Y00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.35Å | |
| C6 | C5 | sing | 1.39Å | 1.47Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | HA | sing | 1.08Å | 1.08Å | |
| O1 | HB | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C16 | C15 | 121.3° | 120.1° |
| O3 | C16 | C17 | 117.9° | 120.1° |
| C16 | O3 | H3 | 109.5° | 114.0° |
| C15 | C16 | C17 | 120.8° | 119.8° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.1° | 120.0° |
| C16 | C17 | H17 | 120.4° | 120.0° |
| C15 | C14 | C13 | 119.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C14 | H14 | 120.4° | 119.9° |
| C14 | C13 | C18 | 120.1° | 120.1° |
| C14 | C13 | C12 | 120.8° | 119.9° |
| C13 | C14 | H14 | 120.4° | 120.0° |
| C17 | C18 | C13 | 120.6° | 120.1° |
| C18 | C17 | H17 | 120.5° | 120.1° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C18 | C13 | C12 | 119.0° | 120.0° |
| C13 | C18 | H18 | 119.7° | 119.9° |
| C13 | C12 | C11 | 109.8° | 109.5° |
| C13 | C12 | H121 | 109.4° | 109.5° |
| C13 | C12 | H122 | 109.3° | 109.4° |
| C12 | C11 | C9 | 112.6° | 109.5° |
| C11 | C12 | H121 | 109.4° | 109.5° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C12 | C11 | H111 | 108.5° | 109.5° |
| C12 | C11 | H112 | 107.8° | 109.4° |
| C11 | C9 | C10 | 108.3° | 109.5° |
| C11 | C9 | N1 | 112.4° | 109.4° |
| C9 | C11 | H111 | 108.4° | 109.4° |
| C9 | C11 | H112 | 107.7° | 109.5° |
| C11 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | N1 | 111.6° | 109.5° |
| C10 | C9 | H9 | 109.9° | 109.5° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| C9 | N1 | C8 | 122.2° | 110.9° |
| N1 | C9 | H9 | 105.6° | 109.5° |
| C9 | N1 | H1 | 105.5° | 111.0° |
| N1 | C8 | C1 | 112.3° | 109.4° |
| C8 | N1 | H1 | 105.5° | 111.0° |
| N1 | C8 | H81C | 108.6° | 109.5° |
| N1 | C8 | H82C | 107.9° | 109.5° |
| C8 | C1 | C2 | 113.0° | 109.4° |
| C1 | C8 | H81C | 108.5° | 109.5° |
| C1 | C8 | H82C | 107.9° | 109.5° |
| C8 | C1 | H11C | 108.3° | 109.5° |
| C8 | C1 | H12C | 107.5° | 109.5° |
| C1 | C2 | C7 | 120.3° | 119.9° |
| C1 | C2 | C3 | 119.3° | 119.9° |
| C2 | C1 | H11C | 108.3° | 109.5° |
| C2 | C1 | H12C | 107.5° | 109.5° |
| C7 | C2 | C3 | 120.4° | 120.2° |
| C2 | C7 | C6 | 119.1° | 120.0° |
| C2 | C7 | H7 | 120.5° | 120.0° |
| C2 | C3 | C4 | 121.9° | 120.1° |
| C2 | C3 | HA | 119.1° | 119.9° |
| C7 | C6 | O1 | 123.3° | 120.1° |
| C7 | C6 | C5 | 120.5° | 119.9° |
| C6 | C7 | H7 | 120.5° | 120.0° |
| O1 | C6 | C5 | 116.2° | 120.1° |
| C6 | O1 | HB | 109.5° | 114.1° |
| C6 | C5 | O2 | 116.1° | 120.1° |
| C6 | C5 | C4 | 119.3° | 119.9° |
| O2 | C5 | C4 | 124.6° | 120.0° |
| C5 | O2 | H2 | 109.5° | 114.0° |
| C5 | C4 | C3 | 118.7° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.0° |
| C4 | C3 | HA | 119.1° | 120.0° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| H121 | C12 | H122 | 109.7° | 109.5° |
| H111 | C11 | H112 | 111.9° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H81C | C8 | H82C | 111.7° | 109.5° |
| H11C | C1 | H12C | 112.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | C15 | C17 | 179.2° | 179.8° |
| O3 | C16 | C15 | C14 | 179.7° | 180.0° |
| O3 | C16 | C17 | C18 | 179.2° | 179.9° |
| O3 | C16 | C15 | H15 | 0.3° | 0.0° |
| O3 | C16 | C17 | H17 | 0.8° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.8° | 0.1° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C15 | C16 | O3 | H3 | 13.2° | 90.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.2° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.3° | 0.1° |
| C17 | C16 | O3 | H3 | 167.6° | 90.3° |
| C17 | C16 | C15 | H15 | 179.4° | 179.8° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.6° | 0.3° |
| C15 | C14 | C13 | C12 | 179.5° | 179.9° |
| C14 | C13 | C18 | C17 | 0.0° | 0.4° |
| C14 | C13 | C18 | C12 | 179.9° | 179.7° |
| C14 | C13 | C12 | C11 | 115.0° | 90.0° |
| C13 | C14 | C15 | H15 | 179.2° | 180.0° |
| C14 | C13 | C18 | H18 | 180.0° | 179.7° |
| C14 | C13 | C12 | H121 | 125.0° | 150.0° |
| C14 | C13 | C12 | H122 | 4.9° | 30.0° |
| C17 | C18 | C13 | H18 | 180.0° | 179.9° |
| C17 | C18 | C13 | C12 | 179.9° | 179.9° |
| C18 | C13 | C12 | C11 | 64.9° | 89.7° |
| C13 | C18 | C17 | H17 | 179.7° | 180.0° |
| C18 | C13 | C14 | H14 | 179.4° | 179.7° |
| C18 | C13 | C12 | H121 | 55.1° | 30.2° |
| C18 | C13 | C12 | H122 | 175.2° | 150.3° |
| C13 | C12 | C11 | H121 | 120.0° | 120.0° |
| C13 | C12 | C11 | H122 | 119.9° | 119.9° |
| C13 | C12 | C11 | C9 | 176.3° | 180.0° |
| C12 | C13 | C14 | H14 | 0.5° | 0.0° |
| C12 | C13 | C18 | H18 | 0.1° | 0.0° |
| C13 | C12 | H121 | H122 | 119.9° | 120.0° |
| C13 | C12 | C11 | H111 | 56.3° | 60.0° |
| C13 | C12 | C11 | H112 | 65.1° | 60.0° |
| C12 | C11 | C9 | H111 | 120.0° | 120.0° |
| C12 | C11 | C9 | H112 | 118.7° | 120.0° |
| C12 | C11 | C9 | C10 | 175.7° | 175.0° |
| C12 | C11 | C9 | N1 | 60.5° | 65.0° |
| C11 | C12 | H121 | H122 | 119.9° | 120.0° |
| C12 | C11 | H111 | H112 | 118.8° | 120.0° |
| C12 | C11 | C9 | H9 | 56.2° | 55.0° |
| C11 | C9 | C10 | N1 | 124.2° | 120.0° |
| C11 | C9 | C10 | H9 | 119.0° | 120.0° |
| C11 | C9 | N1 | H9 | 118.8° | 120.0° |
| C11 | C9 | N1 | C8 | 170.2° | 155.0° |
| C9 | C11 | C12 | H121 | 63.7° | 60.0° |
| C9 | C11 | C12 | H122 | 56.4° | 60.0° |
| C9 | C11 | H111 | H112 | 118.7° | 120.0° |
| C11 | C9 | C10 | H101 | 91.8° | 180.0° |
| C11 | C9 | C10 | H102 | 28.2° | 60.0° |
| C11 | C9 | C10 | H103 | 148.2° | 60.0° |
| C11 | C9 | N1 | H1 | 69.8° | 81.1° |
| C10 | C9 | N1 | H9 | 119.3° | 120.0° |
| C10 | C9 | N1 | C8 | 67.9° | 85.0° |
| C10 | C9 | C11 | H111 | 55.7° | 55.0° |
| C10 | C9 | C11 | H112 | 65.6° | 65.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C9 | N1 | H1 | 52.1° | 38.9° |
| C9 | N1 | C8 | H1 | 120.0° | 123.9° |
| C9 | N1 | C8 | C1 | 158.0° | 180.0° |
| N1 | C9 | C11 | H111 | 179.5° | 175.0° |
| N1 | C9 | C11 | H112 | 58.1° | 55.0° |
| N1 | C9 | C10 | H101 | 144.0° | 60.0° |
| N1 | C9 | C10 | H102 | 96.0° | 180.0° |
| N1 | C9 | C10 | H103 | 23.9° | 60.0° |
| C9 | N1 | C8 | H81C | 82.0° | 60.0° |
| C9 | N1 | C8 | H82C | 39.2° | 60.0° |
| N1 | C8 | C1 | H81C | 120.0° | 120.0° |
| N1 | C8 | C1 | H82C | 118.8° | 120.0° |
| N1 | C8 | C1 | C2 | 174.2° | 180.0° |
| C8 | N1 | C9 | H9 | 51.4° | 35.0° |
| N1 | C8 | H81C | H82C | 118.9° | 120.0° |
| N1 | C8 | C1 | H11C | 54.2° | 60.0° |
| N1 | C8 | C1 | H12C | 67.3° | 60.0° |
| C8 | C1 | C2 | H11C | 120.0° | 120.0° |
| C8 | C1 | C2 | H12C | 118.5° | 120.0° |
| C8 | C1 | C2 | C7 | 35.8° | 90.0° |
| C8 | C1 | C2 | C3 | 144.7° | 90.3° |
| C1 | C8 | N1 | H1 | 37.9° | 56.1° |
| C1 | C8 | H81C | H82C | 118.8° | 120.0° |
| C8 | C1 | H11C | H12C | 118.6° | 120.0° |
| C1 | C2 | C7 | C3 | 179.5° | 179.7° |
| C1 | C2 | C7 | C6 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 178.6° | 179.8° |
| C2 | C1 | C8 | H81C | 65.8° | 60.0° |
| C2 | C1 | C8 | H82C | 55.4° | 60.0° |
| C2 | C1 | H11C | H12C | 118.6° | 120.0° |
| C1 | C2 | C7 | H7 | 0.6° | 0.0° |
| C1 | C2 | C3 | HA | 1.4° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | O1 | 179.7° | 179.9° |
| C2 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C2 | C3 | C4 | 1.9° | 0.5° |
| C7 | C2 | C1 | H11C | 155.8° | 29.9° |
| C7 | C2 | C1 | H12C | 82.7° | 150.0° |
| C7 | C2 | C3 | HA | 178.1° | 179.7° |
| C3 | C2 | C7 | C6 | 1.1° | 0.3° |
| C2 | C3 | C4 | C5 | 1.9° | 0.5° |
| C2 | C3 | C4 | HA | 180.0° | 179.8° |
| C3 | C2 | C1 | H11C | 24.7° | 149.7° |
| C3 | C2 | C1 | H12C | 96.9° | 29.7° |
| C3 | C2 | C7 | H7 | 179.0° | 179.7° |
| C2 | C3 | C4 | H4 | 178.1° | 179.7° |
| C7 | C6 | O1 | C5 | 180.0° | 179.9° |
| C7 | C6 | C5 | O2 | 179.3° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | O1 | HB | 173.4° | 90.0° |
| O1 | C6 | C5 | O2 | 0.7° | 0.1° |
| O1 | C6 | C5 | C4 | 179.6° | 179.9° |
| O1 | C6 | C7 | H7 | 0.3° | 0.1° |
| C6 | C5 | O2 | C4 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.3° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C5 | C6 | O1 | HB | 6.6° | 89.9° |
| C6 | C5 | O2 | H2 | 162.4° | 90.0° |
| C6 | C5 | C4 | H4 | 178.8° | 179.9° |
| O2 | C5 | C4 | C3 | 178.5° | 179.7° |
| O2 | C5 | C4 | H4 | 1.5° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | HA | 178.1° | 179.7° |
| C4 | C5 | O2 | H2 | 17.2° | 90.0° |
| H15 | C15 | C14 | H14 | 0.8° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
| H121 | C12 | C11 | H111 | 176.3° | 180.0° |
| H121 | C12 | C11 | H112 | 54.9° | 60.0° |
| H122 | C12 | C11 | H111 | 63.6° | 59.9° |
| H122 | C12 | C11 | H112 | 175.1° | 179.9° |
| H111 | C11 | C9 | H9 | 63.8° | 65.0° |
| H112 | C11 | C9 | H9 | 174.9° | 175.0° |
| H9 | C9 | C10 | H101 | 27.2° | 60.0° |
| H9 | C9 | C10 | H102 | 147.2° | 60.0° |
| H9 | C9 | C10 | H103 | 92.8° | 180.0° |
| H9 | C9 | N1 | H1 | 171.5° | 158.9° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H1 | N1 | C8 | H81C | 157.9° | 176.0° |
| H1 | N1 | C8 | H82C | 80.9° | 63.9° |
| H81C | C8 | C1 | H11C | 174.2° | 180.0° |
| H81C | C8 | C1 | H12C | 52.7° | 60.0° |
| H82C | C8 | C1 | H11C | 64.6° | 60.0° |
| H82C | C8 | C1 | H12C | 173.8° | 180.0° |
| HA | C3 | C4 | H4 | 1.9° | 0.1° |
