RKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.55Å | 1.35Å | |
| C08 | C09 | sing | 1.55Å | 1.40Å | |
| C06 | C07 | sing | 1.54Å | 1.64Å | |
| C06 | N05 | sing | 1.47Å | 1.50Å | |
| N17 | C16 | doub | 1.31Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.35Å | Aromatic |
| C07 | C11 | sing | 1.55Å | 1.42Å | |
| C16 | N15 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C09 | sing | 1.52Å | 1.44Å | |
| C18 | C14 | doub | 1.36Å | 1.48Å | Aromatic |
| C09 | O10 | sing | 1.46Å | 1.63Å | |
| N15 | C14 | sing | 1.35Å | 1.33Å | Aromatic |
| O04 | C03 | doub | 1.22Å | 1.20Å | |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| N05 | C03 | sing | 1.35Å | 1.45Å | |
| N05 | C12 | sing | 1.47Å | 1.50Å | |
| C11 | C13 | sing | 1.53Å | 1.55Å | |
| C11 | O10 | sing | 1.43Å | 1.58Å | |
| C11 | C12 | sing | 1.53Å | 1.61Å | |
| C03 | O02 | sing | 1.35Å | 1.39Å | |
| O02 | C01 | sing | 1.45Å | 1.43Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 108.2° | 103.7° |
| C08 | C07 | C06 | 110.8° | 108.9° |
| C08 | C07 | C11 | 110.6° | 103.8° |
| C08 | C07 | H8 | 110.9° | 113.4° |
| C07 | C08 | H9 | 109.8° | 110.6° |
| C07 | C08 | H10 | 109.8° | 110.6° |
| C08 | C09 | C18 | 111.0° | 105.9° |
| C08 | C09 | O10 | 100.5° | 103.1° |
| C09 | C08 | H9 | 109.8° | 110.6° |
| C09 | C08 | H10 | 109.8° | 110.5° |
| C08 | C09 | H11 | 114.0° | 113.7° |
| C07 | C06 | N05 | 102.3° | 108.1° |
| C06 | C07 | C11 | 107.5° | 104.0° |
| C07 | C06 | H6 | 111.3° | 109.8° |
| C07 | C06 | H7 | 111.2° | 109.7° |
| C06 | C07 | H8 | 107.1° | 112.9° |
| C06 | N05 | C03 | 123.4° | 125.3° |
| C06 | N05 | C12 | 109.2° | 109.3° |
| N05 | C06 | H6 | 111.2° | 109.7° |
| N05 | C06 | H7 | 111.2° | 109.8° |
| C16 | N17 | C18 | 108.1° | 109.0° |
| N17 | C16 | N15 | 110.0° | 108.9° |
| N17 | C16 | H14 | 125.0° | 125.6° |
| N17 | C18 | C09 | 131.5° | 130.2° |
| N17 | C18 | C14 | 106.5° | 108.2° |
| C07 | C11 | C13 | 113.6° | 111.1° |
| C07 | C11 | O10 | 104.5° | 105.5° |
| C07 | C11 | C12 | 109.4° | 104.7° |
| C11 | C07 | H8 | 109.9° | 113.1° |
| C16 | N15 | C14 | 107.8° | 106.9° |
| N15 | C16 | H14 | 125.0° | 125.5° |
| C16 | N15 | H15 | 126.1° | 126.6° |
| C09 | C18 | C14 | 122.0° | 121.6° |
| C18 | C09 | O10 | 106.8° | 105.1° |
| C18 | C09 | H11 | 113.2° | 114.3° |
| C18 | C14 | N15 | 107.6° | 107.1° |
| C18 | C14 | C13 | 120.5° | 122.3° |
| C09 | O10 | C11 | 92.9° | 104.5° |
| O10 | C09 | H11 | 110.4° | 113.6° |
| N15 | C14 | C13 | 131.9° | 130.7° |
| C14 | N15 | H15 | 126.1° | 126.5° |
| O04 | C03 | N05 | 120.3° | 120.0° |
| O04 | C03 | O02 | 129.0° | 120.0° |
| C14 | C13 | C11 | 105.1° | 107.4° |
| C14 | C13 | H1 | 110.5° | 109.9° |
| C14 | C13 | H2 | 110.5° | 109.9° |
| C03 | N05 | C12 | 118.5° | 125.3° |
| N05 | C03 | O02 | 110.6° | 120.0° |
| N05 | C12 | C11 | 101.3° | 106.6° |
| N05 | C12 | H12 | 111.5° | 110.1° |
| N05 | C12 | H13 | 111.5° | 110.0° |
| C13 | C11 | O10 | 109.3° | 110.7° |
| C13 | C11 | C12 | 114.9° | 112.4° |
| C11 | C13 | H1 | 110.5° | 109.9° |
| C11 | C13 | H2 | 110.5° | 109.9° |
| O10 | C11 | C12 | 104.2° | 112.1° |
| C11 | C12 | H12 | 111.5° | 110.0° |
| C11 | C12 | H13 | 111.5° | 110.0° |
| C03 | O02 | C01 | 111.7° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.9° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.4° |
| H6 | C06 | H7 | 109.4° | 109.7° |
| H9 | C08 | H10 | 109.5° | 110.7° |
| H12 | C12 | H13 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H9 | 119.8° | 118.6° |
| C07 | C08 | C09 | H10 | 119.8° | 118.5° |
| C08 | C07 | C06 | C11 | 120.9° | 110.2° |
| C08 | C07 | C06 | H8 | 121.1° | 126.9° |
| C08 | C07 | C06 | N05 | 105.9° | 125.8° |
| C08 | C07 | C11 | H8 | 122.7° | 123.3° |
| C07 | C08 | C09 | C18 | 70.6° | 80.4° |
| C07 | C08 | C09 | O10 | 42.1° | 29.7° |
| C08 | C07 | C11 | C13 | 104.7° | 99.1° |
| C08 | C07 | C11 | O10 | 14.4° | 20.9° |
| C08 | C07 | C11 | C12 | 125.5° | 139.3° |
| C08 | C07 | C06 | H6 | 135.2° | 114.6° |
| C08 | C07 | C06 | H7 | 12.9° | 6.1° |
| C07 | C08 | H9 | H10 | 120.6° | 122.9° |
| C07 | C08 | C09 | H11 | 160.2° | 153.2° |
| C09 | C08 | C07 | C06 | 137.8° | 116.0° |
| C08 | C09 | C18 | N17 | 104.6° | 101.2° |
| C09 | C08 | C07 | C11 | 18.7° | 5.7° |
| C08 | C09 | C18 | O10 | 108.6° | 108.7° |
| C08 | C09 | C18 | H11 | 129.6° | 125.9° |
| C08 | C09 | C18 | C14 | 74.1° | 78.8° |
| C08 | C09 | O10 | H11 | 120.7° | 123.5° |
| C08 | C09 | O10 | C11 | 45.4° | 44.3° |
| C09 | C08 | C07 | H8 | 103.4° | 117.4° |
| C09 | C08 | H9 | H10 | 120.6° | 122.8° |
| C07 | C06 | N05 | H6 | 118.9° | 119.7° |
| C07 | C06 | N05 | H7 | 118.9° | 119.7° |
| C06 | C07 | C11 | H8 | 116.2° | 122.8° |
| C07 | C06 | N05 | C03 | 176.8° | 179.3° |
| C07 | C06 | N05 | C12 | 30.2° | 0.6° |
| C06 | C07 | C11 | C13 | 134.3° | 147.0° |
| C06 | C07 | C11 | O10 | 106.7° | 93.1° |
| C06 | C07 | C11 | C12 | 4.4° | 25.3° |
| C07 | C06 | H6 | H7 | 123.3° | 120.7° |
| C06 | C07 | C08 | H9 | 18.0° | 2.7° |
| C06 | C07 | C08 | H10 | 102.4° | 125.6° |
| N05 | C06 | C07 | C11 | 15.0° | 15.6° |
| C06 | N05 | C03 | O04 | 30.2° | 180.0° |
| C06 | N05 | C03 | C12 | 143.7° | 179.9° |
| C06 | N05 | C12 | C11 | 32.5° | 17.1° |
| C06 | N05 | C03 | O02 | 148.2° | 0.0° |
| N05 | C06 | H6 | H7 | 123.3° | 120.7° |
| N05 | C06 | C07 | H8 | 133.0° | 107.3° |
| C06 | N05 | C12 | H12 | 86.2° | 136.4° |
| C06 | N05 | C12 | H13 | 151.1° | 102.2° |
| N17 | C16 | N15 | H14 | 180.0° | 180.0° |
| C16 | N17 | C18 | C09 | 179.1° | 179.8° |
| C16 | N17 | C18 | C14 | 0.2° | 0.1° |
| N17 | C16 | N15 | C14 | 0.1° | 0.1° |
| N17 | C16 | N15 | H15 | 179.9° | 179.8° |
| C18 | N17 | C16 | N15 | 0.1° | 0.0° |
| N17 | C18 | C09 | C14 | 178.7° | 179.9° |
| N17 | C18 | C09 | O10 | 146.8° | 150.1° |
| N17 | C18 | C14 | N15 | 0.3° | 0.2° |
| N17 | C18 | C14 | C13 | 179.4° | 179.8° |
| N17 | C18 | C09 | H11 | 25.0° | 24.8° |
| C18 | N17 | C16 | H14 | 179.9° | 180.0° |
| C07 | C11 | O10 | C09 | 35.3° | 41.1° |
| C07 | C11 | C13 | C14 | 61.2° | 71.9° |
| C07 | C11 | C12 | N05 | 22.1° | 26.4° |
| C07 | C11 | C13 | O10 | 116.2° | 116.9° |
| C07 | C11 | C13 | C12 | 127.0° | 117.0° |
| C07 | C11 | O10 | C12 | 114.8° | 113.4° |
| C07 | C11 | C13 | H1 | 179.6° | 47.6° |
| C07 | C11 | C13 | H2 | 58.1° | 168.6° |
| C11 | C07 | C06 | H6 | 103.9° | 135.3° |
| C11 | C07 | C06 | H7 | 133.8° | 104.1° |
| C11 | C07 | C08 | H9 | 101.0° | 113.0° |
| C11 | C07 | C08 | H10 | 138.5° | 124.1° |
| C07 | C11 | C12 | H12 | 96.6° | 145.8° |
| C07 | C11 | C12 | H13 | 140.8° | 92.8° |
| C16 | N15 | C14 | C18 | 0.3° | 0.1° |
| C16 | N15 | C14 | H15 | 180.0° | 179.9° |
| C16 | N15 | C14 | C13 | 179.4° | 179.8° |
| C18 | C09 | O10 | H11 | 123.5° | 125.8° |
| C09 | C18 | C14 | N15 | 179.3° | 179.8° |
| C09 | C18 | C14 | C13 | 0.4° | 0.3° |
| C18 | C09 | O10 | C11 | 70.5° | 66.4° |
| C18 | C09 | C08 | H9 | 169.6° | 161.0° |
| C18 | C09 | C08 | H10 | 49.2° | 38.1° |
| C14 | C18 | C09 | O10 | 34.5° | 30.0° |
| C18 | C14 | N15 | C13 | 179.6° | 180.0° |
| C18 | C14 | C13 | C11 | 8.8° | 6.4° |
| C18 | C14 | C13 | H1 | 110.5° | 125.9° |
| C18 | C14 | C13 | H2 | 128.1° | 113.0° |
| C14 | C18 | C09 | H11 | 156.3° | 155.3° |
| C18 | C14 | N15 | H15 | 179.8° | 179.8° |
| C09 | O10 | C11 | C13 | 86.6° | 79.2° |
| C09 | O10 | C11 | C12 | 150.1° | 154.5° |
| O10 | C09 | C08 | H9 | 77.7° | 88.8° |
| O10 | C09 | C08 | H10 | 161.9° | 148.3° |
| N15 | C14 | C13 | C11 | 170.8° | 173.6° |
| N15 | C14 | C13 | H1 | 69.9° | 54.1° |
| N15 | C14 | C13 | H2 | 51.5° | 66.9° |
| C14 | N15 | C16 | H14 | 179.9° | 179.9° |
| O04 | C03 | N05 | O02 | 178.4° | 179.9° |
| O04 | C03 | N05 | C12 | 174.0° | 0.0° |
| O04 | C03 | O02 | C01 | 6.0° | 0.1° |
| C14 | C13 | C11 | H1 | 119.3° | 119.5° |
| C14 | C13 | C11 | H2 | 119.3° | 119.5° |
| C14 | C13 | C11 | O10 | 55.1° | 45.0° |
| C14 | C13 | C11 | C12 | 171.8° | 171.1° |
| C14 | C13 | H1 | H2 | 122.0° | 121.0° |
| C13 | C14 | N15 | H15 | 0.6° | 0.3° |
| C03 | N05 | C12 | C11 | 179.1° | 162.8° |
| N05 | C03 | O02 | C01 | 175.8° | 180.0° |
| C03 | N05 | C06 | H6 | 57.9° | 61.0° |
| C03 | N05 | C06 | H7 | 64.4° | 59.6° |
| C03 | N05 | C12 | H12 | 62.2° | 43.6° |
| C03 | N05 | C12 | H13 | 60.4° | 77.9° |
| N05 | C12 | C11 | C13 | 151.2° | 147.2° |
| N05 | C12 | C11 | O10 | 89.2° | 87.4° |
| N05 | C12 | C11 | H12 | 118.7° | 119.3° |
| N05 | C12 | C11 | H13 | 118.7° | 119.3° |
| C12 | N05 | C03 | O02 | 4.4° | 179.9° |
| C12 | N05 | C06 | H6 | 88.7° | 119.0° |
| C12 | N05 | C06 | H7 | 149.0° | 120.3° |
| N05 | C12 | H12 | H13 | 123.8° | 121.4° |
| C13 | C11 | O10 | C12 | 123.3° | 126.3° |
| C11 | C13 | H1 | H2 | 122.0° | 121.0° |
| C13 | C11 | C07 | H8 | 18.0° | 24.2° |
| C13 | C11 | C12 | H12 | 32.5° | 93.5° |
| C13 | C11 | C12 | H13 | 90.1° | 27.9° |
| O10 | C11 | C13 | H1 | 64.2° | 164.4° |
| O10 | C11 | C13 | H2 | 174.4° | 74.5° |
| O10 | C11 | C07 | H8 | 137.1° | 144.2° |
| C11 | O10 | C09 | H11 | 166.1° | 167.9° |
| O10 | C11 | C12 | H12 | 152.2° | 31.9° |
| O10 | C11 | C12 | H13 | 29.5° | 153.3° |
| C12 | C11 | C13 | H1 | 52.6° | 69.4° |
| C12 | C11 | C13 | H2 | 68.9° | 51.6° |
| C12 | C11 | C07 | H8 | 111.8° | 97.4° |
| C11 | C12 | H12 | H13 | 123.8° | 121.4° |
| C03 | O02 | C01 | H3 | 180.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 180.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.1° |
| O02 | C01 | H3 | H4 | 120.0° | 120.1° |
| O02 | C01 | H3 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H6 | C06 | C07 | H8 | 14.1° | 12.3° |
| H7 | C06 | C07 | H8 | 108.1° | 133.0° |
| H8 | C07 | C08 | H9 | 136.8° | 123.9° |
| H8 | C07 | C08 | H10 | 16.4° | 1.0° |
| H9 | C08 | C09 | H11 | 40.4° | 34.7° |
| H10 | C08 | C09 | H11 | 80.0° | 88.2° |
| H14 | C16 | N15 | H15 | 0.1° | 0.1° |
