KCP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.82Å | 1.89Å | |
| S1 | C6 | sing | 1.82Å | 1.82Å | |
| C2 | C3 | sing | 1.50Å | 1.58Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C3' | sing | 1.51Å | 1.39Å | |
| C3 | C4 | doub | 1.31Å | 1.58Å | |
| C3' | H3'1 | sing | 1.09Å | 1.11Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| C3' | H3'3 | sing | 1.09Å | 1.11Å | |
| C4 | C4' | sing | 1.47Å | 1.53Å | |
| C4 | N5 | sing | 1.39Å | 1.40Å | |
| C4' | O4A | sing | 1.35Å | 1.25Å | |
| C4' | O4B | doub | 1.22Å | 1.26Å | |
| O4A | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | C6 | sing | 1.47Å | 1.45Å | |
| N5 | H5 | sing | 0.97Å | 1.02Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| C7 | N10 | sing | 1.46Å | 1.47Å | |
| C7 | H7 | sing | 1.09Å | 1.11Å | |
| C8 | O9A | doub | 1.21Å | 1.24Å | |
| C8 | O9B | sing | 1.34Å | 1.23Å | |
| O9B | HO9 | sing | 0.97Å | 0.95Å | |
| N10 | C11 | sing | 1.35Å | 1.36Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | O12 | doub | 1.21Å | 1.26Å | |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | S19 | sing | 1.78Å | 1.63Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.35Å | 1.28Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | S19 | sing | 1.79Å | 1.66Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 94.5° | 98.7° |
| S1 | C2 | C3 | 112.9° | 109.8° |
| S1 | C2 | H21 | 111.0° | 109.4° |
| S1 | C2 | H22 | 111.0° | 109.4° |
| S1 | C6 | N5 | 107.6° | 107.6° |
| S1 | C6 | C7 | 119.9° | 109.8° |
| S1 | C6 | H6 | 103.3° | 109.8° |
| C3 | C2 | H21 | 111.0° | 109.7° |
| C3 | C2 | H22 | 111.0° | 109.3° |
| C2 | C3 | C3' | 119.2° | 117.2° |
| C2 | C3 | C4 | 120.4° | 125.5° |
| H21 | C2 | H22 | 99.4° | 109.3° |
| C3' | C3 | C4 | 120.1° | 117.2° |
| C3 | C3' | H3'1 | 119.2° | 109.5° |
| C3 | C3' | H3'2 | 108.7° | 109.5° |
| C3 | C3' | H3'3 | 108.7° | 109.5° |
| C3 | C4 | C4' | 124.5° | 116.9° |
| C3 | C4 | N5 | 119.2° | 126.0° |
| H3'1 | C3' | H3'2 | 108.7° | 109.4° |
| H3'1 | C3' | H3'3 | 108.7° | 109.5° |
| H3'2 | C3' | H3'3 | 101.4° | 109.5° |
| C4' | C4 | N5 | 116.2° | 117.1° |
| C4 | C4' | O4A | 118.0° | 120.0° |
| C4 | C4' | O4B | 119.9° | 120.1° |
| C4 | N5 | C6 | 122.7° | 120.7° |
| C4 | N5 | H5 | 107.5° | 119.7° |
| O4A | C4' | O4B | 122.1° | 119.9° |
| C4' | O4A | HO4 | 117.9° | 120.0° |
| C6 | N5 | H5 | 107.5° | 119.7° |
| N5 | C6 | C7 | 108.9° | 109.9° |
| N5 | C6 | H6 | 115.6° | 109.9° |
| C7 | C6 | H6 | 101.8° | 109.9° |
| C6 | C7 | C8 | 104.3° | 109.4° |
| C6 | C7 | N10 | 117.5° | 109.4° |
| C6 | C7 | H7 | 107.5° | 109.5° |
| C8 | C7 | N10 | 108.8° | 109.5° |
| C8 | C7 | H7 | 116.4° | 109.5° |
| C7 | C8 | O9A | 120.3° | 120.0° |
| C7 | C8 | O9B | 120.4° | 120.0° |
| N10 | C7 | H7 | 102.8° | 109.5° |
| C7 | N10 | C11 | 120.9° | 120.0° |
| C7 | N10 | H10 | 123.7° | 120.0° |
| O9A | C8 | O9B | 119.3° | 120.0° |
| C8 | O9B | HO9 | 120.4° | 120.0° |
| C11 | N10 | H10 | 115.4° | 120.0° |
| N10 | C11 | O12 | 123.0° | 120.0° |
| N10 | C11 | C13 | 116.6° | 120.1° |
| O12 | C11 | C13 | 120.4° | 120.0° |
| C11 | C13 | C14 | 119.1° | 109.5° |
| C11 | C13 | H131 | 108.8° | 109.5° |
| C11 | C13 | H132 | 108.8° | 109.4° |
| C14 | C13 | H131 | 108.8° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.5° |
| C13 | C14 | C15 | 123.3° | 129.0° |
| C13 | C14 | S19 | 121.9° | 129.1° |
| H131 | C13 | H132 | 101.2° | 109.4° |
| C15 | C14 | S19 | 114.7° | 101.9° |
| C14 | C15 | C16 | 104.1° | 119.0° |
| C14 | C15 | H15 | 126.2° | 120.5° |
| C14 | S19 | C17 | 92.9° | 98.1° |
| C16 | C15 | H15 | 129.7° | 120.5° |
| C15 | C16 | C17 | 117.5° | 119.0° |
| C15 | C16 | H16 | 127.2° | 120.5° |
| C17 | C16 | H16 | 115.3° | 120.5° |
| C16 | C17 | S19 | 110.5° | 101.9° |
| C16 | C17 | H17 | 114.0° | 129.0° |
| S19 | C17 | H17 | 135.5° | 129.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 125.3° | 120.2° |
| S1 | C2 | C3 | H22 | 125.2° | 119.9° |
| S1 | C2 | H21 | H22 | 116.8° | 119.7° |
| S1 | C2 | C3 | C3' | 169.4° | 156.6° |
| S1 | C2 | C3 | C4 | 15.6° | 23.7° |
| C2 | S1 | C6 | N5 | 69.4° | 58.9° |
| C2 | S1 | C6 | C7 | 165.5° | 178.4° |
| C2 | S1 | C6 | H6 | 53.3° | 60.6° |
| C6 | S1 | C2 | C3 | 48.4° | 48.0° |
| C6 | S1 | C2 | H21 | 173.6° | 72.4° |
| C6 | S1 | C2 | H22 | 76.9° | 167.9° |
| S1 | C6 | N5 | C4 | 60.6° | 46.4° |
| S1 | C6 | N5 | C7 | 131.4° | 119.5° |
| S1 | C6 | N5 | H6 | 114.8° | 119.4° |
| S1 | C6 | N5 | H5 | 174.1° | 133.7° |
| S1 | C6 | C7 | H6 | 113.0° | 120.9° |
| S1 | C6 | C7 | C8 | 141.5° | 178.2° |
| S1 | C6 | C7 | N10 | 20.9° | 61.8° |
| S1 | C6 | C7 | H7 | 94.4° | 58.2° |
| C3 | C2 | H21 | H22 | 116.8° | 119.8° |
| C2 | C3 | C3' | C4 | 175.0° | 179.7° |
| C2 | C3 | C3' | H3'1 | 180.0° | 0.2° |
| C2 | C3 | C3' | H3'2 | 54.7° | 119.7° |
| C2 | C3 | C3' | H3'3 | 54.7° | 120.2° |
| C2 | C3 | C4 | C4' | 176.7° | 179.2° |
| C2 | C3 | C4 | N5 | 7.8° | 0.9° |
| H21 | C2 | C3 | C3' | 44.2° | 83.1° |
| H21 | C2 | C3 | C4 | 140.9° | 96.5° |
| H22 | C2 | C3 | C3' | 65.3° | 36.7° |
| H22 | C2 | C3 | C4 | 109.6° | 143.6° |
| C3 | C3' | H3'1 | H3'2 | 125.2° | 120.0° |
| C3 | C3' | H3'1 | H3'3 | 125.2° | 120.0° |
| C3 | C3' | H3'2 | H3'3 | 114.4° | 120.0° |
| C3' | C3 | C4 | C4' | 8.4° | 0.5° |
| C3' | C3 | C4 | N5 | 167.1° | 179.5° |
| C4 | C3 | C3' | H3'1 | 5.0° | 179.9° |
| C4 | C3 | C3' | H3'2 | 130.3° | 60.0° |
| C4 | C3 | C3' | H3'3 | 120.2° | 60.1° |
| C3 | C4 | C4' | N5 | 175.7° | 179.9° |
| C3 | C4 | C4' | O4A | 156.1° | 179.9° |
| C3 | C4 | C4' | O4B | 22.3° | 0.0° |
| C3 | C4 | N5 | C6 | 16.3° | 14.1° |
| C3 | C4 | N5 | H5 | 141.6° | 166.0° |
| H3'1 | C3' | H3'2 | H3'3 | 114.4° | 120.0° |
| C4 | C4' | O4A | O4B | 178.4° | 180.0° |
| C4 | C4' | O4A | HO4 | 180.0° | 180.0° |
| C4' | C4 | N5 | C6 | 159.6° | 166.0° |
| C4' | C4 | N5 | H5 | 34.3° | 14.0° |
| N5 | C4 | C4' | O4A | 28.3° | 0.0° |
| N5 | C4 | C4' | O4B | 153.3° | 180.0° |
| C4 | N5 | C6 | H5 | 125.3° | 179.9° |
| C4 | N5 | C6 | C7 | 168.0° | 165.9° |
| C4 | N5 | C6 | H6 | 54.1° | 73.0° |
| O4B | C4' | O4A | HO4 | 1.7° | 0.0° |
| N5 | C6 | C7 | H6 | 122.6° | 121.0° |
| N5 | C6 | C7 | C8 | 94.1° | 60.0° |
| N5 | C6 | C7 | N10 | 145.3° | 180.0° |
| N5 | C6 | C7 | H7 | 30.0° | 59.9° |
| H5 | N5 | C6 | C7 | 42.7° | 14.1° |
| H5 | N5 | C6 | H6 | 71.2° | 106.9° |
| C6 | C7 | C8 | N10 | 126.3° | 119.9° |
| C6 | C7 | C8 | H7 | 118.2° | 120.0° |
| C6 | C7 | N10 | H7 | 117.8° | 120.0° |
| C6 | C7 | C8 | O9A | 7.1° | 90.0° |
| C6 | C7 | C8 | O9B | 174.1° | 90.0° |
| C6 | C7 | N10 | C11 | 157.7° | 150.0° |
| C6 | C7 | N10 | H10 | 22.3° | 30.1° |
| H6 | C6 | C7 | C8 | 28.5° | 61.0° |
| H6 | C6 | C7 | N10 | 92.1° | 59.0° |
| H6 | C6 | C7 | H7 | 152.6° | 179.1° |
| C8 | C7 | N10 | H7 | 124.0° | 120.0° |
| C7 | C8 | O9A | O9B | 178.8° | 179.9° |
| C7 | C8 | O9B | HO9 | 179.9° | 180.0° |
| C8 | C7 | N10 | C11 | 84.1° | 90.0° |
| C8 | C7 | N10 | H10 | 95.9° | 89.9° |
| N10 | C7 | C8 | O9A | 133.4° | 150.1° |
| N10 | C7 | C8 | O9B | 47.8° | 30.0° |
| C7 | N10 | C11 | H10 | 180.0° | 179.9° |
| C7 | N10 | C11 | O12 | 0.4° | 0.0° |
| C7 | N10 | C11 | C13 | 177.8° | 179.9° |
| H7 | C7 | C8 | O9A | 111.1° | 30.0° |
| H7 | C7 | C8 | O9B | 67.7° | 150.0° |
| H7 | C7 | N10 | C11 | 39.9° | 30.0° |
| H7 | C7 | N10 | H10 | 140.1° | 150.1° |
| O9A | C8 | O9B | HO9 | 1.3° | 0.0° |
| N10 | C11 | O12 | C13 | 178.2° | 179.9° |
| N10 | C11 | C13 | C14 | 78.3° | 180.0° |
| N10 | C11 | C13 | H131 | 156.4° | 59.9° |
| N10 | C11 | C13 | H132 | 47.0° | 60.0° |
| H10 | N10 | C11 | O12 | 179.6° | 179.9° |
| H10 | N10 | C11 | C13 | 2.1° | 0.0° |
| O12 | C11 | C13 | C14 | 103.4° | 0.1° |
| O12 | C11 | C13 | H131 | 21.9° | 120.0° |
| O12 | C11 | C13 | H132 | 131.3° | 120.1° |
| C11 | C13 | C14 | H131 | 125.3° | 120.1° |
| C11 | C13 | C14 | H132 | 125.3° | 119.9° |
| C11 | C13 | H131 | H132 | 114.5° | 119.9° |
| C11 | C13 | C14 | C15 | 124.5° | 89.8° |
| C11 | C13 | C14 | S19 | 57.8° | 90.0° |
| C14 | C13 | H131 | H132 | 114.4° | 120.0° |
| C13 | C14 | C15 | S19 | 177.9° | 179.8° |
| C13 | C14 | C15 | C16 | 172.3° | 179.7° |
| C13 | C14 | C15 | H15 | 7.6° | 0.3° |
| C13 | C14 | S19 | C17 | 173.3° | 180.0° |
| H131 | C13 | C14 | C15 | 0.8° | 30.3° |
| H131 | C13 | C14 | S19 | 176.9° | 149.9° |
| H132 | C13 | C14 | C15 | 110.2° | 150.3° |
| H132 | C13 | C14 | S19 | 67.5° | 30.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 4.4° | 0.6° |
| C14 | C15 | C16 | H16 | 175.6° | 179.7° |
| C15 | C14 | S19 | C17 | 4.5° | 0.2° |
| S19 | C14 | C15 | C16 | 5.5° | 0.4° |
| S19 | C14 | C15 | H15 | 174.5° | 179.9° |
| C14 | S19 | C17 | C16 | 1.7° | 0.1° |
| C14 | S19 | C17 | H17 | 178.3° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | S19 | 1.4° | 0.3° |
| C15 | C16 | C17 | H17 | 178.6° | 179.8° |
| H15 | C15 | C16 | C17 | 175.7° | 180.0° |
| H15 | C15 | C16 | H16 | 4.4° | 0.3° |
| C16 | C17 | S19 | H17 | 180.0° | 179.9° |
| H16 | C16 | C17 | S19 | 178.6° | 180.0° |
| H16 | C16 | C17 | H17 | 1.4° | 0.1° |
