JR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.55Å | 1.57Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C11 | C10 | sing | 1.54Å | 1.28Å | |
| C13 | N14 | sing | 1.47Å | 1.31Å | |
| C10 | N14 | sing | 1.47Å | 1.64Å | |
| C10 | C08 | sing | 1.51Å | 1.54Å | |
| N14 | S15 | sing | 1.66Å | 1.68Å | |
| O09 | C08 | doub | 1.21Å | 1.17Å | |
| C08 | N07 | sing | 1.35Å | 1.45Å | |
| N07 | C06 | sing | 1.40Å | 1.53Å | |
| O17 | S15 | doub | 1.42Å | 1.49Å | |
| S15 | C18 | sing | 1.76Å | 1.86Å | |
| S15 | O16 | doub | 1.42Å | 1.46Å | |
| C24 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | N02 | sing | 1.35Å | 1.38Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.49Å | |
| C25 | C05 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | sing | 1.54Å | 1.51Å | |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| N02 | N03 | sing | 1.40Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | N03 | doub | 1.31Å | 1.38Å | Aromatic |
| C04 | C27 | sing | 1.51Å | 1.53Å | |
| C27 | C26 | sing | 1.55Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.39Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| N07 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 106.1° | 101.6° |
| C12 | C11 | C10 | 107.6° | 103.0° |
| C12 | C11 | H5 | 109.9° | 110.7° |
| C12 | C11 | H6 | 109.9° | 110.8° |
| C11 | C12 | H7 | 110.3° | 111.1° |
| C11 | C12 | H8 | 110.3° | 110.9° |
| C12 | C13 | N14 | 107.0° | 104.8° |
| C13 | C12 | H7 | 110.3° | 111.0° |
| C13 | C12 | H8 | 110.3° | 111.0° |
| C12 | C13 | H9 | 110.1° | 110.3° |
| C12 | C13 | H10 | 110.1° | 110.4° |
| C11 | C10 | N14 | 108.2° | 107.3° |
| C11 | C10 | C08 | 107.1° | 109.9° |
| C11 | C10 | H4 | 113.6° | 110.0° |
| C10 | C11 | H5 | 109.9° | 110.8° |
| C10 | C11 | H6 | 109.9° | 110.7° |
| C13 | N14 | C10 | 109.6° | 108.7° |
| C13 | N14 | S15 | 127.6° | 125.6° |
| N14 | C13 | H9 | 110.1° | 110.4° |
| N14 | C13 | H10 | 110.1° | 110.4° |
| N14 | C10 | C08 | 110.1° | 109.9° |
| C10 | N14 | S15 | 122.3° | 125.6° |
| N14 | C10 | H4 | 108.3° | 109.9° |
| C10 | C08 | O09 | 121.6° | 120.1° |
| C10 | C08 | N07 | 116.8° | 120.0° |
| C08 | C10 | H4 | 109.5° | 109.9° |
| N14 | S15 | O17 | 110.1° | 106.4° |
| N14 | S15 | C18 | 110.2° | 107.2° |
| N14 | S15 | O16 | 109.5° | 106.4° |
| O09 | C08 | N07 | 121.5° | 120.0° |
| C08 | N07 | C06 | 122.6° | 120.0° |
| C08 | N07 | H21 | 118.7° | 120.0° |
| N07 | C06 | C05 | 129.8° | 126.3° |
| N07 | C06 | N02 | 122.3° | 126.1° |
| C06 | N07 | H21 | 118.7° | 119.9° |
| O17 | S15 | C18 | 112.5° | 106.4° |
| O17 | S15 | O16 | 102.2° | 123.2° |
| C18 | S15 | O16 | 112.1° | 106.4° |
| S15 | C18 | C24 | 119.9° | 120.0° |
| S15 | C18 | C19 | 119.7° | 120.0° |
| C18 | C24 | C23 | 119.7° | 120.1° |
| C24 | C18 | C19 | 120.5° | 120.0° |
| C18 | C24 | H14 | 120.2° | 120.0° |
| C24 | C23 | C21 | 119.9° | 119.9° |
| C24 | C23 | H13 | 120.1° | 120.1° |
| C23 | C24 | H14 | 120.1° | 119.9° |
| C05 | C06 | N02 | 107.9° | 107.6° |
| C06 | C05 | C25 | 143.7° | 142.5° |
| C06 | C05 | C04 | 106.5° | 107.9° |
| C06 | N02 | C01 | 124.4° | 126.1° |
| C06 | N02 | N03 | 109.3° | 107.9° |
| C01 | N02 | N03 | 126.3° | 126.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C05 | C25 | C26 | 105.6° | 105.2° |
| C25 | C05 | C04 | 109.8° | 109.6° |
| C05 | C25 | H15 | 110.4° | 110.3° |
| C05 | C25 | H16 | 110.4° | 110.4° |
| C25 | C26 | C27 | 105.5° | 102.6° |
| C26 | C25 | H15 | 110.4° | 110.2° |
| C26 | C25 | H16 | 110.4° | 110.3° |
| C25 | C26 | H17 | 110.5° | 110.8° |
| C25 | C26 | H18 | 110.5° | 110.7° |
| C05 | C04 | N03 | 107.7° | 108.2° |
| C05 | C04 | C27 | 108.9° | 109.5° |
| N02 | N03 | C04 | 108.5° | 108.4° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C18 | C19 | H11 | 120.1° | 120.0° |
| C23 | C21 | C20 | 120.0° | 120.0° |
| C23 | C21 | F22 | 120.3° | 120.0° |
| C21 | C23 | H13 | 120.0° | 120.0° |
| N03 | C04 | C27 | 143.4° | 142.2° |
| C04 | C27 | C26 | 105.7° | 105.1° |
| C04 | C27 | H19 | 110.4° | 110.4° |
| C04 | C27 | H20 | 110.4° | 110.3° |
| C27 | C26 | H17 | 110.4° | 110.7° |
| C27 | C26 | H18 | 110.5° | 111.1° |
| C26 | C27 | H19 | 110.4° | 110.3° |
| C26 | C27 | H20 | 110.4° | 110.3° |
| C19 | C20 | C21 | 120.1° | 119.9° |
| C20 | C19 | H11 | 120.1° | 120.0° |
| C19 | C20 | H12 | 120.0° | 120.0° |
| C20 | C21 | F22 | 119.7° | 120.0° |
| C21 | C20 | H12 | 120.0° | 120.1° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.4° | 110.6° |
| H7 | C12 | H8 | 109.5° | 110.9° |
| H9 | C13 | H10 | 109.5° | 110.4° |
| H15 | C25 | H16 | 109.5° | 110.3° |
| H17 | C26 | H18 | 109.4° | 110.6° |
| H19 | C27 | H20 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H7 | 119.5° | 118.1° |
| C11 | C12 | C13 | H8 | 119.4° | 118.0° |
| C12 | C11 | C10 | H5 | 119.7° | 118.3° |
| C12 | C11 | C10 | H6 | 119.7° | 118.5° |
| C11 | C12 | C13 | N14 | 7.9° | 37.0° |
| C12 | C11 | C10 | N14 | 11.7° | 22.2° |
| C12 | C11 | C10 | C08 | 130.3° | 141.6° |
| C12 | C11 | C10 | H4 | 108.7° | 97.3° |
| C12 | C11 | H5 | H6 | 120.9° | 123.2° |
| C11 | C12 | H7 | H8 | 121.5° | 123.8° |
| C11 | C12 | C13 | H9 | 111.7° | 81.9° |
| C11 | C12 | C13 | H10 | 127.5° | 155.8° |
| C13 | C12 | C11 | C10 | 12.7° | 35.5° |
| C12 | C13 | N14 | H9 | 119.6° | 118.8° |
| C12 | C13 | N14 | H10 | 119.6° | 118.8° |
| C12 | C13 | N14 | C10 | 1.4° | 24.1° |
| C12 | C13 | N14 | S15 | 169.8° | 155.8° |
| C13 | C12 | C11 | H5 | 132.5° | 82.9° |
| C13 | C12 | C11 | H6 | 107.0° | 153.9° |
| C13 | C12 | H7 | H8 | 121.6° | 123.9° |
| C12 | C13 | H9 | H10 | 121.2° | 122.3° |
| C11 | C10 | N14 | C13 | 7.2° | 1.1° |
| C11 | C10 | N14 | C08 | 116.7° | 119.4° |
| C11 | C10 | N14 | H4 | 123.6° | 119.5° |
| C11 | C10 | C08 | H4 | 123.6° | 121.2° |
| C11 | C10 | N14 | S15 | 178.9° | 178.9° |
| C11 | C10 | C08 | O09 | 76.7° | 89.2° |
| C11 | C10 | C08 | N07 | 101.3° | 90.8° |
| C10 | C11 | H5 | H6 | 120.9° | 123.2° |
| C10 | C11 | C12 | H7 | 132.2° | 153.6° |
| C10 | C11 | C12 | H8 | 106.7° | 82.6° |
| C13 | N14 | C10 | S15 | 171.7° | 179.9° |
| C13 | N14 | C10 | C08 | 123.9° | 118.3° |
| C13 | N14 | S15 | O17 | 64.8° | 27.9° |
| C13 | N14 | S15 | C18 | 59.8° | 85.7° |
| C13 | N14 | S15 | O16 | 176.5° | 160.8° |
| C13 | N14 | C10 | H4 | 116.4° | 120.6° |
| N14 | C13 | C12 | H7 | 127.4° | 155.1° |
| N14 | C13 | C12 | H8 | 111.5° | 81.0° |
| N14 | C13 | H9 | H10 | 121.1° | 122.3° |
| N14 | C10 | C08 | H4 | 119.0° | 121.1° |
| N14 | C10 | C08 | O09 | 40.7° | 28.6° |
| N14 | C10 | C08 | N07 | 141.3° | 151.4° |
| C10 | N14 | S15 | O17 | 125.1° | 152.0° |
| C10 | N14 | S15 | C18 | 110.3° | 94.4° |
| C10 | N14 | S15 | O16 | 13.4° | 19.1° |
| N14 | C10 | C11 | H5 | 131.4° | 96.2° |
| N14 | C10 | C11 | H6 | 108.1° | 140.7° |
| C10 | N14 | C13 | H9 | 118.2° | 94.7° |
| C10 | N14 | C13 | H10 | 121.0° | 142.9° |
| C08 | C10 | N14 | S15 | 64.4° | 61.7° |
| C10 | C08 | O09 | N07 | 178.0° | 180.0° |
| C10 | C08 | N07 | C06 | 176.2° | 174.7° |
| C08 | C10 | C11 | H5 | 110.0° | 23.2° |
| C08 | C10 | C11 | H6 | 10.6° | 99.9° |
| C10 | C08 | N07 | H21 | 3.7° | 5.3° |
| N14 | S15 | O17 | C18 | 123.3° | 114.1° |
| N14 | S15 | O17 | O16 | 116.3° | 123.0° |
| N14 | S15 | C18 | O16 | 122.2° | 113.5° |
| N14 | S15 | C18 | C24 | 35.8° | 96.3° |
| N14 | S15 | C18 | C19 | 144.1° | 84.0° |
| S15 | N14 | C10 | H4 | 55.3° | 59.4° |
| S15 | N14 | C13 | H9 | 70.6° | 85.3° |
| S15 | N14 | C13 | H10 | 50.2° | 37.0° |
| O09 | C08 | N07 | C06 | 1.8° | 5.3° |
| O09 | C08 | C10 | H4 | 159.7° | 149.7° |
| O09 | C08 | N07 | H21 | 178.2° | 174.7° |
| C08 | N07 | C06 | H21 | 180.0° | 180.0° |
| C08 | N07 | C06 | C05 | 24.6° | 128.6° |
| C08 | N07 | C06 | N02 | 151.8° | 51.3° |
| N07 | C08 | C10 | H4 | 22.3° | 30.3° |
| N07 | C06 | C05 | N02 | 176.9° | 179.9° |
| N07 | C06 | N02 | C01 | 3.0° | 0.1° |
| N07 | C06 | C05 | C25 | 4.2° | 0.1° |
| N07 | C06 | C05 | C04 | 178.6° | 180.0° |
| N07 | C06 | N02 | N03 | 178.6° | 180.0° |
| O17 | S15 | C18 | O16 | 114.5° | 132.9° |
| O17 | S15 | C18 | C24 | 159.1° | 150.1° |
| O17 | S15 | C18 | C19 | 20.8° | 29.5° |
| S15 | C18 | C24 | C19 | 179.9° | 179.6° |
| S15 | C18 | C24 | C23 | 179.8° | 179.7° |
| S15 | C18 | C19 | C20 | 179.9° | 179.7° |
| S15 | C18 | C19 | H11 | 0.1° | 0.4° |
| S15 | C18 | C24 | H14 | 0.2° | 0.3° |
| O16 | S15 | C18 | C24 | 86.4° | 17.2° |
| O16 | S15 | C18 | C19 | 93.7° | 162.4° |
| C18 | C24 | C23 | H14 | 180.0° | 180.0° |
| C18 | C24 | C23 | C21 | 0.4° | 0.0° |
| C24 | C18 | C19 | C20 | 0.2° | 0.1° |
| C24 | C18 | C19 | H11 | 179.8° | 180.0° |
| C18 | C24 | C23 | H13 | 179.5° | 180.0° |
| C23 | C24 | C18 | C19 | 0.1° | 0.1° |
| C24 | C23 | C21 | H13 | 180.0° | 180.0° |
| C24 | C23 | C21 | C20 | 0.5° | 0.0° |
| C24 | C23 | C21 | F22 | 179.7° | 180.0° |
| C05 | C06 | N02 | C01 | 179.9° | 180.0° |
| C06 | C05 | C25 | C04 | 177.1° | 179.9° |
| C06 | C05 | C25 | C26 | 164.8° | 162.7° |
| C05 | C06 | N02 | N03 | 1.4° | 0.0° |
| C06 | C05 | C04 | N03 | 1.5° | 0.0° |
| C06 | C05 | C04 | C27 | 178.9° | 179.8° |
| C06 | C05 | C25 | H15 | 75.8° | 78.4° |
| C06 | C05 | C25 | H16 | 45.4° | 43.7° |
| C05 | C06 | N07 | H21 | 155.4° | 51.4° |
| C06 | N02 | C01 | N03 | 178.2° | 180.0° |
| N02 | C06 | C05 | C25 | 178.9° | 179.9° |
| N02 | C06 | C05 | C04 | 1.8° | 0.0° |
| C06 | N02 | N03 | C04 | 0.5° | 0.0° |
| C06 | N02 | C01 | H1 | 178.2° | 94.8° |
| C06 | N02 | C01 | H2 | 58.2° | 145.2° |
| C06 | N02 | C01 | H3 | 61.8° | 25.2° |
| N02 | C06 | N07 | H21 | 28.1° | 128.7° |
| C01 | N02 | N03 | C04 | 178.9° | 180.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C05 | C25 | C26 | H15 | 119.4° | 118.9° |
| C05 | C25 | C26 | H16 | 119.4° | 119.0° |
| C25 | C05 | C04 | N03 | 179.7° | 179.9° |
| C25 | C05 | C04 | C27 | 0.7° | 0.2° |
| C05 | C25 | C26 | C27 | 20.1° | 26.6° |
| C05 | C25 | H15 | H16 | 121.8° | 122.2° |
| C05 | C25 | C26 | H17 | 139.4° | 144.8° |
| C05 | C25 | C26 | H18 | 99.3° | 92.0° |
| C26 | C25 | C05 | C04 | 12.3° | 17.2° |
| C25 | C26 | C27 | C04 | 20.5° | 26.8° |
| C25 | C26 | C27 | H17 | 119.4° | 118.3° |
| C25 | C26 | C27 | H18 | 119.4° | 118.4° |
| C26 | C25 | H15 | H16 | 121.8° | 122.1° |
| C25 | C26 | H17 | H18 | 121.8° | 123.2° |
| C25 | C26 | C27 | H19 | 139.9° | 145.7° |
| C25 | C26 | C27 | H20 | 98.9° | 92.1° |
| C05 | C04 | N03 | N02 | 0.6° | 0.0° |
| C05 | C04 | N03 | C27 | 179.4° | 179.7° |
| C05 | C04 | C27 | C26 | 13.4° | 17.5° |
| C04 | C05 | C25 | H15 | 107.1° | 101.7° |
| C04 | C05 | C25 | H16 | 131.7° | 136.2° |
| C05 | C04 | C27 | H19 | 132.8° | 136.5° |
| C05 | C04 | C27 | H20 | 106.0° | 101.3° |
| N02 | N03 | C04 | C27 | 180.0° | 179.7° |
| N03 | N02 | C01 | H1 | 0.0° | 85.3° |
| N03 | N02 | C01 | H2 | 120.0° | 34.8° |
| N03 | N02 | C01 | H3 | 120.0° | 154.7° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H12 | 179.8° | 180.0° |
| C19 | C18 | C24 | H14 | 179.9° | 179.9° |
| C23 | C21 | C20 | C19 | 0.1° | 0.0° |
| C23 | C21 | C20 | F22 | 179.9° | 180.0° |
| C23 | C21 | C20 | H12 | 179.8° | 180.0° |
| C21 | C23 | C24 | H14 | 179.6° | 180.0° |
| N03 | C04 | C27 | C26 | 167.2° | 162.7° |
| N03 | C04 | C27 | H19 | 47.8° | 43.8° |
| N03 | C04 | C27 | H20 | 73.3° | 78.4° |
| C04 | C27 | C26 | H19 | 119.4° | 119.0° |
| C04 | C27 | C26 | H20 | 119.4° | 118.9° |
| C04 | C27 | C26 | H17 | 139.9° | 145.0° |
| C04 | C27 | C26 | H18 | 98.9° | 91.6° |
| C04 | C27 | H19 | H20 | 121.7° | 122.1° |
| C27 | C26 | C25 | H15 | 99.4° | 92.3° |
| C27 | C26 | C25 | H16 | 139.4° | 145.7° |
| C27 | C26 | H17 | H18 | 121.8° | 123.6° |
| C26 | C27 | H19 | H20 | 121.8° | 122.1° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C19 | C20 | C21 | F22 | 180.0° | 180.0° |
| C21 | C20 | C19 | H11 | 179.8° | 180.0° |
| C20 | C21 | C23 | H13 | 179.5° | 180.0° |
| F22 | C21 | C20 | H12 | 0.0° | 0.0° |
| F22 | C21 | C23 | H13 | 0.3° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C11 | H5 | 11.1° | 144.3° |
| H4 | C10 | C11 | H6 | 131.6° | 21.2° |
| H5 | C11 | C12 | H7 | 108.1° | 35.2° |
| H5 | C11 | C12 | H8 | 13.0° | 159.0° |
| H6 | C11 | C12 | H7 | 12.5° | 87.9° |
| H6 | C11 | C12 | H8 | 133.6° | 35.9° |
| H7 | C12 | C13 | H9 | 7.7° | 36.2° |
| H7 | C12 | C13 | H10 | 113.0° | 86.1° |
| H8 | C12 | C13 | H9 | 128.8° | 160.1° |
| H8 | C12 | C13 | H10 | 8.0° | 37.8° |
| H11 | C19 | C20 | H12 | 0.2° | 0.1° |
| H13 | C23 | C24 | H14 | 0.4° | 0.0° |
| H15 | C25 | C26 | H17 | 20.0° | 25.9° |
| H15 | C25 | C26 | H18 | 141.2° | 149.1° |
| H16 | C25 | C26 | H17 | 101.2° | 96.2° |
| H16 | C25 | C26 | H18 | 20.0° | 27.0° |
| H17 | C26 | C27 | H19 | 100.7° | 96.0° |
| H17 | C26 | C27 | H20 | 20.5° | 26.2° |
| H18 | C26 | C27 | H19 | 20.5° | 27.4° |
| H18 | C26 | C27 | H20 | 141.7° | 149.5° |
