YCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C9 | doub | 1.30Å | 1.32Å | Aromatic |
| N | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| O1 | C13 | doub | 1.21Å | 1.21Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | O2 | sing | 1.36Å | 1.38Å | |
| C14 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C15 | sing | 1.43Å | 1.43Å | |
| C1 | O | sing | 1.36Å | 1.37Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C16 | O3 | doub | 1.21Å | 1.22Å | |
| C16 | N2 | sing | 1.35Å | 1.34Å | |
| C18 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C17 | sing | 1.46Å | 1.46Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | 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 | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C9 | 106.2° | 109.7° |
| N1 | N | C8 | 111.5° | 108.0° |
| N1 | N | H1 | 124.3° | 126.0° |
| N1 | C9 | C10 | 111.5° | 108.6° |
| N1 | C9 | H3 | 124.2° | 125.7° |
| N | C8 | C10 | 106.5° | 106.6° |
| N | C8 | C7 | 131.6° | 133.6° |
| C8 | N | H1 | 124.2° | 126.0° |
| C9 | C10 | C8 | 104.2° | 107.0° |
| C9 | C10 | C4 | 137.2° | 133.5° |
| C10 | C9 | H3 | 124.2° | 125.7° |
| C10 | C8 | C7 | 121.9° | 119.8° |
| C8 | C10 | C4 | 118.6° | 119.4° |
| C8 | C7 | C6 | 118.6° | 120.1° |
| C8 | C7 | H2 | 120.7° | 120.0° |
| C10 | C4 | C3 | 122.2° | 120.2° |
| C10 | C4 | C5 | 118.9° | 119.5° |
| O1 | C13 | C12 | 125.0° | 120.0° |
| O1 | C13 | H11 | 117.5° | 120.0° |
| C7 | C6 | C5 | 120.7° | 120.8° |
| C6 | C7 | H2 | 120.7° | 120.0° |
| C7 | C6 | H5 | 119.7° | 119.6° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C13 | C12 | C14 | 120.6° | 120.2° |
| C12 | C13 | H11 | 117.5° | 120.0° |
| C12 | C11 | C3 | 121.6° | 119.8° |
| C11 | C12 | C14 | 118.5° | 119.7° |
| C12 | C11 | H10 | 119.2° | 120.1° |
| C11 | C3 | C4 | 120.4° | 120.0° |
| C11 | C3 | C2 | 118.9° | 120.1° |
| C3 | C11 | H10 | 119.2° | 120.1° |
| C3 | C4 | C5 | 118.8° | 120.3° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C5 | C6 | 121.4° | 120.4° |
| C4 | C5 | H4 | 119.3° | 119.8° |
| C6 | C5 | H4 | 119.3° | 119.9° |
| C5 | C6 | H5 | 119.7° | 119.6° |
| C12 | C14 | O2 | 117.5° | 120.0° |
| C12 | C14 | C1 | 120.7° | 119.9° |
| C3 | C2 | C1 | 120.6° | 120.3° |
| C3 | C2 | H6 | 119.7° | 119.8° |
| O2 | C14 | C1 | 121.5° | 120.0° |
| C14 | O2 | C15 | 119.7° | 117.0° |
| C14 | C1 | C2 | 119.7° | 120.1° |
| C14 | C1 | O | 116.4° | 119.9° |
| C2 | C1 | O | 123.7° | 119.9° |
| C1 | C2 | H6 | 119.7° | 119.9° |
| O2 | C15 | C16 | 107.3° | 109.5° |
| O2 | C15 | H12 | 110.0° | 109.5° |
| O2 | C15 | H13 | 110.0° | 109.5° |
| C1 | O | C | 117.6° | 117.0° |
| C15 | C16 | O3 | 121.4° | 120.0° |
| C15 | C16 | N2 | 116.6° | 120.0° |
| C16 | C15 | H12 | 110.0° | 109.5° |
| C16 | C15 | H13 | 110.0° | 109.5° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| O3 | C16 | N2 | 121.9° | 120.0° |
| C16 | N2 | C18 | 119.7° | 120.0° |
| C16 | N2 | C17 | 123.7° | 120.0° |
| C18 | N2 | C17 | 116.6° | 120.0° |
| N2 | C18 | H17 | 109.5° | 109.5° |
| N2 | C18 | H18 | 109.4° | 109.5° |
| N2 | C18 | H19 | 109.5° | 109.4° |
| N2 | C17 | H14 | 109.5° | 109.5° |
| N2 | C17 | H15 | 109.4° | 109.5° |
| N2 | C17 | H16 | 109.4° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N | C8 | H1 | 180.0° | 180.0° |
| N | N1 | C9 | C10 | 0.1° | 0.0° |
| N1 | N | C8 | C10 | 0.5° | 0.0° |
| N1 | N | C8 | C7 | 179.5° | 180.0° |
| N | N1 | C9 | H3 | 179.9° | 180.0° |
| C9 | N1 | N | C8 | 0.3° | 0.0° |
| N1 | C9 | C10 | H3 | 180.0° | 180.0° |
| N1 | C9 | C10 | C8 | 0.4° | 0.0° |
| N1 | C9 | C10 | C4 | 178.7° | 180.0° |
| C9 | N1 | N | H1 | 179.7° | 180.0° |
| N | C8 | C10 | C9 | 0.5° | 0.0° |
| N | C8 | C10 | C7 | 180.0° | 180.0° |
| N | C8 | C10 | C4 | 178.8° | 180.0° |
| N | C8 | C7 | C6 | 179.8° | 180.0° |
| N | C8 | C7 | H2 | 0.2° | 0.0° |
| C9 | C10 | C8 | C4 | 179.3° | 180.0° |
| C9 | C10 | C8 | C7 | 179.5° | 180.0° |
| C9 | C10 | C4 | C3 | 5.3° | 0.0° |
| C9 | C10 | C4 | C5 | 179.2° | 179.9° |
| C10 | C8 | C7 | C6 | 0.3° | 0.1° |
| C8 | C10 | C4 | C3 | 173.7° | 180.0° |
| C8 | C10 | C4 | C5 | 1.8° | 0.0° |
| C10 | C8 | C7 | H2 | 179.7° | 179.9° |
| C8 | C10 | C9 | H3 | 179.6° | 180.0° |
| C10 | C8 | N | H1 | 179.5° | 180.0° |
| C7 | C8 | C10 | C4 | 1.2° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.0° | 0.0° |
| C8 | C7 | C6 | H5 | 178.9° | 180.0° |
| C7 | C8 | N | H1 | 0.5° | 0.1° |
| C10 | C4 | C3 | C11 | 37.7° | 50.0° |
| C10 | C4 | C3 | C5 | 175.5° | 180.0° |
| C10 | C4 | C5 | C6 | 1.1° | 0.0° |
| C10 | C4 | C3 | C2 | 145.1° | 130.1° |
| C4 | C10 | C9 | H3 | 1.3° | 0.0° |
| C10 | C4 | C5 | H4 | 178.9° | 179.9° |
| O1 | C13 | C12 | H11 | 180.0° | 179.9° |
| O1 | C13 | C12 | C11 | 9.9° | 0.0° |
| O1 | C13 | C12 | C14 | 159.1° | 179.7° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | H4 | 179.6° | 179.9° |
| C13 | C12 | C11 | C14 | 169.2° | 179.8° |
| C13 | C12 | C11 | C3 | 168.9° | 180.0° |
| C13 | C12 | C14 | O2 | 4.6° | 0.2° |
| C13 | C12 | C14 | C1 | 169.1° | 179.7° |
| C13 | C12 | C11 | H10 | 11.1° | 0.3° |
| C12 | C11 | C3 | H10 | 180.0° | 179.6° |
| C12 | C11 | C3 | C4 | 176.4° | 179.7° |
| C12 | C11 | C3 | C2 | 0.9° | 0.3° |
| C11 | C12 | C14 | O2 | 173.8° | 180.0° |
| C11 | C12 | C14 | C1 | 0.0° | 0.0° |
| C11 | C12 | C13 | H11 | 170.1° | 179.9° |
| C11 | C3 | C4 | C2 | 177.2° | 180.0° |
| C11 | C3 | C4 | C5 | 137.8° | 130.0° |
| C3 | C11 | C12 | C14 | 0.3° | 0.3° |
| C11 | C3 | C2 | C1 | 1.2° | 0.0° |
| C11 | C3 | C2 | H6 | 178.7° | 180.0° |
| C3 | C4 | C5 | C6 | 174.6° | 180.0° |
| C4 | C3 | C2 | C1 | 176.0° | 180.0° |
| C3 | C4 | C5 | H4 | 5.4° | 0.1° |
| C4 | C3 | C2 | H6 | 4.0° | 0.1° |
| C4 | C3 | C11 | H10 | 3.6° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 39.4° | 50.0° |
| C4 | C5 | C6 | H5 | 179.6° | 179.9° |
| C5 | C6 | C7 | H2 | 178.9° | 180.0° |
| C12 | C14 | O2 | C1 | 173.7° | 180.0° |
| C12 | C14 | C1 | C2 | 0.4° | 0.3° |
| C12 | C14 | O2 | C15 | 129.6° | 90.0° |
| C12 | C14 | C1 | O | 175.1° | 180.0° |
| C14 | C12 | C11 | H10 | 179.7° | 179.9° |
| C14 | C12 | C13 | H11 | 20.9° | 0.2° |
| C3 | C2 | C1 | C14 | 1.0° | 0.3° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 174.1° | 180.0° |
| C2 | C3 | C11 | H10 | 179.1° | 179.9° |
| O2 | C14 | C1 | C2 | 173.9° | 179.7° |
| O2 | C14 | C1 | O | 1.6° | 0.0° |
| C14 | O2 | C15 | C16 | 115.9° | 180.0° |
| C14 | O2 | C15 | H12 | 124.5° | 60.0° |
| C14 | O2 | C15 | H13 | 3.8° | 60.0° |
| C14 | C1 | C2 | O | 175.1° | 179.7° |
| C1 | C14 | O2 | C15 | 56.7° | 90.0° |
| C14 | C1 | O | C | 177.7° | 179.7° |
| C14 | C1 | C2 | H6 | 179.0° | 179.7° |
| C2 | C1 | O | C | 2.4° | 0.0° |
| O2 | C15 | C16 | H12 | 119.6° | 120.0° |
| O2 | C15 | C16 | H13 | 119.6° | 120.0° |
| O2 | C15 | C16 | O3 | 6.2° | 0.0° |
| O2 | C15 | C16 | N2 | 173.8° | 180.0° |
| O2 | C15 | H12 | H13 | 121.0° | 120.0° |
| O | C1 | C2 | H6 | 5.9° | 0.0° |
| C1 | O | C | H7 | 180.0° | 60.0° |
| C1 | O | C | H8 | 60.0° | 180.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C15 | C16 | O3 | N2 | 180.0° | 180.0° |
| C15 | C16 | N2 | C18 | 15.3° | 0.0° |
| C15 | C16 | N2 | C17 | 165.1° | 180.0° |
| C16 | C15 | H12 | H13 | 121.0° | 120.0° |
| O | C | H7 | H8 | 120.0° | 120.0° |
| O | C | H7 | H9 | 120.0° | 120.0° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O3 | C16 | N2 | C18 | 164.7° | 180.0° |
| O3 | C16 | N2 | C17 | 14.9° | 0.0° |
| O3 | C16 | C15 | H12 | 113.4° | 120.0° |
| O3 | C16 | C15 | H13 | 125.8° | 120.0° |
| C16 | N2 | C18 | C17 | 179.7° | 179.9° |
| N2 | C16 | C15 | H12 | 66.6° | 59.9° |
| N2 | C16 | C15 | H13 | 54.1° | 60.0° |
| C16 | N2 | C17 | H14 | 180.0° | 90.0° |
| C16 | N2 | C17 | H15 | 60.0° | 150.0° |
| C16 | N2 | C17 | H16 | 60.0° | 30.0° |
| C16 | N2 | C18 | H17 | 180.0° | 90.0° |
| C16 | N2 | C18 | H18 | 60.0° | 30.0° |
| C16 | N2 | C18 | H19 | 60.0° | 150.1° |
| C18 | N2 | C17 | H14 | 0.4° | 90.0° |
| C18 | N2 | C17 | H15 | 120.3° | 30.0° |
| C18 | N2 | C17 | H16 | 119.7° | 150.0° |
| N2 | C18 | H17 | H18 | 120.0° | 120.0° |
| N2 | C18 | H17 | H19 | 120.0° | 119.9° |
| N2 | C18 | H18 | H19 | 120.0° | 120.0° |
| N2 | C17 | H14 | H15 | 120.0° | 120.0° |
| N2 | C17 | H14 | H16 | 120.0° | 120.0° |
| N2 | C17 | H15 | H16 | 120.0° | 120.0° |
| C17 | N2 | C18 | H17 | 0.4° | 90.0° |
| C17 | N2 | C18 | H18 | 119.7° | 150.0° |
| C17 | N2 | C18 | H19 | 120.4° | 30.0° |
| H2 | C7 | C6 | H5 | 1.1° | 0.1° |
| H4 | C5 | C6 | H5 | 0.4° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H14 | C17 | H15 | H16 | 120.0° | 120.0° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
