4PK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | doub | 1.30Å | 1.34Å | |
| N19 | C17 | sing | 1.37Å | 1.34Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | N16 | sing | 1.38Å | 1.35Å | |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| N16 | O15 | sing | 1.42Å | 1.40Å | |
| O15 | C14 | sing | 1.43Å | 1.42Å | |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C33 | C32 | sing | 1.53Å | 1.54Å | |
| C05 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C34 | C32 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.54Å | |
| C04 | O03 | sing | 1.45Å | 1.43Å | |
| C12 | N01 | sing | 1.46Å | 1.47Å | |
| C12 | C20 | sing | 1.51Å | 1.55Å | |
| N01 | C02 | sing | 1.35Å | 1.37Å | |
| C02 | O11 | doub | 1.22Å | 1.23Å | |
| C02 | O03 | sing | 1.35Å | 1.35Å | |
| C31 | C30 | sing | 1.53Å | 1.55Å | |
| C20 | N22 | sing | 1.35Å | 1.37Å | |
| C20 | O21 | doub | 1.21Å | 1.23Å | |
| N22 | C23 | sing | 1.46Å | 1.46Å | |
| C30 | N29 | sing | 1.47Å | 1.47Å | |
| C30 | C35 | sing | 1.53Å | 1.54Å | |
| O28 | C27 | doub | 1.21Å | 1.24Å | |
| N29 | C27 | sing | 1.35Å | 1.37Å | |
| C27 | C23 | sing | 1.51Å | 1.56Å | |
| C35 | O36 | sing | 1.43Å | 1.43Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C41 | N40 | sing | 1.46Å | 1.47Å | |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| O39 | C38 | doub | 1.21Å | 1.23Å | |
| N40 | C38 | sing | 1.35Å | 1.38Å | |
| C38 | C37 | sing | 1.51Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | C26 | sing | 1.53Å | 1.55Å | |
| C42 | C43 | sing | 1.51Å | 1.53Å | |
| C43 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C48 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C48 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | C46 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å | |
| N18 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| N29 | H27 | sing | 0.97Å | 1.00Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| O36 | H39 | sing | 0.97Å | 0.95Å | |
| C37 | H40 | sing | 1.09Å | 1.10Å | |
| C37 | H41 | sing | 1.09Å | 1.10Å | |
| N40 | H42 | sing | 0.97Å | 1.00Å | |
| C41 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C42 | H45 | sing | 1.09Å | 1.10Å | |
| C42 | H46 | sing | 1.09Å | 1.10Å | |
| C44 | H47 | sing | 1.08Å | 1.08Å | |
| C45 | H48 | sing | 1.08Å | 1.08Å | |
| C46 | H49 | sing | 1.08Å | 1.08Å | |
| C47 | H50 | sing | 1.08Å | 1.08Å | |
| C48 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | N19 | 119.3° | 120.0° |
| N18 | C17 | N16 | 120.3° | 120.0° |
| C17 | N18 | H19 | 112.0° | 120.0° |
| N19 | C17 | N16 | 120.4° | 120.0° |
| C17 | N19 | H20 | 120.0° | 120.0° |
| C17 | N19 | H21 | 120.0° | 120.0° |
| C08 | C07 | C06 | 119.7° | 120.0° |
| C07 | C08 | C09 | 120.3° | 120.0° |
| C08 | C07 | H12 | 120.1° | 120.0° |
| C07 | C08 | H13 | 119.9° | 120.0° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C07 | C06 | H11 | 120.0° | 120.0° |
| C06 | C07 | H12 | 120.1° | 120.0° |
| C17 | N16 | O15 | 117.2° | 120.0° |
| C17 | N16 | H18 | 121.4° | 120.0° |
| C08 | C09 | C10 | 119.8° | 120.0° |
| C09 | C08 | H13 | 119.8° | 120.0° |
| C08 | C09 | H14 | 120.1° | 120.0° |
| C06 | C05 | C10 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.1° | 120.0° |
| C05 | C06 | H11 | 120.0° | 120.0° |
| N16 | O15 | C14 | 112.5° | 114.0° |
| O15 | N16 | H18 | 121.4° | 120.0° |
| O15 | C14 | C13 | 107.6° | 109.5° |
| O15 | C14 | H16 | 109.9° | 109.5° |
| O15 | C14 | H17 | 110.0° | 109.4° |
| C09 | C10 | C05 | 120.0° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C10 | C09 | H14 | 120.1° | 120.0° |
| C14 | C13 | C12 | 112.4° | 109.4° |
| C14 | C13 | H2 | 108.7° | 109.5° |
| C14 | C13 | H3 | 108.8° | 109.4° |
| C13 | C14 | H16 | 109.9° | 109.5° |
| C13 | C14 | H17 | 109.9° | 109.4° |
| C33 | C32 | C34 | 109.0° | 109.5° |
| C33 | C32 | C31 | 109.5° | 109.5° |
| C33 | C32 | H31 | 109.0° | 109.4° |
| C32 | C33 | H32 | 109.5° | 109.5° |
| C32 | C33 | H33 | 109.5° | 109.5° |
| C32 | C33 | H34 | 109.5° | 109.5° |
| C10 | C05 | C04 | 119.9° | 120.0° |
| C05 | C10 | H1 | 120.0° | 119.9° |
| C05 | C04 | O03 | 110.1° | 109.4° |
| C05 | C04 | H9 | 109.3° | 109.4° |
| C05 | C04 | H10 | 109.3° | 109.5° |
| C34 | C32 | C31 | 111.3° | 109.5° |
| C34 | C32 | H31 | 109.0° | 109.5° |
| C32 | C34 | H35 | 109.5° | 109.5° |
| C32 | C34 | H36 | 109.4° | 109.5° |
| C32 | C34 | H37 | 109.4° | 109.5° |
| C13 | C12 | N01 | 110.7° | 109.5° |
| C13 | C12 | C20 | 103.2° | 109.5° |
| C12 | C13 | H2 | 108.7° | 109.5° |
| C12 | C13 | H3 | 108.7° | 109.5° |
| C13 | C12 | H15 | 110.3° | 109.5° |
| C32 | C31 | C30 | 113.0° | 109.5° |
| C32 | C31 | H29 | 108.6° | 109.6° |
| C32 | C31 | H30 | 108.6° | 109.5° |
| C31 | C32 | H31 | 109.0° | 109.4° |
| C04 | O03 | C02 | 111.3° | 117.0° |
| O03 | C04 | H9 | 109.3° | 109.4° |
| O03 | C04 | H10 | 109.3° | 109.5° |
| N01 | C12 | C20 | 111.2° | 109.4° |
| C12 | N01 | C02 | 119.1° | 120.0° |
| C12 | N01 | H8 | 120.4° | 120.0° |
| N01 | C12 | H15 | 111.2° | 109.5° |
| C12 | C20 | N22 | 117.7° | 120.0° |
| C12 | C20 | O21 | 123.7° | 120.0° |
| C20 | C12 | H15 | 110.0° | 109.4° |
| N01 | C02 | O11 | 119.7° | 120.0° |
| N01 | C02 | O03 | 119.3° | 120.0° |
| C02 | N01 | H8 | 120.5° | 120.0° |
| O11 | C02 | O03 | 121.0° | 120.0° |
| C31 | C30 | N29 | 108.2° | 109.4° |
| C31 | C30 | C35 | 108.4° | 109.5° |
| C31 | C30 | H28 | 109.7° | 109.5° |
| C30 | C31 | H29 | 108.6° | 109.5° |
| C30 | C31 | H30 | 108.6° | 109.4° |
| N22 | C20 | O21 | 118.6° | 119.9° |
| C20 | N22 | C23 | 122.2° | 120.0° |
| C20 | N22 | H22 | 118.9° | 120.0° |
| N22 | C23 | C27 | 101.9° | 109.5° |
| N22 | C23 | C24 | 113.2° | 109.5° |
| C23 | N22 | H22 | 118.9° | 120.0° |
| N22 | C23 | H23 | 111.0° | 109.5° |
| N29 | C30 | C35 | 110.0° | 109.5° |
| C30 | N29 | C27 | 120.3° | 120.0° |
| C30 | N29 | H27 | 119.8° | 120.0° |
| N29 | C30 | H28 | 110.7° | 109.4° |
| C30 | C35 | O36 | 108.1° | 109.4° |
| C30 | C35 | C37 | 110.8° | 109.5° |
| C35 | C30 | H28 | 109.8° | 109.5° |
| C30 | C35 | H38 | 108.5° | 109.5° |
| O28 | C27 | N29 | 119.8° | 120.0° |
| O28 | C27 | C23 | 121.5° | 120.0° |
| N29 | C27 | C23 | 118.7° | 120.0° |
| C27 | N29 | H27 | 119.9° | 120.0° |
| C27 | C23 | C24 | 111.0° | 109.5° |
| C27 | C23 | H23 | 109.6° | 109.5° |
| O36 | C35 | C37 | 110.9° | 109.5° |
| O36 | C35 | H38 | 110.0° | 109.5° |
| C35 | O36 | H39 | 109.5° | 114.0° |
| C35 | C37 | C38 | 110.0° | 109.5° |
| C37 | C35 | H38 | 108.5° | 109.5° |
| C35 | C37 | H40 | 109.3° | 109.5° |
| C35 | C37 | H41 | 109.4° | 109.5° |
| C23 | C24 | C25 | 110.7° | 109.5° |
| C23 | C24 | C26 | 104.4° | 109.5° |
| C23 | C24 | H4 | 110.5° | 109.5° |
| C24 | C23 | H23 | 109.9° | 109.5° |
| N40 | C41 | C42 | 107.8° | 109.5° |
| C41 | N40 | C38 | 121.6° | 120.0° |
| C41 | N40 | H42 | 119.2° | 120.1° |
| N40 | C41 | H43 | 109.9° | 109.5° |
| N40 | C41 | H44 | 109.9° | 109.5° |
| C41 | C42 | C43 | 104.9° | 109.5° |
| C42 | C41 | H43 | 109.9° | 109.5° |
| C42 | C41 | H44 | 109.9° | 109.5° |
| C41 | C42 | H45 | 110.6° | 109.5° |
| C41 | C42 | H46 | 110.6° | 109.5° |
| O39 | C38 | N40 | 120.3° | 120.0° |
| O39 | C38 | C37 | 120.5° | 119.9° |
| N40 | C38 | C37 | 119.2° | 120.0° |
| C38 | N40 | H42 | 119.2° | 119.9° |
| C38 | C37 | H40 | 109.3° | 109.4° |
| C38 | C37 | H41 | 109.3° | 109.4° |
| C25 | C24 | C26 | 110.4° | 109.5° |
| C25 | C24 | H4 | 110.3° | 109.5° |
| C24 | C25 | H24 | 109.5° | 109.5° |
| C24 | C25 | H25 | 109.5° | 109.5° |
| C24 | C25 | H26 | 109.5° | 109.5° |
| C26 | C24 | H4 | 110.3° | 109.5° |
| C24 | C26 | H5 | 109.5° | 109.4° |
| C24 | C26 | H6 | 109.5° | 109.4° |
| C24 | C26 | H7 | 109.5° | 109.4° |
| C42 | C43 | C44 | 119.2° | 120.0° |
| C42 | C43 | C48 | 120.2° | 120.0° |
| C43 | C42 | H45 | 110.6° | 109.4° |
| C43 | C42 | H46 | 110.6° | 109.5° |
| C44 | C43 | C48 | 120.7° | 120.0° |
| C43 | C44 | C45 | 119.3° | 120.0° |
| C43 | C44 | H47 | 120.3° | 120.0° |
| C43 | C48 | C47 | 120.1° | 120.0° |
| C43 | C48 | H51 | 120.0° | 120.0° |
| C44 | C45 | C46 | 120.1° | 120.0° |
| C45 | C44 | H47 | 120.3° | 120.0° |
| C44 | C45 | H48 | 119.9° | 120.1° |
| C48 | C47 | C46 | 119.5° | 120.0° |
| C48 | C47 | H50 | 120.3° | 120.0° |
| C47 | C48 | H51 | 120.0° | 120.0° |
| C45 | C46 | C47 | 120.4° | 120.0° |
| C46 | C45 | H48 | 120.0° | 120.0° |
| C45 | C46 | H49 | 119.8° | 120.0° |
| C47 | C46 | H49 | 119.8° | 120.0° |
| C46 | C47 | H50 | 120.2° | 120.0° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.4° | 109.5° |
| H5 | C26 | H7 | 109.4° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H9 | C04 | H10 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H20 | N19 | H21 | 120.0° | 119.9° |
| H24 | C25 | H25 | 109.5° | 109.4° |
| H24 | C25 | H26 | 109.5° | 109.5° |
| H25 | C25 | H26 | 109.5° | 109.5° |
| H29 | C31 | H30 | 109.5° | 109.4° |
| H32 | C33 | H33 | 109.4° | 109.5° |
| H32 | C33 | H34 | 109.5° | 109.4° |
| H33 | C33 | H34 | 109.5° | 109.5° |
| H35 | C34 | H36 | 109.5° | 109.4° |
| H35 | C34 | H37 | 109.5° | 109.4° |
| H36 | C34 | H37 | 109.5° | 109.5° |
| H40 | C37 | H41 | 109.5° | 109.5° |
| H43 | C41 | H44 | 109.5° | 109.5° |
| H45 | C42 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | N19 | N16 | 179.8° | 180.0° |
| N18 | C17 | N16 | O15 | 1.0° | 0.0° |
| N18 | C17 | N16 | H18 | 179.1° | 180.0° |
| N18 | C17 | N19 | H20 | 179.8° | 180.0° |
| N18 | C17 | N19 | H21 | 0.2° | 0.0° |
| N19 | C17 | N16 | O15 | 178.8° | 180.0° |
| N19 | C17 | N16 | H18 | 1.1° | 0.0° |
| N19 | C17 | N18 | H19 | 179.8° | 180.0° |
| C17 | N19 | H20 | H21 | 180.0° | 180.0° |
| C08 | C07 | C06 | H12 | 180.0° | 179.6° |
| C07 | C08 | C09 | H13 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.6° |
| C08 | C07 | C06 | H11 | 179.9° | 180.0° |
| C07 | C08 | C09 | H14 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.0° | 0.3° |
| C07 | C06 | C05 | H11 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.2° | 0.0° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C06 | C07 | C08 | H13 | 180.0° | 180.0° |
| C17 | N16 | O15 | H18 | 180.0° | 180.0° |
| C17 | N16 | O15 | C14 | 111.5° | 179.9° |
| N16 | C17 | N18 | H19 | 0.0° | 0.0° |
| N16 | C17 | N19 | H20 | 0.0° | 0.1° |
| N16 | C17 | N19 | H21 | 180.0° | 180.0° |
| C08 | C09 | C10 | H14 | 180.0° | 179.4° |
| C08 | C09 | C10 | C05 | 0.1° | 0.6° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C08 | C07 | H12 | 180.0° | 180.0° |
| C06 | C05 | C10 | C09 | 0.2° | 0.3° |
| C06 | C05 | C10 | C04 | 179.9° | 180.0° |
| C06 | C05 | C04 | O03 | 108.9° | 90.0° |
| C06 | C05 | C10 | H1 | 179.8° | 180.0° |
| C06 | C05 | C04 | H9 | 131.0° | 150.1° |
| C06 | C05 | C04 | H10 | 11.2° | 30.0° |
| C05 | C06 | C07 | H12 | 179.8° | 179.7° |
| N16 | O15 | C14 | C13 | 50.9° | 180.0° |
| N16 | O15 | C14 | H16 | 68.8° | 60.0° |
| N16 | O15 | C14 | H17 | 170.6° | 60.0° |
| O15 | C14 | C13 | H16 | 119.7° | 120.1° |
| O15 | C14 | C13 | H17 | 119.7° | 119.9° |
| O15 | C14 | C13 | C12 | 62.3° | 180.0° |
| O15 | C14 | C13 | H2 | 58.1° | 59.9° |
| O15 | C14 | C13 | H3 | 177.3° | 60.1° |
| O15 | C14 | H16 | H17 | 120.9° | 120.0° |
| C14 | O15 | N16 | H18 | 68.5° | 0.0° |
| C09 | C10 | C05 | H1 | 180.0° | 179.7° |
| C09 | C10 | C05 | C04 | 179.9° | 179.7° |
| C10 | C09 | C08 | H13 | 180.0° | 179.7° |
| C14 | C13 | C12 | H2 | 120.4° | 120.1° |
| C14 | C13 | C12 | H3 | 120.5° | 119.9° |
| C14 | C13 | C12 | N01 | 49.9° | 65.1° |
| C14 | C13 | C12 | C20 | 168.9° | 175.0° |
| C14 | C13 | H2 | H3 | 118.7° | 120.0° |
| C14 | C13 | C12 | H15 | 73.7° | 55.0° |
| C13 | C14 | H16 | H17 | 120.9° | 119.9° |
| C33 | C32 | C34 | C31 | 121.0° | 120.0° |
| C33 | C32 | C34 | H31 | 118.8° | 119.9° |
| C33 | C32 | C31 | H31 | 119.1° | 119.9° |
| C33 | C32 | C31 | C30 | 171.3° | 175.0° |
| C33 | C32 | C31 | H29 | 68.2° | 55.0° |
| C33 | C32 | C31 | H30 | 50.8° | 65.0° |
| C32 | C33 | H32 | H33 | 120.0° | 120.0° |
| C32 | C33 | H32 | H34 | 120.0° | 120.0° |
| C32 | C33 | H33 | H34 | 120.0° | 120.0° |
| C33 | C32 | C34 | H35 | 180.0° | 180.0° |
| C33 | C32 | C34 | H36 | 60.0° | 60.0° |
| C33 | C32 | C34 | H37 | 60.0° | 60.0° |
| C10 | C05 | C04 | O03 | 71.0° | 90.0° |
| C10 | C05 | C04 | H9 | 49.1° | 29.9° |
| C10 | C05 | C04 | H10 | 168.9° | 150.0° |
| C10 | C05 | C06 | H11 | 179.8° | 180.0° |
| C05 | C10 | C09 | H14 | 179.9° | 180.0° |
| C05 | C04 | O03 | H9 | 120.1° | 119.9° |
| C05 | C04 | O03 | H10 | 120.1° | 120.0° |
| C05 | C04 | O03 | C02 | 111.2° | 180.0° |
| C04 | C05 | C10 | H1 | 0.1° | 0.0° |
| C05 | C04 | H9 | H10 | 119.7° | 120.0° |
| C04 | C05 | C06 | H11 | 0.1° | 0.0° |
| C34 | C32 | C31 | H31 | 120.2° | 120.0° |
| C34 | C32 | C31 | C30 | 68.1° | 64.9° |
| C34 | C32 | C31 | H29 | 52.5° | 175.0° |
| C34 | C32 | C31 | H30 | 171.4° | 55.0° |
| C34 | C32 | C33 | H32 | 180.0° | 60.0° |
| C34 | C32 | C33 | H33 | 60.0° | 60.0° |
| C34 | C32 | C33 | H34 | 60.0° | 180.0° |
| C32 | C34 | H35 | H36 | 120.0° | 120.0° |
| C32 | C34 | H35 | H37 | 120.0° | 120.0° |
| C32 | C34 | H36 | H37 | 120.0° | 120.0° |
| C13 | C12 | N01 | C20 | 114.1° | 120.0° |
| C13 | C12 | N01 | H15 | 123.0° | 120.1° |
| C13 | C12 | C20 | H15 | 117.7° | 120.0° |
| C13 | C12 | N01 | C02 | 150.9° | 85.0° |
| C13 | C12 | C20 | N22 | 83.6° | 60.0° |
| C13 | C12 | C20 | O21 | 95.8° | 120.0° |
| C12 | C13 | H2 | H3 | 118.7° | 120.0° |
| C13 | C12 | N01 | H8 | 29.1° | 95.0° |
| C12 | C13 | C14 | H16 | 178.0° | 59.9° |
| C12 | C13 | C14 | H17 | 57.4° | 60.0° |
| C32 | C31 | C30 | H29 | 120.5° | 120.1° |
| C32 | C31 | C30 | H30 | 120.5° | 120.0° |
| C32 | C31 | C30 | N29 | 55.6° | 65.1° |
| C32 | C31 | C30 | C35 | 174.8° | 174.9° |
| C32 | C31 | C30 | H28 | 65.3° | 54.9° |
| C32 | C31 | H29 | H30 | 118.4° | 120.0° |
| C31 | C32 | C33 | H32 | 58.0° | 60.0° |
| C31 | C32 | C33 | H33 | 62.0° | 179.9° |
| C31 | C32 | C33 | H34 | 178.0° | 59.9° |
| C31 | C32 | C34 | H35 | 59.0° | 60.0° |
| C31 | C32 | C34 | H36 | 179.0° | 179.9° |
| C31 | C32 | C34 | H37 | 61.0° | 60.0° |
| C04 | O03 | C02 | N01 | 139.1° | 180.0° |
| C04 | O03 | C02 | O11 | 40.6° | 0.0° |
| O03 | C04 | H9 | H10 | 119.7° | 120.1° |
| N01 | C12 | C20 | H15 | 123.6° | 120.0° |
| C12 | N01 | C02 | H8 | 180.0° | 180.0° |
| C12 | N01 | C02 | O11 | 1.2° | 0.0° |
| C12 | N01 | C02 | O03 | 179.1° | 180.0° |
| N01 | C12 | C20 | N22 | 157.7° | 180.0° |
| N01 | C12 | C20 | O21 | 22.9° | 0.0° |
| N01 | C12 | C13 | H2 | 170.3° | 55.0° |
| N01 | C12 | C13 | H3 | 70.6° | 175.0° |
| C20 | C12 | N01 | C02 | 95.0° | 155.0° |
| C12 | C20 | N22 | O21 | 179.5° | 180.0° |
| C12 | C20 | N22 | C23 | 177.4° | 180.0° |
| C20 | C12 | C13 | H2 | 70.7° | 65.0° |
| C20 | C12 | C13 | H3 | 48.4° | 55.0° |
| C20 | C12 | N01 | H8 | 85.0° | 25.0° |
| C12 | C20 | N22 | H22 | 2.6° | 0.0° |
| N01 | C02 | O11 | O03 | 179.7° | 180.0° |
| C02 | N01 | C12 | H15 | 27.9° | 35.0° |
| O11 | C02 | N01 | H8 | 178.8° | 180.0° |
| O03 | C02 | N01 | H8 | 0.9° | 0.0° |
| C02 | O03 | C04 | H9 | 128.7° | 60.1° |
| C02 | O03 | C04 | H10 | 8.9° | 60.0° |
| C31 | C30 | N29 | C35 | 118.2° | 120.0° |
| C31 | C30 | N29 | H28 | 120.2° | 120.0° |
| C31 | C30 | C35 | H28 | 119.8° | 120.1° |
| C31 | C30 | N29 | C27 | 118.8° | 85.0° |
| C31 | C30 | C35 | O36 | 70.1° | 60.0° |
| C31 | C30 | C35 | C37 | 168.1° | 180.0° |
| C31 | C30 | N29 | H27 | 61.2° | 95.0° |
| C30 | C31 | H29 | H30 | 118.4° | 119.9° |
| C30 | C31 | C32 | H31 | 52.2° | 55.1° |
| C31 | C30 | C35 | H38 | 49.1° | 60.0° |
| C20 | N22 | C23 | H22 | 180.0° | 180.0° |
| C20 | N22 | C23 | C27 | 143.9° | 155.0° |
| C20 | N22 | C23 | C24 | 96.9° | 85.0° |
| N22 | C20 | C12 | H15 | 34.1° | 60.0° |
| C20 | N22 | C23 | H23 | 27.3° | 35.0° |
| O21 | C20 | N22 | C23 | 2.1° | 0.0° |
| O21 | C20 | C12 | H15 | 146.5° | 120.0° |
| O21 | C20 | N22 | H22 | 177.9° | 180.0° |
| N22 | C23 | C27 | O28 | 83.8° | 18.7° |
| N22 | C23 | C27 | N29 | 94.3° | 161.3° |
| N22 | C23 | C27 | C24 | 120.8° | 120.0° |
| N22 | C23 | C27 | H23 | 117.6° | 120.0° |
| N22 | C23 | C24 | H23 | 124.7° | 120.0° |
| N22 | C23 | C24 | C25 | 50.0° | 54.6° |
| N22 | C23 | C24 | C26 | 168.8° | 65.4° |
| N22 | C23 | C24 | H4 | 72.6° | 174.6° |
| N29 | C30 | C35 | H28 | 122.1° | 120.0° |
| C30 | N29 | C27 | O28 | 0.5° | 5.0° |
| C30 | N29 | C27 | H27 | 180.0° | 179.9° |
| C30 | N29 | C27 | C23 | 177.6° | 175.0° |
| N29 | C30 | C35 | O36 | 48.0° | 60.0° |
| N29 | C30 | C35 | C37 | 73.8° | 60.0° |
| N29 | C30 | C31 | H29 | 176.1° | 55.1° |
| N29 | C30 | C31 | H30 | 64.9° | 175.0° |
| N29 | C30 | C35 | H38 | 167.2° | 180.0° |
| C35 | C30 | N29 | C27 | 123.0° | 155.0° |
| C30 | C35 | O36 | C37 | 121.7° | 120.0° |
| C30 | C35 | O36 | H38 | 118.3° | 120.0° |
| C30 | C35 | C37 | H38 | 119.0° | 120.0° |
| C30 | C35 | C37 | C38 | 78.3° | 175.0° |
| C35 | C30 | N29 | H27 | 57.0° | 25.0° |
| C35 | C30 | C31 | H29 | 64.7° | 65.0° |
| C35 | C30 | C31 | H30 | 54.3° | 55.0° |
| C30 | C35 | O36 | H39 | 180.0° | 60.0° |
| C30 | C35 | C37 | H40 | 161.6° | 65.0° |
| C30 | C35 | C37 | H41 | 41.8° | 55.1° |
| O28 | C27 | N29 | C23 | 178.1° | 180.0° |
| O28 | C27 | C23 | C24 | 37.0° | 101.3° |
| O28 | C27 | C23 | H23 | 158.6° | 138.7° |
| O28 | C27 | N29 | H27 | 179.6° | 175.0° |
| N29 | C27 | C23 | C24 | 144.9° | 78.7° |
| N29 | C27 | C23 | H23 | 23.3° | 41.3° |
| C27 | N29 | C30 | H28 | 1.4° | 35.0° |
| C27 | C23 | C24 | H23 | 121.4° | 120.0° |
| C27 | C23 | C24 | C25 | 163.9° | 65.4° |
| C27 | C23 | C24 | C26 | 77.3° | 174.6° |
| C27 | C23 | C24 | H4 | 41.3° | 54.6° |
| C27 | C23 | N22 | H22 | 36.1° | 25.0° |
| C23 | C27 | N29 | H27 | 2.3° | 5.0° |
| O36 | C35 | C37 | H38 | 120.9° | 120.0° |
| O36 | C35 | C37 | C38 | 161.6° | 65.0° |
| O36 | C35 | C30 | H28 | 170.1° | 180.0° |
| O36 | C35 | C37 | H40 | 41.5° | 55.0° |
| O36 | C35 | C37 | H41 | 78.3° | 175.0° |
| C35 | C37 | C38 | O39 | 103.0° | 0.0° |
| C35 | C37 | C38 | N40 | 77.6° | 179.9° |
| C35 | C37 | C38 | H40 | 120.1° | 120.0° |
| C35 | C37 | C38 | H41 | 120.1° | 120.0° |
| C37 | C35 | C30 | H28 | 48.3° | 60.0° |
| C37 | C35 | O36 | H39 | 58.3° | 59.9° |
| C35 | C37 | H40 | H41 | 119.8° | 120.1° |
| C23 | C24 | C25 | C26 | 115.1° | 120.0° |
| C23 | C24 | C25 | H4 | 122.7° | 120.0° |
| C23 | C24 | C26 | H4 | 118.8° | 120.0° |
| C23 | C24 | C26 | H5 | 180.0° | 66.3° |
| C23 | C24 | C26 | H6 | 60.0° | 173.7° |
| C23 | C24 | C26 | H7 | 60.0° | 53.7° |
| C24 | C23 | N22 | H22 | 83.1° | 95.0° |
| C23 | C24 | C25 | H24 | 180.0° | 60.0° |
| C23 | C24 | C25 | H25 | 60.0° | 180.0° |
| C23 | C24 | C25 | H26 | 60.0° | 60.0° |
| N40 | C41 | C42 | H43 | 119.7° | 120.0° |
| N40 | C41 | C42 | H44 | 119.8° | 120.0° |
| C41 | N40 | C38 | O39 | 0.4° | 0.1° |
| C41 | N40 | C38 | H42 | 180.0° | 179.9° |
| C41 | N40 | C38 | C37 | 179.1° | 180.0° |
| N40 | C41 | C42 | C43 | 58.2° | 179.9° |
| N40 | C41 | H43 | H44 | 120.8° | 120.0° |
| N40 | C41 | C42 | H45 | 177.5° | 60.0° |
| N40 | C41 | C42 | H46 | 61.0° | 60.0° |
| C42 | C41 | N40 | C38 | 133.9° | 180.0° |
| C41 | C42 | C43 | H45 | 119.3° | 120.0° |
| C41 | C42 | C43 | H46 | 119.3° | 120.0° |
| C41 | C42 | C43 | C44 | 79.4° | 90.0° |
| C41 | C42 | C43 | C48 | 98.9° | 90.3° |
| C42 | C41 | N40 | H42 | 46.1° | 0.1° |
| C42 | C41 | H43 | H44 | 120.7° | 120.0° |
| C41 | C42 | H45 | H46 | 122.1° | 120.0° |
| O39 | C38 | N40 | C37 | 179.4° | 179.9° |
| O39 | C38 | C37 | H40 | 137.0° | 120.1° |
| O39 | C38 | C37 | H41 | 17.1° | 120.0° |
| O39 | C38 | N40 | H42 | 179.6° | 180.0° |
| N40 | C38 | C37 | H40 | 42.5° | 60.0° |
| N40 | C38 | C37 | H41 | 162.3° | 59.9° |
| C38 | N40 | C41 | H43 | 14.2° | 60.0° |
| C38 | N40 | C41 | H44 | 106.4° | 60.1° |
| C38 | C37 | C35 | H38 | 40.7° | 55.0° |
| C38 | C37 | H40 | H41 | 119.8° | 119.9° |
| C37 | C38 | N40 | H42 | 0.9° | 0.1° |
| C25 | C24 | C26 | H4 | 122.2° | 120.0° |
| C25 | C24 | C26 | H5 | 61.0° | 53.7° |
| C25 | C24 | C26 | H6 | 179.0° | 66.3° |
| C25 | C24 | C26 | H7 | 59.0° | 173.7° |
| C25 | C24 | C23 | H23 | 74.8° | 174.6° |
| C24 | C25 | H24 | H25 | 120.0° | 120.0° |
| C24 | C25 | H24 | H26 | 120.0° | 120.0° |
| C24 | C25 | H25 | H26 | 120.0° | 120.0° |
| C24 | C26 | H5 | H6 | 120.0° | 120.0° |
| C24 | C26 | H5 | H7 | 120.0° | 120.0° |
| C24 | C26 | H6 | H7 | 120.0° | 120.0° |
| C26 | C24 | C23 | H23 | 44.1° | 54.6° |
| C26 | C24 | C25 | H24 | 64.9° | 180.0° |
| C26 | C24 | C25 | H25 | 55.1° | 60.0° |
| C26 | C24 | C25 | H26 | 175.1° | 60.0° |
| C42 | C43 | C44 | C48 | 178.2° | 179.7° |
| C42 | C43 | C44 | C45 | 178.9° | 179.7° |
| C42 | C43 | C48 | C47 | 178.7° | 179.7° |
| C43 | C42 | C41 | H43 | 61.5° | 60.0° |
| C43 | C42 | C41 | H44 | 178.0° | 60.0° |
| C43 | C42 | H45 | H46 | 122.1° | 120.0° |
| C42 | C43 | C44 | H47 | 1.1° | 0.3° |
| C42 | C43 | C48 | H51 | 1.3° | 0.2° |
| C43 | C44 | C45 | H47 | 180.0° | 179.9° |
| C44 | C43 | C48 | C47 | 0.5° | 0.1° |
| C43 | C44 | C45 | C46 | 0.3° | 0.1° |
| C44 | C43 | C42 | H45 | 39.9° | 150.0° |
| C44 | C43 | C42 | H46 | 161.3° | 30.0° |
| C43 | C44 | C45 | H48 | 179.7° | 179.9° |
| C44 | C43 | C48 | H51 | 179.5° | 180.0° |
| C48 | C43 | C44 | C45 | 0.6° | 0.0° |
| C43 | C48 | C47 | H51 | 180.0° | 179.9° |
| C43 | C48 | C47 | C46 | 0.1° | 0.1° |
| C48 | C43 | C42 | H45 | 141.9° | 29.7° |
| C48 | C43 | C42 | H46 | 20.4° | 149.7° |
| C48 | C43 | C44 | H47 | 179.4° | 179.9° |
| C43 | C48 | C47 | H50 | 179.9° | 180.0° |
| C44 | C45 | C46 | H48 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 0.1° | 0.1° |
| C44 | C45 | C46 | H49 | 180.0° | 180.0° |
| C48 | C47 | C46 | C45 | 0.2° | NaN° |
| C48 | C47 | C46 | H50 | 180.0° | 180.0° |
| C48 | C47 | C46 | H49 | 179.8° | 179.9° |
| C45 | C46 | C47 | H49 | 180.0° | 179.9° |
| C46 | C45 | C44 | H47 | 179.7° | 180.0° |
| C45 | C46 | C47 | H50 | 179.8° | 180.0° |
| C47 | C46 | C45 | H48 | 179.9° | 179.9° |
| C46 | C47 | C48 | H51 | 179.9° | 180.0° |
| H1 | C10 | C09 | H14 | 0.1° | 0.3° |
| H2 | C13 | C12 | H15 | 46.7° | 175.0° |
| H2 | C13 | C14 | H16 | 61.6° | 179.9° |
| H2 | C13 | C14 | H17 | 177.8° | 60.0° |
| H3 | C13 | C12 | H15 | 165.9° | 65.0° |
| H3 | C13 | C14 | H16 | 57.6° | 60.0° |
| H3 | C13 | C14 | H17 | 63.0° | NaN° |
| H4 | C24 | C26 | H5 | 61.2° | 173.7° |
| H4 | C24 | C26 | H6 | 58.8° | 53.7° |
| H4 | C24 | C26 | H7 | 178.8° | 66.3° |
| H4 | C24 | C23 | H23 | 162.7° | 65.4° |
| H4 | C24 | C25 | H24 | 57.3° | 60.0° |
| H4 | C24 | C25 | H25 | 177.3° | 60.0° |
| H4 | C24 | C25 | H26 | 62.7° | NaN° |
| H5 | C26 | H6 | H7 | 120.0° | 120.1° |
| H8 | N01 | C12 | H15 | 152.0° | 145.0° |
| H11 | C06 | C07 | H12 | 0.1° | 0.4° |
| H12 | C07 | C08 | H13 | 0.0° | 0.4° |
| H13 | C08 | C09 | H14 | 0.0° | 0.3° |
| H22 | N22 | C23 | H23 | 152.7° | 145.0° |
| H24 | C25 | H25 | H26 | 120.0° | 120.0° |
| H27 | N29 | C30 | H28 | 178.6° | 145.0° |
| H28 | C30 | C31 | H29 | 55.2° | 175.0° |
| H28 | C30 | C31 | H30 | 174.2° | 65.1° |
| H28 | C30 | C35 | H38 | 70.7° | 60.1° |
| H29 | C31 | C32 | H31 | 172.7° | 64.9° |
| H30 | C31 | C32 | H31 | 68.4° | 175.0° |
| H31 | C32 | C33 | H32 | 61.2° | 180.0° |
| H31 | C32 | C33 | H33 | 178.8° | 60.0° |
| H31 | C32 | C33 | H34 | 58.8° | 60.0° |
| H31 | C32 | C34 | H35 | 61.2° | 60.0° |
| H31 | C32 | C34 | H36 | 58.8° | 59.9° |
| H31 | C32 | C34 | H37 | 178.8° | 180.0° |
| H32 | C33 | H33 | H34 | 120.0° | 120.0° |
| H35 | C34 | H36 | H37 | 120.0° | 120.0° |
| H38 | C35 | O36 | H39 | 61.7° | 180.0° |
| H38 | C35 | C37 | H40 | 79.4° | 175.0° |
| H38 | C35 | C37 | H41 | 160.8° | 65.0° |
| H42 | N40 | C41 | H43 | 165.8° | 119.9° |
| H42 | N40 | C41 | H44 | 73.6° | 120.1° |
| H43 | C41 | C42 | H45 | 57.7° | 180.0° |
| H43 | C41 | C42 | H46 | 179.2° | 60.0° |
| H44 | C41 | C42 | H45 | 62.8° | 60.0° |
| H44 | C41 | C42 | H46 | 58.7° | 180.0° |
| H47 | C44 | C45 | H48 | 0.3° | 0.0° |
| H48 | C45 | C46 | H49 | 0.1° | 0.0° |
| H49 | C46 | C47 | H50 | 0.2° | 0.0° |
| H50 | C47 | C48 | H51 | 0.1° | 0.1° |
