Y4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.50Å | 1.49Å | |
| C30 | C24 | sing | 1.52Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.20Å | |
| C29 | C28 | doub | 1.29Å | 1.33Å | |
| C24 | C23 | sing | 1.52Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C02 | N03 | sing | 1.34Å | 1.40Å | |
| C02 | C06 | sing | 1.51Å | 1.53Å | |
| N03 | C04 | sing | 1.47Å | 1.45Å | |
| C21 | O20 | sing | 1.45Å | 1.43Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C28 | C26 | sing | 1.51Å | 1.50Å | |
| O31 | C19 | doub | 1.22Å | 1.22Å | |
| C23 | C22 | sing | 1.53Å | 1.56Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| O20 | C19 | sing | 1.35Å | 1.40Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.55Å | 1.54Å | |
| C19 | N18 | sing | 1.35Å | 1.38Å | |
| C04 | C05 | sing | 1.54Å | 1.54Å | |
| C22 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | sing | 1.54Å | 1.54Å | |
| C17 | C15 | sing | 1.53Å | 1.51Å | |
| C07 | C08 | sing | 1.53Å | 1.58Å | |
| N18 | C13 | sing | 1.46Å | 1.47Å | |
| C13 | C12 | sing | 1.51Å | 1.57Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N11 | C12 | sing | 1.35Å | 1.41Å | |
| N11 | C08 | sing | 1.47Å | 1.48Å | |
| C12 | O32 | doub | 1.21Å | 1.20Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C09 | O10 | sing | 1.43Å | 1.41Å | |
| N11 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| N18 | H4 | sing | 0.97Å | 1.00Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C05 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C09 | H44 | sing | 1.09Å | 1.10Å | |
| C09 | S1 | sing | 1.81Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | H35 | sing | 1.08Å | 1.08Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| N03 | H38 | sing | 0.97Å | 1.00Å | |
| O10 | H39 | sing | 0.97Å | 0.95Å | |
| S1 | O2 | doub | 1.42Å | 1.10Å | |
| S1 | O3 | sing | 1.52Å | 1.10Å | |
| S1 | O1 | doub | 1.42Å | 1.10Å | |
| O3 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | C24 | 112.3° | 111.4° |
| C30 | C29 | C28 | 123.7° | 124.7° |
| C30 | C29 | H35 | 118.2° | 117.7° |
| C29 | C30 | H36 | 108.8° | 109.1° |
| C29 | C30 | H37 | 108.8° | 109.1° |
| C30 | C24 | C23 | 111.6° | 111.9° |
| C30 | C24 | C25 | 110.5° | 109.8° |
| C30 | C24 | H10 | 107.8° | 107.6° |
| C24 | C30 | H36 | 108.7° | 109.1° |
| C24 | C30 | H37 | 108.7° | 109.1° |
| O01 | C02 | N03 | 124.1° | 125.0° |
| O01 | C02 | C06 | 128.4° | 124.9° |
| C29 | C28 | C26 | 121.2° | 123.3° |
| C29 | C28 | H34 | 119.4° | 118.3° |
| C28 | C29 | H35 | 118.1° | 117.6° |
| C23 | C24 | C25 | 110.8° | 111.0° |
| C24 | C23 | C22 | 117.1° | 111.1° |
| C24 | C23 | H8 | 107.5° | 109.2° |
| C24 | C23 | H9 | 107.5° | 109.1° |
| C23 | C24 | H10 | 107.9° | 108.2° |
| C24 | C25 | C26 | 107.6° | 108.4° |
| C25 | C24 | H10 | 108.1° | 108.2° |
| C24 | C25 | H11 | 110.0° | 109.7° |
| C24 | C25 | H12 | 109.9° | 109.7° |
| N03 | C02 | C06 | 107.5° | 110.1° |
| C02 | N03 | C04 | 114.6° | 111.3° |
| C02 | N03 | H38 | 122.7° | 124.3° |
| C02 | C06 | C07 | 114.4° | 110.5° |
| C02 | C06 | C05 | 103.9° | 104.2° |
| C02 | C06 | H20 | 108.7° | 110.5° |
| N03 | C04 | C05 | 103.3° | 105.4° |
| N03 | C04 | H16 | 111.0° | 110.2° |
| N03 | C04 | H17 | 111.0° | 110.3° |
| C04 | N03 | H38 | 122.7° | 124.4° |
| O20 | C21 | C22 | 118.1° | 109.5° |
| C21 | O20 | C19 | 116.5° | 117.1° |
| O20 | C21 | H5 | 107.2° | 109.4° |
| O20 | C21 | H6 | 107.2° | 109.5° |
| C21 | C22 | C23 | 112.8° | 109.5° |
| C21 | C22 | C27 | 114.0° | 109.5° |
| C22 | C21 | H5 | 107.3° | 109.5° |
| C22 | C21 | H6 | 107.3° | 109.5° |
| C21 | C22 | H7 | 107.3° | 109.5° |
| C28 | C26 | C25 | 106.1° | 109.1° |
| C28 | C26 | C27 | 111.8° | 107.7° |
| C28 | C26 | H13 | 109.0° | 111.0° |
| C26 | C28 | H34 | 119.4° | 118.4° |
| O31 | C19 | O20 | 119.3° | 120.0° |
| O31 | C19 | N18 | 122.4° | 120.0° |
| C23 | C22 | C27 | 107.7° | 109.4° |
| C23 | C22 | H7 | 107.2° | 109.5° |
| C22 | C23 | H8 | 107.5° | 109.1° |
| C22 | C23 | H9 | 107.6° | 109.2° |
| C25 | C26 | C27 | 112.6° | 107.9° |
| C26 | C25 | H11 | 109.9° | 109.6° |
| C26 | C25 | H12 | 109.9° | 109.7° |
| C25 | C26 | H13 | 108.8° | 110.5° |
| O20 | C19 | N18 | 118.3° | 120.0° |
| C07 | C06 | C05 | 112.1° | 110.5° |
| C06 | C07 | C08 | 113.6° | 109.5° |
| C07 | C06 | H20 | 108.8° | 110.4° |
| C06 | C07 | H21 | 108.4° | 109.5° |
| C06 | C07 | H22 | 108.5° | 109.5° |
| C06 | C05 | C04 | 106.6° | 101.8° |
| C06 | C05 | H18 | 110.2° | 111.0° |
| C06 | C05 | H19 | 110.2° | 111.0° |
| C05 | C06 | H20 | 108.7° | 110.6° |
| C19 | N18 | C13 | 120.4° | 120.0° |
| C19 | N18 | H4 | 119.8° | 119.9° |
| C05 | C04 | H16 | 111.0° | 110.2° |
| C05 | C04 | H17 | 111.0° | 110.3° |
| C04 | C05 | H18 | 110.2° | 110.9° |
| C04 | C05 | H19 | 110.2° | 111.0° |
| C22 | C27 | C26 | 117.8° | 108.0° |
| C27 | C22 | H7 | 107.5° | 109.5° |
| C22 | C27 | H14 | 107.4° | 109.8° |
| C22 | C27 | H15 | 107.3° | 109.7° |
| C27 | C26 | H13 | 108.5° | 110.6° |
| C26 | C27 | H14 | 107.3° | 109.8° |
| C26 | C27 | H15 | 107.4° | 109.8° |
| C17 | C15 | C14 | 113.0° | 109.5° |
| C17 | C15 | C16 | 107.9° | 109.5° |
| C17 | C15 | H27 | 108.4° | 109.5° |
| C15 | C17 | H31 | 109.5° | 109.5° |
| C15 | C17 | H32 | 109.5° | 109.5° |
| C15 | C17 | H33 | 109.4° | 109.5° |
| C07 | C08 | N11 | 110.9° | 109.4° |
| C07 | C08 | C09 | 109.3° | 109.5° |
| C08 | C07 | H21 | 108.4° | 109.4° |
| C08 | C07 | H22 | 108.4° | 109.4° |
| C07 | C08 | H23 | 108.8° | 109.5° |
| N18 | C13 | C12 | 110.1° | 109.5° |
| N18 | C13 | C14 | 111.1° | 109.5° |
| C13 | N18 | H4 | 119.8° | 120.1° |
| N18 | C13 | H26 | 109.0° | 109.5° |
| C12 | C13 | C14 | 110.5° | 109.5° |
| C13 | C12 | N11 | 118.6° | 120.0° |
| C13 | C12 | O32 | 120.6° | 120.0° |
| C12 | C13 | H26 | 107.8° | 109.4° |
| C13 | C14 | C15 | 114.4° | 109.5° |
| C13 | C14 | H2 | 108.2° | 109.5° |
| C13 | C14 | H3 | 108.2° | 109.5° |
| C14 | C13 | H26 | 108.2° | 109.5° |
| C12 | N11 | C08 | 121.1° | 120.0° |
| N11 | C12 | O32 | 120.7° | 120.0° |
| C12 | N11 | H1 | 119.5° | 120.0° |
| N11 | C08 | C09 | 108.4° | 109.5° |
| C08 | N11 | H1 | 119.5° | 120.0° |
| N11 | C08 | H23 | 110.0° | 109.4° |
| C08 | C09 | O10 | 105.1° | 109.5° |
| C09 | C08 | H23 | 109.3° | 109.5° |
| C08 | C09 | H44 | 107.2° | 109.4° |
| C08 | C09 | S1 | 110.5° | 109.5° |
| C14 | C15 | C16 | 110.9° | 109.5° |
| C15 | C14 | H2 | 108.2° | 109.5° |
| C15 | C14 | H3 | 108.2° | 109.4° |
| C14 | C15 | H27 | 108.3° | 109.4° |
| C16 | C15 | H27 | 108.1° | 109.5° |
| C15 | C16 | H28 | 109.5° | 109.5° |
| C15 | C16 | H29 | 109.5° | 109.4° |
| C15 | C16 | H30 | 109.5° | 109.5° |
| O10 | C09 | H44 | 108.7° | 109.5° |
| O10 | C09 | S1 | 110.5° | 109.5° |
| C09 | O10 | H39 | 109.5° | 114.0° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H8 | C23 | H9 | 109.5° | 109.1° |
| H11 | C25 | H12 | 109.5° | 109.7° |
| H14 | C27 | H15 | 109.5° | 109.8° |
| H16 | C04 | H17 | 109.5° | 110.3° |
| H18 | C05 | H19 | 109.5° | 110.9° |
| H21 | C07 | H22 | 109.5° | 109.5° |
| H44 | C09 | S1 | 114.3° | 109.4° |
| C09 | S1 | O2 | 109.5° | 110.5° |
| C09 | S1 | O3 | 109.5° | 104.5° |
| C09 | S1 | O1 | 109.4° | 110.5° |
| H28 | C16 | H29 | 109.4° | 109.5° |
| H28 | C16 | H30 | 109.4° | 109.4° |
| H29 | C16 | H30 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.5° | 109.4° |
| H31 | C17 | H33 | 109.5° | 109.5° |
| H32 | C17 | H33 | 109.5° | 109.5° |
| H36 | C30 | H37 | 109.5° | 109.1° |
| O2 | S1 | O3 | 109.4° | 104.3° |
| O2 | S1 | O1 | 109.5° | 121.0° |
| O3 | S1 | O1 | 109.5° | 104.3° |
| S1 | O3 | H24 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | C24 | H36 | 120.4° | 120.5° |
| C29 | C30 | C24 | H37 | 120.4° | 120.5° |
| C30 | C29 | C28 | H35 | 180.0° | 179.9° |
| C29 | C30 | C24 | C23 | 100.9° | 80.8° |
| C29 | C30 | C24 | C25 | 22.8° | 43.0° |
| C30 | C29 | C28 | C26 | 14.2° | 1.3° |
| C29 | C30 | C24 | H10 | 140.8° | 160.5° |
| C30 | C29 | C28 | H34 | 165.8° | 178.8° |
| C29 | C30 | H36 | H37 | 118.7° | 119.0° |
| C24 | C30 | C29 | C28 | 16.5° | 11.4° |
| C30 | C24 | C23 | C25 | 123.6° | 123.1° |
| C30 | C24 | C23 | H10 | 118.3° | 118.4° |
| C30 | C24 | C25 | H10 | 117.8° | 117.2° |
| C30 | C24 | C23 | C22 | 67.0° | 67.4° |
| C30 | C24 | C25 | C26 | 63.6° | 65.6° |
| C30 | C24 | C23 | H8 | 171.9° | 53.0° |
| C30 | C24 | C23 | H9 | 54.1° | 172.2° |
| C30 | C24 | C25 | H11 | 56.1° | 54.1° |
| C30 | C24 | C25 | H12 | 176.7° | 174.7° |
| C24 | C30 | C29 | H35 | 163.5° | 168.7° |
| C24 | C30 | H36 | H37 | 118.7° | 119.1° |
| O01 | C02 | N03 | C06 | 179.9° | 179.7° |
| O01 | C02 | N03 | C04 | 179.6° | 179.9° |
| O01 | C02 | C06 | C07 | 45.4° | 77.8° |
| O01 | C02 | C06 | C05 | 167.9° | 163.5° |
| O01 | C02 | C06 | H20 | 76.5° | 44.7° |
| O01 | C02 | N03 | H38 | 0.4° | 0.1° |
| C29 | C28 | C26 | H34 | 180.0° | 180.0° |
| C29 | C28 | C26 | C25 | 27.1° | 22.8° |
| C29 | C28 | C26 | C27 | 95.9° | 94.1° |
| C29 | C28 | C26 | H13 | 144.1° | 144.8° |
| C28 | C29 | C30 | H36 | 136.9° | 131.9° |
| C28 | C29 | C30 | H37 | 103.9° | 109.1° |
| C23 | C24 | C25 | H10 | 118.1° | 118.6° |
| C24 | C23 | C22 | C21 | 83.4° | 63.1° |
| C24 | C23 | C22 | H8 | 121.1° | 120.4° |
| C24 | C23 | C22 | H9 | 121.1° | 120.4° |
| C23 | C24 | C25 | C26 | 60.6° | 58.6° |
| C24 | C23 | C22 | C27 | 43.3° | 56.9° |
| C24 | C23 | C22 | H7 | 158.7° | 176.9° |
| C24 | C23 | H8 | H9 | 116.5° | 119.2° |
| C23 | C24 | C25 | H11 | 179.7° | 178.3° |
| C23 | C24 | C25 | H12 | 59.1° | 61.1° |
| C23 | C24 | C30 | H36 | 138.7° | 39.7° |
| C23 | C24 | C30 | H37 | 19.6° | 158.7° |
| C24 | C25 | C26 | C28 | 64.6° | 53.5° |
| C25 | C24 | C23 | C22 | 56.6° | 55.7° |
| C24 | C25 | C26 | H11 | 119.7° | 119.8° |
| C24 | C25 | C26 | H12 | 119.7° | 119.7° |
| C24 | C25 | C26 | C27 | 58.0° | 63.3° |
| C25 | C24 | C23 | H8 | 64.6° | 176.1° |
| C25 | C24 | C23 | H9 | 177.7° | 64.8° |
| C24 | C25 | H11 | H12 | 120.9° | 120.5° |
| C24 | C25 | C26 | H13 | 178.2° | 175.8° |
| C25 | C24 | C30 | H36 | 97.6° | 163.4° |
| C25 | C24 | C30 | H37 | 143.3° | 77.5° |
| C02 | N03 | C04 | H38 | 180.0° | 179.9° |
| N03 | C02 | C06 | C07 | 134.5° | 102.4° |
| N03 | C02 | C06 | C05 | 12.0° | 16.2° |
| C02 | N03 | C04 | C05 | 12.7° | 17.0° |
| C02 | N03 | C04 | H16 | 106.3° | 101.9° |
| C02 | N03 | C04 | H17 | 131.7° | 136.0° |
| N03 | C02 | C06 | H20 | 103.6° | 135.1° |
| C06 | C02 | N03 | C04 | 0.5° | 0.4° |
| C02 | C06 | C07 | C05 | 117.9° | 114.8° |
| C02 | C06 | C07 | H20 | 121.9° | 122.6° |
| C02 | C06 | C05 | H20 | 115.7° | 118.7° |
| C02 | C06 | C05 | C04 | 19.4° | 24.8° |
| C02 | C06 | C07 | C08 | 174.2° | 66.5° |
| C02 | C06 | C05 | H18 | 100.2° | 93.3° |
| C02 | C06 | C05 | H19 | 139.0° | 143.0° |
| C02 | C06 | C07 | H21 | 65.2° | 173.6° |
| C02 | C06 | C07 | H22 | 53.6° | 53.5° |
| C06 | C02 | N03 | H38 | 179.5° | 179.7° |
| N03 | C04 | C05 | C06 | 19.6° | 25.4° |
| N03 | C04 | C05 | H16 | 119.0° | 119.0° |
| N03 | C04 | C05 | H17 | 119.0° | 119.1° |
| N03 | C04 | H16 | H17 | 122.8° | 122.0° |
| N03 | C04 | C05 | H18 | 100.0° | 92.7° |
| N03 | C04 | C05 | H19 | 139.1° | 143.6° |
| O20 | C21 | C22 | H5 | 121.2° | 119.9° |
| O20 | C21 | C22 | H6 | 121.2° | 120.1° |
| C21 | O20 | C19 | O31 | 15.7° | 0.0° |
| O20 | C21 | C22 | C23 | 176.7° | 113.8° |
| C21 | O20 | C19 | N18 | 163.2° | 179.9° |
| O20 | C21 | C22 | C27 | 60.1° | 126.3° |
| O20 | C21 | H5 | H6 | 116.0° | 120.0° |
| O20 | C21 | C22 | H7 | 58.8° | 6.3° |
| C21 | C22 | C23 | C27 | 126.7° | 120.0° |
| C21 | C22 | C23 | H7 | 117.9° | 120.1° |
| C22 | C21 | O20 | C19 | 103.9° | 180.0° |
| C21 | C22 | C27 | H7 | 118.7° | 120.0° |
| C21 | C22 | C27 | C26 | 86.0° | 58.4° |
| C22 | C21 | H5 | H6 | 116.1° | 120.1° |
| C21 | C22 | C23 | H8 | 155.5° | 57.3° |
| C21 | C22 | C23 | H9 | 37.7° | 176.5° |
| C21 | C22 | C27 | H14 | 152.8° | 178.1° |
| C21 | C22 | C27 | H15 | 35.2° | 61.2° |
| C28 | C26 | C25 | C27 | 122.6° | 116.8° |
| C28 | C26 | C25 | H13 | 117.2° | 122.3° |
| C28 | C26 | C27 | C22 | 68.7° | 52.5° |
| C28 | C26 | C27 | H13 | 120.3° | 121.4° |
| C28 | C26 | C25 | H11 | 55.1° | 66.3° |
| C28 | C26 | C25 | H12 | 175.7° | 173.2° |
| C28 | C26 | C27 | H14 | 170.1° | 172.2° |
| C28 | C26 | C27 | H15 | 52.5° | 67.1° |
| C26 | C28 | C29 | H35 | 165.8° | 178.8° |
| O31 | C19 | O20 | N18 | 178.9° | 180.0° |
| O31 | C19 | N18 | C13 | 11.1° | 0.0° |
| O31 | C19 | N18 | H4 | 168.9° | 180.0° |
| C23 | C22 | C27 | H7 | 115.3° | 120.0° |
| C23 | C22 | C27 | C26 | 40.0° | 61.5° |
| C23 | C22 | C21 | H5 | 62.1° | 6.2° |
| C23 | C22 | C21 | H6 | 55.4° | 126.2° |
| C22 | C23 | H8 | H9 | 116.6° | 119.3° |
| C22 | C23 | C24 | H10 | 174.7° | 174.3° |
| C23 | C22 | C27 | H14 | 81.2° | 58.1° |
| C23 | C22 | C27 | H15 | 161.2° | 178.9° |
| C25 | C26 | C27 | C22 | 50.6° | 65.2° |
| C25 | C26 | C27 | H13 | 120.4° | 120.9° |
| C26 | C25 | C24 | H10 | 178.6° | 177.2° |
| C26 | C25 | H11 | H12 | 120.8° | 120.5° |
| C25 | C26 | C27 | H14 | 70.6° | 54.5° |
| C25 | C26 | C27 | H15 | 171.8° | 175.2° |
| C25 | C26 | C28 | H34 | 152.9° | 157.2° |
| O20 | C19 | N18 | C13 | 167.7° | 180.0° |
| O20 | C19 | N18 | H4 | 12.2° | 0.0° |
| C19 | O20 | C21 | H5 | 134.9° | 60.0° |
| C19 | O20 | C21 | H6 | 17.4° | 59.9° |
| C07 | C06 | C05 | H20 | 120.3° | 122.5° |
| C07 | C06 | C05 | C04 | 143.4° | 93.9° |
| C06 | C07 | C08 | H21 | 120.6° | 120.0° |
| C06 | C07 | C08 | H22 | 120.6° | 120.0° |
| C06 | C07 | C08 | N11 | 61.7° | 67.9° |
| C06 | C07 | C08 | C09 | 178.8° | 172.1° |
| C07 | C06 | C05 | H18 | 23.9° | 148.0° |
| C07 | C06 | C05 | H19 | 97.0° | 24.2° |
| C06 | C07 | H21 | H22 | 118.2° | 120.1° |
| C06 | C07 | C08 | H23 | 59.5° | 52.0° |
| C06 | C05 | C04 | H18 | 119.6° | 118.1° |
| C06 | C05 | C04 | H19 | 119.5° | 118.2° |
| C05 | C06 | C07 | C08 | 67.8° | 178.8° |
| C06 | C05 | C04 | H16 | 99.5° | 93.5° |
| C06 | C05 | C04 | H17 | 138.6° | 144.5° |
| C06 | C05 | H18 | H19 | 121.3° | 123.8° |
| C05 | C06 | C07 | H21 | 52.7° | 58.8° |
| C05 | C06 | C07 | H22 | 171.6° | 61.3° |
| C19 | N18 | C13 | H4 | 180.0° | 180.0° |
| C19 | N18 | C13 | C12 | 56.0° | 155.0° |
| C19 | N18 | C13 | C14 | 178.8° | 85.0° |
| C19 | N18 | C13 | H26 | 62.0° | 35.0° |
| C05 | C04 | H16 | H17 | 122.8° | 122.0° |
| C04 | C05 | H18 | H19 | 121.3° | 123.8° |
| C04 | C05 | C06 | H20 | 96.2° | 143.5° |
| C05 | C04 | N03 | H38 | 167.3° | 163.1° |
| C22 | C27 | C26 | H14 | 121.2° | 119.6° |
| C22 | C27 | C26 | H15 | 121.2° | 119.6° |
| C27 | C22 | C21 | H5 | 61.2° | 113.8° |
| C27 | C22 | C21 | H6 | 178.7° | 6.3° |
| C27 | C22 | C23 | H8 | 77.8° | 177.3° |
| C27 | C22 | C23 | H9 | 164.4° | 63.5° |
| C22 | C27 | C26 | H13 | 171.0° | 173.9° |
| C22 | C27 | H14 | H15 | 116.2° | 120.7° |
| C26 | C27 | C22 | H7 | 155.3° | 178.5° |
| C27 | C26 | C25 | H11 | 177.7° | 176.9° |
| C27 | C26 | C25 | H12 | 61.7° | 56.4° |
| C26 | C27 | H14 | H15 | 116.2° | 120.8° |
| C27 | C26 | C28 | H34 | 84.1° | 85.9° |
| C17 | C15 | C14 | C13 | 57.1° | 65.0° |
| C17 | C15 | C14 | C16 | 121.4° | 120.0° |
| C17 | C15 | C14 | H27 | 120.1° | 120.0° |
| C17 | C15 | C16 | H27 | 117.1° | 120.0° |
| C17 | C15 | C14 | H2 | 177.8° | 174.9° |
| C17 | C15 | C14 | H3 | 63.7° | 55.0° |
| C17 | C15 | C16 | H28 | 180.0° | 60.0° |
| C17 | C15 | C16 | H29 | 60.0° | 60.0° |
| C17 | C15 | C16 | H30 | 60.0° | 180.0° |
| C15 | C17 | H31 | H32 | 120.0° | 120.0° |
| C15 | C17 | H31 | H33 | 120.0° | 120.0° |
| C15 | C17 | H32 | H33 | 120.0° | 120.0° |
| C07 | C08 | N11 | C12 | 110.9° | 157.7° |
| C07 | C08 | N11 | C09 | 120.0° | 120.0° |
| C07 | C08 | N11 | H23 | 120.5° | 120.0° |
| C07 | C08 | C09 | H23 | 119.0° | 120.0° |
| C07 | C08 | C09 | O10 | 174.9° | 53.2° |
| C07 | C08 | N11 | H1 | 69.1° | 22.0° |
| C08 | C07 | C06 | H20 | 52.4° | 56.1° |
| C08 | C07 | H21 | H22 | 118.1° | 119.9° |
| C07 | C08 | C09 | H44 | 59.4° | 173.3° |
| C07 | C08 | C09 | S1 | 65.8° | 66.8° |
| N18 | C13 | C12 | C14 | 123.2° | 120.0° |
| N18 | C13 | C12 | H26 | 118.8° | 120.0° |
| N18 | C13 | C14 | H26 | 119.7° | 120.0° |
| N18 | C13 | C12 | N11 | 138.6° | 180.0° |
| N18 | C13 | C12 | O32 | 38.5° | 0.0° |
| N18 | C13 | C14 | C15 | 56.4° | 65.0° |
| N18 | C13 | C14 | H2 | 64.3° | 55.0° |
| N18 | C13 | C14 | H3 | 177.1° | 175.0° |
| C12 | C13 | C14 | H26 | 117.8° | 120.0° |
| C13 | C12 | N11 | O32 | 177.2° | 180.0° |
| C13 | C12 | N11 | C08 | 178.9° | 174.9° |
| C12 | C13 | C14 | C15 | 179.0° | 175.0° |
| C13 | C12 | N11 | H1 | 1.1° | 5.4° |
| C12 | C13 | C14 | H2 | 58.2° | 65.0° |
| C12 | C13 | C14 | H3 | 60.3° | 55.0° |
| C12 | C13 | N18 | H4 | 124.0° | 25.0° |
| C14 | C13 | C12 | N11 | 98.2° | 60.0° |
| C14 | C13 | C12 | O32 | 84.7° | 120.0° |
| C13 | C14 | C15 | H2 | 120.7° | 120.1° |
| C13 | C14 | C15 | H3 | 120.7° | 120.0° |
| C13 | C14 | C15 | C16 | 178.5° | 175.0° |
| C13 | C14 | H2 | H3 | 117.7° | 120.0° |
| C14 | C13 | N18 | H4 | 1.2° | 95.0° |
| C13 | C14 | C15 | H27 | 63.0° | 55.0° |
| C12 | N11 | C08 | H1 | 180.0° | 179.7° |
| C12 | N11 | C08 | C09 | 129.0° | 82.3° |
| C12 | N11 | C08 | H23 | 9.6° | 37.7° |
| N11 | C12 | C13 | H26 | 19.8° | 60.1° |
| C08 | N11 | C12 | O32 | 1.7° | 5.0° |
| N11 | C08 | C09 | H23 | 119.9° | 120.0° |
| N11 | C08 | C09 | O10 | 64.0° | 66.7° |
| N11 | C08 | C07 | H21 | 177.7° | 172.0° |
| N11 | C08 | C07 | H22 | 58.9° | 52.1° |
| N11 | C08 | C09 | H44 | 179.6° | 53.3° |
| N11 | C08 | C09 | S1 | 55.3° | 173.2° |
| O32 | C12 | N11 | H1 | 178.3° | 174.7° |
| O32 | C12 | C13 | H26 | 157.3° | 120.0° |
| C08 | C09 | O10 | H44 | 114.5° | 120.0° |
| C08 | C09 | O10 | S1 | 119.3° | 120.0° |
| C09 | C08 | N11 | H1 | 51.0° | 98.0° |
| C09 | C08 | C07 | H21 | 58.2° | 52.1° |
| C09 | C08 | C07 | H22 | 60.6° | 67.9° |
| C08 | C09 | H44 | S1 | 122.8° | 119.9° |
| C08 | C09 | O10 | H39 | 90.7° | 60.0° |
| C08 | C09 | S1 | O2 | 180.0° | 167.2° |
| C08 | C09 | S1 | O3 | 60.0° | 55.6° |
| C08 | C09 | S1 | O1 | 60.0° | 56.0° |
| C14 | C15 | C16 | H27 | 118.6° | 119.9° |
| C15 | C14 | H2 | H3 | 117.8° | 119.9° |
| C15 | C14 | C13 | H26 | 63.3° | 55.0° |
| C14 | C15 | C16 | H28 | 55.6° | 60.0° |
| C14 | C15 | C16 | H29 | 64.4° | 179.9° |
| C14 | C15 | C16 | H30 | 175.6° | 60.0° |
| C14 | C15 | C17 | H31 | 180.0° | 60.0° |
| C14 | C15 | C17 | H32 | 60.0° | 179.9° |
| C14 | C15 | C17 | H33 | 60.0° | 60.0° |
| C16 | C15 | C14 | H2 | 60.8° | 54.9° |
| C16 | C15 | C14 | H3 | 57.8° | 65.0° |
| C15 | C16 | H28 | H29 | 120.0° | 120.0° |
| C15 | C16 | H28 | H30 | 120.0° | 120.0° |
| C15 | C16 | H29 | H30 | 120.0° | 120.0° |
| C16 | C15 | C17 | H31 | 56.9° | 180.0° |
| C16 | C15 | C17 | H32 | 63.1° | 60.1° |
| C16 | C15 | C17 | H33 | 176.9° | 60.0° |
| O10 | C09 | C08 | H23 | 55.9° | 173.3° |
| O10 | C09 | H44 | S1 | 124.0° | 120.1° |
| O10 | C09 | S1 | O2 | 64.0° | 72.7° |
| O10 | C09 | S1 | O3 | 176.0° | 175.7° |
| O10 | C09 | S1 | O1 | 56.0° | 64.0° |
| H1 | N11 | C08 | H23 | 170.4° | 142.0° |
| H2 | C14 | C13 | H26 | 176.0° | 175.0° |
| H2 | C14 | C15 | H27 | 57.7° | 65.1° |
| H3 | C14 | C13 | H26 | 57.5° | 65.0° |
| H3 | C14 | C15 | H27 | 176.2° | 175.0° |
| H4 | N18 | C13 | H26 | 118.0° | 145.0° |
| H5 | C21 | C22 | H7 | 180.0° | 126.2° |
| H6 | C21 | C22 | H7 | 62.5° | 113.8° |
| H7 | C22 | C23 | H8 | 37.6° | 62.7° |
| H7 | C22 | C23 | H9 | 80.2° | 56.5° |
| H7 | C22 | C27 | H14 | 34.1° | 61.9° |
| H7 | C22 | C27 | H15 | 83.5° | 58.9° |
| H8 | C23 | C24 | H10 | 53.6° | 65.4° |
| H9 | C23 | C24 | H10 | 64.2° | 53.8° |
| H10 | C24 | C25 | H11 | 61.7° | 63.1° |
| H10 | C24 | C25 | H12 | 58.9° | 57.5° |
| H10 | C24 | C30 | H36 | 20.3° | 79.1° |
| H10 | C24 | C30 | H37 | 98.8° | 40.0° |
| H11 | C25 | C26 | H13 | 62.0° | 56.0° |
| H12 | C25 | C26 | H13 | 58.5° | 64.5° |
| H13 | C26 | C27 | H14 | 49.8° | 66.4° |
| H13 | C26 | C27 | H15 | 67.8° | 54.3° |
| H13 | C26 | C28 | H34 | 35.9° | 35.2° |
| H16 | C04 | C05 | H18 | 141.0° | 148.3° |
| H16 | C04 | C05 | H19 | 20.1° | 24.6° |
| H16 | C04 | N03 | H38 | 73.7° | 78.0° |
| H17 | C04 | C05 | H18 | 19.0° | 26.4° |
| H17 | C04 | C05 | H19 | 101.9° | 97.3° |
| H17 | C04 | N03 | H38 | 48.3° | 44.0° |
| H18 | C05 | C06 | H20 | 144.2° | 25.4° |
| H19 | C05 | C06 | H20 | 23.3° | 98.3° |
| H20 | C06 | C07 | H21 | 173.0° | 63.9° |
| H20 | C06 | C07 | H22 | 68.2° | 176.1° |
| H21 | C07 | C08 | H23 | 61.1° | 68.0° |
| H22 | C07 | C08 | H23 | 179.9° | 172.0° |
| H23 | C08 | C09 | H44 | 59.7° | 66.7° |
| H23 | C08 | C09 | S1 | 175.2° | 53.2° |
| H44 | C09 | O10 | H39 | 154.8° | 60.0° |
| H44 | C09 | S1 | O2 | 59.0° | 47.3° |
| H44 | C09 | S1 | O3 | 61.0° | 64.3° |
| H44 | C09 | S1 | O1 | 179.0° | 176.0° |
| S1 | C09 | O10 | H39 | 28.6° | 180.0° |
| C09 | S1 | O2 | O3 | 120.0° | 111.8° |
| C09 | S1 | O2 | O1 | 120.0° | 131.5° |
| C09 | S1 | O3 | O1 | 120.0° | 116.1° |
| C09 | S1 | O3 | H24 | 120.0° | 180.0° |
| H27 | C15 | C16 | H28 | 62.9° | 180.0° |
| H27 | C15 | C16 | H29 | 177.1° | 60.0° |
| H27 | C15 | C16 | H30 | 57.0° | 60.0° |
| H27 | C15 | C17 | H31 | 60.0° | 60.0° |
| H27 | C15 | C17 | H32 | 180.0° | 60.0° |
| H27 | C15 | C17 | H33 | 60.0° | NaN° |
| H28 | C16 | H29 | H30 | 120.0° | 120.0° |
| H31 | C17 | H32 | H33 | 120.0° | 120.0° |
| H34 | C28 | C29 | H35 | 14.2° | 1.2° |
| H35 | C29 | C30 | H36 | 43.1° | 48.2° |
| H35 | C29 | C30 | H37 | 76.1° | 70.8° |
| O2 | S1 | O3 | O1 | 120.0° | 127.8° |
| O2 | S1 | O3 | H24 | 0.0° | 63.9° |
| O1 | S1 | O3 | H24 | 120.0° | 63.9° |
