CJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C17 | O18 | sing | 1.43Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.45Å | |
| O18 | C19 | sing | 1.43Å | 1.45Å | |
| N02 | C03 | sing | 1.39Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | N13 | sing | 1.47Å | 1.36Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C19 | C16 | sing | 1.53Å | 1.51Å | |
| C09 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N13 | sing | 1.47Å | 1.33Å | |
| C03 | N04 | sing | 1.33Å | 1.35Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.38Å | |
| N04 | C05 | doub | 1.32Å | 1.32Å | Aromatic |
| C08 | N10 | sing | 1.39Å | 1.49Å | |
| C08 | N07 | doub | 1.33Å | 1.34Å | Aromatic |
| N10 | C15 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C05 | N07 | sing | 1.32Å | 1.30Å | Aromatic |
| C05 | N06 | sing | 1.38Å | 1.42Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N02 | H4 | sing | 0.97Å | 1.00Å | |
| N06 | H5 | sing | 0.97Å | 1.00Å | |
| N06 | H6 | sing | 0.97Å | 1.00Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.3° | 120.0° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H4 | 106.7° | 120.0° |
| O18 | C17 | C16 | 88.9° | 88.5° |
| C17 | O18 | C19 | 88.9° | 88.3° |
| O18 | C17 | H18 | 114.3° | 113.4° |
| O18 | C17 | H19 | 114.3° | 113.4° |
| C17 | C16 | C19 | 89.0° | 81.3° |
| C17 | C16 | N13 | 122.1° | 114.6° |
| C17 | C16 | H17 | 108.0° | 114.6° |
| C16 | C17 | H18 | 114.3° | 113.4° |
| C16 | C17 | H19 | 114.4° | 113.3° |
| O18 | C19 | C16 | 89.0° | 88.4° |
| O18 | C19 | H20 | 114.3° | 113.4° |
| O18 | C19 | H21 | 114.3° | 113.4° |
| N02 | C03 | C09 | 121.0° | 120.4° |
| N02 | C03 | N04 | 119.9° | 120.4° |
| C03 | N02 | H4 | 106.7° | 120.0° |
| C11 | C12 | N13 | 110.2° | 109.3° |
| C12 | C11 | N10 | 115.4° | 109.4° |
| C12 | C11 | H8 | 108.0° | 109.5° |
| C12 | C11 | H9 | 108.0° | 109.5° |
| C11 | C12 | H10 | 109.3° | 109.5° |
| C11 | C12 | H11 | 109.3° | 109.5° |
| C12 | N13 | C16 | 114.1° | 111.0° |
| C12 | N13 | C14 | 112.1° | 110.9° |
| N13 | C12 | H10 | 109.3° | 109.5° |
| N13 | C12 | H11 | 109.3° | 109.5° |
| C11 | N10 | C08 | 121.8° | 111.0° |
| C11 | N10 | C15 | 113.8° | 110.9° |
| N10 | C11 | H8 | 107.9° | 109.5° |
| N10 | C11 | H9 | 108.0° | 109.5° |
| C19 | C16 | N13 | 118.5° | 114.6° |
| C19 | C16 | H17 | 107.3° | 114.5° |
| C16 | C19 | H20 | 114.3° | 113.4° |
| C16 | C19 | H21 | 114.3° | 113.4° |
| C03 | C09 | C08 | 117.2° | 118.4° |
| C09 | C03 | N04 | 119.1° | 119.1° |
| C03 | C09 | H7 | 121.4° | 120.8° |
| C09 | C08 | N10 | 120.1° | 120.4° |
| C09 | C08 | N07 | 120.9° | 119.1° |
| C08 | C09 | H7 | 121.4° | 120.8° |
| C16 | N13 | C14 | 114.8° | 111.0° |
| N13 | C16 | H17 | 109.8° | 113.6° |
| C03 | N04 | C05 | 121.1° | 120.8° |
| N13 | C14 | C15 | 109.6° | 109.4° |
| N13 | C14 | H13 | 109.4° | 109.5° |
| N13 | C14 | H14 | 109.4° | 109.4° |
| N04 | C05 | N07 | 122.0° | 121.8° |
| N04 | C05 | N06 | 118.4° | 119.1° |
| N10 | C08 | N07 | 119.1° | 120.5° |
| C08 | N10 | C15 | 122.2° | 111.0° |
| C08 | N07 | C05 | 119.7° | 120.8° |
| N10 | C15 | C14 | 113.7° | 109.3° |
| N10 | C15 | H15 | 108.4° | 109.5° |
| N10 | C15 | H16 | 108.4° | 109.5° |
| C15 | C14 | H13 | 109.5° | 109.5° |
| C15 | C14 | H14 | 109.4° | 109.5° |
| C14 | C15 | H15 | 108.4° | 109.5° |
| C14 | C15 | H16 | 108.4° | 109.5° |
| N07 | C05 | N06 | 119.6° | 119.1° |
| C05 | N06 | H5 | 109.5° | 120.0° |
| C05 | N06 | H6 | 109.5° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H5 | N06 | H6 | 109.5° | 120.0° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.5° |
| H18 | C17 | H19 | 109.5° | 112.7° |
| H20 | C19 | H21 | 109.5° | 112.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H4 | 121.5° | 179.9° |
| C01 | N02 | C03 | C09 | 12.0° | 0.3° |
| C01 | N02 | C03 | N04 | 168.4° | 180.0° |
| N02 | C01 | H1 | H2 | 120.0° | 119.9° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O18 | C17 | C16 | H18 | 116.4° | 114.9° |
| O18 | C17 | C16 | H19 | 116.3° | 114.9° |
| O18 | C17 | C16 | C19 | 15.0° | 26.5° |
| O18 | C17 | C16 | N13 | 138.5° | 139.6° |
| O18 | C17 | C16 | H17 | 92.8° | 86.6° |
| O18 | C17 | H18 | H19 | 129.8° | 130.6° |
| C17 | O18 | C19 | H20 | 131.4° | 86.8° |
| C17 | O18 | C19 | H21 | 101.3° | 143.1° |
| C17 | C16 | N13 | C12 | 5.1° | 175.4° |
| C17 | C16 | C19 | N13 | 126.5° | 113.1° |
| C17 | C16 | C19 | H17 | 108.6° | 113.1° |
| C17 | C16 | N13 | H17 | 127.9° | 134.3° |
| C17 | C16 | N13 | C14 | 136.5° | 60.8° |
| C16 | C17 | H18 | H19 | 129.8° | 130.5° |
| C17 | C16 | C19 | H20 | 132.0° | 88.4° |
| C17 | C16 | C19 | H21 | 100.7° | 141.3° |
| O18 | C19 | C16 | H20 | 116.4° | 114.9° |
| O18 | C19 | C16 | H21 | 116.4° | 114.9° |
| O18 | C19 | C16 | N13 | 142.2° | 139.6° |
| O18 | C19 | C16 | H17 | 92.9° | 86.6° |
| C19 | O18 | C17 | H18 | 100.7° | 143.1° |
| C19 | O18 | C17 | H19 | 132.0° | 86.7° |
| O18 | C19 | H20 | H21 | 129.7° | 130.5° |
| N02 | C03 | C09 | N04 | 179.6° | 179.7° |
| N02 | C03 | C09 | C08 | 179.7° | 179.9° |
| N02 | C03 | N04 | C05 | 179.2° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 60.0° |
| C03 | N02 | C01 | H2 | 60.0° | 60.0° |
| C03 | N02 | C01 | H3 | 60.0° | 180.0° |
| N02 | C03 | C09 | H7 | 0.3° | 0.0° |
| C11 | C12 | N13 | H10 | 120.1° | 119.9° |
| C11 | C12 | N13 | H11 | 120.1° | 120.0° |
| C12 | C11 | N10 | H8 | 120.9° | 119.9° |
| C12 | C11 | N10 | H9 | 120.9° | 120.0° |
| C11 | C12 | N13 | C16 | 164.4° | 64.6° |
| C11 | C12 | N13 | C14 | 63.0° | 59.3° |
| C12 | C11 | N10 | C08 | 129.9° | 176.8° |
| C12 | C11 | N10 | C15 | 33.5° | 59.3° |
| C12 | C11 | H8 | H9 | 117.3° | 120.1° |
| C11 | C12 | H10 | H11 | 119.7° | 120.1° |
| N13 | C12 | C11 | N10 | 45.7° | 58.4° |
| C12 | N13 | C16 | C19 | 103.3° | 83.9° |
| C12 | N13 | C16 | C14 | 131.4° | 123.8° |
| C12 | N13 | C14 | C15 | 66.5° | 59.4° |
| N13 | C12 | C11 | H8 | 166.6° | 178.4° |
| N13 | C12 | C11 | H9 | 75.2° | 61.6° |
| N13 | C12 | H10 | H11 | 119.6° | 120.1° |
| C12 | N13 | C14 | H13 | 173.5° | 60.6° |
| C12 | N13 | C14 | H14 | 53.6° | 179.3° |
| C12 | N13 | C16 | H17 | 133.0° | 50.3° |
| C11 | N10 | C08 | C09 | 17.2° | 56.4° |
| C11 | N10 | C08 | C15 | 162.0° | 123.8° |
| C11 | N10 | C08 | N07 | 163.2° | 123.8° |
| C11 | N10 | C15 | C14 | 36.3° | 59.3° |
| N10 | C11 | H8 | H9 | 117.3° | 120.1° |
| N10 | C11 | C12 | H10 | 165.9° | 61.5° |
| N10 | C11 | C12 | H11 | 74.4° | 178.4° |
| C11 | N10 | C15 | H15 | 156.9° | 60.6° |
| C11 | N10 | C15 | H16 | 84.4° | 179.3° |
| C19 | C16 | N13 | H17 | 123.7° | 134.2° |
| C19 | C16 | N13 | C14 | 28.0° | 152.3° |
| C19 | C16 | C17 | H18 | 101.3° | 141.4° |
| C19 | C16 | C17 | H19 | 131.4° | 88.5° |
| C16 | C19 | H20 | H21 | 129.7° | 130.6° |
| C03 | C09 | C08 | H7 | 180.0° | 179.9° |
| C09 | C03 | N04 | C05 | 1.2° | 0.3° |
| C03 | C09 | C08 | N10 | 179.4° | 179.8° |
| C03 | C09 | C08 | N07 | 0.2° | 0.4° |
| C09 | C03 | N02 | H4 | 133.6° | 179.8° |
| C08 | C09 | C03 | N04 | 0.7° | 0.4° |
| C09 | C08 | N10 | N07 | 179.6° | 179.8° |
| C09 | C08 | N10 | C15 | 179.2° | 179.8° |
| C09 | C08 | N07 | C05 | 0.7° | 0.2° |
| C16 | N13 | C14 | C15 | 161.2° | 64.5° |
| C16 | N13 | C12 | H10 | 44.2° | 175.5° |
| C16 | N13 | C12 | H11 | 75.5° | 55.4° |
| C16 | N13 | C14 | H13 | 41.2° | 175.5° |
| C16 | N13 | C14 | H14 | 78.7° | 55.4° |
| N13 | C16 | C17 | H18 | 22.2° | 105.5° |
| N13 | C16 | C17 | H19 | 105.1° | 24.6° |
| N13 | C16 | C19 | H20 | 101.5° | 24.7° |
| N13 | C16 | C19 | H21 | 25.8° | 105.6° |
| C03 | N04 | C05 | N07 | 0.7° | 0.1° |
| C03 | N04 | C05 | N06 | 178.6° | 180.0° |
| N04 | C03 | N02 | H4 | 46.9° | 0.1° |
| N04 | C03 | C09 | H7 | 179.3° | 179.7° |
| N13 | C14 | C15 | N10 | 51.5° | 58.4° |
| N13 | C14 | C15 | H13 | 120.0° | 120.0° |
| N13 | C14 | C15 | H14 | 120.0° | 119.9° |
| C14 | N13 | C12 | H10 | 176.9° | 60.6° |
| C14 | N13 | C12 | H11 | 57.2° | 179.3° |
| N13 | C14 | H13 | H14 | 119.9° | 120.0° |
| N13 | C14 | C15 | H15 | 172.1° | 61.5° |
| N13 | C14 | C15 | H16 | 69.1° | 178.4° |
| C14 | N13 | C16 | H17 | 95.7° | 73.5° |
| N04 | C05 | N07 | C08 | 0.2° | 0.1° |
| N04 | C05 | N07 | N06 | 179.4° | 179.9° |
| N04 | C05 | N06 | H5 | 0.0° | 0.1° |
| N04 | C05 | N06 | H6 | 120.0° | 180.0° |
| C08 | N10 | C15 | C14 | 127.0° | 176.8° |
| N10 | C08 | N07 | C05 | 178.9° | 180.0° |
| N10 | C08 | C09 | H7 | 0.6° | 0.1° |
| C08 | N10 | C11 | H8 | 9.0° | 56.9° |
| C08 | N10 | C11 | H9 | 109.3° | 63.2° |
| C08 | N10 | C15 | H15 | 6.4° | 63.2° |
| C08 | N10 | C15 | H16 | 112.4° | 56.9° |
| N07 | C08 | N10 | C15 | 1.2° | 0.0° |
| C08 | N07 | C05 | N06 | 179.6° | 180.0° |
| N07 | C08 | C09 | H7 | 179.8° | 179.7° |
| N10 | C15 | C14 | H15 | 120.6° | 119.9° |
| N10 | C15 | C14 | H16 | 120.6° | 119.9° |
| C15 | N10 | C11 | H8 | 154.4° | 179.3° |
| C15 | N10 | C11 | H9 | 87.4° | 60.6° |
| N10 | C15 | C14 | H13 | 171.5° | 61.5° |
| N10 | C15 | C14 | H14 | 68.5° | 178.3° |
| N10 | C15 | H15 | H16 | 118.1° | 120.0° |
| C15 | C14 | H13 | H14 | 120.0° | 120.1° |
| C14 | C15 | H15 | H16 | 118.1° | 120.1° |
| N07 | C05 | N06 | H5 | 179.4° | 180.0° |
| N07 | C05 | N06 | H6 | 60.6° | 0.1° |
| C05 | N06 | H5 | H6 | 120.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | N02 | H4 | 58.5° | 120.0° |
| H2 | C01 | N02 | H4 | 61.5° | 120.1° |
| H3 | C01 | N02 | H4 | 178.5° | 0.1° |
| H8 | C11 | C12 | H10 | 73.3° | 58.4° |
| H8 | C11 | C12 | H11 | 46.5° | 61.7° |
| H9 | C11 | C12 | H10 | 45.0° | 178.5° |
| H9 | C11 | C12 | H11 | 164.7° | 58.4° |
| H13 | C14 | C15 | H15 | 67.9° | 178.5° |
| H13 | C14 | C15 | H16 | 50.8° | 58.4° |
| H14 | C14 | C15 | H15 | 52.1° | 58.4° |
| H14 | C14 | C15 | H16 | 170.8° | 61.7° |
| H17 | C16 | C17 | H18 | 150.8° | 28.3° |
| H17 | C16 | C17 | H19 | 23.5° | 158.5° |
| H17 | C16 | C19 | H20 | 23.5° | 158.5° |
| H17 | C16 | C19 | H21 | 150.7° | 28.2° |
