COL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.82Å | 1.79Å | |
| S1 | C6 | sing | 1.82Å | 1.84Å | |
| C2 | C3 | sing | 1.50Å | 1.48Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22A | sing | 1.09Å | 1.11Å | |
| C3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | S13 | sing | 1.78Å | 1.73Å | Aromatic |
| C4 | C5 | sing | 1.52Å | 1.49Å | |
| C4 | C15 | sing | 1.46Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.52Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| S13 | C14 | sing | 1.73Å | 1.67Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.32Å | Aromatic |
| C14 | N19 | sing | 1.38Å | 1.45Å | |
| C15 | C16 | sing | 1.46Å | 1.54Å | |
| C16 | O17 | sing | 1.35Å | 1.20Å | |
| C16 | O18 | doub | 1.22Å | 1.27Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| N19 | C20 | sing | 1.35Å | 1.34Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.49Å | 1.52Å | |
| C20 | O24 | doub | 1.21Å | 1.24Å | |
| C21 | O22 | sing | 1.35Å | 1.37Å | |
| C21 | O23 | doub | 1.21Å | 1.19Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 102.6° | 98.6° |
| S1 | C2 | C3 | 107.3° | 109.0° |
| S1 | C2 | H21 | 113.0° | 109.5° |
| S1 | C2 | H22A | 113.0° | 109.6° |
| S1 | C6 | C5 | 113.6° | 109.2° |
| S1 | C6 | H61 | 110.7° | 109.5° |
| S1 | C6 | H62 | 110.8° | 109.5° |
| C3 | C2 | H21 | 113.0° | 109.6° |
| C3 | C2 | H22A | 113.0° | 109.6° |
| C2 | C3 | C4 | 131.3° | 129.7° |
| C2 | C3 | S13 | 115.9° | 125.4° |
| H21 | C2 | H22A | 97.5° | 109.6° |
| C4 | C3 | S13 | 112.0° | 105.0° |
| C3 | C4 | C5 | 130.5° | 124.4° |
| C3 | C4 | C15 | 111.9° | 114.8° |
| C3 | S13 | C14 | 89.6° | 99.3° |
| C5 | C4 | C15 | 117.4° | 120.8° |
| C4 | C5 | C6 | 102.7° | 111.2° |
| C4 | C5 | H51 | 114.8° | 109.1° |
| C4 | C5 | H52 | 114.8° | 109.2° |
| C4 | C15 | C14 | 108.8° | 117.8° |
| C4 | C15 | C16 | 130.2° | 121.1° |
| C6 | C5 | H51 | 114.8° | 109.1° |
| C6 | C5 | H52 | 114.8° | 109.1° |
| C5 | C6 | H61 | 110.7° | 109.5° |
| C5 | C6 | H62 | 110.7° | 109.5° |
| H51 | C5 | H52 | 95.6° | 109.1° |
| H61 | C6 | H62 | 99.6° | 109.5° |
| S13 | C14 | C15 | 117.6° | 103.0° |
| S13 | C14 | N19 | 121.8° | 128.5° |
| C15 | C14 | N19 | 120.4° | 128.5° |
| C14 | C15 | C16 | 120.9° | 121.1° |
| C14 | N19 | C20 | 122.8° | 120.0° |
| C14 | N19 | H19 | 122.7° | 120.0° |
| C15 | C16 | O17 | 125.3° | 120.1° |
| C15 | C16 | O18 | 113.4° | 120.0° |
| O17 | C16 | O18 | 121.3° | 120.0° |
| C16 | O17 | H17 | 125.3° | 120.0° |
| C20 | N19 | H19 | 114.5° | 120.0° |
| N19 | C20 | C21 | 110.0° | 120.0° |
| N19 | C20 | O24 | 124.9° | 120.0° |
| C21 | C20 | O24 | 123.8° | 120.0° |
| C20 | C21 | O22 | 114.0° | 120.0° |
| C20 | C21 | O23 | 127.5° | 120.0° |
| O22 | C21 | O23 | 117.7° | 120.0° |
| C21 | O22 | H22 | 114.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 125.2° | 119.8° |
| S1 | C2 | C3 | H22A | 125.3° | 119.9° |
| S1 | C2 | H21 | H22A | 119.0° | 120.2° |
| S1 | C2 | C3 | C4 | 2.3° | 18.1° |
| S1 | C2 | C3 | S13 | 171.1° | 162.2° |
| C2 | S1 | C6 | C5 | 63.9° | 67.4° |
| C2 | S1 | C6 | H61 | 170.8° | 52.5° |
| C2 | S1 | C6 | H62 | 61.4° | 172.7° |
| C6 | S1 | C2 | C3 | 29.4° | 45.6° |
| C6 | S1 | C2 | H21 | 95.8° | 74.3° |
| C6 | S1 | C2 | H22A | 154.6° | 165.5° |
| S1 | C6 | C5 | C4 | 55.8° | 55.7° |
| S1 | C6 | C5 | H61 | 125.3° | 119.9° |
| S1 | C6 | C5 | H62 | 125.3° | 119.9° |
| S1 | C6 | C5 | H51 | 178.9° | 176.2° |
| S1 | C6 | C5 | H52 | 69.5° | 64.8° |
| S1 | C6 | H61 | H62 | 116.6° | 120.2° |
| C3 | C2 | H21 | H22A | 119.0° | 120.3° |
| C2 | C3 | C4 | S13 | 169.2° | 179.8° |
| C2 | C3 | C4 | C5 | 12.2° | 0.3° |
| C2 | C3 | C4 | C15 | 171.9° | 180.0° |
| C2 | C3 | S13 | C14 | 173.8° | 179.8° |
| H21 | C2 | C3 | C4 | 127.5° | 101.8° |
| H21 | C2 | C3 | S13 | 63.7° | 78.0° |
| H22A | C2 | C3 | C4 | 123.0° | 137.9° |
| H22A | C2 | C3 | S13 | 45.8° | 42.3° |
| C3 | C4 | C5 | C15 | 175.8° | 179.7° |
| C3 | C4 | C5 | C6 | 19.8° | 20.4° |
| C3 | C4 | C5 | H51 | 145.1° | 140.8° |
| C3 | C4 | C5 | H52 | 105.5° | 100.1° |
| C4 | C3 | S13 | C14 | 2.8° | 0.0° |
| C3 | C4 | C15 | C14 | 1.0° | 0.4° |
| C3 | C4 | C15 | C16 | 178.2° | 179.9° |
| S13 | C3 | C4 | C5 | 178.7° | 179.9° |
| S13 | C3 | C4 | C15 | 2.7° | 0.2° |
| C3 | S13 | C14 | C15 | 2.4° | 0.2° |
| C3 | S13 | C14 | N19 | 176.8° | 180.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.4° |
| C4 | C5 | C6 | H52 | 125.3° | 120.5° |
| C4 | C5 | H51 | H52 | 120.7° | 119.2° |
| C4 | C5 | C6 | H61 | 179.0° | 64.2° |
| C4 | C5 | C6 | H62 | 69.5° | 175.6° |
| C5 | C4 | C15 | C14 | 177.6° | 179.9° |
| C5 | C4 | C15 | C16 | 5.3° | 0.2° |
| C15 | C4 | C5 | C6 | 155.9° | 159.9° |
| C15 | C4 | C5 | H51 | 30.7° | 39.5° |
| C15 | C4 | C5 | H52 | 78.8° | 79.6° |
| C4 | C15 | C14 | S13 | 1.2° | 0.3° |
| C4 | C15 | C14 | C16 | 177.4° | 179.8° |
| C4 | C15 | C14 | N19 | 175.8° | 179.8° |
| C4 | C15 | C16 | O17 | 163.6° | 90.0° |
| C4 | C15 | C16 | O18 | 17.8° | 90.0° |
| C6 | C5 | H51 | H52 | 120.6° | 119.1° |
| C5 | C6 | H61 | H62 | 116.5° | 120.1° |
| H51 | C5 | C6 | H61 | 53.7° | 56.2° |
| H51 | C5 | C6 | H62 | 55.8° | 63.9° |
| H52 | C5 | C6 | H61 | 55.7° | 175.3° |
| H52 | C5 | C6 | H62 | 165.2° | 55.2° |
| S13 | C14 | C15 | N19 | 174.6° | 179.9° |
| S13 | C14 | C15 | C16 | 176.2° | 179.9° |
| S13 | C14 | N19 | C20 | 5.6° | 0.2° |
| S13 | C14 | N19 | H19 | 174.4° | 179.9° |
| C14 | C15 | C16 | O17 | 19.5° | 89.8° |
| C14 | C15 | C16 | O18 | 159.0° | 90.2° |
| C15 | C14 | N19 | C20 | 168.8° | 179.7° |
| C15 | C14 | N19 | H19 | 11.2° | 0.1° |
| N19 | C14 | C15 | C16 | 1.6° | 0.1° |
| C14 | N19 | C20 | H19 | 180.0° | 179.8° |
| C14 | N19 | C20 | C21 | 174.8° | 180.0° |
| C14 | N19 | C20 | O24 | 17.9° | 0.2° |
| C15 | C16 | O17 | O18 | 178.5° | 180.0° |
| C15 | C16 | O17 | H17 | 180.0° | 179.9° |
| O18 | C16 | O17 | H17 | 1.6° | 0.1° |
| N19 | C20 | C21 | O24 | 167.4° | 179.8° |
| N19 | C20 | C21 | O22 | 37.1° | 179.9° |
| N19 | C20 | C21 | O23 | 153.7° | 0.2° |
| H19 | N19 | C20 | C21 | 5.2° | 0.2° |
| H19 | N19 | C20 | O24 | 162.1° | 180.0° |
| C20 | C21 | O22 | O23 | 170.3° | 179.9° |
| C20 | C21 | O22 | H22 | 180.0° | 179.9° |
| O24 | C20 | C21 | O22 | 130.3° | 0.1° |
| O24 | C20 | C21 | O23 | 38.9° | 180.0° |
| O23 | C21 | O22 | H22 | 9.7° | 0.1° |
