AYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | C49 | sing | 1.35Å | 1.35Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C35 | sing | 1.53Å | 1.54Å | |
| C5 | O7 | sing | 1.43Å | 1.44Å | |
| C5 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | O19 | doub | 1.21Å | 1.22Å | |
| C18 | N20 | sing | 1.35Å | 1.34Å | |
| N20 | C22 | sing | 1.46Å | 1.46Å | |
| C22 | C25 | sing | 1.53Å | 1.55Å | |
| C25 | C28 | sing | 1.53Å | 1.56Å | |
| C28 | C31 | sing | 1.53Å | 1.53Å | |
| C35 | C38 | sing | 1.51Å | 1.55Å | |
| C38 | C39 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | C41 | sing | 1.38Å | 1.42Å | Aromatic |
| C41 | C43 | doub | 1.38Å | 1.42Å | Aromatic |
| C43 | C45 | sing | 1.38Å | 1.41Å | Aromatic |
| C45 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | O50 | doub | 1.21Å | 1.23Å | |
| C49 | C51 | sing | 1.51Å | 1.52Å | |
| C51 | C53 | sing | 1.53Å | 1.57Å | |
| C51 | C64 | sing | 1.53Å | 1.55Å | |
| C53 | C56 | sing | 1.53Å | 1.55Å | |
| C56 | C58 | sing | 1.53Å | 1.57Å | |
| C56 | C67 | sing | 1.53Å | 1.58Å | |
| C58 | C61 | sing | 1.53Å | 1.55Å | |
| C61 | C64 | sing | 1.53Å | 1.55Å | |
| C67 | N68 | sing | 1.46Å | 1.47Å | |
| C67 | C76 | sing | 1.53Å | 1.56Å | |
| C67 | C80 | sing | 1.53Å | 1.55Å | |
| N68 | C70 | sing | 1.35Å | 1.36Å | |
| C70 | O71 | doub | 1.21Å | 1.22Å | |
| C70 | C72 | sing | 1.51Å | 1.51Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C53 | H53 | sing | 1.09Å | 1.10Å | |
| C53 | H53A | sing | 1.09Å | 1.10Å | |
| C56 | H56 | sing | 1.09Å | 1.10Å | |
| C58 | H58 | sing | 1.09Å | 1.10Å | |
| C58 | H58A | sing | 1.09Å | 1.10Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| C64 | H64 | sing | 1.09Å | 1.10Å | |
| C64 | H64A | sing | 1.09Å | 1.10Å | |
| N68 | HN68 | sing | 0.97Å | 1.00Å | |
| C72 | H72 | sing | 1.09Å | 1.10Å | |
| C72 | H72A | sing | 1.09Å | 1.10Å | |
| C72 | H72B | sing | 1.09Å | 1.10Å | |
| C76 | H76 | sing | 1.09Å | 1.10Å | |
| C76 | H76A | sing | 1.09Å | 1.10Å | |
| C76 | H76B | sing | 1.09Å | 1.10Å | |
| C80 | H80 | sing | 1.09Å | 1.10Å | |
| C80 | H80A | sing | 1.09Å | 1.10Å | |
| C80 | H80B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C49 | 117.2° | 120.0° |
| N1 | C3 | C5 | 114.4° | 109.5° |
| N1 | C3 | C35 | 110.8° | 109.5° |
| C3 | N1 | HN1 | 121.4° | 120.0° |
| N1 | C3 | H3 | 105.3° | 109.5° |
| N1 | C49 | O50 | 122.9° | 120.0° |
| N1 | C49 | C51 | 115.6° | 120.0° |
| C49 | N1 | HN1 | 121.4° | 120.0° |
| C5 | C3 | C35 | 110.4° | 109.5° |
| C3 | C5 | O7 | 109.5° | 109.5° |
| C3 | C5 | C9 | 111.0° | 109.5° |
| C5 | C3 | H3 | 105.8° | 109.5° |
| C3 | C5 | H5 | 108.5° | 109.4° |
| C3 | C35 | C38 | 110.4° | 109.5° |
| C35 | C3 | H3 | 109.8° | 109.5° |
| C3 | C35 | H35 | 109.2° | 109.5° |
| C3 | C35 | H35A | 109.2° | 109.5° |
| O7 | C5 | C9 | 109.8° | 109.5° |
| O7 | C5 | H5 | 109.8° | 109.5° |
| C5 | O7 | HO7 | 109.5° | 114.0° |
| C5 | C9 | C12 | 107.3° | 109.5° |
| C9 | C5 | H5 | 108.2° | 109.5° |
| C5 | C9 | H9 | 110.2° | 109.5° |
| C5 | C9 | H9A | 110.2° | 109.5° |
| C9 | C12 | C14 | 111.1° | 109.5° |
| C9 | C12 | C18 | 110.2° | 109.5° |
| C12 | C9 | H9 | 110.2° | 109.5° |
| C12 | C9 | H9A | 110.2° | 109.5° |
| C9 | C12 | H12 | 106.9° | 109.5° |
| C14 | C12 | C18 | 106.3° | 109.4° |
| C14 | C12 | H12 | 110.8° | 109.4° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H14A | 109.5° | 109.5° |
| C12 | C14 | H14B | 109.5° | 109.5° |
| C12 | C18 | O19 | 120.3° | 120.0° |
| C12 | C18 | N20 | 116.8° | 120.0° |
| C18 | C12 | H12 | 111.7° | 109.5° |
| O19 | C18 | N20 | 122.9° | 120.0° |
| C18 | N20 | C22 | 119.4° | 120.0° |
| C18 | N20 | HN20 | 120.3° | 120.0° |
| N20 | C22 | C25 | 109.1° | 109.5° |
| C22 | N20 | HN20 | 120.3° | 120.0° |
| N20 | C22 | H22 | 109.6° | 109.5° |
| N20 | C22 | H22A | 109.6° | 109.5° |
| C22 | C25 | C28 | 109.9° | 109.5° |
| C25 | C22 | H22 | 109.6° | 109.4° |
| C25 | C22 | H22A | 109.6° | 109.4° |
| C22 | C25 | H25 | 109.3° | 109.4° |
| C22 | C25 | H25A | 109.3° | 109.5° |
| C25 | C28 | C31 | 111.4° | 109.5° |
| C28 | C25 | H25 | 109.3° | 109.5° |
| C28 | C25 | H25A | 109.4° | 109.5° |
| C25 | C28 | H28 | 108.9° | 109.5° |
| C25 | C28 | H28A | 108.8° | 109.5° |
| C31 | C28 | H28 | 108.8° | 109.4° |
| C31 | C28 | H28A | 108.8° | 109.5° |
| C28 | C31 | H31 | 109.5° | 109.4° |
| C28 | C31 | H31A | 109.5° | 109.4° |
| C28 | C31 | H31B | 109.5° | 109.5° |
| C35 | C38 | C39 | 120.4° | 120.0° |
| C35 | C38 | C47 | 119.9° | 120.0° |
| C38 | C35 | H35 | 109.2° | 109.5° |
| C38 | C35 | H35A | 109.1° | 109.4° |
| C39 | C38 | C47 | 119.8° | 120.0° |
| C38 | C39 | C41 | 119.9° | 120.0° |
| C38 | C39 | H39 | 120.0° | 120.0° |
| C38 | C47 | C45 | 120.4° | 120.0° |
| C38 | C47 | H47 | 119.8° | 120.0° |
| C39 | C41 | C43 | 120.1° | 119.9° |
| C41 | C39 | H39 | 120.1° | 119.9° |
| C39 | C41 | H41 | 120.0° | 120.0° |
| C41 | C43 | C45 | 119.0° | 120.0° |
| C43 | C41 | H41 | 120.0° | 120.0° |
| C41 | C43 | H43 | 120.5° | 119.9° |
| C43 | C45 | C47 | 120.8° | 120.0° |
| C45 | C43 | H43 | 120.5° | 120.1° |
| C43 | C45 | H45 | 119.6° | 120.0° |
| C47 | C45 | H45 | 119.6° | 119.9° |
| C45 | C47 | H47 | 119.8° | 120.0° |
| O50 | C49 | C51 | 121.5° | 120.0° |
| C49 | C51 | C53 | 106.8° | 109.4° |
| C49 | C51 | C64 | 114.3° | 109.5° |
| C49 | C51 | H51 | 108.3° | 109.5° |
| C53 | C51 | C64 | 110.1° | 109.5° |
| C51 | C53 | C56 | 111.5° | 109.4° |
| C53 | C51 | H51 | 112.6° | 109.4° |
| C51 | C53 | H53 | 108.8° | 109.5° |
| C51 | C53 | H53A | 108.8° | 109.4° |
| C51 | C64 | C61 | 109.9° | 109.4° |
| C64 | C51 | H51 | 104.8° | 109.5° |
| C51 | C64 | H64 | 109.3° | 109.5° |
| C51 | C64 | H64A | 109.3° | 109.4° |
| C53 | C56 | C58 | 110.7° | 109.5° |
| C53 | C56 | C67 | 110.0° | 109.5° |
| C56 | C53 | H53 | 108.8° | 109.5° |
| C56 | C53 | H53A | 108.8° | 109.5° |
| C53 | C56 | H56 | 109.2° | 109.5° |
| C58 | C56 | C67 | 112.1° | 109.5° |
| C56 | C58 | C61 | 111.0° | 109.5° |
| C58 | C56 | H56 | 107.0° | 109.5° |
| C56 | C58 | H58 | 109.0° | 109.5° |
| C56 | C58 | H58A | 109.0° | 109.5° |
| C56 | C67 | N68 | 108.3° | 109.5° |
| C56 | C67 | C76 | 112.9° | 109.5° |
| C56 | C67 | C80 | 110.9° | 109.5° |
| C67 | C56 | H56 | 107.8° | 109.4° |
| C58 | C61 | C64 | 109.9° | 109.5° |
| C61 | C58 | H58 | 109.0° | 109.4° |
| C61 | C58 | H58A | 109.0° | 109.4° |
| C58 | C61 | H61 | 109.3° | 109.4° |
| C58 | C61 | H61A | 109.3° | 109.5° |
| C64 | C61 | H61 | 109.3° | 109.5° |
| C64 | C61 | H61A | 109.3° | 109.4° |
| C61 | C64 | H64 | 109.3° | 109.5° |
| C61 | C64 | H64A | 109.3° | 109.5° |
| N68 | C67 | C76 | 107.3° | 109.5° |
| N68 | C67 | C80 | 111.5° | 109.5° |
| C67 | N68 | C70 | 119.9° | 120.0° |
| C67 | N68 | HN68 | 120.1° | 120.0° |
| C76 | C67 | C80 | 105.9° | 109.4° |
| C67 | C76 | H76 | 109.5° | 109.5° |
| C67 | C76 | H76A | 109.4° | 109.5° |
| C67 | C76 | H76B | 109.5° | 109.5° |
| C67 | C80 | H80 | 109.5° | 109.5° |
| C67 | C80 | H80A | 109.5° | 109.5° |
| C67 | C80 | H80B | 109.5° | 109.5° |
| N68 | C70 | O71 | 123.2° | 120.0° |
| N68 | C70 | C72 | 117.1° | 120.0° |
| C70 | N68 | HN68 | 120.1° | 120.0° |
| O71 | C70 | C72 | 119.7° | 119.9° |
| C70 | C72 | H72 | 109.5° | 109.4° |
| C70 | C72 | H72A | 109.4° | 109.5° |
| C70 | C72 | H72B | 109.4° | 109.5° |
| H9 | C9 | H9A | 108.7° | 109.4° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.4° | 109.4° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H25 | C25 | H25A | 109.6° | 109.4° |
| H28 | C28 | H28A | 110.1° | 109.4° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H31 | C31 | H31B | 109.4° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| H35 | C35 | H35A | 109.7° | 109.4° |
| H53 | C53 | H53A | 110.1° | 109.5° |
| H58 | C58 | H58A | 109.9° | 109.5° |
| H61 | C61 | H61A | 109.7° | 109.5° |
| H64 | C64 | H64A | 109.6° | 109.5° |
| H72 | C72 | H72A | 109.5° | 109.4° |
| H72 | C72 | H72B | 109.5° | 109.4° |
| H72A | C72 | H72B | 109.5° | 109.5° |
| H76 | C76 | H76A | 109.5° | 109.5° |
| H76 | C76 | H76B | 109.5° | 109.4° |
| H76A | C76 | H76B | 109.5° | 109.4° |
| H80 | C80 | H80A | 109.5° | 109.4° |
| H80 | C80 | H80B | 109.5° | 109.4° |
| H80A | C80 | H80B | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C49 | HN1 | 180.0° | 179.7° |
| N1 | C3 | C5 | C35 | 125.8° | 120.0° |
| N1 | C3 | C5 | H3 | 115.5° | 120.0° |
| N1 | C3 | C35 | H3 | 116.0° | 120.0° |
| N1 | C3 | C5 | O7 | 68.1° | 60.0° |
| N1 | C3 | C5 | C9 | 53.4° | 60.0° |
| N1 | C3 | C35 | C38 | 48.2° | 65.0° |
| C3 | N1 | C49 | O50 | 1.9° | 0.0° |
| C3 | N1 | C49 | C51 | 178.3° | 180.0° |
| N1 | C3 | C5 | H5 | 172.1° | 180.0° |
| N1 | C3 | C35 | H35 | 71.9° | 55.0° |
| N1 | C3 | C35 | H35A | 168.2° | 175.0° |
| C49 | N1 | C3 | C5 | 103.0° | 155.0° |
| C49 | N1 | C3 | C35 | 131.4° | 85.0° |
| N1 | C49 | O50 | C51 | 179.9° | 180.0° |
| N1 | C49 | C51 | C53 | 73.1° | 180.0° |
| N1 | C49 | C51 | C64 | 164.9° | 60.0° |
| C49 | N1 | C3 | H3 | 12.7° | 35.0° |
| N1 | C49 | C51 | H51 | 48.5° | 60.0° |
| C5 | C3 | C35 | H3 | 116.3° | 120.1° |
| C3 | C5 | O7 | C9 | 122.1° | 120.0° |
| C3 | C5 | O7 | H5 | 119.0° | 120.0° |
| C3 | C5 | C9 | H5 | 119.0° | 120.0° |
| C3 | C5 | C9 | C12 | 158.4° | 174.5° |
| C5 | C3 | C35 | C38 | 175.9° | 175.0° |
| C5 | C3 | N1 | HN1 | 77.0° | 24.7° |
| C3 | C5 | O7 | HO7 | 180.0° | 60.0° |
| C3 | C5 | C9 | H9 | 81.6° | 65.5° |
| C3 | C5 | C9 | H9A | 38.4° | 54.5° |
| C5 | C3 | C35 | H35 | 55.9° | 65.0° |
| C5 | C3 | C35 | H35A | 64.0° | 55.0° |
| C35 | C3 | C5 | O7 | 57.7° | 60.0° |
| C35 | C3 | C5 | C9 | 179.1° | 180.0° |
| C3 | C35 | C38 | H35 | 120.0° | 120.1° |
| C3 | C35 | C38 | H35A | 120.0° | 120.0° |
| C3 | C35 | C38 | C39 | 55.0° | 90.0° |
| C3 | C35 | C38 | C47 | 124.8° | 90.2° |
| C35 | C3 | N1 | HN1 | 48.6° | 95.3° |
| C35 | C3 | C5 | H5 | 62.1° | 60.0° |
| C3 | C35 | H35 | H35A | 119.6° | 120.0° |
| O7 | C5 | C9 | H5 | 119.8° | 120.0° |
| O7 | C5 | C9 | C12 | 80.3° | 65.5° |
| O7 | C5 | C3 | H3 | 176.5° | 180.0° |
| O7 | C5 | C9 | H9 | 39.6° | 54.6° |
| O7 | C5 | C9 | H9A | 159.6° | 174.5° |
| C5 | C9 | C12 | H9 | 120.0° | 120.0° |
| C5 | C9 | C12 | H9A | 120.0° | 120.0° |
| C5 | C9 | C12 | C14 | 159.7° | 173.4° |
| C5 | C9 | C12 | C18 | 82.8° | 66.6° |
| C9 | C5 | C3 | H3 | 62.1° | 60.0° |
| C9 | C5 | O7 | HO7 | 57.9° | 60.0° |
| C5 | C9 | H9 | H9A | 120.9° | 120.0° |
| C5 | C9 | C12 | H12 | 38.8° | 53.4° |
| C9 | C12 | C14 | C18 | 119.9° | 120.0° |
| C9 | C12 | C14 | H12 | 118.6° | 120.0° |
| C9 | C12 | C18 | H12 | 118.6° | 120.0° |
| C9 | C12 | C18 | O19 | 36.7° | 0.0° |
| C9 | C12 | C18 | N20 | 143.0° | 180.0° |
| C12 | C9 | C5 | H5 | 39.4° | 54.5° |
| C12 | C9 | H9 | H9A | 120.9° | 120.0° |
| C9 | C12 | C14 | H14 | 180.0° | 63.6° |
| C9 | C12 | C14 | H14A | 60.0° | 176.4° |
| C9 | C12 | C14 | H14B | 60.0° | 56.4° |
| C14 | C12 | C18 | H12 | 120.9° | 120.0° |
| C14 | C12 | C18 | O19 | 83.8° | 120.0° |
| C14 | C12 | C18 | N20 | 96.5° | 60.0° |
| C14 | C12 | C9 | H9 | 39.7° | 53.4° |
| C14 | C12 | C9 | H9A | 80.3° | 66.6° |
| C12 | C14 | H14 | H14A | 120.0° | 120.1° |
| C12 | C14 | H14 | H14B | 120.0° | 120.0° |
| C12 | C14 | H14A | H14B | 120.0° | 120.0° |
| C12 | C18 | O19 | N20 | 179.6° | 180.0° |
| C12 | C18 | N20 | C22 | 178.7° | 180.0° |
| C18 | C12 | C9 | H9 | 157.2° | 173.4° |
| C18 | C12 | C9 | H9A | 37.2° | 53.4° |
| C18 | C12 | C14 | H14 | 60.1° | 56.4° |
| C18 | C12 | C14 | H14A | 179.9° | 63.6° |
| C18 | C12 | C14 | H14B | 59.9° | 176.4° |
| C12 | C18 | N20 | HN20 | 1.3° | 0.0° |
| O19 | C18 | N20 | C22 | 1.6° | 0.0° |
| O19 | C18 | C12 | H12 | 155.3° | 120.0° |
| O19 | C18 | N20 | HN20 | 178.4° | 180.0° |
| C18 | N20 | C22 | HN20 | 180.0° | 180.0° |
| C18 | N20 | C22 | C25 | 172.4° | 180.0° |
| N20 | C18 | C12 | H12 | 24.4° | 60.0° |
| C18 | N20 | C22 | H22 | 67.6° | 60.0° |
| C18 | N20 | C22 | H22A | 52.4° | 60.0° |
| N20 | C22 | C25 | H22 | 120.0° | 120.0° |
| N20 | C22 | C25 | H22A | 120.0° | 120.0° |
| N20 | C22 | C25 | C28 | 164.1° | 180.0° |
| N20 | C22 | H22 | H22A | 120.1° | 120.0° |
| N20 | C22 | C25 | H25 | 75.9° | 60.0° |
| N20 | C22 | C25 | H25A | 44.1° | 60.0° |
| C22 | C25 | C28 | H25 | 120.0° | 120.0° |
| C22 | C25 | C28 | H25A | 120.0° | 120.0° |
| C22 | C25 | C28 | C31 | 70.1° | 180.0° |
| C25 | C22 | N20 | HN20 | 7.6° | 0.0° |
| C25 | C22 | H22 | H22A | 120.1° | 120.0° |
| C22 | C25 | H25 | H25A | 119.8° | 119.9° |
| C22 | C25 | C28 | H28 | 169.9° | 60.0° |
| C22 | C25 | C28 | H28A | 49.9° | 60.0° |
| C25 | C28 | C31 | H28 | 120.0° | 120.0° |
| C25 | C28 | C31 | H28A | 120.0° | 120.1° |
| C28 | C25 | C22 | H22 | 44.1° | 60.0° |
| C28 | C25 | C22 | H22A | 75.9° | 60.0° |
| C28 | C25 | H25 | H25A | 119.9° | 120.0° |
| C25 | C28 | H28 | H28A | 119.2° | 120.0° |
| C25 | C28 | C31 | H31 | 180.0° | 60.0° |
| C25 | C28 | C31 | H31A | 60.0° | 60.0° |
| C25 | C28 | C31 | H31B | 60.0° | 180.0° |
| C31 | C28 | C25 | H25 | 49.9° | 60.0° |
| C31 | C28 | C25 | H25A | 169.9° | 60.0° |
| C31 | C28 | H28 | H28A | 119.2° | 119.9° |
| C28 | C31 | H31 | H31A | 120.0° | 120.0° |
| C28 | C31 | H31 | H31B | 120.0° | 120.0° |
| C28 | C31 | H31A | H31B | 120.0° | 120.0° |
| C35 | C38 | C39 | C47 | 179.8° | 179.8° |
| C35 | C38 | C39 | C41 | 180.0° | 180.0° |
| C35 | C38 | C47 | C45 | 179.3° | 179.8° |
| C38 | C35 | C3 | H3 | 67.8° | 55.0° |
| C38 | C35 | H35 | H35A | 119.6° | 119.9° |
| C35 | C38 | C39 | H39 | 0.0° | 0.0° |
| C35 | C38 | C47 | H47 | 0.7° | 0.1° |
| C38 | C39 | C41 | H39 | 180.0° | 179.9° |
| C38 | C39 | C41 | C43 | 0.4° | 0.1° |
| C39 | C38 | C47 | C45 | 0.8° | 0.4° |
| C39 | C38 | C35 | H35 | 175.1° | 30.0° |
| C39 | C38 | C35 | H35A | 65.0° | 150.0° |
| C38 | C39 | C41 | H41 | 179.6° | 180.0° |
| C39 | C38 | C47 | H47 | 179.2° | 179.7° |
| C47 | C38 | C39 | C41 | 0.2° | 0.3° |
| C38 | C47 | C45 | C43 | 0.9° | 0.4° |
| C38 | C47 | C45 | H47 | 180.0° | 179.9° |
| C47 | C38 | C35 | H35 | 4.8° | 149.7° |
| C47 | C38 | C35 | H35A | 115.2° | 29.8° |
| C47 | C38 | C39 | H39 | 179.9° | 179.8° |
| C38 | C47 | C45 | H45 | 179.0° | 179.7° |
| C39 | C41 | C43 | H41 | 180.0° | 180.0° |
| C39 | C41 | C43 | C45 | 0.3° | 0.0° |
| C39 | C41 | C43 | H43 | 179.6° | 180.0° |
| C41 | C43 | C45 | H43 | 180.0° | 180.0° |
| C41 | C43 | C45 | C47 | 0.3° | 0.2° |
| C43 | C41 | C39 | H39 | 179.6° | 180.0° |
| C41 | C43 | C45 | H45 | 179.6° | 179.9° |
| C43 | C45 | C47 | H45 | 180.0° | 179.9° |
| C45 | C43 | C41 | H41 | 179.7° | 180.0° |
| C43 | C45 | C47 | H47 | 179.1° | 179.8° |
| C47 | C45 | C43 | H43 | 179.7° | 179.9° |
| O50 | C49 | C51 | C53 | 107.1° | 0.0° |
| O50 | C49 | C51 | C64 | 14.9° | 120.0° |
| O50 | C49 | N1 | HN1 | 178.1° | 179.8° |
| O50 | C49 | C51 | H51 | 131.4° | 119.9° |
| C49 | C51 | C53 | C64 | 124.6° | 120.0° |
| C49 | C51 | C53 | H51 | 118.8° | 120.0° |
| C49 | C51 | C64 | H51 | 118.5° | 120.0° |
| C49 | C51 | C53 | C56 | 179.2° | 180.0° |
| C49 | C51 | C64 | C61 | 179.6° | 180.0° |
| C51 | C49 | N1 | HN1 | 1.7° | 0.3° |
| C49 | C51 | C53 | H53 | 59.2° | 60.0° |
| C49 | C51 | C53 | H53A | 60.8° | 60.1° |
| C49 | C51 | C64 | H64 | 59.6° | 60.0° |
| C49 | C51 | C64 | H64A | 60.4° | 60.0° |
| C53 | C51 | C64 | H51 | 121.4° | 120.0° |
| C51 | C53 | C56 | H53 | 120.0° | 120.0° |
| C51 | C53 | C56 | H53A | 120.0° | 119.9° |
| C51 | C53 | C56 | C58 | 53.4° | 60.0° |
| C51 | C53 | C56 | C67 | 177.8° | 180.0° |
| C53 | C51 | C64 | C61 | 59.4° | 60.0° |
| C51 | C53 | H53 | H53A | 119.2° | 120.0° |
| C51 | C53 | C56 | H56 | 64.2° | 60.0° |
| C53 | C51 | C64 | H64 | 60.6° | 60.0° |
| C53 | C51 | C64 | H64A | 179.4° | 180.0° |
| C64 | C51 | C53 | C56 | 56.2° | 60.0° |
| C51 | C64 | C61 | C58 | 61.0° | 60.0° |
| C51 | C64 | C61 | H64 | 120.0° | 120.0° |
| C51 | C64 | C61 | H64A | 120.0° | 119.9° |
| C64 | C51 | C53 | H53 | 176.2° | 180.0° |
| C64 | C51 | C53 | H53A | 63.8° | 60.0° |
| C51 | C64 | C61 | H61 | 59.0° | 60.0° |
| C51 | C64 | C61 | H61A | 179.0° | 180.0° |
| C51 | C64 | H64 | H64A | 119.8° | 119.9° |
| C53 | C56 | C58 | C67 | 123.2° | 120.0° |
| C53 | C56 | C58 | H56 | 118.9° | 120.1° |
| C53 | C56 | C67 | H56 | 118.9° | 120.0° |
| C53 | C56 | C58 | C61 | 54.8° | 60.0° |
| C53 | C56 | C67 | N68 | 56.1° | 175.0° |
| C53 | C56 | C67 | C76 | 62.5° | 55.0° |
| C53 | C56 | C67 | C80 | 178.7° | 65.0° |
| C56 | C53 | C51 | H51 | 60.4° | 60.0° |
| C56 | C53 | H53 | H53A | 119.1° | 120.0° |
| C53 | C56 | C58 | H58 | 174.8° | 180.0° |
| C53 | C56 | C58 | H58A | 65.2° | 60.0° |
| C58 | C56 | C67 | H56 | 117.5° | 120.0° |
| C56 | C58 | C61 | H58 | 120.0° | 120.0° |
| C56 | C58 | C61 | H58A | 120.0° | 120.0° |
| C56 | C58 | C61 | C64 | 58.5° | 60.0° |
| C58 | C56 | C67 | N68 | 179.6° | 65.0° |
| C58 | C56 | C67 | C76 | 61.0° | 175.0° |
| C58 | C56 | C67 | C80 | 57.7° | 55.0° |
| C58 | C56 | C53 | H53 | 173.4° | 180.0° |
| C58 | C56 | C53 | H53A | 66.6° | 59.9° |
| C56 | C58 | H58 | H58A | 119.4° | 120.1° |
| C56 | C58 | C61 | H61 | 61.5° | 60.0° |
| C56 | C58 | C61 | H61A | 178.5° | 180.0° |
| C67 | C56 | C58 | C61 | 178.0° | NaN° |
| C56 | C67 | N68 | C76 | 122.1° | 120.0° |
| C56 | C67 | N68 | C80 | 122.3° | 120.0° |
| C56 | C67 | C76 | C80 | 121.6° | 120.0° |
| C56 | C67 | N68 | C70 | 60.3° | 180.0° |
| C67 | C56 | C53 | H53 | 62.2° | 60.0° |
| C67 | C56 | C53 | H53A | 57.8° | 60.0° |
| C67 | C56 | C58 | H58 | 62.0° | 60.0° |
| C67 | C56 | C58 | H58A | 57.9° | 60.0° |
| C56 | C67 | N68 | HN68 | 119.6° | 0.0° |
| C56 | C67 | C76 | H76 | 180.0° | 60.0° |
| C56 | C67 | C76 | H76A | 60.0° | 180.0° |
| C56 | C67 | C76 | H76B | 60.0° | 60.0° |
| C56 | C67 | C80 | H80 | 180.0° | 60.0° |
| C56 | C67 | C80 | H80A | 60.0° | 180.0° |
| C56 | C67 | C80 | H80B | 60.0° | 60.0° |
| C58 | C61 | C64 | H61 | 120.0° | 120.0° |
| C58 | C61 | C64 | H61A | 120.0° | 120.0° |
| C61 | C58 | C56 | H56 | 64.1° | 60.0° |
| C61 | C58 | H58 | H58A | 119.4° | 120.0° |
| C58 | C61 | H61 | H61A | 119.8° | 120.0° |
| C58 | C61 | C64 | H64 | 59.0° | 60.0° |
| C58 | C61 | C64 | H64A | 179.0° | 180.0° |
| C61 | C64 | C51 | H51 | 62.0° | 60.0° |
| C64 | C61 | C58 | H58 | 178.5° | 179.9° |
| C64 | C61 | C58 | H58A | 61.5° | 60.0° |
| C64 | C61 | H61 | H61A | 119.8° | 120.0° |
| C61 | C64 | H64 | H64A | 119.8° | 120.1° |
| N68 | C67 | C76 | C80 | 119.2° | 120.0° |
| C67 | N68 | C70 | HN68 | 180.0° | 179.9° |
| C67 | N68 | C70 | O71 | 1.5° | 0.0° |
| C67 | N68 | C70 | C72 | 178.4° | 180.0° |
| N68 | C67 | C56 | H56 | 62.8° | 55.0° |
| N68 | C67 | C76 | H76 | 60.8° | 180.0° |
| N68 | C67 | C76 | H76A | 59.2° | 59.9° |
| N68 | C67 | C76 | H76B | 179.2° | 60.0° |
| N68 | C67 | C80 | H80 | 59.2° | 60.0° |
| N68 | C67 | C80 | H80A | 179.2° | 60.0° |
| N68 | C67 | C80 | H80B | 60.8° | 180.0° |
| C76 | C67 | N68 | C70 | 177.5° | 60.0° |
| C76 | C67 | C56 | H56 | 178.5° | 65.1° |
| C76 | C67 | N68 | HN68 | 2.5° | 120.0° |
| C67 | C76 | H76 | H76A | 120.0° | 120.1° |
| C67 | C76 | H76 | H76B | 120.0° | 120.0° |
| C67 | C76 | H76A | H76B | 120.0° | 120.0° |
| C76 | C67 | C80 | H80 | 57.2° | 180.0° |
| C76 | C67 | C80 | H80A | 62.9° | 60.0° |
| C76 | C67 | C80 | H80B | 177.2° | 60.0° |
| C80 | C67 | N68 | C70 | 62.0° | 60.0° |
| C80 | C67 | C56 | H56 | 59.8° | 175.0° |
| C80 | C67 | N68 | HN68 | 118.0° | 120.0° |
| C80 | C67 | C76 | H76 | 58.4° | 60.0° |
| C80 | C67 | C76 | H76A | 178.4° | 60.1° |
| C80 | C67 | C76 | H76B | 61.6° | 180.0° |
| C67 | C80 | H80 | H80A | 120.0° | 120.0° |
| C67 | C80 | H80 | H80B | 120.0° | 120.1° |
| C67 | C80 | H80A | H80B | 120.0° | 120.1° |
| N68 | C70 | O71 | C72 | 179.9° | 180.0° |
| N68 | C70 | C72 | H72 | 179.9° | 60.0° |
| N68 | C70 | C72 | H72A | 59.9° | 180.0° |
| N68 | C70 | C72 | H72B | 60.1° | 59.9° |
| O71 | C70 | N68 | HN68 | 178.5° | 180.0° |
| O71 | C70 | C72 | H72 | 0.0° | 120.0° |
| O71 | C70 | C72 | H72A | 120.0° | 0.1° |
| O71 | C70 | C72 | H72B | 120.0° | 120.0° |
| C72 | C70 | N68 | HN68 | 1.6° | 0.1° |
| C70 | C72 | H72 | H72A | 120.0° | 120.0° |
| C70 | C72 | H72 | H72B | 120.0° | 120.0° |
| C70 | C72 | H72A | H72B | 120.0° | 120.1° |
| HN1 | N1 | C3 | H3 | 167.3° | 144.8° |
| H3 | C3 | C5 | H5 | 56.7° | 60.0° |
| H3 | C3 | C35 | H35 | 172.2° | 175.0° |
| H3 | C3 | C35 | H35A | 52.2° | 65.0° |
| H5 | C5 | O7 | HO7 | 61.0° | 180.0° |
| H5 | C5 | C9 | H9 | 159.4° | 174.6° |
| H5 | C5 | C9 | H9A | 80.6° | 65.5° |
| H9 | C9 | C12 | H12 | 81.3° | 66.6° |
| H9A | C9 | C12 | H12 | 158.8° | 173.5° |
| H12 | C12 | C14 | H14 | 61.4° | 176.4° |
| H12 | C12 | C14 | H14A | 58.6° | 56.3° |
| H12 | C12 | C14 | H14B | 178.6° | 63.7° |
| H14 | C14 | H14A | H14B | 120.0° | 119.9° |
| HN20 | N20 | C22 | H22 | 112.4° | 120.0° |
| HN20 | N20 | C22 | H22A | 127.5° | 120.0° |
| H22 | C22 | C25 | H25 | 164.1° | 180.0° |
| H22 | C22 | C25 | H25A | 75.9° | 60.1° |
| H22A | C22 | C25 | H25 | 44.1° | 60.0° |
| H22A | C22 | C25 | H25A | 164.1° | 179.9° |
| H25 | C25 | C28 | H28 | 70.1° | 180.0° |
| H25 | C25 | C28 | H28A | 169.9° | 60.0° |
| H25A | C25 | C28 | H28 | 49.9° | 60.0° |
| H25A | C25 | C28 | H28A | 70.1° | 180.0° |
| H28 | C28 | C31 | H31 | 60.0° | 180.0° |
| H28 | C28 | C31 | H31A | 180.0° | 60.0° |
| H28 | C28 | C31 | H31B | 60.0° | 59.9° |
| H28A | C28 | C31 | H31 | 60.0° | 60.1° |
| H28A | C28 | C31 | H31A | 60.0° | 179.9° |
| H28A | C28 | C31 | H31B | 180.0° | 60.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.1° |
| H39 | C39 | C41 | H41 | 0.5° | 0.0° |
| H41 | C41 | C43 | H43 | 0.4° | 0.0° |
| H43 | C43 | C45 | H45 | 0.3° | 0.0° |
| H45 | C45 | C47 | H47 | 1.0° | 0.1° |
| H51 | C51 | C53 | H53 | 59.6° | 60.0° |
| H51 | C51 | C53 | H53A | 179.6° | 180.0° |
| H51 | C51 | C64 | H64 | 178.0° | 180.0° |
| H51 | C51 | C64 | H64A | 58.0° | 60.0° |
| H53 | C53 | C56 | H56 | 55.8° | 60.0° |
| H53A | C53 | C56 | H56 | 175.8° | 180.0° |
| H56 | C56 | C58 | H58 | 55.9° | 59.9° |
| H56 | C56 | C58 | H58A | 175.9° | 180.0° |
| H58 | C58 | C61 | H61 | 58.6° | 60.0° |
| H58 | C58 | C61 | H61A | 61.5° | 60.0° |
| H58A | C58 | C61 | H61 | 178.5° | 180.0° |
| H58A | C58 | C61 | H61A | 58.5° | 60.0° |
| H61 | C61 | C64 | H64 | 179.0° | 180.0° |
| H61 | C61 | C64 | H64A | 61.0° | 60.0° |
| H61A | C61 | C64 | H64 | 61.0° | 60.0° |
| H61A | C61 | C64 | H64A | 59.0° | 60.0° |
| H72 | C72 | H72A | H72B | 120.0° | 120.0° |
| H76 | C76 | H76A | H76B | 120.0° | 119.9° |
| H80 | C80 | H80A | H80B | 120.0° | 119.9° |
