RJ4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | C05 | sing | 1.55Å | 1.33Å | |
C06 | C07 | sing | 1.55Å | 1.39Å | |
C04 | C05 | sing | 1.54Å | 1.64Å | |
C04 | N03 | sing | 1.47Å | 1.49Å | |
O01 | C02 | doub | 1.21Å | 1.19Å | |
C05 | C09 | sing | 1.55Å | 1.44Å | |
N14 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
N14 | C13 | doub | 1.31Å | 1.37Å | Aromatic |
C07 | C15 | sing | 1.52Å | 1.44Å | |
C07 | O08 | sing | 1.45Å | 1.64Å | |
C15 | C11 | doub | 1.36Å | 1.47Å | Aromatic |
C13 | N12 | sing | 1.36Å | 1.38Å | Aromatic |
C02 | N03 | sing | 1.35Å | 1.45Å | |
N03 | C16 | sing | 1.47Å | 1.52Å | |
C11 | N12 | sing | 1.36Å | 1.33Å | Aromatic |
C11 | C10 | sing | 1.51Å | 1.57Å | |
C09 | O08 | sing | 1.43Å | 1.59Å | |
C09 | C16 | sing | 1.52Å | 1.64Å | |
C09 | C10 | sing | 1.53Å | 1.55Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
N12 | H3 | sing | 0.97Å | 1.00Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C02 | H5 | sing | 1.08Å | 1.08Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C05 | C06 | C07 | 108.9° | 103.7° |
C06 | C05 | C04 | 109.6° | 108.8° |
C06 | C05 | C09 | 111.8° | 103.8° |
C06 | C05 | H8 | 111.5° | 113.7° |
C05 | C06 | H9 | 109.6° | 110.6° |
C05 | C06 | H10 | 109.6° | 110.6° |
C06 | C07 | C15 | 113.0° | 105.7° |
C06 | C07 | O08 | 100.8° | 103.2° |
C07 | C06 | H9 | 109.6° | 110.6° |
C07 | C06 | H10 | 109.6° | 110.6° |
C06 | C07 | H11 | 113.9° | 113.6° |
C05 | C04 | N03 | 103.3° | 106.8° |
C04 | C05 | C09 | 106.7° | 103.1° |
C05 | C04 | H6 | 111.0° | 110.0° |
C05 | C04 | H7 | 111.0° | 110.0° |
C04 | C05 | H8 | 107.3° | 113.1° |
C04 | N03 | C02 | 124.5° | 125.4° |
C04 | N03 | C16 | 102.9° | 109.3° |
N03 | C04 | H6 | 111.0° | 110.0° |
N03 | C04 | H7 | 111.0° | 110.0° |
O01 | C02 | N03 | 118.9° | 120.0° |
O01 | C02 | H5 | 120.6° | 120.0° |
C05 | C09 | O08 | 103.8° | 105.4° |
C05 | C09 | C16 | 105.4° | 105.4° |
C05 | C09 | C10 | 112.5° | 111.0° |
C09 | C05 | H8 | 109.8° | 113.3° |
C15 | N14 | C13 | 108.5° | 109.0° |
N14 | C15 | C07 | 132.4° | 130.3° |
N14 | C15 | C11 | 106.3° | 108.3° |
N14 | C13 | N12 | 110.2° | 108.8° |
N14 | C13 | H4 | 124.9° | 125.6° |
C15 | C07 | O08 | 105.0° | 105.2° |
C07 | C15 | C11 | 121.3° | 121.4° |
C15 | C07 | H11 | 113.0° | 113.6° |
C07 | O08 | C09 | 94.2° | 104.7° |
O08 | C07 | H11 | 110.1° | 114.5° |
C15 | C11 | N12 | 107.8° | 107.0° |
C15 | C11 | C10 | 119.9° | 122.3° |
C13 | N12 | C11 | 107.2° | 107.0° |
C13 | N12 | H3 | 126.4° | 126.5° |
N12 | C13 | H4 | 124.9° | 125.6° |
C02 | N03 | C16 | 132.6° | 125.4° |
N03 | C02 | H5 | 120.5° | 120.0° |
N03 | C16 | C09 | 101.6° | 107.8° |
N03 | C16 | H12 | 111.4° | 109.8° |
N03 | C16 | H13 | 111.4° | 109.9° |
N12 | C11 | C10 | 132.3° | 130.6° |
C11 | N12 | H3 | 126.4° | 126.5° |
C11 | C10 | C09 | 108.2° | 107.4° |
C11 | C10 | H1 | 109.8° | 109.9° |
C11 | C10 | H2 | 109.8° | 109.9° |
O08 | C09 | C16 | 111.2° | 111.9° |
O08 | C09 | C10 | 103.8° | 110.5° |
C16 | C09 | C10 | 119.3° | 112.3° |
C09 | C16 | H12 | 111.4° | 109.8° |
C09 | C16 | H13 | 111.4° | 109.8° |
C09 | C10 | H1 | 109.8° | 109.9° |
C09 | C10 | H2 | 109.8° | 109.9° |
H1 | C10 | H2 | 109.5° | 109.8° |
H6 | C04 | H7 | 109.5° | 110.0° |
H9 | C06 | H10 | 109.5° | 110.7° |
H12 | C16 | H13 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C05 | C06 | C07 | H9 | 119.9° | 118.5° |
C05 | C06 | C07 | H10 | 119.9° | 118.5° |
C06 | C05 | C04 | C09 | 121.2° | 109.8° |
C06 | C05 | C04 | H8 | 121.2° | 127.4° |
C06 | C05 | C04 | N03 | 100.5° | 136.9° |
C06 | C05 | C09 | H8 | 124.2° | 123.9° |
C05 | C06 | C07 | C15 | 69.7° | 80.6° |
C05 | C06 | C07 | O08 | 41.7° | 29.7° |
C06 | C05 | C09 | O08 | 9.4° | 20.7° |
C06 | C05 | C09 | C16 | 126.4° | 139.2° |
C06 | C05 | C09 | C10 | 102.1° | 99.0° |
C06 | C05 | C04 | H6 | 18.5° | 17.5° |
C06 | C05 | C04 | H7 | 140.5° | 103.7° |
C05 | C06 | H9 | H10 | 120.3° | 122.9° |
C05 | C06 | C07 | H11 | 159.5° | 154.2° |
C07 | C06 | C05 | C04 | 139.9° | 115.0° |
C07 | C06 | C05 | C09 | 21.9° | 5.6° |
C06 | C07 | C15 | N14 | 106.0° | 101.2° |
C06 | C07 | C15 | O08 | 108.9° | 108.8° |
C06 | C07 | C15 | H11 | 131.2° | 125.2° |
C06 | C07 | O08 | H11 | 120.5° | 124.0° |
C06 | C07 | C15 | C11 | 74.4° | 78.8° |
C06 | C07 | O08 | C09 | 42.4° | 44.2° |
C07 | C06 | C05 | H8 | 101.4° | 118.0° |
C07 | C06 | H9 | H10 | 120.3° | 122.9° |
C05 | C04 | N03 | H6 | 119.0° | 119.3° |
C05 | C04 | N03 | H7 | 119.0° | 119.4° |
C04 | C05 | C09 | H8 | 115.9° | 122.6° |
C05 | C04 | N03 | C02 | 138.9° | 161.8° |
C05 | C04 | N03 | C16 | 40.7° | 18.2° |
C04 | C05 | C09 | O08 | 110.4° | 92.8° |
C04 | C05 | C09 | C16 | 6.6° | 25.7° |
C04 | C05 | C09 | C10 | 138.1° | 147.5° |
C05 | C04 | H6 | H7 | 122.9° | 121.3° |
C04 | C05 | C06 | H9 | 100.1° | 126.5° |
C04 | C05 | C06 | H10 | 20.0° | 3.5° |
C04 | N03 | C02 | O01 | 0.7° | 180.0° |
N03 | C04 | C05 | C09 | 20.7° | 27.1° |
C04 | N03 | C02 | C16 | 179.4° | 180.0° |
C04 | N03 | C16 | C09 | 44.4° | 1.5° |
C04 | N03 | C02 | H5 | 179.3° | 0.0° |
N03 | C04 | H6 | H7 | 122.9° | 121.3° |
N03 | C04 | C05 | H8 | 138.3° | 95.7° |
C04 | N03 | C16 | H12 | 163.1° | 121.0° |
C04 | N03 | C16 | H13 | 74.3° | 118.1° |
O01 | C02 | N03 | H5 | 180.0° | 180.0° |
O01 | C02 | N03 | C16 | 179.9° | 0.0° |
C05 | C09 | O08 | C07 | 30.4° | 40.9° |
C05 | C09 | C16 | N03 | 31.2° | 15.7° |
C05 | C09 | C10 | C11 | 58.1° | 71.7° |
C05 | C09 | O08 | C16 | 112.9° | 114.0° |
C05 | C09 | O08 | C10 | 117.7° | 120.0° |
C05 | C09 | C16 | C10 | 127.5° | 121.0° |
C05 | C09 | C10 | H1 | 61.6° | 168.8° |
C05 | C09 | C10 | H2 | 178.0° | 47.8° |
C09 | C05 | C04 | H6 | 139.7° | 92.3° |
C09 | C05 | C04 | H7 | 98.3° | 146.5° |
C09 | C05 | C06 | H9 | 141.8° | 124.2° |
C09 | C05 | C06 | H10 | 98.1° | 112.9° |
C05 | C09 | C16 | H12 | 150.0° | 103.9° |
C05 | C09 | C16 | H13 | 87.5° | 135.3° |
N14 | C15 | C07 | C11 | 179.6° | 180.0° |
N14 | C15 | C07 | O08 | 145.1° | 150.0° |
C15 | N14 | C13 | N12 | 0.2° | 0.0° |
N14 | C15 | C11 | N12 | 0.3° | 0.2° |
N14 | C15 | C11 | C10 | 179.5° | 179.6° |
C15 | N14 | C13 | H4 | 179.8° | 180.0° |
N14 | C15 | C07 | H11 | 25.2° | 24.0° |
C13 | N14 | C15 | C07 | 179.3° | 179.9° |
C13 | N14 | C15 | C11 | 0.3° | 0.1° |
N14 | C13 | N12 | H4 | 180.0° | 180.0° |
N14 | C13 | N12 | C11 | 0.1° | 0.1° |
N14 | C13 | N12 | H3 | 180.0° | 179.9° |
C15 | C07 | O08 | H11 | 121.9° | 125.4° |
C07 | C15 | C11 | N12 | 179.4° | 179.8° |
C07 | C15 | C11 | C10 | 0.8° | 0.4° |
C15 | C07 | O08 | C09 | 75.2° | 66.4° |
C15 | C07 | C06 | H9 | 50.2° | 37.9° |
C15 | C07 | C06 | H10 | 170.3° | 160.9° |
O08 | C07 | C15 | C11 | 34.5° | 30.0° |
C07 | O08 | C09 | C16 | 143.3° | 155.0° |
C07 | O08 | C09 | C10 | 87.3° | 79.1° |
O08 | C07 | C06 | H9 | 161.7° | 148.2° |
O08 | C07 | C06 | H10 | 78.2° | 88.9° |
C15 | C11 | N12 | C13 | 0.1° | 0.1° |
C15 | C11 | N12 | C10 | 179.7° | 179.7° |
C15 | C11 | C10 | C09 | 8.0° | 6.6° |
C15 | C11 | C10 | H1 | 127.8° | 112.9° |
C15 | C11 | C10 | H2 | 111.8° | 126.1° |
C15 | C11 | N12 | H3 | 179.9° | 179.8° |
C11 | C15 | C07 | H11 | 154.4° | 156.0° |
C13 | N12 | C11 | H3 | 180.0° | 180.0° |
C13 | N12 | C11 | C10 | 179.6° | 179.6° |
C02 | N03 | C16 | C09 | 135.1° | 178.5° |
C02 | N03 | C04 | H6 | 19.9° | 78.9° |
C02 | N03 | C04 | H7 | 102.1° | 42.4° |
C02 | N03 | C16 | H12 | 16.4° | 59.0° |
C02 | N03 | C16 | H13 | 106.2° | 61.9° |
N03 | C16 | C09 | O08 | 80.6° | 98.4° |
N03 | C16 | C09 | H12 | 118.7° | 119.5° |
N03 | C16 | C09 | H13 | 118.7° | 119.7° |
N03 | C16 | C09 | C10 | 158.7° | 136.6° |
C16 | N03 | C02 | H5 | 0.1° | 180.0° |
C16 | N03 | C04 | H6 | 159.7° | 101.1° |
C16 | N03 | C04 | H7 | 78.3° | 137.6° |
N03 | C16 | H12 | H13 | 123.7° | 120.9° |
N12 | C11 | C10 | C09 | 171.6° | 173.7° |
N12 | C11 | C10 | H1 | 51.8° | 66.8° |
N12 | C11 | C10 | H2 | 68.5° | 54.2° |
C11 | N12 | C13 | H4 | 179.9° | 180.0° |
C11 | C10 | C09 | O08 | 53.4° | 44.9° |
C11 | C10 | C09 | C16 | 177.7° | 170.7° |
C11 | C10 | C09 | H1 | 119.8° | 119.5° |
C11 | C10 | C09 | H2 | 119.8° | 119.5° |
C11 | C10 | H1 | H2 | 120.6° | 121.0° |
C10 | C11 | N12 | H3 | 0.5° | 0.4° |
O08 | C09 | C16 | C10 | 120.7° | 125.0° |
O08 | C09 | C10 | H1 | 173.2° | 74.6° |
O08 | C09 | C10 | H2 | 66.4° | 164.4° |
O08 | C09 | C05 | H8 | 133.7° | 144.6° |
C09 | O08 | C07 | H11 | 162.9° | 168.2° |
O08 | C09 | C16 | H12 | 38.1° | 142.1° |
O08 | C09 | C16 | H13 | 160.6° | 21.3° |
C16 | C09 | C10 | H1 | 62.5° | 51.1° |
C16 | C09 | C10 | H2 | 57.9° | 69.8° |
C16 | C09 | C05 | H8 | 109.4° | 96.9° |
C09 | C16 | H12 | H13 | 123.7° | 120.8° |
C09 | C10 | H1 | H2 | 120.6° | 121.0° |
C10 | C09 | C05 | H8 | 22.1° | 24.9° |
C10 | C09 | C16 | H12 | 82.5° | 17.1° |
C10 | C09 | C16 | H13 | 40.0° | 103.7° |
H3 | N12 | C13 | H4 | 0.1° | 0.1° |
H6 | C04 | C05 | H8 | 102.7° | 144.9° |
H7 | C04 | C05 | H8 | 19.3° | 23.7° |
H8 | C05 | C06 | H9 | 18.5° | 0.6° |
H8 | C05 | C06 | H10 | 138.7° | 123.5° |
H9 | C06 | C07 | H11 | 80.6° | 87.2° |
H10 | C06 | C07 | H11 | 39.6° | 35.7° |