 | H12 | 60.0° | 59.8° |
| N1 | C2 | C3 | H20 | 162.3° | 88.5° |
| N1 | C2 | C3 | H21 | 75.3° | 149.0° |
| C7 | N1 | C2 | C10 | 61.9° | 66.0° |
| C7 | N1 | C2 | C3 | 55.8° | 44.2° |
| N1 | C7 | C6 | C8 | 126.7° | 125.4° |
| N1 | C7 | C6 | C4 | 107.9° | 113.6° |
| N1 | C7 | C6 | N2 | 77.9° | 87.2° |
| N1 | C7 | C8 | C4 | 112.4° | 116.2° |
| N1 | C7 | C8 | C9 | 48.2° | 45.5° |
| N1 | C7 | C8 | O1 | 172.3° | 165.0° |
| N1 | C7 | C4 | C3 | 14.4° | 21.2° |
| N1 | C7 | C4 | C5 | 106.8° | 93.2° |
| N1 | C7 | C4 | H2 | 133.6° | 144.5° |
| N1 | C7 | C6 | H5 | 41.0° | 32.1° |
| N1 | C7 | C6 | H6 | 163.3° | 153.5° |
| N1 | C7 | C8 | H7 | 69.0° | 73.9° |
| C7 | N1 | C1 | H10 | 51.8° | 54.1° |
| C7 | N1 | C1 | H11 | 171.8° | 65.9° |
| C7 | N1 | C1 | H12 | 68.3° | 174.0° |
| C7 | N1 | C2 | H19 | 173.8° | 168.7° |
| C10 | C2 | C3 | H19 | 128.5° | 126.1° |
| C2 | C10 | O2 | C9 | 178.6° | 179.9° |
| C2 | C10 | O2 | N3 | 180.0° | 179.6° |
| C2 | C10 | C9 | C8 | 1.8° | 0.4° |
| C2 | C10 | C9 | C11 | 179.9° | 179.6° |
| C10 | C2 | C3 | C4 | 69.4° | 79.5° |
| C10 | C2 | C3 | H20 | 49.4° | 161.8° |
| C10 | C2 | C3 | H21 | 171.8° | 39.3° |
| C3 | C2 | C10 | O2 | 99.3° | 102.2° |
| C3 | C2 | C10 | C9 | 79.1° | 77.6° |
| C2 | C3 | C4 | C7 | 18.1° | 5.8° |
| C2 | C3 | C4 | H20 | 118.8° | 118.7° |
| C2 | C3 | C4 | H21 | 118.8° | 118.7° |
| C2 | C3 | C4 | C5 | 133.0° | 116.6° |
| C2 | C3 | C4 | H2 | 101.1° | 117.3° |
| C2 | C3 | H20 | H21 | 123.4° | 122.4° |
| O2 | C10 | C9 | C8 | 179.6° | 179.7° |
| O2 | C10 | C9 | C11 | 1.5° | 0.3° |
| C10 | O2 | N3 | C11 | 0.9° | 0.2° |
| O2 | C10 | C2 | H19 | 29.0° | 24.2° |
| C9 | C10 | O2 | N3 | 1.5° | 0.3° |
| C10 | C9 | C8 | C7 | 10.9° | 6.7° |
| C10 | C9 | C8 | C11 | 177.5° | 180.0° |
| C10 | C9 | C8 | O1 | 131.7° | 126.2° |
| C10 | C9 | C11 | N3 | 0.9° | 0.2° |
| C10 | C9 | C11 | C12 | 179.9° | 179.8° |
| C10 | C9 | C8 | H7 | 106.0° | 112.8° |
| C9 | C10 | C2 | H19 | 152.6° | 155.9° |
| C7 | C6 | N2 | H5 | 118.9° | 119.3° |
| C7 | C6 | N2 | H6 | 118.8° | 119.3° |
| C6 | C7 | C8 | C4 | 120.6° | 117.5° |
| C6 | C7 | C8 | C9 | 175.3° | 171.9° |
| C6 | C7 | C8 | O1 | 60.6° | 68.7° |
| C7 | C6 | N2 | C13 | 170.5° | 139.8° |
| C7 | C6 | N2 | C5 | 41.6° | 17.0° |
| C6 | C7 | C4 | C3 | 130.0° | 139.7° |
| C6 | C7 | C4 | C5 | 8.9° | 25.3° |
| C6 | C7 | C4 | H2 | 110.8° | 97.0° |
| C7 | C6 | H5 | H6 | 123.3° | 121.4° |
| C6 | C7 | C8 | H7 | 58.0° | 52.4° |
| N2 | C6 | C7 | C8 | 155.4° | 147.4° |
| N2 | C6 | C7 | C4 | 30.0° | 26.4° |
| C6 | N2 | C13 | C5 | 124.6° | 121.7° |
| C6 | N2 | C13 | C14 | 146.6° | 170.0° |
| C6 | N2 | C5 | C4 | 36.3° | 0.7° |
| C6 | N2 | C5 | H3 | 155.5° | 119.0° |
| C6 | N2 | C5 | H4 | 82.9° | 120.3° |
| N2 | C6 | H5 | H6 | 123.3° | 121.5° |
| C6 | N2 | C13 | H8 | 92.7° | 70.0° |
| C6 | N2 | C13 | H9 | 25.9° | 50.0° |
| O2 | N3 | C11 | C9 | 0.0° | 0.0° |
| O2 | N3 | C11 | C12 | 179.2° | 180.0° |
| C7 | C8 | C9 | O1 | 120.8° | 119.5° |
| C7 | C8 | C9 | H7 | 116.8° | 119.5° |
| C7 | C8 | O1 | H7 | 117.6° | 121.1° |
| C7 | C8 | C9 | C11 | 171.6° | 173.3° |
| C8 | C7 | C4 | C3 | 103.8° | 98.2° |
| C8 | C7 | C4 | C5 | 135.0° | 147.4° |
| C8 | C7 | C4 | H2 | 15.4° | 25.1° |
| C8 | C7 | C6 | H5 | 85.7° | 93.3° |
| C8 | C7 | C6 | H6 | 36.6° | 28.1° |
| C7 | C8 | O1 | H23 | 180.0° | 180.0° |
| C9 | C8 | O1 | H7 | 121.8° | 121.0° |
| C9 | C8 | C7 | C4 | 64.1° | 70.7° |
| C8 | C9 | C11 | N3 | 178.7° | 179.8° |
| C8 | C9 | C11 | C12 | 2.2° | 0.1° |
| C9 | C8 | O1 | H23 | 59.4° | 62.1° |
| O1 | C8 | C7 | C4 | 59.9° | 48.8° |
| O1 | C8 | C9 | C11 | 50.8° | 53.8° |
| C7 | C4 | C5 | N2 | 15.7° | 15.5° |
| C7 | C4 | C3 | C5 | 114.9° | 110.8° |
| C7 | C4 | C3 | H2 | 119.1° | 123.1° |
| C7 | C4 | C5 | H2 | 119.3° | 122.4° |
| C7 | C4 | C5 | H3 | 134.9° | 135.2° |
| C7 | C4 | C5 | H4 | 103.5° | 104.1° |
| C4 | C7 | C6 | H5 | 148.9° | 145.7° |
| C4 | C7 | C6 | H6 | 88.8° | 92.9° |
| C4 | C7 | C8 | H7 | 178.6° | 169.9° |
| C7 | C4 | C3 | H20 | 136.9° | 112.9° |
| C7 | C4 | C3 | H21 | 100.7° | 124.5° |
| C9 | C11 | N3 | C12 | 179.2° | 180.0° |
| C11 | C9 | C8 | H7 | 71.5° | 67.2° |
| C9 | C11 | C12 | H13 | 179.0° | 90.1° |
| C9 | C11 | C12 | H14 | 59.0° | 29.9° |
| C9 | C11 | C12 | H15 | 61.0° | 150.0° |
| N3 | C11 | C12 | H13 | 0.0° | 90.0° |
| N3 | C11 | C12 | H14 | 120.0° | 150.0° |
| N3 | C11 | C12 | H15 | 120.0° | 30.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| N2 | C13 | C14 | H8 | 120.7° | 120.0° |
| N2 | C13 | C14 | H9 | 120.7° | 120.0° |
| C13 | N2 | C5 | C4 | 165.1° | 123.4° |
| C13 | N2 | C5 | H3 | 75.6° | 3.8° |
| C13 | N2 | C5 | H4 | 45.9° | 117.0° |
| C13 | N2 | C6 | H5 | 70.6° | 101.0° |
| C13 | N2 | C6 | H6 | 51.7° | 20.5° |
| N2 | C13 | H8 | H9 | 117.7° | 119.9° |
| N2 | C13 | C14 | H16 | 180.0° | 60.0° |
| N2 | C13 | C14 | H17 | 60.0° | 180.0° |
| N2 | C13 | C14 | H18 | 60.0° | 60.0° |
| C5 | N2 | C13 | C14 | 21.9° | 68.3° |
| N2 | C5 | C4 | C3 | 99.2° | 126.8° |
| N2 | C5 | C4 | H3 | 119.2° | 119.6° |
| N2 | C5 | C4 | H4 | 119.2° | 119.6° |
| N2 | C5 | C4 | H2 | 135.0° | 106.9° |
| N2 | C5 | H3 | H4 | 122.3° | 120.7° |
| C5 | N2 | C6 | H5 | 160.5° | 136.3° |
| C5 | N2 | C6 | H6 | 77.2° | 102.2° |
| C5 | N2 | C13 | H8 | 142.7° | 51.7° |
| C5 | N2 | C13 | H9 | 98.8° | 171.7° |
| C14 | C13 | H8 | H9 | 117.7° | 120.1° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H18 | 120.0° | 120.0° |
| C13 | C14 | H17 | H18 | 120.0° | 120.0° |
| C3 | C4 | C5 | H2 | 125.8° | 126.3° |
| C3 | C4 | C5 | H3 | 20.0° | 113.6° |
| C3 | C4 | C5 | H4 | 141.6° | 7.2° |
| C4 | C3 | C2 | H19 | 162.1° | 154.4° |
| C4 | C3 | H20 | H21 | 123.4° | 122.5° |
| C4 | C5 | H3 | H4 | 122.3° | 120.7° |
| C5 | C4 | C3 | H20 | 108.2° | 2.1° |
| C5 | C4 | C3 | H21 | 14.2° | 124.7° |
| H2 | C4 | C5 | H3 | 105.8° | 12.8° |
| H2 | C4 | C5 | H4 | 15.8° | 133.5° |
| H2 | C4 | C3 | H20 | 17.8° | 123.9° |
| H2 | C4 | C3 | H21 | 140.1° | 1.4° |
| H7 | C8 | O1 | H23 | 62.4° | 58.9° |
| H8 | C13 | C14 | H16 | 59.3° | 180.0° |
| H8 | C13 | C14 | H17 | 179.3° | 60.0° |
| H8 | C13 | C14 | H18 | 60.7° | 60.0° |
| H9 | C13 | C14 | H16 | 59.2° | 60.0° |
| H9 | C13 | C14 | H17 | 60.8° | 60.1° |
| H9 | C13 | C14 | H18 | 179.3° | 179.9° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
| H16 | C14 | H17 | H18 | 120.0° | 119.9° |
| H19 | C2 | C3 | H20 | 79.1° | 35.7° |
| H19 | C2 | C3 | H21 | 43.3° | 86.8° |
