YBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.40Å | 1.36Å | |
| C02 | F04 | sing | 1.40Å | 1.37Å | |
| C02 | F03 | sing | 1.40Å | 1.36Å | |
| C02 | C05 | sing | 1.51Å | 1.53Å | |
| C29 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | F07 | sing | 1.35Å | 1.37Å | |
| C06 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.53Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | N27 | sing | 1.36Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N27 | C13 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.53Å | |
| C14 | O26 | doub | 1.22Å | 1.19Å | |
| C14 | N15 | sing | 1.35Å | 1.45Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| S23 | C17 | sing | 1.71Å | 1.63Å | Aromatic |
| S23 | C22 | sing | 1.76Å | 1.60Å | Aromatic |
| C16 | C24 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C24 | N25 | sing | 1.47Å | 1.45Å | |
| C17 | N18 | doub | 1.29Å | 1.39Å | Aromatic |
| C22 | C19 | doub | 1.34Å | 1.42Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.47Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.40Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| N25 | H13 | sing | 1.01Å | 1.00Å | |
| N25 | H14 | sing | 1.01Å | 1.00Å | |
| N27 | H16 | sing | 0.97Å | 1.00Å | |
| O21 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | F04 | 109.5° | 109.5° |
| F01 | C02 | F03 | 109.5° | 109.5° |
| F01 | C02 | C05 | 109.5° | 109.4° |
| F04 | C02 | F03 | 109.5° | 109.5° |
| F04 | C02 | C05 | 109.5° | 109.5° |
| F03 | C02 | C05 | 109.5° | 109.5° |
| C02 | C05 | C29 | 120.0° | 119.8° |
| C02 | C05 | C06 | 120.0° | 119.9° |
| C05 | C29 | C28 | 120.0° | 120.2° |
| C29 | C05 | C06 | 120.0° | 120.3° |
| C05 | C29 | H11 | 120.0° | 119.9° |
| C29 | C28 | C09 | 120.0° | 119.9° |
| C29 | C28 | H6 | 120.0° | 120.1° |
| C28 | C29 | H11 | 120.0° | 119.9° |
| C05 | C06 | F07 | 120.0° | 120.0° |
| C05 | C06 | C08 | 120.0° | 120.1° |
| C28 | C09 | C08 | 120.0° | 119.8° |
| C28 | C09 | C10 | 120.0° | 120.1° |
| C09 | C28 | H6 | 120.0° | 120.0° |
| F07 | C06 | C08 | 120.0° | 119.9° |
| C06 | C08 | C09 | 120.0° | 119.8° |
| C06 | C08 | H7 | 120.0° | 120.1° |
| C08 | C09 | C10 | 119.9° | 120.1° |
| C09 | C08 | H7 | 120.0° | 120.1° |
| C09 | C10 | C11 | 126.3° | 125.8° |
| C09 | C10 | N27 | 126.1° | 125.8° |
| C10 | C11 | C12 | 107.5° | 107.6° |
| C11 | C10 | N27 | 107.6° | 108.4° |
| C10 | C11 | H8 | 126.2° | 126.2° |
| C11 | C12 | C13 | 107.7° | 107.5° |
| C12 | C11 | H8 | 126.3° | 126.2° |
| C11 | C12 | H9 | 126.1° | 126.3° |
| C10 | N27 | C13 | 109.6° | 108.5° |
| C10 | N27 | H16 | 125.2° | 125.7° |
| C12 | C13 | N27 | 107.6° | 108.0° |
| C12 | C13 | C14 | 126.3° | 126.0° |
| C13 | C12 | H9 | 126.2° | 126.3° |
| N27 | C13 | C14 | 126.1° | 126.0° |
| C13 | N27 | H16 | 125.2° | 125.7° |
| C13 | C14 | O26 | 120.1° | 120.0° |
| C13 | C14 | N15 | 119.9° | 120.0° |
| O26 | C14 | N15 | 120.0° | 120.0° |
| C14 | N15 | C16 | 120.1° | 120.0° |
| C14 | N15 | H12 | 119.9° | 120.0° |
| N15 | C16 | C24 | 109.6° | 109.5° |
| N15 | C16 | C17 | 109.7° | 109.5° |
| N15 | C16 | H10 | 109.2° | 109.5° |
| C16 | N15 | H12 | 120.0° | 120.0° |
| C17 | S23 | C22 | 98.8° | 90.3° |
| S23 | C17 | C16 | 125.1° | 124.9° |
| S23 | C17 | N18 | 110.0° | 110.2° |
| S23 | C22 | C19 | 110.0° | 107.9° |
| S23 | C22 | H3 | 125.0° | 126.1° |
| C24 | C16 | C17 | 112.0° | 109.5° |
| C16 | C24 | N25 | 110.3° | 109.5° |
| C16 | C24 | H4 | 109.3° | 109.5° |
| C16 | C24 | H5 | 109.3° | 109.6° |
| C24 | C16 | H10 | 108.2° | 109.4° |
| C16 | C17 | N18 | 124.9° | 124.9° |
| C17 | C16 | H10 | 108.2° | 109.5° |
| N25 | C24 | H4 | 109.3° | 109.4° |
| N25 | C24 | H5 | 109.3° | 109.4° |
| C24 | N25 | H13 | 109.5° | 111.0° |
| C24 | N25 | H14 | 109.4° | 111.0° |
| C17 | N18 | C19 | 111.0° | 117.1° |
| C22 | C19 | N18 | 110.2° | 114.5° |
| C22 | C19 | C20 | 124.9° | 122.7° |
| C19 | C22 | H3 | 125.0° | 126.0° |
| N18 | C19 | C20 | 124.9° | 122.8° |
| C19 | C20 | O21 | 108.4° | 109.5° |
| C19 | C20 | H1 | 109.7° | 109.5° |
| C19 | C20 | H2 | 109.7° | 109.5° |
| O21 | C20 | H1 | 109.7° | 109.5° |
| O21 | C20 | H2 | 109.8° | 109.4° |
| C20 | O21 | H17 | 109.5° | 113.9° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.4° |
| H13 | N25 | H14 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | F04 | F03 | 120.1° | 120.0° |
| F01 | C02 | F04 | C05 | 120.0° | 120.0° |
| F01 | C02 | F03 | C05 | 120.0° | 120.0° |
| F01 | C02 | C05 | C29 | 3.4° | 119.9° |
| F01 | C02 | C05 | C06 | 176.6° | 60.0° |
| F04 | C02 | F03 | C05 | 120.0° | 120.1° |
| F04 | C02 | C05 | C29 | 123.4° | 0.1° |
| F04 | C02 | C05 | C06 | 56.6° | 180.0° |
| F03 | C02 | C05 | C29 | 116.7° | 120.1° |
| F03 | C02 | C05 | C06 | 63.4° | 60.0° |
| C02 | C05 | C29 | C06 | 180.0° | 179.9° |
| C02 | C05 | C29 | C28 | 180.0° | 180.0° |
| C02 | C05 | C06 | F07 | 0.0° | 0.0° |
| C02 | C05 | C06 | C08 | 180.0° | 179.8° |
| C02 | C05 | C29 | H11 | 0.1° | 0.1° |
| C05 | C29 | C28 | H11 | 180.0° | 179.9° |
| C05 | C29 | C28 | C09 | 0.0° | 0.1° |
| C29 | C05 | C06 | F07 | 180.0° | 179.9° |
| C29 | C05 | C06 | C08 | 0.1° | 0.1° |
| C05 | C29 | C28 | H6 | 180.0° | 179.7° |
| C28 | C29 | C05 | C06 | 0.1° | 0.1° |
| C29 | C28 | C09 | H6 | 180.0° | 179.8° |
| C29 | C28 | C09 | C08 | 0.1° | 0.2° |
| C29 | C28 | C09 | C10 | 180.0° | 179.8° |
| C05 | C06 | F07 | C08 | 179.9° | 179.8° |
| C05 | C06 | C08 | C09 | 0.0° | 0.4° |
| C05 | C06 | C08 | H7 | 180.0° | 180.0° |
| C06 | C05 | C29 | H11 | 179.9° | 180.0° |
| C28 | C09 | C08 | C06 | 0.1° | 0.5° |
| C28 | C09 | C08 | C10 | 179.9° | 180.0° |
| C28 | C09 | C10 | C11 | 20.8° | 0.3° |
| C28 | C09 | C10 | N27 | 159.2° | 180.0° |
| C28 | C09 | C08 | H7 | 179.9° | 180.0° |
| C09 | C28 | C29 | H11 | 180.0° | 180.0° |
| F07 | C06 | C08 | C09 | 179.9° | 179.8° |
| F07 | C06 | C08 | H7 | 0.1° | 0.2° |
| C06 | C08 | C09 | H7 | 180.0° | 179.6° |
| C06 | C08 | C09 | C10 | 180.0° | 179.6° |
| C08 | C09 | C10 | C11 | 159.1° | 179.7° |
| C08 | C09 | C10 | N27 | 20.9° | 0.0° |
| C08 | C09 | C28 | H6 | 179.9° | 180.0° |
| C09 | C10 | C11 | N27 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 180.0° | 179.7° |
| C09 | C10 | N27 | C13 | 180.0° | 179.7° |
| C10 | C09 | C28 | H6 | 0.0° | 0.0° |
| C10 | C09 | C08 | H7 | 0.0° | 0.0° |
| C09 | C10 | C11 | H8 | 0.0° | 0.3° |
| C09 | C10 | N27 | H16 | 0.0° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | N27 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | N27 | H16 | 180.0° | 179.7° |
| C12 | C11 | C10 | N27 | 0.0° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | N27 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C10 | N27 | C13 | C12 | 0.0° | 0.0° |
| C10 | N27 | C13 | H16 | 180.0° | 179.7° |
| C10 | N27 | C13 | C14 | 179.9° | 180.0° |
| N27 | C10 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | N27 | C14 | 180.0° | 180.0° |
| C12 | C13 | C14 | O26 | 11.2° | 0.1° |
| C12 | C13 | C14 | N15 | 168.7° | 180.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | N27 | H16 | 180.0° | 179.7° |
| N27 | C13 | C14 | O26 | 168.8° | 180.0° |
| N27 | C13 | C14 | N15 | 11.3° | 0.0° |
| N27 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C14 | O26 | N15 | 179.9° | 180.0° |
| C13 | C14 | N15 | C16 | 180.0° | 180.0° |
| C14 | C13 | C12 | H9 | 0.0° | 0.0° |
| C13 | C14 | N15 | H12 | 0.0° | 0.0° |
| C14 | C13 | N27 | H16 | 0.0° | 0.3° |
| O26 | C14 | N15 | C16 | 0.1° | 0.0° |
| O26 | C14 | N15 | H12 | 179.9° | 180.0° |
| C14 | N15 | C16 | H12 | 180.0° | 180.0° |
| C14 | N15 | C16 | C24 | 62.9° | 85.0° |
| C14 | N15 | C16 | C17 | 60.5° | 155.0° |
| C14 | N15 | C16 | H10 | 178.8° | 35.0° |
| N15 | C16 | C17 | S23 | 2.2° | 45.3° |
| N15 | C16 | C24 | C17 | 121.9° | 120.0° |
| N15 | C16 | C24 | H10 | 118.9° | 120.0° |
| N15 | C16 | C17 | H10 | 119.0° | 120.0° |
| N15 | C16 | C24 | N25 | 87.3° | 55.0° |
| N15 | C16 | C17 | N18 | 177.9° | 135.0° |
| N15 | C16 | C24 | H4 | 32.9° | 65.0° |
| N15 | C16 | C24 | H5 | 152.6° | 175.0° |
| S23 | C17 | C16 | C24 | 124.1° | 74.7° |
| S23 | C17 | C16 | N18 | 179.9° | 179.7° |
| C17 | S23 | C22 | C19 | 0.0° | 0.2° |
| S23 | C17 | N18 | C19 | 0.0° | 0.3° |
| C17 | S23 | C22 | H3 | 179.9° | 179.8° |
| S23 | C17 | C16 | H10 | 116.8° | 165.3° |
| C22 | S23 | C17 | C16 | 180.0° | 179.7° |
| C22 | S23 | C17 | N18 | 0.0° | 0.0° |
| S23 | C22 | C19 | H3 | 180.0° | 179.6° |
| S23 | C22 | C19 | N18 | 0.0° | 0.4° |
| S23 | C22 | C19 | C20 | 180.0° | 179.6° |
| C24 | C16 | C17 | H10 | 119.1° | 119.9° |
| C16 | C24 | N25 | H4 | 120.1° | 120.0° |
| C16 | C24 | N25 | H5 | 120.1° | 120.1° |
| C24 | C16 | C17 | N18 | 56.0° | 104.9° |
| C16 | C24 | H4 | H5 | 119.6° | 120.1° |
| C24 | C16 | N15 | H12 | 117.1° | 95.0° |
| C16 | C24 | N25 | H13 | 180.0° | 179.9° |
| C16 | C24 | N25 | H14 | 60.0° | 56.1° |
| C17 | C16 | C24 | N25 | 150.8° | 175.0° |
| C16 | C17 | N18 | C19 | 179.9° | 180.0° |
| C17 | C16 | C24 | H4 | 89.1° | 55.0° |
| C17 | C16 | C24 | H5 | 30.7° | 65.0° |
| C17 | C16 | N15 | H12 | 119.6° | 25.0° |
| N25 | C24 | H4 | H5 | 119.6° | 119.9° |
| N25 | C24 | C16 | H10 | 31.7° | 65.0° |
| C24 | N25 | H13 | H14 | 120.0° | 124.0° |
| C17 | N18 | C19 | C22 | 0.0° | 0.5° |
| C17 | N18 | C19 | C20 | 180.0° | 179.5° |
| N18 | C17 | C16 | H10 | 63.1° | 15.0° |
| C22 | C19 | N18 | C20 | 180.0° | 180.0° |
| C22 | C19 | C20 | O21 | 88.9° | 0.0° |
| C22 | C19 | C20 | H1 | 151.2° | 120.0° |
| C22 | C19 | C20 | H2 | 30.9° | 119.9° |
| N18 | C19 | C20 | O21 | 91.1° | 180.0° |
| N18 | C19 | C20 | H1 | 28.7° | 60.0° |
| N18 | C19 | C20 | H2 | 149.1° | 60.0° |
| N18 | C19 | C22 | H3 | 180.0° | 179.9° |
| C19 | C20 | O21 | H1 | 119.8° | 120.0° |
| C19 | C20 | O21 | H2 | 119.8° | 120.0° |
| C19 | C20 | H1 | H2 | 120.5° | 120.0° |
| C20 | C19 | C22 | H3 | 0.0° | 0.0° |
| C19 | C20 | O21 | H17 | 180.0° | 180.0° |
| O21 | C20 | H1 | H2 | 120.5° | 120.0° |
| H1 | C20 | O21 | H17 | 60.2° | 60.0° |
| H2 | C20 | O21 | H17 | 60.2° | 60.0° |
| H4 | C24 | C16 | H10 | 151.8° | 175.0° |
| H4 | C24 | N25 | H13 | 59.9° | 59.9° |
| H4 | C24 | N25 | H14 | 179.9° | 176.0° |
| H5 | C24 | C16 | H10 | 88.4° | 55.0° |
| H5 | C24 | N25 | H13 | 59.9° | 60.0° |
| H5 | C24 | N25 | H14 | 60.1° | 64.0° |
| H6 | C28 | C29 | H11 | 0.0° | 0.2° |
| H8 | C11 | C12 | H9 | 0.1° | 0.0° |
| H10 | C16 | N15 | H12 | 1.2° | 145.0° |
