DE0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N33 | C32 | sing | 1.47Å | 1.46Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C23 | N24 | sing | 1.47Å | 1.46Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C40 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C38 | sing | 1.51Å | 1.52Å | |
| C37 | C35 | sing | 1.51Å | 1.51Å | |
| C41 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C38 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| N34 | C35 | sing | 1.37Å | 1.44Å | |
| N34 | C28 | sing | 1.48Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C03 | N04 | sing | 1.48Å | 1.45Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C35 | O36 | doub | 1.21Å | 1.18Å | |
| O06 | C05 | doub | 1.21Å | 1.20Å | |
| N25 | C19 | sing | 1.48Å | 1.46Å | |
| N25 | C26 | sing | 1.36Å | 1.44Å | |
| C28 | C26 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C26 | O27 | doub | 1.21Å | 1.20Å | |
| N04 | C05 | sing | 1.36Å | 1.44Å | |
| C05 | C07 | sing | 1.51Å | 1.51Å | |
| O42 | C18 | doub | 1.21Å | 1.21Å | |
| O11 | C10 | doub | 1.21Å | 1.20Å | |
| C18 | N17 | sing | 1.37Å | 1.43Å | |
| N45 | C44 | doub | 1.30Å | 1.28Å | |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| C10 | N09 | sing | 1.36Å | 1.44Å | |
| C08 | N09 | sing | 1.48Å | 1.45Å | |
| N17 | C16 | sing | 1.48Å | 1.45Å | |
| C12 | N43 | sing | 1.46Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C44 | N43 | sing | 1.38Å | 1.44Å | |
| C44 | N46 | sing | 1.37Å | 1.43Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.08Å | 1.08Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C39 | H37 | sing | 1.08Å | 1.08Å | |
| C40 | H38 | sing | 1.08Å | 1.08Å | |
| C41 | H39 | sing | 1.08Å | 1.08Å | |
| N04 | H40 | sing | 0.97Å | 1.00Å | |
| N09 | H41 | sing | 0.97Å | 1.00Å | |
| N17 | H42 | sing | 0.97Å | 1.00Å | |
| N24 | H43 | sing | 1.01Å | 1.00Å | |
| N24 | H44 | sing | 1.01Å | 1.00Å | |
| N25 | H46 | sing | 0.97Å | 1.00Å | |
| N33 | H47 | sing | 1.01Å | 1.00Å | |
| N33 | H48 | sing | 1.01Å | 1.00Å | |
| N34 | H50 | sing | 0.97Å | 1.00Å | |
| N43 | H51 | sing | 0.97Å | 1.00Å | |
| N45 | H52 | sing | 0.97Å | 1.00Å | |
| N46 | H53 | sing | 0.97Å | 1.00Å | |
| N46 | H54 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N33 | C32 | C31 | 106.8° | 109.5° |
| N33 | C32 | H33 | 110.1° | 109.5° |
| N33 | C32 | H34 | 110.1° | 109.4° |
| C32 | N33 | H47 | 109.5° | 111.0° |
| C32 | N33 | H48 | 109.5° | 111.0° |
| C32 | C31 | C30 | 114.0° | 109.5° |
| C32 | C31 | H31 | 108.3° | 109.5° |
| C32 | C31 | H32 | 108.3° | 109.5° |
| C31 | C32 | H33 | 110.2° | 109.5° |
| C31 | C32 | H34 | 110.1° | 109.5° |
| N24 | C23 | C22 | 111.2° | 109.5° |
| N24 | C23 | H25 | 109.0° | 109.5° |
| N24 | C23 | H26 | 109.0° | 109.5° |
| C23 | N24 | H43 | 109.5° | 111.0° |
| C23 | N24 | H44 | 109.5° | 111.0° |
| C23 | C22 | C21 | 107.5° | 109.5° |
| C23 | C22 | H9 | 110.0° | 109.5° |
| C23 | C22 | H10 | 110.0° | 109.5° |
| C22 | C23 | H25 | 109.0° | 109.5° |
| C22 | C23 | H26 | 109.0° | 109.5° |
| C22 | C21 | C20 | 113.1° | 109.5° |
| C22 | C21 | H7 | 108.6° | 109.5° |
| C22 | C21 | H8 | 108.6° | 109.5° |
| C21 | C22 | H9 | 110.0° | 109.4° |
| C21 | C22 | H10 | 109.9° | 109.5° |
| C21 | C20 | C19 | 110.3° | 109.5° |
| C21 | C20 | H5 | 109.3° | 109.5° |
| C21 | C20 | H6 | 109.2° | 109.4° |
| C20 | C21 | H7 | 108.5° | 109.4° |
| C20 | C21 | H8 | 108.5° | 109.5° |
| C41 | C40 | C38 | 119.9° | 120.1° |
| C40 | C41 | C01 | 119.5° | 120.0° |
| C41 | C40 | H38 | 120.0° | 120.0° |
| C40 | C41 | H39 | 120.3° | 120.0° |
| C40 | C38 | C37 | 121.5° | 120.0° |
| C40 | C38 | C39 | 120.9° | 119.9° |
| C38 | C40 | H38 | 120.1° | 119.9° |
| C38 | C37 | C35 | 112.3° | 109.6° |
| C37 | C38 | C39 | 117.5° | 120.0° |
| C38 | C37 | H35 | 108.8° | 109.5° |
| C38 | C37 | H36 | 108.8° | 109.4° |
| C37 | C35 | N34 | 114.7° | 118.5° |
| C37 | C35 | O36 | 122.3° | 120.8° |
| C35 | C37 | H35 | 108.8° | 109.4° |
| C35 | C37 | H36 | 108.7° | 109.4° |
| C41 | C01 | C02 | 119.6° | 120.0° |
| C41 | C01 | H12 | 120.2° | 120.0° |
| C01 | C41 | H39 | 120.2° | 120.0° |
| C31 | C30 | C29 | 111.4° | 109.5° |
| C31 | C30 | H29 | 109.0° | 109.4° |
| C31 | C30 | H30 | 109.0° | 109.5° |
| C30 | C31 | H31 | 108.3° | 109.5° |
| C30 | C31 | H32 | 108.3° | 109.5° |
| C38 | C39 | C02 | 119.0° | 120.0° |
| C38 | C39 | H37 | 120.5° | 120.0° |
| C01 | C02 | C39 | 121.0° | 120.0° |
| C01 | C02 | C03 | 119.3° | 119.9° |
| C02 | C01 | H12 | 120.2° | 120.0° |
| C39 | C02 | C03 | 119.7° | 120.1° |
| C02 | C39 | H37 | 120.5° | 119.9° |
| C30 | C29 | C28 | 109.6° | 109.5° |
| C30 | C29 | H27 | 109.5° | 109.5° |
| C30 | C29 | H28 | 109.5° | 109.5° |
| C29 | C30 | H29 | 109.0° | 109.4° |
| C29 | C30 | H30 | 109.0° | 109.5° |
| C02 | C03 | N04 | 115.0° | 109.0° |
| C02 | C03 | H13 | 108.1° | 109.5° |
| C02 | C03 | H14 | 108.1° | 109.5° |
| C35 | N34 | C28 | 122.7° | 115.5° |
| N34 | C35 | O36 | 123.0° | 120.7° |
| C35 | N34 | H50 | 118.6° | 122.3° |
| N34 | C28 | C29 | 107.9° | 109.7° |
| N34 | C28 | C26 | 110.9° | 108.7° |
| N34 | C28 | H11 | 110.5° | 109.6° |
| C28 | N34 | H50 | 118.6° | 122.2° |
| C20 | C19 | N25 | 110.8° | 109.6° |
| C20 | C19 | C18 | 109.9° | 109.6° |
| C19 | C20 | H5 | 109.2° | 109.5° |
| C19 | C20 | H6 | 109.3° | 109.5° |
| C20 | C19 | H24 | 108.5° | 109.6° |
| C03 | N04 | C05 | 117.7° | 116.5° |
| N04 | C03 | H13 | 108.1° | 109.6° |
| N04 | C03 | H14 | 108.1° | 109.6° |
| C03 | N04 | H40 | 121.1° | 121.8° |
| C29 | C28 | C26 | 108.2° | 109.6° |
| C29 | C28 | H11 | 109.6° | 109.6° |
| C28 | C29 | H27 | 109.4° | 109.5° |
| C28 | C29 | H28 | 109.4° | 109.5° |
| O06 | C05 | N04 | 122.8° | 120.4° |
| O06 | C05 | C07 | 122.2° | 120.4° |
| C19 | N25 | C26 | 123.0° | 116.6° |
| N25 | C19 | C18 | 109.5° | 108.8° |
| N25 | C19 | H24 | 109.4° | 109.7° |
| C19 | N25 | H46 | 118.5° | 121.7° |
| N25 | C26 | C28 | 118.1° | 119.0° |
| N25 | C26 | O27 | 120.7° | 120.5° |
| C26 | N25 | H46 | 118.5° | 121.7° |
| C28 | C26 | O27 | 121.2° | 120.5° |
| C26 | C28 | H11 | 109.7° | 109.6° |
| C19 | C18 | O42 | 122.0° | 120.5° |
| C19 | C18 | N17 | 115.3° | 118.9° |
| C18 | C19 | H24 | 108.7° | 109.6° |
| N04 | C05 | C07 | 115.1° | 119.2° |
| C05 | N04 | H40 | 121.2° | 121.8° |
| C05 | C07 | C08 | 107.1° | 109.5° |
| C05 | C07 | H15 | 110.1° | 109.4° |
| C05 | C07 | H16 | 110.1° | 109.5° |
| O42 | C18 | N17 | 122.7° | 120.6° |
| O11 | C10 | C12 | 120.3° | 120.5° |
| O11 | C10 | N09 | 121.6° | 120.4° |
| C18 | N17 | C16 | 123.0° | 115.4° |
| C18 | N17 | H42 | 118.5° | 122.3° |
| N45 | C44 | N43 | 123.5° | 119.9° |
| N45 | C44 | N46 | 122.7° | 120.0° |
| C44 | N45 | H52 | 112.0° | 120.0° |
| C07 | C08 | N09 | 114.4° | 108.9° |
| C08 | C07 | H15 | 110.1° | 109.5° |
| C08 | C07 | H16 | 110.1° | 109.5° |
| C07 | C08 | H17 | 108.2° | 109.5° |
| C07 | C08 | H18 | 108.2° | 109.6° |
| C12 | C10 | N09 | 118.0° | 119.1° |
| C10 | C12 | N43 | 110.1° | 109.4° |
| C10 | C12 | C13 | 108.8° | 109.4° |
| C10 | C12 | H19 | 110.5° | 109.5° |
| C10 | N09 | C08 | 116.7° | 116.6° |
| C10 | N09 | H41 | 121.6° | 121.7° |
| N09 | C08 | H17 | 108.3° | 109.6° |
| N09 | C08 | H18 | 108.2° | 109.6° |
| C08 | N09 | H41 | 121.6° | 121.7° |
| N17 | C16 | C15 | 107.8° | 108.6° |
| N17 | C16 | H22 | 109.9° | 109.6° |
| N17 | C16 | H23 | 109.9° | 109.8° |
| C16 | N17 | H42 | 118.5° | 122.3° |
| N43 | C12 | C13 | 105.6° | 109.4° |
| C12 | N43 | C44 | 121.0° | 120.0° |
| N43 | C12 | H19 | 111.7° | 109.5° |
| C12 | N43 | H51 | 119.5° | 120.0° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C12 | C13 | H1 | 109.1° | 109.5° |
| C12 | C13 | H2 | 109.1° | 109.5° |
| C13 | C12 | H19 | 110.1° | 109.5° |
| N43 | C44 | N46 | 113.8° | 120.0° |
| C44 | N43 | H51 | 119.5° | 120.0° |
| C44 | N46 | H53 | 120.0° | 120.0° |
| C44 | N46 | H54 | 120.0° | 120.0° |
| C13 | C14 | C15 | 108.0° | 109.5° |
| C14 | C13 | H1 | 109.1° | 109.4° |
| C14 | C13 | H2 | 109.1° | 109.5° |
| C13 | C14 | H20 | 109.8° | 109.5° |
| C13 | C14 | H21 | 109.8° | 109.4° |
| C14 | C15 | C16 | 110.7° | 109.5° |
| C14 | C15 | H3 | 109.2° | 109.5° |
| C14 | C15 | H4 | 109.2° | 109.4° |
| C15 | C14 | H20 | 109.8° | 109.5° |
| C15 | C14 | H21 | 109.8° | 109.5° |
| C16 | C15 | H3 | 109.2° | 109.5° |
| C16 | C15 | H4 | 109.2° | 109.5° |
| C15 | C16 | H22 | 109.9° | 109.7° |
| C15 | C16 | H23 | 109.9° | 109.6° |
| H1 | C13 | H2 | 109.4° | 109.4° |
| H3 | C15 | H4 | 109.4° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H13 | C03 | H14 | 109.5° | 109.6° |
| H15 | C07 | H16 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.5° | 109.7° |
| H20 | C14 | H21 | 109.4° | 109.4° |
| H22 | C16 | H23 | 109.5° | 109.6° |
| H25 | C23 | H26 | 109.5° | 109.5° |
| H27 | C29 | H28 | 109.5° | 109.4° |
| H29 | C30 | H30 | 109.4° | 109.5° |
| H31 | C31 | H32 | 109.5° | 109.4° |
| H33 | C32 | H34 | 109.5° | 109.5° |
| H35 | C37 | H36 | 109.5° | 109.4° |
| H43 | N24 | H44 | 109.4° | 111.0° |
| H47 | N33 | H48 | 109.5° | 111.0° |
| H53 | N46 | H54 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N33 | C32 | C31 | H33 | 119.6° | 120.0° |
| N33 | C32 | C31 | H34 | 119.6° | 119.9° |
| N33 | C32 | C31 | C30 | 168.3° | 180.0° |
| N33 | C32 | C31 | H31 | 47.6° | 60.0° |
| N33 | C32 | C31 | H32 | 71.1° | 60.0° |
| N33 | C32 | H33 | H34 | 121.2° | 119.9° |
| C32 | N33 | H47 | H48 | 120.0° | 124.0° |
| C32 | C31 | C30 | H31 | 120.7° | 120.0° |
| C32 | C31 | C30 | H32 | 120.7° | 120.0° |
| C32 | C31 | C30 | C29 | 58.5° | 180.0° |
| C32 | C31 | C30 | H29 | 61.8° | 60.0° |
| C32 | C31 | C30 | H30 | 178.8° | 60.0° |
| C32 | C31 | H31 | H32 | 117.9° | 120.0° |
| C31 | C32 | H33 | H34 | 121.2° | 120.0° |
| C31 | C32 | N33 | H47 | 180.0° | 180.0° |
| C31 | C32 | N33 | H48 | 60.0° | 56.0° |
| N24 | C23 | C22 | H25 | 120.3° | 120.0° |
| N24 | C23 | C22 | H26 | 120.3° | 120.0° |
| N24 | C23 | C22 | C21 | 164.3° | 180.0° |
| N24 | C23 | C22 | H9 | 76.0° | 60.0° |
| N24 | C23 | C22 | H10 | 44.6° | 60.0° |
| N24 | C23 | H25 | H26 | 119.2° | 120.0° |
| C23 | N24 | H43 | H44 | 120.0° | 124.0° |
| C23 | C22 | C21 | H9 | 119.7° | 120.0° |
| C23 | C22 | C21 | H10 | 119.7° | 120.1° |
| C23 | C22 | C21 | C20 | 176.7° | 180.0° |
| C23 | C22 | C21 | H7 | 62.8° | 60.1° |
| C23 | C22 | C21 | H8 | 56.1° | 60.0° |
| C23 | C22 | H9 | H10 | 120.9° | 120.0° |
| C22 | C23 | H25 | H26 | 119.2° | 120.0° |
| C22 | C23 | N24 | H43 | 180.0° | 180.0° |
| C22 | C23 | N24 | H44 | 60.0° | 56.0° |
| C22 | C21 | C20 | H7 | 120.6° | 119.9° |
| C22 | C21 | C20 | H8 | 120.6° | 120.0° |
| C22 | C21 | C20 | C19 | 72.1° | 180.0° |
| C22 | C21 | C20 | H5 | 48.0° | 60.0° |
| C22 | C21 | C20 | H6 | 167.7° | 60.1° |
| C22 | C21 | H7 | H8 | 118.3° | 120.0° |
| C21 | C22 | H9 | H10 | 120.9° | 120.0° |
| C21 | C22 | C23 | H25 | 44.1° | 60.0° |
| C21 | C22 | C23 | H26 | 75.4° | 60.0° |
| C21 | C20 | C19 | H5 | 120.1° | 120.0° |
| C21 | C20 | C19 | H6 | 120.1° | 119.9° |
| C21 | C20 | C19 | N25 | 51.8° | 60.3° |
| C21 | C20 | C19 | C18 | 172.9° | 179.6° |
| C21 | C20 | H5 | H6 | 119.6° | 120.0° |
| C20 | C21 | H7 | H8 | 118.3° | 120.0° |
| C20 | C21 | C22 | H9 | 57.0° | 60.0° |
| C20 | C21 | C22 | H10 | 63.6° | 59.9° |
| C21 | C20 | C19 | H24 | 68.3° | 60.1° |
| C41 | C40 | C38 | H38 | 180.0° | 179.9° |
| C41 | C40 | C38 | C37 | 178.6° | 179.9° |
| C40 | C41 | C01 | H39 | 180.0° | 180.0° |
| C41 | C40 | C38 | C39 | 0.8° | 0.0° |
| C40 | C41 | C01 | C02 | 0.1° | 0.1° |
| C40 | C41 | C01 | H12 | 179.9° | 180.0° |
| C40 | C38 | C37 | C39 | 178.0° | 179.9° |
| C40 | C38 | C37 | C35 | 67.6° | 103.1° |
| C38 | C40 | C41 | C01 | 0.1° | 0.1° |
| C40 | C38 | C39 | C02 | 1.5° | 0.1° |
| C40 | C38 | C37 | H35 | 52.8° | 136.9° |
| C40 | C38 | C37 | H36 | 172.0° | 17.0° |
| C40 | C38 | C39 | H37 | 178.5° | 179.9° |
| C38 | C40 | C41 | H39 | 180.0° | 179.9° |
| C38 | C37 | C35 | H35 | 120.4° | 120.1° |
| C38 | C37 | C35 | H36 | 120.4° | 120.0° |
| C37 | C38 | C39 | C02 | 179.5° | 179.8° |
| C38 | C37 | C35 | N34 | 152.3° | 163.0° |
| C38 | C37 | C35 | O36 | 29.4° | 17.0° |
| C38 | C37 | H35 | H36 | 118.7° | 119.9° |
| C37 | C38 | C39 | H37 | 0.5° | 0.1° |
| C37 | C38 | C40 | H38 | 1.3° | 0.2° |
| C35 | C37 | C38 | C39 | 114.5° | 77.0° |
| C37 | C35 | N34 | O36 | 178.3° | 180.0° |
| C37 | C35 | N34 | C28 | 180.0° | 179.3° |
| C35 | C37 | H35 | H36 | 118.7° | 119.9° |
| C37 | C35 | N34 | H50 | 0.1° | 0.7° |
| C41 | C01 | C02 | H12 | 180.0° | 180.0° |
| C41 | C01 | C02 | C39 | 0.7° | 0.0° |
| C41 | C01 | C02 | C03 | 178.0° | 179.9° |
| C01 | C41 | C40 | H38 | 180.0° | 180.0° |
| C31 | C30 | C29 | H29 | 120.3° | 120.0° |
| C31 | C30 | C29 | H30 | 120.3° | 120.0° |
| C31 | C30 | C29 | C28 | 165.8° | 180.0° |
| C31 | C30 | C29 | H27 | 45.8° | 60.0° |
| C31 | C30 | C29 | H28 | 74.2° | 60.0° |
| C31 | C30 | H29 | H30 | 119.1° | 120.0° |
| C30 | C31 | H31 | H32 | 117.9° | 120.0° |
| C30 | C31 | C32 | H33 | 72.1° | 60.0° |
| C30 | C31 | C32 | H34 | 48.7° | 60.0° |
| C38 | C39 | C02 | C01 | 1.5° | 0.1° |
| C38 | C39 | C02 | H37 | 180.0° | 179.9° |
| C38 | C39 | C02 | C03 | 178.8° | 179.8° |
| C39 | C38 | C37 | H35 | 125.1° | 43.1° |
| C39 | C38 | C37 | H36 | 5.9° | 163.0° |
| C39 | C38 | C40 | H38 | 179.2° | 179.9° |
| C01 | C02 | C39 | C03 | 177.3° | 180.0° |
| C01 | C02 | C03 | N04 | 113.2° | 134.7° |
| C01 | C02 | C03 | H13 | 125.9° | 105.5° |
| C01 | C02 | C03 | H14 | 7.6° | 14.8° |
| C01 | C02 | C39 | H37 | 178.5° | 179.9° |
| C02 | C01 | C41 | H39 | 180.0° | 180.0° |
| C39 | C02 | C03 | N04 | 69.4° | 45.3° |
| C39 | C02 | C01 | H12 | 179.3° | 179.9° |
| C39 | C02 | C03 | H13 | 51.4° | 74.5° |
| C39 | C02 | C03 | H14 | 169.7° | 165.2° |
| C30 | C29 | C28 | N34 | 68.6° | 65.7° |
| C30 | C29 | C28 | H27 | 120.0° | 120.0° |
| C30 | C29 | C28 | H28 | 120.0° | 120.0° |
| C30 | C29 | C28 | C26 | 171.4° | 175.0° |
| C30 | C29 | C28 | H11 | 51.8° | 54.7° |
| C30 | C29 | H27 | H28 | 120.0° | 120.0° |
| C29 | C30 | H29 | H30 | 119.1° | 120.0° |
| C29 | C30 | C31 | H31 | 179.2° | 60.0° |
| C29 | C30 | C31 | H32 | 62.1° | 60.0° |
| C02 | C03 | N04 | H13 | 120.8° | 119.8° |
| C02 | C03 | N04 | H14 | 120.8° | 119.9° |
| C02 | C03 | N04 | C05 | 118.6° | 174.3° |
| C03 | C02 | C01 | H12 | 2.0° | 0.1° |
| C02 | C03 | H13 | H14 | 117.5° | 120.2° |
| C03 | C02 | C39 | H37 | 1.2° | 0.1° |
| C02 | C03 | N04 | H40 | 61.4° | 5.8° |
| C35 | N34 | C28 | H50 | 180.0° | 180.0° |
| C35 | N34 | C28 | C29 | 136.0° | 105.8° |
| C35 | N34 | C28 | C26 | 105.7° | 134.4° |
| C35 | N34 | C28 | H11 | 16.2° | 14.6° |
| N34 | C35 | C37 | H35 | 31.8° | 42.9° |
| N34 | C35 | C37 | H36 | 87.3° | 77.0° |
| N34 | C28 | C29 | C26 | 120.0° | 119.2° |
| N34 | C28 | C29 | H11 | 120.4° | 120.4° |
| C28 | N34 | C35 | O36 | 1.8° | 0.7° |
| N34 | C28 | C26 | N25 | 4.5° | 179.7° |
| N34 | C28 | C26 | H11 | 122.4° | 119.8° |
| N34 | C28 | C26 | O27 | 176.4° | 0.3° |
| N34 | C28 | C29 | H27 | 171.4° | 54.3° |
| N34 | C28 | C29 | H28 | 51.4° | 174.2° |
| C20 | C19 | N25 | C18 | 121.3° | 119.8° |
| C20 | C19 | N25 | H24 | 119.6° | 120.3° |
| C20 | C19 | N25 | C26 | 129.5° | 14.9° |
| C20 | C19 | C18 | H24 | 118.7° | 120.3° |
| C20 | C19 | C18 | O42 | 42.6° | 131.9° |
| C20 | C19 | C18 | N17 | 137.5° | 48.2° |
| C19 | C20 | H5 | H6 | 119.6° | 120.0° |
| C19 | C20 | C21 | H7 | 167.3° | 60.1° |
| C19 | C20 | C21 | H8 | 48.4° | 60.0° |
| C20 | C19 | N25 | H46 | 50.5° | 165.2° |
| C03 | N04 | C05 | O06 | 2.7° | 0.0° |
| C03 | N04 | C05 | H40 | 180.0° | 179.9° |
| C03 | N04 | C05 | C07 | 178.0° | 180.0° |
| N04 | C03 | H13 | H14 | 117.5° | 120.3° |
| C29 | C28 | C26 | N25 | 113.7° | 59.8° |
| C29 | C28 | C26 | H11 | 119.5° | 120.3° |
| C29 | C28 | C26 | O27 | 65.5° | 120.2° |
| C28 | C29 | H27 | H28 | 119.9° | 120.0° |
| C28 | C29 | C30 | H29 | 73.9° | 60.0° |
| C28 | C29 | C30 | H30 | 45.5° | 60.0° |
| C29 | C28 | N34 | H50 | 44.0° | 74.2° |
| O36 | C35 | C37 | H35 | 149.9° | 137.1° |
| O36 | C35 | C37 | H36 | 91.0° | 103.0° |
| O36 | C35 | N34 | H50 | 178.2° | 179.3° |
| O06 | C05 | N04 | C07 | 179.4° | 180.0° |
| O06 | C05 | C07 | C08 | 76.2° | 8.2° |
| O06 | C05 | C07 | H15 | 43.5° | 111.8° |
| O06 | C05 | C07 | H16 | 164.2° | 128.3° |
| O06 | C05 | N04 | H40 | 177.3° | 179.8° |
| C19 | N25 | C26 | H46 | 180.0° | 179.9° |
| C19 | N25 | C26 | C28 | 178.3° | 179.1° |
| N25 | C19 | C18 | H24 | 119.5° | 119.9° |
| C19 | N25 | C26 | O27 | 0.8° | 0.9° |
| N25 | C19 | C18 | O42 | 79.2° | 12.1° |
| N25 | C19 | C18 | N17 | 100.7° | 168.0° |
| N25 | C19 | C20 | H5 | 172.0° | 179.7° |
| N25 | C19 | C20 | H6 | 68.3° | 59.6° |
| N25 | C26 | C28 | O27 | 179.1° | 180.0° |
| C26 | N25 | C19 | C18 | 109.1° | 104.9° |
| N25 | C26 | C28 | H11 | 126.8° | 60.5° |
| C26 | N25 | C19 | H24 | 9.9° | 135.2° |
| C26 | C28 | C29 | H27 | 51.3° | 65.0° |
| C26 | C28 | C29 | H28 | 68.6° | 55.0° |
| C28 | C26 | N25 | H46 | 1.7° | 0.8° |
| C26 | C28 | N34 | H50 | 74.3° | 45.6° |
| C19 | C18 | O42 | N17 | 179.9° | 179.9° |
| C19 | C18 | N17 | C16 | 178.9° | 179.5° |
| C18 | C19 | C20 | H5 | 67.0° | 60.4° |
| C18 | C19 | C20 | H6 | 52.8° | 59.6° |
| C19 | C18 | N17 | H42 | 1.1° | 0.5° |
| C18 | C19 | N25 | H46 | 70.8° | 75.0° |
| O27 | C26 | C28 | H11 | 54.0° | 119.5° |
| O27 | C26 | N25 | H46 | 179.2° | 179.2° |
| N04 | C05 | C07 | C08 | 103.2° | 171.8° |
| C05 | N04 | C03 | H13 | 2.2° | 54.5° |
| C05 | N04 | C03 | H14 | 120.6° | 65.8° |
| N04 | C05 | C07 | H15 | 137.2° | 68.2° |
| N04 | C05 | C07 | H16 | 16.4° | 51.8° |
| C05 | C07 | C08 | H15 | 119.6° | 119.9° |
| C05 | C07 | C08 | H16 | 119.6° | 120.0° |
| C05 | C07 | C08 | N09 | 88.4° | 175.3° |
| C05 | C07 | H15 | H16 | 121.1° | 120.0° |
| C05 | C07 | C08 | H17 | 32.3° | 64.9° |
| C05 | C07 | C08 | H18 | 150.9° | 55.4° |
| C07 | C05 | N04 | H40 | 2.0° | 0.1° |
| O42 | C18 | N17 | C16 | 1.0° | 0.6° |
| O42 | C18 | C19 | H24 | 161.3° | 107.8° |
| O42 | C18 | N17 | H42 | 179.0° | 179.4° |
| O11 | C10 | C12 | N09 | 176.8° | 179.8° |
| O11 | C10 | N09 | C08 | 1.3° | 0.3° |
| O11 | C10 | C12 | N43 | 147.3° | 146.4° |
| O11 | C10 | C12 | C13 | 97.4° | 26.5° |
| O11 | C10 | C12 | H19 | 23.5° | 93.5° |
| O11 | C10 | N09 | H41 | 178.7° | 179.8° |
| C18 | N17 | C16 | H42 | 180.0° | 179.9° |
| C18 | N17 | C16 | C15 | 103.5° | 82.5° |
| C18 | N17 | C16 | H22 | 136.8° | 157.7° |
| C18 | N17 | C16 | H23 | 16.2° | 37.3° |
| N17 | C18 | C19 | H24 | 18.8° | 72.1° |
| N45 | C44 | N43 | C12 | 0.4° | 0.0° |
| N45 | C44 | N43 | N46 | 178.6° | 180.0° |
| N45 | C44 | N43 | H51 | 179.6° | 180.0° |
| N45 | C44 | N46 | H53 | 178.6° | 180.0° |
| N45 | C44 | N46 | H54 | 1.4° | 0.0° |
| C07 | C08 | N09 | C10 | 114.1° | 46.5° |
| C07 | C08 | N09 | H17 | 120.7° | 119.7° |
| C07 | C08 | N09 | H18 | 120.7° | 119.9° |
| C08 | C07 | H15 | H16 | 121.1° | 120.1° |
| C07 | C08 | H17 | H18 | 117.8° | 120.3° |
| C07 | C08 | N09 | H41 | 65.9° | 133.5° |
| C12 | C10 | N09 | C08 | 175.5° | 179.9° |
| C10 | C12 | N43 | C13 | 117.3° | 119.9° |
| C10 | C12 | N43 | H19 | 123.1° | 120.0° |
| C10 | C12 | C13 | H19 | 121.2° | 120.0° |
| C10 | C12 | N43 | C44 | 88.5° | 85.0° |
| C10 | C12 | C13 | C14 | 61.5° | 103.3° |
| C10 | C12 | C13 | H1 | 58.8° | 16.7° |
| C10 | C12 | C13 | H2 | 178.3° | 136.7° |
| C12 | C10 | N09 | H41 | 4.5° | 0.0° |
| C10 | C12 | N43 | H51 | 91.5° | 95.0° |
| C10 | N09 | C08 | H41 | 180.0° | 179.9° |
| N09 | C10 | C12 | N43 | 35.9° | 33.4° |
| N09 | C10 | C12 | C13 | 79.4° | 153.3° |
| C10 | N09 | C08 | H17 | 6.6° | 73.3° |
| C10 | N09 | C08 | H18 | 125.2° | 166.4° |
| N09 | C10 | C12 | H19 | 159.7° | 86.7° |
| N09 | C08 | C07 | H15 | 152.0° | 55.3° |
| N09 | C08 | C07 | H16 | 31.2° | 64.7° |
| N09 | C08 | H17 | H18 | 117.8° | 120.3° |
| N17 | C16 | C15 | C14 | 60.2° | 160.4° |
| N17 | C16 | C15 | H22 | 119.8° | 119.7° |
| N17 | C16 | C15 | H23 | 119.7° | 119.9° |
| N17 | C16 | C15 | H3 | 179.6° | 40.4° |
| N17 | C16 | C15 | H4 | 60.0° | 79.6° |
| N17 | C16 | H22 | H23 | 120.8° | 120.5° |
| N43 | C12 | C13 | H19 | 120.6° | 120.0° |
| C12 | N43 | C44 | H51 | 180.0° | 180.0° |
| C12 | N43 | C44 | N46 | 179.0° | 180.0° |
| N43 | C12 | C13 | C14 | 179.6° | 136.8° |
| N43 | C12 | C13 | H1 | 59.4° | 103.2° |
| N43 | C12 | C13 | H2 | 60.1° | 16.8° |
| C13 | C12 | N43 | C44 | 154.2° | 155.0° |
| C12 | C13 | C14 | H1 | 120.2° | 120.1° |
| C12 | C13 | C14 | H2 | 120.3° | 120.0° |
| C12 | C13 | C14 | C15 | 179.0° | 137.8° |
| C12 | C13 | H1 | H2 | 119.3° | 120.0° |
| C12 | C13 | C14 | H20 | 59.2° | 102.1° |
| C12 | C13 | C14 | H21 | 61.2° | 17.8° |
| C13 | C12 | N43 | H51 | 25.8° | 24.9° |
| C44 | N43 | C12 | H19 | 34.6° | 35.0° |
| N43 | C44 | N45 | H52 | 178.5° | 179.9° |
| N43 | C44 | N46 | H53 | 0.0° | 0.1° |
| N43 | C44 | N46 | H54 | 180.0° | 180.0° |
| N46 | C44 | N43 | H51 | 1.0° | 0.1° |
| N46 | C44 | N45 | H52 | 0.0° | 0.1° |
| C44 | N46 | H53 | H54 | 180.0° | 180.0° |
| C13 | C14 | C15 | H20 | 119.8° | 120.1° |
| C13 | C14 | C15 | H21 | 119.8° | 120.0° |
| C13 | C14 | C15 | C16 | 178.1° | 153.2° |
| C14 | C13 | H1 | H2 | 119.3° | 119.9° |
| C13 | C14 | C15 | H3 | 61.7° | 86.7° |
| C13 | C14 | C15 | H4 | 57.9° | 33.2° |
| C14 | C13 | C12 | H19 | 59.7° | 16.7° |
| C13 | C14 | H20 | H21 | 120.7° | 119.9° |
| C14 | C15 | C16 | H3 | 120.2° | 120.0° |
| C14 | C15 | C16 | H4 | 120.2° | 120.0° |
| C15 | C14 | C13 | H1 | 60.8° | 17.7° |
| C15 | C14 | C13 | H2 | 58.7° | 102.2° |
| C14 | C15 | H3 | H4 | 119.4° | 119.9° |
| C15 | C14 | H20 | H21 | 120.6° | 120.0° |
| C14 | C15 | C16 | H22 | 179.9° | 79.9° |
| C14 | C15 | C16 | H23 | 59.6° | 40.6° |
| C16 | C15 | H3 | H4 | 119.4° | 120.0° |
| C16 | C15 | C14 | H20 | 58.3° | 33.2° |
| C16 | C15 | C14 | H21 | 62.1° | 86.8° |
| C15 | C16 | H22 | H23 | 120.8° | 120.4° |
| C15 | C16 | N17 | H42 | 76.5° | 97.4° |
| H1 | C13 | C12 | H19 | 180.0° | 136.7° |
| H1 | C13 | C14 | H20 | 179.4° | 137.8° |
| H1 | C13 | C14 | H21 | 59.0° | 102.3° |
| H2 | C13 | C12 | H19 | 60.5° | 103.3° |
| H2 | C13 | C14 | H20 | 61.1° | 17.9° |
| H2 | C13 | C14 | H21 | 178.5° | 137.8° |
| H3 | C15 | C14 | H20 | 178.5° | 153.2° |
| H3 | C15 | C14 | H21 | 58.1° | 33.3° |
| H3 | C15 | C16 | H22 | 59.9° | 160.1° |
| H3 | C15 | C16 | H23 | 60.6° | 79.5° |
| H4 | C15 | C14 | H20 | 61.9° | 86.9° |
| H4 | C15 | C14 | H21 | 177.7° | 153.2° |
| H4 | C15 | C16 | H22 | 59.7° | 40.1° |
| H4 | C15 | C16 | H23 | 179.8° | 160.5° |
| H5 | C20 | C21 | H7 | 72.6° | 60.0° |
| H5 | C20 | C21 | H8 | 168.5° | NaN° |
| H5 | C20 | C19 | H24 | 51.8° | 59.9° |
| H6 | C20 | C21 | H7 | 47.2° | 180.0° |
| H6 | C20 | C21 | H8 | 71.7° | 60.0° |
| H6 | C20 | C19 | H24 | 171.6° | 180.0° |
| H7 | C21 | C22 | H9 | 177.5° | 180.0° |
| H7 | C21 | C22 | H10 | 56.9° | 60.0° |
| H8 | C21 | C22 | H9 | 63.6° | 60.0° |
| H8 | C21 | C22 | H10 | 175.8° | 180.0° |
| H9 | C22 | C23 | H25 | 163.8° | 180.0° |
| H9 | C22 | C23 | H26 | 44.3° | 60.0° |
| H10 | C22 | C23 | H25 | 75.6° | 60.0° |
| H10 | C22 | C23 | H26 | 164.9° | 180.0° |
| H11 | C28 | C29 | H27 | 68.2° | 174.7° |
| H11 | C28 | C29 | H28 | 171.8° | 65.3° |
| H11 | C28 | N34 | H50 | 163.8° | 165.4° |
| H12 | C01 | C41 | H39 | 0.1° | 0.0° |
| H13 | C03 | N04 | H40 | 177.8° | 125.6° |
| H14 | C03 | N04 | H40 | 59.4° | 114.1° |
| H15 | C07 | C08 | H17 | 87.3° | 175.1° |
| H15 | C07 | C08 | H18 | 31.3° | 64.5° |
| H16 | C07 | C08 | H17 | 152.0° | 55.1° |
| H16 | C07 | C08 | H18 | 89.5° | 175.4° |
| H17 | C08 | N09 | H41 | 173.4° | 106.8° |
| H18 | C08 | N09 | H41 | 54.9° | 13.6° |
| H19 | C12 | N43 | H51 | 145.4° | 145.0° |
| H22 | C16 | N17 | H42 | 43.2° | 22.3° |
| H23 | C16 | N17 | H42 | 163.8° | 142.7° |
| H24 | C19 | N25 | H46 | 170.1° | 44.9° |
| H25 | C23 | N24 | H43 | 59.7° | 59.9° |
| H25 | C23 | N24 | H44 | 60.3° | 176.0° |
| H26 | C23 | N24 | H43 | 59.8° | 60.0° |
| H26 | C23 | N24 | H44 | 179.7° | 64.0° |
| H27 | C29 | C30 | H29 | 166.1° | 180.0° |
| H27 | C29 | C30 | H30 | 74.5° | 60.0° |
| H28 | C29 | C30 | H29 | 46.1° | 60.0° |
| H28 | C29 | C30 | H30 | 165.5° | 180.0° |
| H29 | C30 | C31 | H31 | 58.9° | 179.9° |
| H29 | C30 | C31 | H32 | 177.6° | 60.0° |
| H30 | C30 | C31 | H31 | 60.5° | 60.0° |
| H30 | C30 | C31 | H32 | 58.2° | 180.0° |
| H31 | C31 | C32 | H33 | 167.2° | 180.0° |
| H31 | C31 | C32 | H34 | 72.0° | 60.0° |
| H32 | C31 | C32 | H33 | 48.5° | 60.0° |
| H32 | C31 | C32 | H34 | 169.3° | 179.9° |
| H33 | C32 | N33 | H47 | 60.4° | 59.9° |
| H33 | C32 | N33 | H48 | 59.7° | 176.0° |
| H34 | C32 | N33 | H47 | 60.4° | 60.0° |
| H34 | C32 | N33 | H48 | 179.5° | 64.0° |
| H38 | C40 | C41 | H39 | 0.0° | 0.0° |
