HCG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.54Å | |
| C1 | O19 | sing | 1.36Å | 1.42Å | |
| C1 | O20 | doub | 1.22Å | 1.38Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| C2 | N14 | sing | 1.46Å | 1.48Å | |
| C2 | H2 | sing | 1.10Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3C1 | sing | 1.10Å | 1.12Å | |
| C3 | H3C2 | sing | 1.10Å | 1.12Å | |
| C4 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | H4C1 | sing | 1.10Å | 1.12Å | |
| C4 | H4C2 | sing | 1.10Å | 1.12Å | |
| C7 | C10 | sing | 1.52Å | 1.51Å | |
| C7 | H7C1 | sing | 1.10Å | 1.11Å | |
| C7 | H7C2 | sing | 1.10Å | 1.12Å | |
| C10 | N11 | sing | 1.39Å | 1.31Å | |
| C10 | O15 | doub | 1.23Å | 1.22Å | |
| N11 | C12 | sing | 1.44Å | 1.48Å | |
| N11 | H11 | sing | 1.02Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C16 | sing | 1.53Å | 1.58Å | |
| C12 | H12 | sing | 1.10Å | 1.12Å | |
| C13 | O18 | doub | 1.23Å | 1.25Å | |
| C13 | N29 | sing | 1.39Å | 1.50Å | |
| N14 | H141 | sing | 1.00Å | 1.02Å | |
| N14 | H142 | sing | 1.00Å | 1.02Å | |
| C16 | S17 | sing | 1.82Å | 1.90Å | |
| C16 | H161 | sing | 1.10Å | 1.11Å | |
| C16 | H162 | sing | 1.10Å | 1.11Å | |
| S17 | HS | sing | 1.34Å | 0.95Å | |
| O19 | H19 | sing | 0.98Å | 0.95Å | |
| N29 | C30 | sing | 1.44Å | 1.39Å | |
| N29 | H29 | sing | 1.02Å | 1.02Å | |
| C30 | C31 | sing | 1.48Å | 1.33Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | O42 | doub | 1.20Å | 1.14Å | |
| C31 | O43 | sing | 1.37Å | 1.27Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å | |
| HC1 | C30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 111.3° | 110.5° |
| C2 | C1 | O20 | 117.1° | 126.3° |
| C1 | C2 | C3 | 117.6° | 112.2° |
| C1 | C2 | N14 | 107.2° | 108.2° |
| C1 | C2 | H2 | 105.7° | 107.5° |
| O19 | C1 | O20 | 107.3° | 123.2° |
| C1 | O19 | H19 | 107.3° | 111.9° |
| C3 | C2 | N14 | 114.0° | 111.6° |
| C3 | C2 | H2 | 105.7° | 109.4° |
| C2 | C3 | C4 | 110.3° | 114.5° |
| C2 | C3 | H3C1 | 111.9° | 108.9° |
| C2 | C3 | H3C2 | 111.9° | 109.2° |
| N14 | C2 | H2 | 105.7° | 107.8° |
| C2 | N14 | H141 | 129.8° | 118.0° |
| C2 | N14 | H142 | 129.8° | 118.0° |
| C4 | C3 | H3C1 | 111.9° | 108.9° |
| C4 | C3 | H3C2 | 111.9° | 108.8° |
| C3 | C4 | C7 | 108.0° | 111.1° |
| C3 | C4 | H4C1 | 112.8° | 110.2° |
| C3 | C4 | H4C2 | 112.8° | 110.0° |
| H3C1 | C3 | H3C2 | 98.5° | 106.2° |
| C7 | C4 | H4C1 | 112.7° | 109.3° |
| C7 | C4 | H4C2 | 112.8° | 109.3° |
| C4 | C7 | C10 | 114.4° | 112.5° |
| C4 | C7 | H7C1 | 110.4° | 110.0° |
| C4 | C7 | H7C2 | 110.4° | 110.0° |
| H4C1 | C4 | H4C2 | 97.7° | 106.8° |
| C10 | C7 | H7C1 | 110.4° | 108.2° |
| C10 | C7 | H7C2 | 110.4° | 108.2° |
| C7 | C10 | N11 | 119.7° | 111.7° |
| C7 | C10 | O15 | 119.7° | 123.4° |
| H7C1 | C7 | H7C2 | 99.9° | 107.9° |
| N11 | C10 | O15 | 120.6° | 124.9° |
| C10 | N11 | C12 | 114.5° | 122.1° |
| C10 | N11 | H11 | 122.8° | 119.6° |
| C12 | N11 | H11 | 122.8° | 118.3° |
| N11 | C12 | C13 | 114.7° | 108.9° |
| N11 | C12 | C16 | 99.4° | 112.4° |
| N11 | C12 | H12 | 112.8° | 105.6° |
| C13 | C12 | C16 | 103.0° | 113.4° |
| C13 | C12 | H12 | 112.9° | 107.5° |
| C12 | C13 | O18 | 105.4° | 123.0° |
| C12 | C13 | N29 | 113.7° | 112.2° |
| C16 | C12 | H12 | 112.9° | 108.7° |
| C12 | C16 | S17 | 117.5° | 113.7° |
| C12 | C16 | H161 | 109.3° | 110.5° |
| C12 | C16 | H162 | 109.3° | 109.9° |
| O18 | C13 | N29 | 134.4° | 124.7° |
| C13 | N29 | C30 | 114.3° | 122.6° |
| C13 | N29 | H29 | 122.8° | 119.5° |
| H141 | N14 | H142 | 77.7° | 122.7° |
| S17 | C16 | H161 | 109.3° | 107.4° |
| S17 | C16 | H162 | 109.3° | 107.4° |
| C16 | S17 | HS | 117.5° | 95.8° |
| H161 | C16 | H162 | 100.8° | 107.6° |
| C30 | N29 | H29 | 122.9° | 117.8° |
| N29 | C30 | C31 | 138.5° | 109.4° |
| N29 | C30 | H30 | 110.8° | 107.8° |
| N29 | C30 | HC1 | 69.3° | 107.8° |
| C31 | C30 | H30 | 110.8° | 111.1° |
| C30 | C31 | O42 | 107.0° | 119.3° |
| C30 | C31 | O43 | 129.3° | 119.2° |
| C31 | C30 | HC1 | 69.2° | 111.9° |
| H30 | C30 | HC1 | 179.9° | 108.6° |
| O42 | C31 | O43 | 123.6° | 121.5° |
| C31 | O43 | H43 | 129.3° | 105.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 129.4° | 179.2° |
| C1 | C2 | C3 | N14 | 126.8° | 121.6° |
| C1 | C2 | C3 | H2 | 117.6° | 119.2° |
| C1 | C2 | N14 | H2 | 112.4° | 116.0° |
| C1 | C2 | C3 | C4 | 169.2° | 57.8° |
| C1 | C2 | C3 | H3C1 | 65.5° | 180.0° |
| C1 | C2 | C3 | H3C2 | 43.9° | 64.4° |
| C1 | C2 | N14 | H141 | 142.1° | 32.9° |
| C1 | C2 | N14 | H142 | 32.6° | 133.8° |
| C2 | C1 | O19 | H19 | 50.6° | 179.3° |
| O19 | C1 | C2 | C3 | 100.1° | 61.1° |
| O19 | C1 | C2 | N14 | 29.8° | 175.4° |
| O19 | C1 | C2 | H2 | 142.2° | 59.2° |
| O20 | C1 | C2 | C3 | 23.9° | 119.7° |
| O20 | C1 | C2 | N14 | 153.8° | 3.8° |
| O20 | C1 | C2 | H2 | 93.7° | 120.0° |
| O20 | C1 | O19 | H19 | 180.0° | 0.0° |
| C3 | C2 | N14 | H2 | 115.6° | 120.1° |
| C2 | C3 | C4 | H3C1 | 125.3° | 122.2° |
| C2 | C3 | C4 | H3C2 | 125.3° | 122.5° |
| C2 | C3 | H3C1 | H3C2 | 117.8° | 117.5° |
| C2 | C3 | C4 | C7 | 178.3° | 177.8° |
| C2 | C3 | C4 | H4C1 | 56.4° | 60.9° |
| C2 | C3 | C4 | H4C2 | 53.0° | 56.6° |
| C3 | C2 | N14 | H141 | 10.2° | 90.9° |
| C3 | C2 | N14 | H142 | 99.3° | 102.4° |
| N14 | C2 | C3 | C4 | 64.0° | 63.8° |
| N14 | C2 | C3 | H3C1 | 61.3° | 58.4° |
| N14 | C2 | C3 | H3C2 | 170.7° | 174.0° |
| C2 | N14 | H141 | H142 | 132.2° | 166.0° |
| H2 | C2 | C3 | C4 | 51.6° | 177.0° |
| H2 | C2 | C3 | H3C1 | 176.9° | 60.8° |
| H2 | C2 | C3 | H3C2 | 73.7° | 54.8° |
| H2 | C2 | N14 | H141 | 105.4° | 149.0° |
| H2 | C2 | N14 | H142 | 145.0° | 17.7° |
| C4 | C3 | H3C1 | H3C2 | 117.8° | 117.0° |
| C3 | C4 | C7 | H4C1 | 125.3° | 121.8° |
| C3 | C4 | C7 | H4C2 | 125.3° | 121.6° |
| C3 | C4 | H4C1 | H4C2 | 118.7° | 119.5° |
| C3 | C4 | C7 | C10 | 177.1° | 178.2° |
| C3 | C4 | C7 | H7C1 | 51.8° | 57.6° |
| C3 | C4 | C7 | H7C2 | 57.7° | 61.2° |
| H3C1 | C3 | C4 | C7 | 53.0° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 178.3° | 61.3° |
| H3C1 | C3 | C4 | H4C2 | 72.3° | 178.8° |
| H3C2 | C3 | C4 | C7 | 56.4° | 55.4° |
| H3C2 | C3 | C4 | H4C1 | 68.8° | 176.6° |
| H3C2 | C3 | C4 | H4C2 | 178.3° | 65.8° |
| C7 | C4 | H4C1 | H4C2 | 118.7° | 118.1° |
| C4 | C7 | C10 | H7C1 | 125.3° | 121.7° |
| C4 | C7 | C10 | H7C2 | 125.2° | 121.7° |
| C4 | C7 | H7C1 | H7C2 | 116.2° | 120.0° |
| C4 | C7 | C10 | N11 | 116.3° | 180.0° |
| C4 | C7 | C10 | O15 | 64.2° | 0.1° |
| H4C1 | C4 | C7 | C10 | 57.7° | 60.0° |
| H4C1 | C4 | C7 | H7C1 | 177.1° | 179.4° |
| H4C1 | C4 | C7 | H7C2 | 67.6° | 60.6° |
| H4C2 | C4 | C7 | C10 | 51.8° | 56.5° |
| H4C2 | C4 | C7 | H7C1 | 73.5° | 64.1° |
| H4C2 | C4 | C7 | H7C2 | 177.1° | 177.2° |
| C10 | C7 | H7C1 | H7C2 | 116.3° | 116.8° |
| C7 | C10 | N11 | O15 | 179.5° | 179.9° |
| C7 | C10 | N11 | C12 | 172.2° | 180.0° |
| C7 | C10 | N11 | H11 | 7.8° | 0.7° |
| H7C1 | C7 | C10 | N11 | 118.4° | 58.3° |
| H7C1 | C7 | C10 | O15 | 61.1° | 121.6° |
| H7C2 | C7 | C10 | N11 | 8.9° | 58.3° |
| H7C2 | C7 | C10 | O15 | 170.6° | 121.8° |
| C10 | N11 | C12 | H11 | 180.0° | 179.3° |
| C10 | N11 | C12 | C13 | 106.9° | 145.2° |
| C10 | N11 | C12 | C16 | 144.1° | 88.3° |
| C10 | N11 | C12 | H12 | 24.3° | 30.0° |
| O15 | C10 | N11 | C12 | 7.3° | 0.0° |
| O15 | C10 | N11 | H11 | 172.7° | 179.3° |
| N11 | C12 | C13 | C16 | 106.9° | 125.9° |
| N11 | C12 | C13 | H12 | 131.1° | 114.0° |
| N11 | C12 | C16 | H12 | 119.8° | 116.5° |
| N11 | C12 | C13 | O18 | 39.2° | 6.1° |
| N11 | C12 | C13 | N29 | 164.9° | 175.1° |
| N11 | C12 | C16 | S17 | 39.1° | 63.1° |
| N11 | C12 | C16 | H161 | 86.2° | 176.0° |
| N11 | C12 | C16 | H162 | 164.3° | 57.4° |
| H11 | N11 | C12 | C13 | 73.1° | 35.4° |
| H11 | N11 | C12 | C16 | 35.9° | 91.0° |
| H11 | N11 | C12 | H12 | 155.7° | 150.7° |
| C13 | C12 | C16 | H12 | 122.0° | 119.5° |
| C12 | C13 | O18 | N29 | 148.5° | 178.7° |
| C13 | C12 | C16 | S17 | 79.1° | 60.9° |
| C13 | C12 | C16 | H161 | 155.6° | 60.0° |
| C13 | C12 | C16 | H162 | 46.1° | 178.6° |
| C12 | C13 | N29 | C30 | 159.3° | 178.9° |
| C12 | C13 | N29 | H29 | 20.7° | 4.0° |
| C16 | C12 | C13 | O18 | 67.7° | 119.8° |
| C16 | C12 | C13 | N29 | 88.3° | 59.0° |
| C12 | C16 | S17 | H161 | 125.3° | 122.7° |
| C12 | C16 | S17 | H162 | 125.3° | 121.9° |
| C12 | C16 | H161 | H162 | 115.1° | 120.0° |
| C12 | C16 | S17 | HS | 180.0° | 132.5° |
| H12 | C12 | C13 | O18 | 170.3° | 120.0° |
| H12 | C12 | C13 | N29 | 33.7° | 61.1° |
| H12 | C12 | C16 | S17 | 158.9° | 179.6° |
| H12 | C12 | C16 | H161 | 33.6° | 59.5° |
| H12 | C12 | C16 | H162 | 75.9° | 59.1° |
| O18 | C13 | N29 | C30 | 12.7° | 0.0° |
| O18 | C13 | N29 | H29 | 167.3° | 177.1° |
| C13 | N29 | C30 | H29 | 180.0° | 177.1° |
| C13 | N29 | C30 | C31 | 38.4° | 89.1° |
| C13 | N29 | C30 | H30 | 141.6° | 149.9° |
| C13 | N29 | C30 | HC1 | 38.5° | 32.9° |
| S17 | C16 | H161 | H162 | 115.1° | 115.4° |
| H161 | C16 | S17 | HS | 54.7° | 9.8° |
| H162 | C16 | S17 | HS | 54.7° | 105.7° |
| N29 | C30 | C31 | H30 | 180.0° | 119.0° |
| N29 | C30 | C31 | HC1 | 0.1° | 119.4° |
| N29 | C30 | H30 | HC1 | 98.5° | 116.6° |
| N29 | C30 | C31 | O42 | 5.0° | 180.0° |
| N29 | C30 | C31 | O43 | 177.0° | 2.5° |
| H29 | N29 | C30 | C31 | 141.6° | 93.8° |
| H29 | N29 | C30 | H30 | 38.4° | 27.2° |
| H29 | N29 | C30 | HC1 | 141.5° | 144.3° |
| C31 | C30 | H30 | HC1 | 81.6° | 123.5° |
| C30 | C31 | O42 | O43 | 178.1° | 177.4° |
| C30 | C31 | O43 | H43 | 180.0° | 177.3° |
| H30 | C30 | C31 | O42 | 175.1° | 61.0° |
| H30 | C30 | C31 | O43 | 2.9° | 116.4° |
| O42 | C31 | O43 | H43 | 2.3° | 0.1° |
| O42 | C31 | C30 | HC1 | 4.9° | 60.6° |
| O43 | C31 | C30 | HC1 | 177.1° | 122.0° |
