YBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | S02 | sing | 1.66Å | 1.67Å | |
| O04 | S02 | doub | 1.42Å | 1.45Å | |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| S02 | C05 | sing | 1.76Å | 1.81Å | |
| S02 | O03 | doub | 1.42Å | 1.49Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C05 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C08 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.51Å | 1.55Å | |
| C35 | C34 | sing | 1.39Å | 1.36Å | Aromatic |
| C35 | F36 | sing | 1.35Å | 1.34Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C26 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | N16 | sing | 1.36Å | 1.34Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.48Å | 1.40Å | |
| C26 | N25 | doub | 1.32Å | 1.33Å | Aromatic |
| O22 | C20 | doub | 1.22Å | 1.30Å | |
| C32 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| N16 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| N16 | C17 | sing | 1.39Å | 1.35Å | |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| N18 | C17 | doub | 1.29Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.33Å | 1.32Å | Aromatic |
| C17 | S24 | sing | 1.76Å | 1.75Å | Aromatic |
| C20 | C19 | sing | 1.47Å | 1.52Å | |
| C20 | O21 | sing | 1.35Å | 1.29Å | |
| C30 | F31 | sing | 1.35Å | 1.40Å | |
| C30 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| S24 | C23 | sing | 1.71Å | 1.73Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O21 | H15 | sing | 0.97Å | 0.95Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C34 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | S02 | O04 | 105.6° | 106.4° |
| N01 | S02 | C05 | 109.6° | 107.2° |
| N01 | S02 | O03 | 113.2° | 106.4° |
| S02 | N01 | H5 | 109.5° | 120.0° |
| S02 | N01 | H6 | 109.4° | 120.0° |
| O04 | S02 | C05 | 110.3° | 106.4° |
| O04 | S02 | O03 | 111.1° | 123.1° |
| C07 | C06 | C05 | 118.4° | 120.1° |
| C06 | C07 | C08 | 120.2° | 120.0° |
| C07 | C06 | H7 | 120.8° | 120.0° |
| C06 | C07 | H8 | 119.9° | 120.0° |
| C06 | C05 | S02 | 119.2° | 120.1° |
| C06 | C05 | C35 | 120.7° | 120.0° |
| C05 | C06 | H7 | 120.8° | 120.0° |
| C07 | C08 | C09 | 118.5° | 120.0° |
| C07 | C08 | C34 | 120.9° | 120.1° |
| C08 | C07 | H8 | 119.9° | 120.0° |
| C05 | S02 | O03 | 107.1° | 106.4° |
| S02 | C05 | C35 | 120.1° | 120.0° |
| C13 | C14 | C15 | 59.9° | 60.0° |
| C14 | C13 | C12 | 108.0° | 117.5° |
| C14 | C13 | C15 | 60.6° | 60.1° |
| C14 | C13 | H1 | 118.9° | 117.5° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| C13 | C14 | H14 | 120.0° | 117.5° |
| C14 | C15 | C13 | 59.4° | 60.0° |
| C14 | C15 | H2 | 120.1° | 117.5° |
| C14 | C15 | H3 | 120.1° | 117.5° |
| C15 | C14 | H13 | 120.0° | 117.5° |
| C15 | C14 | H14 | 120.0° | 117.5° |
| C05 | C35 | C34 | 121.7° | 119.9° |
| C05 | C35 | F36 | 119.8° | 120.1° |
| C09 | C08 | C34 | 120.6° | 119.9° |
| C08 | C09 | C10 | 111.0° | 109.5° |
| C08 | C09 | H9 | 109.1° | 109.5° |
| C08 | C09 | H10 | 109.1° | 109.5° |
| C08 | C34 | C35 | 118.1° | 120.0° |
| C08 | C34 | H20 | 121.0° | 120.1° |
| C12 | C13 | C15 | 118.0° | 117.5° |
| C13 | C12 | C11 | 112.7° | 109.5° |
| C12 | C13 | H1 | 118.5° | 115.5° |
| C13 | C12 | H11 | 108.7° | 109.5° |
| C13 | C12 | H12 | 108.7° | 109.5° |
| C15 | C13 | H1 | 118.8° | 117.5° |
| C13 | C15 | H2 | 120.1° | 117.5° |
| C13 | C15 | H3 | 120.1° | 117.5° |
| C09 | C10 | C11 | 123.1° | 126.0° |
| C09 | C10 | C26 | 130.8° | 126.1° |
| C10 | C09 | H9 | 109.1° | 109.5° |
| C10 | C09 | H10 | 109.1° | 109.5° |
| C34 | C35 | F36 | 118.5° | 120.0° |
| C35 | C34 | H20 | 120.9° | 120.0° |
| C12 | C11 | C10 | 124.7° | 126.1° |
| C12 | C11 | N16 | 126.7° | 126.1° |
| C11 | C12 | H11 | 108.7° | 109.5° |
| C11 | C12 | H12 | 108.6° | 109.5° |
| C11 | C10 | C26 | 105.9° | 107.9° |
| C10 | C11 | N16 | 108.4° | 107.9° |
| C10 | C26 | C27 | 133.8° | 125.9° |
| C10 | C26 | N25 | 107.6° | 108.1° |
| C11 | N16 | N25 | 108.6° | 108.0° |
| C11 | N16 | C17 | 128.5° | 126.0° |
| C32 | C33 | C27 | 120.1° | 119.9° |
| C33 | C32 | C30 | 119.8° | 120.1° |
| C33 | C32 | H18 | 120.1° | 120.0° |
| C32 | C33 | H19 | 120.0° | 120.0° |
| C33 | C27 | C26 | 123.5° | 120.1° |
| C33 | C27 | C28 | 120.8° | 119.8° |
| C27 | C33 | H19 | 120.0° | 120.1° |
| C27 | C26 | N25 | 118.4° | 126.0° |
| C26 | C27 | C28 | 115.5° | 120.1° |
| C26 | N25 | N16 | 109.2° | 108.2° |
| O22 | C20 | C19 | 117.9° | 120.0° |
| O22 | C20 | O21 | 126.0° | 120.0° |
| C32 | C30 | F31 | 121.6° | 119.9° |
| C32 | C30 | C29 | 119.9° | 120.2° |
| C30 | C32 | H18 | 120.1° | 119.9° |
| N25 | N16 | C17 | 122.7° | 126.0° |
| N16 | C17 | N18 | 129.3° | 125.3° |
| N16 | C17 | S24 | 122.9° | 125.2° |
| C27 | C28 | C29 | 119.2° | 119.9° |
| C27 | C28 | H4 | 120.4° | 120.0° |
| C17 | N18 | C19 | 116.7° | 115.7° |
| N18 | C17 | S24 | 107.5° | 109.5° |
| N18 | C19 | C20 | 121.0° | 122.5° |
| N18 | C19 | C23 | 116.1° | 115.0° |
| C17 | S24 | C23 | 92.7° | 90.7° |
| C19 | C20 | O21 | 116.1° | 120.0° |
| C20 | C19 | C23 | 122.9° | 122.5° |
| C20 | O21 | H15 | 109.5° | 116.9° |
| F31 | C30 | C29 | 118.5° | 119.9° |
| C30 | C29 | C28 | 120.3° | 120.1° |
| C30 | C29 | H17 | 119.8° | 119.9° |
| C19 | C23 | S24 | 107.0° | 109.1° |
| C19 | C23 | H16 | 126.5° | 125.5° |
| C29 | C28 | H4 | 120.4° | 120.1° |
| C28 | C29 | H17 | 119.9° | 119.9° |
| S24 | C23 | H16 | 126.5° | 125.4° |
| H2 | C15 | H3 | 109.5° | 115.6° |
| H5 | N01 | H6 | 109.5° | 120.0° |
| H9 | C09 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | S02 | O04 | C05 | 118.3° | 114.1° |
| N01 | S02 | O04 | O03 | 123.1° | 122.9° |
| N01 | S02 | C05 | C06 | 109.9° | 115.3° |
| N01 | S02 | C05 | O03 | 123.1° | 113.5° |
| N01 | S02 | C05 | C35 | 69.1° | 65.0° |
| S02 | N01 | H5 | H6 | 120.0° | 179.9° |
| O04 | S02 | C05 | C06 | 6.0° | 131.2° |
| O04 | S02 | C05 | O03 | 121.0° | 132.9° |
| O04 | S02 | C05 | C35 | 175.0° | 48.5° |
| O04 | S02 | N01 | H5 | 180.0° | 113.5° |
| O04 | S02 | N01 | H6 | 60.0° | 66.4° |
| C07 | C06 | C05 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C07 | C06 | C05 | S02 | 177.8° | 180.0° |
| C07 | C06 | C05 | C35 | 1.3° | 0.3° |
| C06 | C07 | C08 | C09 | 178.3° | 180.0° |
| C06 | C07 | C08 | C34 | 2.8° | 0.0° |
| C05 | C06 | C07 | C08 | 2.5° | 0.0° |
| C06 | C05 | S02 | C35 | 179.0° | 179.7° |
| C06 | C05 | S02 | O03 | 127.0° | 1.8° |
| C06 | C05 | C35 | C34 | 0.4° | 0.5° |
| C06 | C05 | C35 | F36 | 179.5° | 179.7° |
| C05 | C06 | C07 | H8 | 177.5° | 179.9° |
| C07 | C08 | C09 | C34 | 179.0° | 180.0° |
| C07 | C08 | C09 | C10 | 139.5° | 78.7° |
| C07 | C08 | C34 | C35 | 1.8° | 0.2° |
| C08 | C07 | C06 | H7 | 177.6° | 179.9° |
| C07 | C08 | C09 | H9 | 19.3° | 41.3° |
| C07 | C08 | C09 | H10 | 100.2° | 161.3° |
| C07 | C08 | C34 | H20 | 178.2° | 180.0° |
| S02 | C05 | C35 | C34 | 178.6° | 179.8° |
| S02 | C05 | C35 | F36 | 1.5° | 0.0° |
| C05 | S02 | N01 | H5 | 61.2° | 0.0° |
| C05 | S02 | N01 | H6 | 58.8° | 180.0° |
| S02 | C05 | C06 | H7 | 2.2° | 0.1° |
| O03 | S02 | C05 | C35 | 54.0° | 178.5° |
| O03 | S02 | N01 | H5 | 58.2° | 113.6° |
| O03 | S02 | N01 | H6 | 178.2° | 66.5° |
| C13 | C14 | C15 | H13 | 109.4° | 107.5° |
| C13 | C14 | C15 | H14 | 109.5° | 107.5° |
| C14 | C13 | C12 | C15 | 65.7° | 68.7° |
| C14 | C13 | C12 | H1 | 138.9° | 145.7° |
| C14 | C13 | C15 | H1 | 108.9° | 107.5° |
| C14 | C13 | C12 | C11 | 155.7° | 120.6° |
| C13 | C14 | C15 | H2 | 109.3° | 107.5° |
| C13 | C14 | C15 | H3 | 109.3° | 107.5° |
| C14 | C13 | C12 | H11 | 35.2° | 119.4° |
| C14 | C13 | C12 | H12 | 83.8° | 0.5° |
| C13 | C14 | H13 | H14 | 144.8° | 145.8° |
| C14 | C15 | H2 | H3 | 145.0° | 145.7° |
| C15 | C14 | H13 | H14 | 144.8° | 145.6° |
| C05 | C35 | C34 | C08 | 0.6° | 0.5° |
| C05 | C35 | C34 | F36 | 179.9° | 179.8° |
| C35 | C05 | C06 | H7 | 178.8° | 179.8° |
| C05 | C35 | C34 | H20 | 179.4° | 179.7° |
| C08 | C09 | C10 | H9 | 120.2° | 120.0° |
| C08 | C09 | C10 | H10 | 120.2° | 120.0° |
| C09 | C08 | C34 | C35 | 179.2° | 179.8° |
| C08 | C09 | C10 | C11 | 105.2° | 97.3° |
| C08 | C09 | C10 | C26 | 81.1° | 83.0° |
| C09 | C08 | C07 | H8 | 1.7° | 0.1° |
| C08 | C09 | H9 | H10 | 119.3° | 120.0° |
| C09 | C08 | C34 | H20 | 0.8° | 0.0° |
| C34 | C08 | C09 | C10 | 41.5° | 101.2° |
| C08 | C34 | C35 | H20 | 180.0° | 179.8° |
| C08 | C34 | C35 | F36 | 179.3° | 179.8° |
| C34 | C08 | C07 | H8 | 177.2° | 180.0° |
| C34 | C08 | C09 | H9 | 161.7° | 138.8° |
| C34 | C08 | C09 | H10 | 78.7° | 18.8° |
| C12 | C13 | C15 | H1 | 155.3° | 144.9° |
| C13 | C12 | C11 | H11 | 120.5° | 120.0° |
| C13 | C12 | C11 | H12 | 120.5° | 120.0° |
| C13 | C12 | C11 | C10 | 92.2° | 98.1° |
| C13 | C12 | C11 | N16 | 92.7° | 81.9° |
| C12 | C13 | C15 | H2 | 154.9° | 0.0° |
| C12 | C13 | C15 | H3 | 13.5° | 145.0° |
| C13 | C12 | H11 | H12 | 118.5° | 120.0° |
| C12 | C13 | C14 | H13 | 137.9° | 145.1° |
| C12 | C13 | C14 | H14 | 3.2° | 0.1° |
| C15 | C13 | C12 | C11 | 90.1° | 170.8° |
| C13 | C15 | H2 | H3 | 145.0° | 145.7° |
| C15 | C13 | C12 | H11 | 30.4° | 50.7° |
| C15 | C13 | C12 | H12 | 149.5° | 69.2° |
| C09 | C10 | C11 | C12 | 4.8° | 0.2° |
| C09 | C10 | C11 | C26 | 175.1° | 179.8° |
| C09 | C10 | C11 | N16 | 179.4° | 179.7° |
| C09 | C10 | C26 | C27 | 6.8° | 0.2° |
| C09 | C10 | C26 | N25 | 179.3° | 179.7° |
| C10 | C09 | H9 | H10 | 119.3° | 120.0° |
| F36 | C35 | C34 | H20 | 0.8° | 0.1° |
| C12 | C11 | C10 | N16 | 175.8° | 180.0° |
| C12 | C11 | C10 | C26 | 179.8° | 180.0° |
| C12 | C11 | N16 | N25 | 178.1° | 180.0° |
| C12 | C11 | N16 | C17 | 6.5° | 0.0° |
| C11 | C12 | C13 | H1 | 65.3° | 25.1° |
| C11 | C12 | H11 | H12 | 118.5° | 120.0° |
| C11 | C10 | C26 | C27 | 178.6° | 180.0° |
| C11 | C10 | C26 | N25 | 4.7° | 0.0° |
| C10 | C11 | N16 | N25 | 2.4° | 0.0° |
| C10 | C11 | N16 | C17 | 177.8° | 180.0° |
| C11 | C10 | C09 | H9 | 134.6° | 142.7° |
| C11 | C10 | C09 | H10 | 15.1° | 22.7° |
| C10 | C11 | C12 | H11 | 147.3° | 141.9° |
| C10 | C11 | C12 | H12 | 28.3° | 21.9° |
| C26 | C10 | C11 | N16 | 4.4° | 0.0° |
| C10 | C26 | C27 | C33 | 13.7° | 45.1° |
| C10 | C26 | C27 | N25 | 173.4° | 179.9° |
| C10 | C26 | N25 | N16 | 3.4° | 0.0° |
| C10 | C26 | C27 | C28 | 170.9° | 135.0° |
| C26 | C10 | C09 | H9 | 39.1° | 37.0° |
| C26 | C10 | C09 | H10 | 158.7° | 157.0° |
| C11 | N16 | N25 | C26 | 0.7° | 0.0° |
| C11 | N16 | N25 | C17 | 175.7° | 180.0° |
| C11 | N16 | C17 | N18 | 28.9° | 179.7° |
| C11 | N16 | C17 | S24 | 143.8° | 0.0° |
| N16 | C11 | C12 | H11 | 27.7° | 38.1° |
| N16 | C11 | C12 | H12 | 146.8° | 158.1° |
| C32 | C33 | C27 | H19 | 180.0° | 179.3° |
| C32 | C33 | C27 | C26 | 175.3° | 179.4° |
| C33 | C32 | C30 | H18 | 180.0° | 179.5° |
| C32 | C33 | C27 | C28 | 0.2° | 0.5° |
| C33 | C32 | C30 | F31 | 177.9° | 179.5° |
| C33 | C32 | C30 | C29 | 1.7° | 0.5° |
| C33 | C27 | C26 | C28 | 175.4° | 179.9° |
| C33 | C27 | C26 | N25 | 159.7° | 134.9° |
| C27 | C33 | C32 | C30 | 1.3° | 0.7° |
| C33 | C27 | C28 | C29 | 1.3° | 0.0° |
| C33 | C27 | C28 | H4 | 178.7° | 179.8° |
| C27 | C33 | C32 | H18 | 178.7° | 179.7° |
| C27 | C26 | N25 | N16 | 178.4° | 180.0° |
| C26 | C27 | C28 | C29 | 176.8° | 179.9° |
| C26 | C27 | C28 | H4 | 3.2° | 0.3° |
| C26 | C27 | C33 | H19 | 4.7° | 0.2° |
| C26 | N25 | N16 | C17 | 175.0° | 180.0° |
| N25 | C26 | C27 | C28 | 15.7° | 45.0° |
| O22 | C20 | C19 | N18 | 2.1° | 180.0° |
| O22 | C20 | C19 | O21 | 178.5° | 179.9° |
| O22 | C20 | C19 | C23 | 175.7° | 0.0° |
| O22 | C20 | O21 | H15 | 0.0° | 0.1° |
| C32 | C30 | F31 | C29 | 179.7° | 180.0° |
| C32 | C30 | C29 | C28 | 0.6° | 0.1° |
| C32 | C30 | C29 | H17 | 179.4° | 180.0° |
| C30 | C32 | C33 | H19 | 178.6° | 180.0° |
| N25 | N16 | C17 | N18 | 156.3° | 0.3° |
| N25 | N16 | C17 | S24 | 31.0° | 180.0° |
| N16 | C17 | N18 | S24 | 173.5° | 179.8° |
| N16 | C17 | N18 | C19 | 176.0° | 179.8° |
| N16 | C17 | S24 | C23 | 176.5° | 179.8° |
| C27 | C28 | C29 | C30 | 0.9° | 0.2° |
| C27 | C28 | C29 | H4 | 180.0° | 179.8° |
| C27 | C28 | C29 | H17 | 179.1° | 179.8° |
| C28 | C27 | C33 | H19 | 179.8° | 179.7° |
| C17 | N18 | C19 | C20 | 179.0° | 179.9° |
| C17 | N18 | C19 | C23 | 1.1° | 0.0° |
| N18 | C17 | S24 | C23 | 2.5° | 0.0° |
| C19 | N18 | C17 | S24 | 2.5° | 0.0° |
| N18 | C19 | C20 | C23 | 177.8° | 179.9° |
| N18 | C19 | C20 | O21 | 179.4° | 0.1° |
| N18 | C19 | C23 | S24 | 0.9° | 0.0° |
| N18 | C19 | C23 | H16 | 179.0° | 180.0° |
| C17 | S24 | C23 | C19 | 1.9° | 0.0° |
| C17 | S24 | C23 | H16 | 178.0° | 180.0° |
| C20 | C19 | C23 | S24 | 176.9° | 180.0° |
| C19 | C20 | O21 | H15 | 178.4° | 180.0° |
| C20 | C19 | C23 | H16 | 3.1° | 0.0° |
| O21 | C20 | C19 | C23 | 2.8° | 180.0° |
| F31 | C30 | C29 | C28 | 179.1° | 179.9° |
| F31 | C30 | C29 | H17 | 0.9° | 0.0° |
| F31 | C30 | C32 | H18 | 2.0° | 0.1° |
| C30 | C29 | C28 | H17 | 180.0° | 179.9° |
| C30 | C29 | C28 | H4 | 179.1° | 180.0° |
| C29 | C30 | C32 | H18 | 178.3° | 179.9° |
| C19 | C23 | S24 | H16 | 180.0° | 180.0° |
| H1 | C13 | C15 | H2 | 0.4° | 145.0° |
| H1 | C13 | C15 | H3 | 141.8° | 0.0° |
| H1 | C13 | C12 | H11 | 174.2° | 94.9° |
| H1 | C13 | C12 | H12 | 55.2° | 145.1° |
| H1 | C13 | C14 | H13 | 0.8° | 0.1° |
| H1 | C13 | C14 | H14 | 141.9° | 145.0° |
| H2 | C15 | C14 | H13 | 0.1° | 145.0° |
| H2 | C15 | C14 | H14 | 141.2° | 0.0° |
| H3 | C15 | C14 | H13 | 141.2° | 0.1° |
| H3 | C15 | C14 | H14 | 0.1° | 145.0° |
| H4 | C28 | C29 | H17 | 0.9° | 0.0° |
| H7 | C06 | C07 | H8 | 2.4° | 0.0° |
| H18 | C32 | C33 | H19 | 1.3° | 0.5° |
