YBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| N | C18 | sing | 1.47Å | 1.46Å | |
| N | C19 | sing | 1.47Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.41Å | |
| S | C8 | sing | 1.75Å | 1.69Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.69Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.46Å | |
| O1 | C7 | sing | 1.35Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| O2 | C7 | doub | 1.22Å | 1.20Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| O3 | C15 | sing | 1.36Å | 1.34Å | |
| O3 | C16 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.47Å | |
| C8 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.45Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C20 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 128.8° | 117.0° |
| O | C | H | 109.5° | 109.5° |
| O | C | HA | 109.4° | 109.5° |
| O | C | HB | 109.5° | 109.5° |
| C18 | N | C19 | 117.0° | 111.2° |
| N | C18 | C17 | 109.7° | 109.5° |
| C18 | N | HN | 107.6° | 111.1° |
| N | C18 | H18 | 109.4° | 109.4° |
| N | C18 | H18A | 109.4° | 109.4° |
| N | C19 | C20 | 110.6° | 109.6° |
| C19 | N | HN | 107.6° | 111.0° |
| N | C19 | H19 | 109.2° | 109.5° |
| N | C19 | H19A | 109.2° | 109.5° |
| O | C1 | C2 | 127.5° | 120.1° |
| O | C1 | C21 | 116.2° | 120.1° |
| C8 | S | C9 | 95.2° | 92.5° |
| S | C8 | C7 | 113.2° | 124.5° |
| S | C8 | C15 | 107.9° | 111.0° |
| S | C9 | C10 | 127.4° | 130.2° |
| S | C9 | C14 | 112.0° | 110.2° |
| C2 | C1 | C21 | 116.3° | 119.8° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C1 | C21 | C5 | 124.9° | 120.0° |
| C1 | C21 | H21 | 117.6° | 120.0° |
| C6 | O1 | C7 | 134.2° | 117.0° |
| O1 | C6 | C5 | 114.6° | 109.5° |
| O1 | C6 | H6 | 108.1° | 109.5° |
| O1 | C6 | H6A | 108.2° | 109.5° |
| O1 | C7 | O2 | 127.7° | 120.0° |
| O1 | C7 | C8 | 114.7° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| O2 | C7 | C8 | 117.5° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.1° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C15 | O3 | C16 | 118.5° | 117.0° |
| O3 | C15 | C8 | 120.4° | 122.9° |
| O3 | C15 | C14 | 122.5° | 122.9° |
| O3 | C16 | C17 | 107.5° | 109.5° |
| O3 | C16 | C20 | 111.7° | 109.5° |
| O3 | C16 | H16 | 109.5° | 109.5° |
| C4 | C5 | C6 | 123.9° | 120.0° |
| C4 | C5 | C21 | 117.9° | 120.1° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| C6 | C5 | C21 | 118.2° | 120.0° |
| C5 | C6 | H6 | 108.2° | 109.4° |
| C5 | C6 | H6A | 108.2° | 109.5° |
| C5 | C21 | H21 | 117.5° | 120.0° |
| C7 | C8 | C15 | 138.8° | 124.5° |
| C8 | C15 | C14 | 116.8° | 114.2° |
| C10 | C9 | C14 | 120.6° | 119.6° |
| C9 | C10 | C11 | 115.0° | 120.2° |
| C9 | C10 | H10 | 122.5° | 119.9° |
| C9 | C14 | C13 | 122.7° | 118.8° |
| C9 | C14 | C15 | 108.0° | 112.1° |
| C10 | C11 | C12 | 125.1° | 120.3° |
| C11 | C10 | H10 | 122.5° | 119.9° |
| C10 | C11 | H11 | 117.5° | 119.9° |
| C11 | C12 | C13 | 119.2° | 120.5° |
| C12 | C11 | H11 | 117.4° | 119.9° |
| C11 | C12 | H12 | 120.4° | 119.7° |
| C12 | C13 | C14 | 117.3° | 120.5° |
| C13 | C12 | H12 | 120.4° | 119.8° |
| C12 | C13 | H13 | 121.3° | 119.8° |
| C13 | C14 | C15 | 129.3° | 129.1° |
| C14 | C13 | H13 | 121.4° | 119.7° |
| C17 | C16 | C20 | 111.0° | 109.2° |
| C16 | C17 | C18 | 109.1° | 109.3° |
| C17 | C16 | H16 | 108.7° | 109.6° |
| C16 | C17 | H17 | 109.6° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C20 | C19 | 111.5° | 109.2° |
| C20 | C16 | H16 | 108.4° | 109.6° |
| C16 | C20 | H20 | 109.0° | 109.5° |
| C16 | C20 | H20A | 108.9° | 109.5° |
| C18 | C17 | H17 | 109.6° | 109.5° |
| C18 | C17 | H17A | 109.6° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C17 | C18 | H18A | 109.4° | 109.5° |
| C20 | C19 | H19 | 109.2° | 109.4° |
| C20 | C19 | H19A | 109.2° | 109.4° |
| C19 | C20 | H20 | 108.9° | 109.5° |
| C19 | C20 | H20A | 109.0° | 109.5° |
| H | C | HA | 109.5° | 109.4° |
| H | C | HB | 109.5° | 109.4° |
| HA | C | HB | 109.5° | 109.4° |
| H6 | C6 | H6A | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.6° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 51.5° | 0.0° |
| C | O | C1 | C21 | 129.7° | 179.7° |
| O | C | H | HA | 120.0° | 120.1° |
| O | C | H | HB | 120.0° | 120.0° |
| O | C | HA | HB | 120.0° | 120.1° |
| C18 | N | C19 | HN | 121.1° | 124.2° |
| N | C18 | C17 | C16 | 56.9° | 59.2° |
| N | C18 | C17 | H18 | 120.0° | 120.0° |
| N | C18 | C17 | H18A | 120.0° | 120.0° |
| C18 | N | C19 | C20 | 52.7° | 61.7° |
| N | C18 | C17 | H17 | 63.1° | 179.1° |
| N | C18 | C17 | H17A | 176.8° | 60.8° |
| N | C18 | H18 | H18A | 119.9° | 119.9° |
| C18 | N | C19 | H19 | 172.8° | 58.3° |
| C18 | N | C19 | H19A | 67.5° | 178.3° |
| N | C19 | C20 | C16 | 49.5° | 59.2° |
| C19 | N | C18 | C17 | 56.8° | 61.7° |
| N | C19 | C20 | H19 | 120.2° | 120.0° |
| N | C19 | C20 | H19A | 120.2° | 120.0° |
| C19 | N | C18 | H18 | 63.2° | 178.2° |
| C19 | N | C18 | H18A | 176.8° | 58.3° |
| N | C19 | H19 | H19A | 119.5° | 120.0° |
| N | C19 | C20 | H20 | 169.8° | 60.8° |
| N | C19 | C20 | H20A | 70.7° | 179.1° |
| O | C1 | C2 | C21 | 178.8° | 179.7° |
| O | C1 | C2 | C3 | 178.8° | 180.0° |
| O | C1 | C21 | C5 | 179.0° | 179.7° |
| C1 | O | C | H | 180.0° | 180.0° |
| C1 | O | C | HA | 60.0° | 60.0° |
| C1 | O | C | HB | 60.0° | 60.0° |
| O | C1 | C2 | H2 | 1.2° | 0.1° |
| O | C1 | C21 | H21 | 1.0° | 0.1° |
| S | C8 | C7 | O1 | 29.3° | 0.1° |
| S | C8 | C7 | O2 | 147.7° | 180.0° |
| S | C8 | C15 | O3 | 176.4° | 180.0° |
| S | C8 | C7 | C15 | 176.4° | 179.9° |
| C8 | S | C9 | C10 | 179.9° | 180.0° |
| C8 | S | C9 | C14 | 0.8° | 0.0° |
| S | C8 | C15 | C14 | 2.4° | 0.1° |
| C9 | S | C8 | C7 | 179.4° | 180.0° |
| C9 | S | C8 | C15 | 1.8° | 0.0° |
| S | C9 | C10 | C14 | 178.9° | 180.0° |
| S | C9 | C10 | C11 | 179.6° | 180.0° |
| S | C9 | C14 | C13 | 177.8° | 179.9° |
| S | C9 | C14 | C15 | 0.4° | 0.0° |
| S | C9 | C10 | H10 | 0.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C21 | C5 | 0.0° | 0.5° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C21 | H21 | 180.0° | 179.6° |
| C21 | C1 | C2 | C3 | 0.0° | 0.3° |
| C1 | C21 | C5 | C4 | 0.0° | 0.5° |
| C1 | C21 | C5 | C6 | 179.5° | 179.7° |
| C1 | C21 | C5 | H21 | 180.0° | 179.8° |
| C21 | C1 | C2 | H2 | 180.0° | 179.8° |
| C6 | O1 | C7 | O2 | 2.8° | 0.0° |
| O1 | C6 | C5 | C4 | 165.8° | 90.0° |
| O1 | C6 | C5 | H6 | 120.7° | 120.0° |
| O1 | C6 | C5 | H6A | 120.7° | 120.0° |
| O1 | C6 | C5 | C21 | 14.6° | 89.7° |
| C6 | O1 | C7 | C8 | 179.5° | 180.0° |
| O1 | C6 | H6 | H6A | 117.7° | 120.0° |
| O1 | C7 | O2 | C8 | 176.6° | 179.9° |
| C7 | O1 | C6 | C5 | 8.2° | 180.0° |
| O1 | C7 | C8 | C15 | 154.2° | 180.0° |
| C7 | O1 | C6 | H6 | 112.5° | 60.0° |
| C7 | O1 | C6 | H6A | 129.0° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| O2 | C7 | C8 | C15 | 28.7° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C3 | C4 | C5 | C21 | 0.0° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| O3 | C15 | C8 | C7 | 7.0° | 0.1° |
| O3 | C15 | C8 | C14 | 174.0° | 179.9° |
| O3 | C15 | C14 | C9 | 175.7° | 180.0° |
| O3 | C15 | C14 | C13 | 2.3° | 0.1° |
| C15 | O3 | C16 | C17 | 154.9° | 150.0° |
| C15 | O3 | C16 | C20 | 83.1° | 90.3° |
| C15 | O3 | C16 | H16 | 37.0° | 29.8° |
| C16 | O3 | C15 | C8 | 119.6° | 90.1° |
| C16 | O3 | C15 | C14 | 54.0° | 90.0° |
| O3 | C16 | C17 | C20 | 122.4° | 119.9° |
| O3 | C16 | C17 | H16 | 118.4° | 120.2° |
| O3 | C16 | C20 | H16 | 120.8° | 120.1° |
| O3 | C16 | C17 | C18 | 64.9° | 177.6° |
| O3 | C16 | C20 | C19 | 65.7° | 177.6° |
| O3 | C16 | C17 | H17 | 175.1° | 62.6° |
| O3 | C16 | C17 | H17A | 55.1° | 57.6° |
| O3 | C16 | C20 | H20 | 54.6° | 57.6° |
| O3 | C16 | C20 | H20A | 174.0° | 62.5° |
| C4 | C5 | C6 | C21 | 179.6° | 179.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 45.1° | 30.0° |
| C4 | C5 | C6 | H6A | 73.4° | 150.0° |
| C4 | C5 | C21 | H21 | 180.0° | 179.6° |
| C6 | C5 | C4 | H4 | 0.5° | 0.0° |
| C5 | C6 | H6 | H6A | 117.7° | 120.0° |
| C6 | C5 | C21 | H21 | 0.5° | 0.1° |
| C21 | C5 | C4 | H4 | 180.0° | 179.7° |
| C21 | C5 | C6 | H6 | 135.4° | 150.3° |
| C21 | C5 | C6 | H6A | 106.1° | 30.3° |
| C7 | C8 | C15 | C14 | 179.0° | 180.0° |
| C8 | C15 | C14 | C9 | 1.9° | 0.0° |
| C8 | C15 | C14 | C13 | 176.2° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 3.1° | 0.1° |
| C10 | C9 | C14 | C15 | 178.7° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 1.5° | 0.0° |
| C9 | C14 | C13 | C12 | 3.1° | 0.1° |
| C9 | C14 | C13 | C15 | 177.7° | 179.9° |
| C14 | C9 | C10 | H10 | 178.5° | 180.0° |
| C9 | C14 | C13 | H13 | 176.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.5° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 178.4° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.2° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 178.5° | 180.0° |
| C15 | C14 | C13 | H13 | 0.8° | 0.0° |
| C17 | C16 | C20 | H16 | 119.3° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 119.9° |
| C16 | C17 | C18 | H17A | 119.9° | 120.0° |
| C17 | C16 | C20 | C19 | 54.2° | 57.7° |
| C16 | C17 | H17 | H17A | 120.1° | 120.1° |
| C16 | C17 | C18 | H18 | 63.1° | 179.2° |
| C16 | C17 | C18 | H18A | 176.9° | 60.8° |
| C17 | C16 | C20 | H20 | 174.5° | 62.2° |
| C17 | C16 | C20 | H20A | 66.0° | 177.6° |
| C20 | C16 | C17 | C18 | 57.5° | 57.7° |
| C16 | C20 | C19 | H20 | 120.3° | 119.9° |
| C16 | C20 | C19 | H20A | 120.3° | 120.0° |
| C20 | C16 | C17 | H17 | 62.4° | 177.6° |
| C20 | C16 | C17 | H17A | 177.5° | 62.3° |
| C16 | C20 | C19 | H19 | 169.7° | 60.9° |
| C16 | C20 | C19 | H19A | 70.6° | 179.2° |
| C16 | C20 | H20 | H20A | 119.1° | 120.1° |
| C17 | C18 | N | HN | 64.3° | 174.1° |
| C18 | C17 | C16 | H16 | 176.7° | 62.3° |
| C18 | C17 | H17 | H17A | 120.2° | 120.1° |
| C17 | C18 | H18 | H18A | 119.9° | 120.0° |
| C20 | C19 | N | HN | 68.4° | 174.1° |
| C19 | C20 | C16 | H16 | 173.5° | 62.3° |
| C20 | C19 | H19 | H19A | 119.5° | 119.9° |
| C19 | C20 | H20 | H20A | 119.1° | 120.1° |
| H | C | HA | HB | 120.0° | 119.9° |
| HN | N | C18 | H18 | 175.7° | 54.1° |
| HN | N | C18 | H18A | 55.7° | 65.8° |
| HN | N | C19 | H19 | 51.7° | 65.9° |
| HN | N | C19 | H19A | 171.4° | 54.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 1.6° | 0.0° |
| H16 | C16 | C17 | H17 | 56.7° | 57.6° |
| H16 | C16 | C17 | H17A | 63.3° | 177.7° |
| H16 | C16 | C20 | H20 | 66.2° | 177.8° |
| H16 | C16 | C20 | H20A | 53.2° | 57.6° |
| H17 | C17 | C18 | H18 | 176.9° | 60.9° |
| H17 | C17 | C18 | H18A | 56.9° | 59.1° |
| H17A | C17 | C18 | H18 | 56.8° | 59.2° |
| H17A | C17 | C18 | H18A | 63.2° | 179.2° |
| H19 | C19 | C20 | H20 | 70.0° | 179.2° |
| H19 | C19 | C20 | H20A | 49.5° | 59.1° |
| H19A | C19 | C20 | H20 | 49.7° | 59.3° |
| H19A | C19 | C20 | H20A | 169.1° | 60.8° |
