YCG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | sing | 1.53Å | 1.51Å | |
| O22 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | C10 | sing | 1.48Å | 1.48Å | |
| C13 | N21 | sing | 1.35Å | 1.37Å | |
| C6 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | N21 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | sing | 1.54Å | 1.50Å | |
| C10 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| N21 | N20 | sing | 1.39Å | 1.33Å | |
| C5 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| N19 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.50Å | |
| N20 | C12 | doub | 1.29Å | 1.29Å | |
| C12 | C9 | sing | 1.47Å | 1.47Å | |
| C16 | C11 | sing | 1.51Å | 1.50Å | |
| C9 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | C18 | 110.4° | 110.5° |
| C17 | C15 | N21 | 112.5° | 110.6° |
| C17 | C15 | C14 | 110.0° | 110.7° |
| C15 | C17 | H6 | 109.5° | 109.4° |
| C15 | C17 | H7 | 109.4° | 109.4° |
| C15 | C17 | H8 | 109.5° | 109.4° |
| O22 | C13 | C10 | 116.5° | 120.0° |
| O22 | C13 | N21 | 123.6° | 120.0° |
| C10 | C13 | N21 | 119.9° | 120.0° |
| C13 | C10 | C6 | 121.3° | 120.9° |
| C13 | C10 | C5 | 118.7° | 120.9° |
| C13 | N21 | C15 | 124.6° | 125.6° |
| C13 | N21 | N20 | 121.2° | 125.6° |
| C10 | C6 | C8 | 116.7° | 119.0° |
| C6 | C10 | C5 | 120.0° | 118.2° |
| C10 | C6 | H3 | 121.7° | 120.5° |
| C6 | C8 | N19 | 125.9° | 120.9° |
| C8 | C6 | H3 | 121.6° | 120.5° |
| C6 | C8 | H5 | 117.0° | 119.6° |
| C18 | C15 | N21 | 112.1° | 110.6° |
| C18 | C15 | C14 | 108.4° | 110.6° |
| C15 | C18 | H17 | 109.5° | 109.5° |
| C15 | C18 | H18 | 109.5° | 109.5° |
| C15 | C18 | H19 | 109.5° | 109.4° |
| N21 | C15 | C14 | 103.1° | 103.6° |
| C15 | N21 | N20 | 114.0° | 108.8° |
| C15 | C14 | C12 | 99.7° | 104.0° |
| C15 | C14 | H12 | 111.8° | 110.5° |
| C15 | C14 | H13 | 111.8° | 110.5° |
| C10 | C5 | C7 | 118.1° | 119.0° |
| C10 | C5 | H2 | 121.0° | 120.5° |
| C8 | N19 | C7 | 114.5° | 122.1° |
| N19 | C8 | H5 | 117.0° | 119.5° |
| N21 | N20 | C12 | 106.5° | 114.2° |
| C5 | C7 | N19 | 124.8° | 120.9° |
| C7 | C5 | H2 | 121.0° | 120.6° |
| C5 | C7 | H4 | 117.6° | 119.5° |
| N19 | C7 | H4 | 117.6° | 119.6° |
| C14 | C12 | N20 | 115.8° | 109.5° |
| C14 | C12 | C9 | 122.3° | 125.3° |
| C12 | C14 | H12 | 111.9° | 110.6° |
| C12 | C14 | H13 | 111.9° | 110.5° |
| N20 | C12 | C9 | 121.8° | 125.3° |
| C12 | C9 | C11 | 123.5° | 120.2° |
| C12 | C9 | C3 | 116.1° | 120.1° |
| C16 | C11 | C9 | 122.8° | 120.1° |
| C16 | C11 | C4 | 117.7° | 120.0° |
| C11 | C16 | H14 | 109.5° | 109.5° |
| C11 | C16 | H15 | 109.5° | 109.5° |
| C11 | C16 | H16 | 109.5° | 109.4° |
| C11 | C9 | C3 | 120.4° | 119.7° |
| C9 | C11 | C4 | 119.5° | 119.9° |
| C9 | C3 | C1 | 120.0° | 119.8° |
| C9 | C3 | H11 | 120.0° | 120.1° |
| C11 | C4 | C2 | 120.0° | 120.1° |
| C11 | C4 | H1 | 120.0° | 120.0° |
| C3 | C1 | C2 | 119.7° | 120.2° |
| C3 | C1 | H9 | 120.1° | 119.9° |
| C1 | C3 | H11 | 120.0° | 120.1° |
| C4 | C2 | C1 | 120.3° | 120.3° |
| C2 | C4 | H1 | 120.0° | 119.9° |
| C4 | C2 | H10 | 119.9° | 119.8° |
| C2 | C1 | H9 | 120.1° | 119.9° |
| C1 | C2 | H10 | 119.8° | 119.9° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 110.6° |
| H14 | C16 | H15 | 109.5° | 109.6° |
| H14 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | N21 | C13 | 65.8° | 61.3° |
| C17 | C15 | C18 | N21 | 126.3° | 122.8° |
| C17 | C15 | C18 | C14 | 120.6° | 123.0° |
| C17 | C15 | N21 | C14 | 118.4° | 118.7° |
| C17 | C15 | N21 | N20 | 109.3° | 118.7° |
| C17 | C15 | C14 | C12 | 111.9° | 118.6° |
| C15 | C17 | H6 | H7 | 120.0° | 120.0° |
| C15 | C17 | H6 | H8 | 120.0° | 119.9° |
| C15 | C17 | H7 | H8 | 120.0° | 120.0° |
| C17 | C15 | C14 | H12 | 129.7° | 122.8° |
| C17 | C15 | C14 | H13 | 6.5° | 0.0° |
| C17 | C15 | C18 | H17 | 180.0° | 61.4° |
| C17 | C15 | C18 | H18 | 60.0° | 58.7° |
| C17 | C15 | C18 | H19 | 60.0° | 178.6° |
| O22 | C13 | C10 | N21 | 178.8° | 180.0° |
| O22 | C13 | C10 | C6 | 120.5° | 5.9° |
| O22 | C13 | N21 | C15 | 6.1° | 5.0° |
| O22 | C13 | C10 | C5 | 56.7° | 174.1° |
| O22 | C13 | N21 | N20 | 179.1° | 175.0° |
| C13 | C10 | C6 | C5 | 177.1° | 179.9° |
| C13 | C10 | C6 | C8 | 178.4° | 179.5° |
| C10 | C13 | N21 | C15 | 172.7° | 175.0° |
| C10 | C13 | N21 | N20 | 2.2° | 5.0° |
| C13 | C10 | C5 | C7 | 178.0° | 180.0° |
| C13 | C10 | C5 | H2 | 2.0° | 0.3° |
| C13 | C10 | C6 | H3 | 1.6° | 0.1° |
| N21 | C13 | C10 | C6 | 58.4° | 174.1° |
| C13 | N21 | C15 | C18 | 59.3° | 61.5° |
| C13 | N21 | C15 | N20 | 175.2° | 180.0° |
| C13 | N21 | C15 | C14 | 175.7° | 180.0° |
| N21 | C13 | C10 | C5 | 124.5° | 6.0° |
| C13 | N21 | N20 | C12 | 179.3° | 180.0° |
| C10 | C6 | C8 | H3 | 180.0° | 179.6° |
| C10 | C6 | C8 | N19 | 1.1° | 0.7° |
| C6 | C10 | C5 | C7 | 0.8° | 0.1° |
| C6 | C10 | C5 | H2 | 179.2° | 179.8° |
| C10 | C6 | C8 | H5 | 178.9° | 179.9° |
| C8 | C6 | C10 | C5 | 1.3° | 0.4° |
| C6 | C8 | N19 | H5 | 180.0° | 179.3° |
| C6 | C8 | N19 | C7 | 0.2° | 0.4° |
| C18 | C15 | N21 | C14 | 116.4° | 118.5° |
| C18 | C15 | N21 | N20 | 125.6° | 118.6° |
| C18 | C15 | C14 | C12 | 127.2° | 118.6° |
| C18 | C15 | C17 | H6 | 180.0° | 59.3° |
| C18 | C15 | C17 | H7 | 60.0° | 179.3° |
| C18 | C15 | C17 | H8 | 60.0° | 60.7° |
| C18 | C15 | C14 | H12 | 8.8° | 0.1° |
| C18 | C15 | C14 | H13 | 114.4° | 122.8° |
| C15 | C18 | H17 | H18 | 120.0° | 120.1° |
| C15 | C18 | H17 | H19 | 120.0° | 120.0° |
| C15 | C18 | H18 | H19 | 120.0° | 119.9° |
| N21 | C15 | C14 | C12 | 8.2° | 0.0° |
| C15 | N21 | N20 | C12 | 5.4° | 0.0° |
| N21 | C15 | C17 | H6 | 54.0° | 63.5° |
| N21 | C15 | C17 | H7 | 174.0° | 56.5° |
| N21 | C15 | C17 | H8 | 66.0° | 176.5° |
| N21 | C15 | C14 | H12 | 110.1° | 118.6° |
| N21 | C15 | C14 | H13 | 126.7° | 118.6° |
| N21 | C15 | C18 | H17 | 53.7° | 61.4° |
| N21 | C15 | C18 | H18 | 66.3° | 178.5° |
| N21 | C15 | C18 | H19 | 173.8° | 58.6° |
| C14 | C15 | N21 | N20 | 9.1° | 0.0° |
| C15 | C14 | C12 | H12 | 118.4° | 118.6° |
| C15 | C14 | C12 | H13 | 118.4° | 118.6° |
| C15 | C14 | C12 | N20 | 6.3° | 0.0° |
| C15 | C14 | C12 | C9 | 176.3° | 180.0° |
| C14 | C15 | C17 | H6 | 60.4° | 177.8° |
| C14 | C15 | C17 | H7 | 59.6° | 57.8° |
| C14 | C15 | C17 | H8 | 179.6° | 62.3° |
| C15 | C14 | H12 | H13 | 124.5° | 122.7° |
| C14 | C15 | C18 | H17 | 59.5° | 175.6° |
| C14 | C15 | C18 | H18 | 179.5° | 64.3° |
| C14 | C15 | C18 | H19 | 60.6° | 55.6° |
| C10 | C5 | C7 | H2 | 180.0° | 179.7° |
| C10 | C5 | C7 | N19 | 0.2° | 0.3° |
| C5 | C10 | C6 | H3 | 178.7° | 180.0° |
| C10 | C5 | C7 | H4 | 179.8° | 179.8° |
| C8 | N19 | C7 | C5 | 0.4° | 0.1° |
| N19 | C8 | C6 | H3 | 179.0° | 179.7° |
| C8 | N19 | C7 | H4 | 179.6° | 180.0° |
| N21 | N20 | C12 | C14 | 1.0° | 0.0° |
| N21 | N20 | C12 | C9 | 178.4° | 180.0° |
| C5 | C7 | N19 | H4 | 180.0° | 179.9° |
| N19 | C7 | C5 | H2 | 179.9° | 180.0° |
| C7 | N19 | C8 | H5 | 179.8° | 179.7° |
| C14 | C12 | N20 | C9 | 177.4° | 180.0° |
| C14 | C12 | C9 | C11 | 142.3° | 66.0° |
| C14 | C12 | C9 | C3 | 37.9° | 114.5° |
| C12 | C14 | H12 | H13 | 124.6° | 122.7° |
| N20 | C12 | C9 | C11 | 40.5° | 113.9° |
| N20 | C12 | C9 | C3 | 139.3° | 65.6° |
| N20 | C12 | C14 | H12 | 112.1° | 118.6° |
| N20 | C12 | C14 | H13 | 124.7° | 118.6° |
| C12 | C9 | C11 | C16 | 0.6° | 0.0° |
| C12 | C9 | C11 | C3 | 179.8° | 179.5° |
| C12 | C9 | C11 | C4 | 179.5° | 180.0° |
| C12 | C9 | C3 | C1 | 179.8° | 179.7° |
| C12 | C9 | C3 | H11 | 0.1° | 0.1° |
| C9 | C12 | C14 | H12 | 65.3° | 61.4° |
| C9 | C12 | C14 | H13 | 58.0° | 61.4° |
| C16 | C11 | C9 | C4 | 180.0° | 179.9° |
| C16 | C11 | C9 | C3 | 179.7° | 179.5° |
| C16 | C11 | C4 | C2 | 179.5° | 180.0° |
| C16 | C11 | C4 | H1 | 0.5° | 0.2° |
| C11 | C16 | H14 | H15 | 120.0° | 120.0° |
| C11 | C16 | H14 | H16 | 120.0° | 119.9° |
| C11 | C16 | H15 | H16 | 120.0° | 119.9° |
| C11 | C9 | C3 | C1 | 0.0° | 0.8° |
| C9 | C11 | C4 | C2 | 0.5° | 0.0° |
| C9 | C11 | C4 | H1 | 179.5° | 179.8° |
| C11 | C9 | C3 | H11 | 179.9° | 179.6° |
| C9 | C11 | C16 | H14 | 90.0° | 84.8° |
| C9 | C11 | C16 | H15 | 150.0° | 155.1° |
| C9 | C11 | C16 | H16 | 30.0° | 35.2° |
| C3 | C9 | C11 | C4 | 0.3° | 0.6° |
| C9 | C3 | C1 | H11 | 180.0° | 179.6° |
| C9 | C3 | C1 | C2 | 0.2° | 0.5° |
| C9 | C3 | C1 | H9 | 179.8° | 179.5° |
| C11 | C4 | C2 | H1 | 180.0° | 179.8° |
| C11 | C4 | C2 | C1 | 0.3° | 0.3° |
| C11 | C4 | C2 | H10 | 179.6° | 179.8° |
| C4 | C11 | C16 | H14 | 90.0° | 95.1° |
| C4 | C11 | C16 | H15 | 30.0° | 25.0° |
| C4 | C11 | C16 | H16 | 150.0° | 144.9° |
| C3 | C1 | C2 | C4 | 0.0° | 0.1° |
| C3 | C1 | C2 | H9 | 180.0° | 180.0° |
| C3 | C1 | C2 | H10 | 180.0° | 180.0° |
| C4 | C2 | C1 | H10 | 180.0° | 179.9° |
| C4 | C2 | C1 | H9 | 180.0° | 180.0° |
| C1 | C2 | C4 | H1 | 179.7° | 179.9° |
| C2 | C1 | C3 | H11 | 179.8° | 179.9° |
| H1 | C4 | C2 | H10 | 0.4° | 0.0° |
| H2 | C5 | C7 | H4 | 0.1° | 0.1° |
| H3 | C6 | C8 | H5 | 1.1° | 0.5° |
| H6 | C17 | H7 | H8 | 120.0° | 120.1° |
| H9 | C1 | C2 | H10 | 0.0° | 0.0° |
| H9 | C1 | C3 | H11 | 0.2° | 0.1° |
| H14 | C16 | H15 | H16 | 120.0° | 120.1° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
