1ML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | doub | 1.21Å | 1.22Å | |
| C20 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | N17 | sing | 1.46Å | 1.51Å | |
| C21 | N17 | sing | 1.35Å | 1.39Å | |
| C21 | C23 | sing | 1.51Å | 1.60Å | |
| C28 | C23 | sing | 1.53Å | 1.55Å | |
| C28 | C27 | sing | 1.53Å | 1.57Å | |
| N17 | C06 | sing | 1.39Å | 1.42Å | |
| O16 | C14 | doub | 1.22Å | 1.28Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C27 | C26 | sing | 1.53Å | 1.57Å | |
| C14 | O15 | sing | 1.35Å | 1.29Å | |
| C14 | C01 | sing | 1.47Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | C29 | sing | 1.53Å | 1.55Å | |
| C06 | C01 | doub | 1.40Å | 1.44Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.45Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.44Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | O07 | sing | 1.36Å | 1.37Å | |
| O07 | C08 | sing | 1.36Å | 1.39Å | |
| C13 | C08 | doub | 1.39Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N30 | sing | 1.40Å | 1.40Å | |
| O32 | C31 | doub | 1.22Å | 1.25Å | |
| N30 | C31 | sing | 1.35Å | 1.36Å | |
| C31 | C33 | sing | 1.48Å | 1.51Å | |
| C33 | C34 | doub | 1.40Å | 1.43Å | Aromatic |
| C33 | C38 | sing | 1.40Å | 1.42Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C36 | doub | 1.39Å | 1.41Å | Aromatic |
| C37 | C36 | sing | 1.39Å | 1.42Å | Aromatic |
| C36 | O39 | sing | 1.36Å | 1.36Å | |
| C40 | O39 | sing | 1.43Å | 1.45Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| O15 | H8 | sing | 0.97Å | 0.95Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| N30 | H29 | sing | 0.97Å | 1.00Å | |
| C34 | H30 | sing | 1.08Å | 1.08Å | |
| C35 | H31 | sing | 1.08Å | 1.08Å | |
| C37 | H32 | sing | 1.08Å | 1.08Å | |
| C38 | H33 | sing | 1.08Å | 1.08Å | |
| C40 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | N17 | 120.3° | 120.0° |
| O22 | C21 | C23 | 120.3° | 120.0° |
| C20 | C18 | C19 | 108.4° | 109.5° |
| C20 | C18 | N17 | 113.3° | 109.5° |
| C20 | C18 | H9 | 106.7° | 109.4° |
| C18 | C20 | H13 | 109.5° | 109.4° |
| C18 | C20 | H14 | 109.5° | 109.5° |
| C18 | C20 | H15 | 109.5° | 109.5° |
| C19 | C18 | N17 | 113.9° | 109.5° |
| C19 | C18 | H9 | 107.0° | 109.4° |
| C18 | C19 | H10 | 109.5° | 109.5° |
| C18 | C19 | H11 | 109.5° | 109.5° |
| C18 | C19 | H12 | 109.5° | 109.4° |
| C18 | N17 | C21 | 117.8° | 120.0° |
| C18 | N17 | C06 | 121.6° | 120.0° |
| N17 | C18 | H9 | 107.2° | 109.5° |
| N17 | C21 | C23 | 119.3° | 120.0° |
| C21 | N17 | C06 | 120.6° | 119.9° |
| C21 | C23 | C28 | 112.2° | 109.4° |
| C21 | C23 | C24 | 106.7° | 109.5° |
| C21 | C23 | H16 | 109.4° | 109.5° |
| C23 | C28 | C27 | 111.6° | 109.5° |
| C28 | C23 | C24 | 108.7° | 109.4° |
| C28 | C23 | H16 | 110.0° | 109.5° |
| C23 | C28 | H24 | 108.9° | 109.5° |
| C23 | C28 | H25 | 108.9° | 109.4° |
| C28 | C27 | C26 | 113.1° | 109.4° |
| C28 | C27 | H22 | 108.6° | 109.5° |
| C28 | C27 | H23 | 108.5° | 109.5° |
| C27 | C28 | H24 | 108.9° | 109.5° |
| C27 | C28 | H25 | 108.9° | 109.5° |
| N17 | C06 | C01 | 122.4° | 120.1° |
| N17 | C06 | C05 | 118.0° | 120.1° |
| O16 | C14 | O15 | 126.9° | 120.0° |
| O16 | C14 | C01 | 117.2° | 120.0° |
| C23 | C24 | C25 | 111.6° | 109.5° |
| C24 | C23 | H16 | 109.9° | 109.5° |
| C23 | C24 | H17 | 108.9° | 109.5° |
| C23 | C24 | H18 | 109.0° | 109.5° |
| C27 | C26 | C25 | 110.9° | 109.5° |
| C27 | C26 | C29 | 110.4° | 109.5° |
| C27 | C26 | H21 | 108.5° | 109.5° |
| C26 | C27 | H22 | 108.5° | 109.5° |
| C26 | C27 | H23 | 108.6° | 109.5° |
| O15 | C14 | C01 | 115.8° | 120.0° |
| C14 | O15 | H8 | 109.5° | 117.0° |
| C14 | C01 | C06 | 123.2° | 120.2° |
| C14 | C01 | C02 | 117.5° | 120.2° |
| C24 | C25 | C26 | 109.9° | 109.5° |
| C25 | C24 | H17 | 109.0° | 109.5° |
| C25 | C24 | H18 | 109.0° | 109.5° |
| C24 | C25 | H19 | 109.4° | 109.5° |
| C24 | C25 | H20 | 109.3° | 109.5° |
| C25 | C26 | C29 | 109.6° | 109.5° |
| C26 | C25 | H19 | 109.4° | 109.5° |
| C26 | C25 | H20 | 109.4° | 109.5° |
| C25 | C26 | H21 | 108.9° | 109.4° |
| C29 | C26 | H21 | 108.6° | 109.5° |
| C26 | C29 | H26 | 109.5° | 109.5° |
| C26 | C29 | H27 | 109.5° | 109.4° |
| C26 | C29 | H28 | 109.5° | 109.4° |
| C01 | C06 | C05 | 119.6° | 119.8° |
| C06 | C01 | C02 | 119.3° | 119.6° |
| C06 | C05 | C04 | 120.2° | 120.1° |
| C06 | C05 | H3 | 119.9° | 120.0° |
| C01 | C02 | C03 | 120.3° | 119.9° |
| C01 | C02 | H1 | 119.9° | 120.1° |
| C05 | C04 | C03 | 119.6° | 120.4° |
| C05 | C04 | H2 | 120.2° | 119.8° |
| C04 | C05 | H3 | 119.9° | 119.9° |
| C02 | C03 | C04 | 121.0° | 120.2° |
| C02 | C03 | O07 | 120.3° | 119.9° |
| C03 | C02 | H1 | 119.8° | 120.1° |
| C04 | C03 | O07 | 118.7° | 119.9° |
| C03 | C04 | H2 | 120.2° | 119.8° |
| C03 | O07 | C08 | 120.7° | 118.0° |
| O07 | C08 | C13 | 126.4° | 119.9° |
| O07 | C08 | C09 | 113.3° | 120.0° |
| C08 | C13 | C12 | 118.4° | 120.0° |
| C13 | C08 | C09 | 120.2° | 120.1° |
| C08 | C13 | H7 | 120.8° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C13 | C12 | H6 | 119.8° | 120.1° |
| C12 | C13 | H7 | 120.8° | 119.9° |
| C08 | C09 | C10 | 119.9° | 120.0° |
| C08 | C09 | H4 | 120.1° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C12 | C11 | N30 | 122.8° | 120.0° |
| C11 | C12 | H6 | 119.8° | 120.0° |
| C09 | C10 | C11 | 120.8° | 120.0° |
| C10 | C09 | H4 | 120.0° | 120.0° |
| C09 | C10 | H5 | 119.6° | 120.0° |
| C10 | C11 | N30 | 116.8° | 120.0° |
| C11 | C10 | H5 | 119.6° | 120.0° |
| C11 | N30 | C31 | 133.1° | 120.0° |
| C11 | N30 | H29 | 113.5° | 120.0° |
| O32 | C31 | N30 | 125.3° | 120.0° |
| O32 | C31 | C33 | 118.4° | 120.0° |
| N30 | C31 | C33 | 116.3° | 120.0° |
| C31 | N30 | H29 | 113.4° | 120.0° |
| C31 | C33 | C34 | 119.8° | 120.1° |
| C31 | C33 | C38 | 119.9° | 120.1° |
| C34 | C33 | C38 | 120.3° | 119.8° |
| C33 | C34 | C35 | 119.7° | 119.9° |
| C33 | C34 | H30 | 120.1° | 120.0° |
| C33 | C38 | C37 | 119.1° | 120.0° |
| C33 | C38 | H33 | 120.4° | 120.0° |
| C34 | C35 | C36 | 120.8° | 120.1° |
| C35 | C34 | H30 | 120.2° | 120.1° |
| C34 | C35 | H31 | 119.6° | 119.9° |
| C38 | C37 | C36 | 119.9° | 120.0° |
| C38 | C37 | H32 | 120.0° | 120.0° |
| C37 | C38 | H33 | 120.5° | 120.0° |
| C35 | C36 | C37 | 120.1° | 120.2° |
| C35 | C36 | O39 | 124.2° | 119.9° |
| C36 | C35 | H31 | 119.6° | 120.0° |
| C37 | C36 | O39 | 115.7° | 119.9° |
| C36 | C37 | H32 | 120.1° | 120.0° |
| C36 | O39 | C40 | 115.2° | 117.0° |
| O39 | C40 | H34 | 109.5° | 109.5° |
| O39 | C40 | H35 | 109.5° | 109.5° |
| O39 | C40 | H36 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.4° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.5° |
| H26 | C29 | H27 | 109.5° | 109.5° |
| H26 | C29 | H28 | 109.4° | 109.5° |
| H27 | C29 | H28 | 109.5° | 109.5° |
| H34 | C40 | H35 | 109.4° | 109.5° |
| H34 | C40 | H36 | 109.4° | 109.4° |
| H35 | C40 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | N17 | C18 | 0.3° | 174.3° |
| O22 | C21 | N17 | C23 | 178.7° | 179.9° |
| O22 | C21 | C23 | C28 | 36.3° | 110.6° |
| O22 | C21 | N17 | C06 | 179.2° | 5.6° |
| O22 | C21 | C23 | C24 | 82.6° | 9.3° |
| O22 | C21 | C23 | H16 | 158.6° | 129.3° |
| C20 | C18 | C19 | N17 | 127.0° | 120.0° |
| C20 | C18 | C19 | H9 | 114.7° | 119.9° |
| C20 | C18 | N17 | H9 | 117.4° | 120.0° |
| C20 | C18 | N17 | C21 | 100.9° | 120.6° |
| C20 | C18 | N17 | C06 | 79.7° | 59.4° |
| C20 | C18 | C19 | H10 | 180.0° | 54.9° |
| C20 | C18 | C19 | H11 | 60.0° | 65.1° |
| C20 | C18 | C19 | H12 | 60.0° | 174.8° |
| C18 | C20 | H13 | H14 | 120.0° | 120.0° |
| C18 | C20 | H13 | H15 | 120.0° | 120.0° |
| C18 | C20 | H14 | H15 | 120.0° | 120.0° |
| C19 | C18 | N17 | H9 | 118.1° | 120.0° |
| C19 | C18 | N17 | C21 | 134.7° | 119.4° |
| C19 | C18 | N17 | C06 | 44.7° | 60.6° |
| C18 | C19 | H10 | H11 | 120.0° | 120.0° |
| C18 | C19 | H10 | H12 | 120.0° | 120.0° |
| C18 | C19 | H11 | H12 | 120.0° | 120.0° |
| C19 | C18 | C20 | H13 | 180.0° | 67.5° |
| C19 | C18 | C20 | H14 | 60.0° | 172.5° |
| C19 | C18 | C20 | H15 | 60.0° | 52.5° |
| C18 | N17 | C21 | C06 | 179.5° | 179.9° |
| C18 | N17 | C21 | C23 | 179.0° | 5.8° |
| C18 | N17 | C06 | C01 | 87.2° | 97.7° |
| C18 | N17 | C06 | C05 | 93.2° | 82.2° |
| N17 | C18 | C19 | H10 | 53.0° | 65.2° |
| N17 | C18 | C19 | H11 | 67.0° | 174.8° |
| N17 | C18 | C19 | H12 | 173.0° | 54.8° |
| N17 | C18 | C20 | H13 | 52.7° | 52.6° |
| N17 | C18 | C20 | H14 | 172.7° | 67.4° |
| N17 | C18 | C20 | H15 | 67.4° | 172.6° |
| N17 | C21 | C23 | C28 | 145.0° | 69.5° |
| N17 | C21 | C23 | C24 | 96.1° | 170.6° |
| C21 | N17 | C06 | C01 | 93.4° | 82.3° |
| C21 | N17 | C06 | C05 | 86.2° | 97.7° |
| C21 | N17 | C18 | H9 | 16.6° | 0.7° |
| N17 | C21 | C23 | H16 | 22.7° | 50.6° |
| C21 | C23 | C28 | C24 | 117.7° | 120.0° |
| C21 | C23 | C28 | H16 | 121.9° | 120.0° |
| C21 | C23 | C28 | C27 | 171.7° | 180.0° |
| C23 | C21 | N17 | C06 | 0.5° | 174.3° |
| C21 | C23 | C24 | H16 | 118.4° | 120.0° |
| C21 | C23 | C24 | C25 | 178.3° | 180.0° |
| C21 | C23 | C24 | H17 | 58.0° | 60.0° |
| C21 | C23 | C24 | H18 | 61.3° | 60.0° |
| C21 | C23 | C28 | H24 | 51.4° | 60.0° |
| C21 | C23 | C28 | H25 | 67.9° | 60.0° |
| C23 | C28 | C27 | H24 | 120.3° | 120.1° |
| C23 | C28 | C27 | H25 | 120.3° | 120.0° |
| C28 | C23 | C24 | H16 | 120.4° | 120.0° |
| C23 | C28 | C27 | C26 | 51.0° | 60.0° |
| C28 | C23 | C24 | C25 | 60.5° | 60.0° |
| C28 | C23 | C24 | H17 | 179.1° | 180.0° |
| C28 | C23 | C24 | H18 | 59.8° | 60.0° |
| C23 | C28 | C27 | H22 | 171.5° | 59.9° |
| C23 | C28 | C27 | H23 | 69.6° | 180.0° |
| C23 | C28 | H24 | H25 | 119.0° | 120.0° |
| C27 | C28 | C23 | C24 | 54.0° | 60.0° |
| C28 | C27 | C26 | H22 | 120.5° | 120.0° |
| C28 | C27 | C26 | H23 | 120.5° | 120.0° |
| C28 | C27 | C26 | C25 | 51.4° | 60.0° |
| C28 | C27 | C26 | C29 | 173.0° | 180.0° |
| C27 | C28 | C23 | H16 | 66.3° | 59.9° |
| C28 | C27 | C26 | H21 | 68.1° | 60.0° |
| C28 | C27 | H22 | H23 | 118.3° | 120.0° |
| C27 | C28 | H24 | H25 | 119.0° | 120.0° |
| N17 | C06 | C01 | C14 | 0.5° | 0.2° |
| N17 | C06 | C01 | C05 | 179.6° | 179.9° |
| N17 | C06 | C01 | C02 | 179.7° | 179.9° |
| N17 | C06 | C05 | C04 | 179.3° | 179.9° |
| N17 | C06 | C05 | H3 | 0.7° | 0.1° |
| C06 | N17 | C18 | H9 | 162.9° | 179.4° |
| O16 | C14 | O15 | C01 | 176.7° | 179.9° |
| O16 | C14 | C01 | C06 | 53.6° | 5.7° |
| O16 | C14 | C01 | C02 | 125.6° | 174.5° |
| O16 | C14 | O15 | H8 | 0.0° | 0.1° |
| C23 | C24 | C25 | H17 | 120.3° | 120.0° |
| C23 | C24 | C25 | H18 | 120.3° | 120.0° |
| C23 | C24 | C25 | C26 | 62.1° | 60.0° |
| C23 | C24 | H17 | H18 | 119.0° | 120.0° |
| C23 | C24 | C25 | H19 | 58.0° | 60.0° |
| C23 | C24 | C25 | H20 | 177.8° | 180.0° |
| C24 | C23 | C28 | H24 | 66.3° | 60.0° |
| C24 | C23 | C28 | H25 | 174.4° | 180.0° |
| C27 | C26 | C25 | C24 | 56.0° | 60.0° |
| C27 | C26 | C25 | C29 | 122.1° | 120.0° |
| C27 | C26 | C25 | H21 | 119.3° | 120.0° |
| C27 | C26 | C29 | H21 | 118.8° | 120.1° |
| C27 | C26 | C25 | H19 | 64.1° | 60.0° |
| C27 | C26 | C25 | H20 | 176.0° | 180.0° |
| C26 | C27 | H22 | H23 | 118.4° | 120.0° |
| C26 | C27 | C28 | H24 | 69.4° | 60.0° |
| C26 | C27 | C28 | H25 | 171.3° | 180.0° |
| C27 | C26 | C29 | H26 | 180.0° | 180.0° |
| C27 | C26 | C29 | H27 | 60.0° | 60.0° |
| C27 | C26 | C29 | H28 | 60.0° | 60.0° |
| O15 | C14 | C01 | C06 | 123.4° | 174.3° |
| O15 | C14 | C01 | C02 | 57.4° | 5.4° |
| C14 | C01 | C06 | C02 | 179.2° | 179.8° |
| C14 | C01 | C06 | C05 | 179.1° | 179.7° |
| C14 | C01 | C02 | C03 | 178.9° | 179.7° |
| C14 | C01 | C02 | H1 | 1.1° | 0.3° |
| C01 | C14 | O15 | H8 | 176.7° | 179.9° |
| C24 | C25 | C26 | H19 | 120.1° | 120.0° |
| C24 | C25 | C26 | H20 | 120.1° | 120.0° |
| C24 | C25 | C26 | C29 | 178.1° | 180.0° |
| C25 | C24 | C23 | H16 | 59.9° | 60.0° |
| C25 | C24 | H17 | H18 | 119.0° | 120.0° |
| C24 | C25 | H19 | H20 | 119.8° | 120.0° |
| C24 | C25 | C26 | H21 | 63.3° | 60.0° |
| C25 | C26 | C29 | H21 | 118.8° | 119.9° |
| C26 | C25 | C24 | H17 | 177.6° | 180.0° |
| C26 | C25 | C24 | H18 | 58.2° | 60.0° |
| C26 | C25 | H19 | H20 | 119.8° | 120.0° |
| C25 | C26 | C27 | H22 | 171.9° | 60.0° |
| C25 | C26 | C27 | H23 | 69.1° | 180.0° |
| C25 | C26 | C29 | H26 | 57.6° | 60.0° |
| C25 | C26 | C29 | H27 | 177.6° | 180.0° |
| C25 | C26 | C29 | H28 | 62.4° | 60.0° |
| C29 | C26 | C25 | H19 | 58.0° | 60.0° |
| C29 | C26 | C25 | H20 | 61.9° | 60.0° |
| C29 | C26 | C27 | H22 | 66.4° | 60.0° |
| C29 | C26 | C27 | H23 | 52.5° | 60.0° |
| C26 | C29 | H26 | H27 | 120.0° | 120.0° |
| C26 | C29 | H26 | H28 | 120.0° | 120.0° |
| C26 | C29 | H27 | H28 | 120.0° | 119.9° |
| C01 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | H1 | 179.6° | 179.9° |
| C01 | C06 | C05 | H3 | 179.7° | 180.0° |
| C05 | C06 | C01 | C02 | 0.1° | 0.0° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | H2 | 179.6° | 180.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C01 | C02 | C03 | O07 | 178.5° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | O07 | 178.1° | 180.0° |
| C02 | C03 | C04 | O07 | 178.3° | 180.0° |
| C02 | C03 | O07 | C08 | 39.1° | 76.2° |
| C02 | C03 | C04 | H2 | 179.9° | 180.0° |
| C04 | C03 | O07 | C08 | 142.6° | 103.8° |
| C04 | C03 | C02 | H1 | 179.7° | 180.0° |
| C03 | C04 | C05 | H3 | 179.6° | 179.9° |
| C03 | O07 | C08 | C13 | 28.4° | 175.2° |
| C03 | O07 | C08 | C09 | 150.5° | 4.5° |
| O07 | C03 | C02 | H1 | 1.5° | 0.0° |
| O07 | C03 | C04 | H2 | 1.9° | 0.0° |
| O07 | C08 | C13 | C09 | 178.7° | 179.7° |
| O07 | C08 | C13 | C12 | 179.6° | 179.8° |
| O07 | C08 | C09 | C10 | 179.9° | 180.0° |
| O07 | C08 | C09 | H4 | 0.1° | 0.0° |
| O07 | C08 | C13 | H7 | 0.4° | 0.0° |
| C08 | C13 | C12 | H7 | 180.0° | 179.8° |
| C08 | C13 | C12 | C11 | 1.5° | 0.5° |
| C13 | C08 | C09 | C10 | 1.2° | 0.3° |
| C13 | C08 | C09 | H4 | 178.8° | 179.7° |
| C08 | C13 | C12 | H6 | 178.6° | 179.7° |
| C12 | C13 | C08 | C09 | 1.7° | 0.5° |
| C13 | C12 | C11 | H6 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.8° | 0.3° |
| C13 | C12 | C11 | N30 | 177.2° | 179.8° |
| C08 | C09 | C10 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.1° |
| C08 | C09 | C10 | H5 | 179.5° | 180.0° |
| C09 | C08 | C13 | H7 | 178.3° | 179.7° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | N30 | 176.6° | 180.0° |
| C12 | C11 | N30 | C31 | 2.3° | 34.1° |
| C12 | C11 | C10 | H5 | 179.7° | 180.0° |
| C11 | C12 | C13 | H7 | 178.5° | 179.7° |
| C12 | C11 | N30 | H29 | 177.6° | 145.9° |
| C09 | C10 | C11 | H5 | 180.0° | 180.0° |
| C09 | C10 | C11 | N30 | 176.9° | 180.0° |
| C10 | C11 | N30 | C31 | 174.2° | 145.8° |
| C11 | C10 | C09 | H4 | 179.5° | 179.9° |
| C10 | C11 | C12 | H6 | 179.2° | 179.9° |
| C10 | C11 | N30 | H29 | 5.9° | 34.2° |
| C11 | N30 | C31 | O32 | 5.6° | 5.2° |
| C11 | N30 | C31 | H29 | 180.0° | 180.0° |
| C11 | N30 | C31 | C33 | 174.2° | 174.8° |
| N30 | C11 | C10 | H5 | 3.1° | 0.0° |
| N30 | C11 | C12 | H6 | 2.8° | 0.0° |
| O32 | C31 | N30 | C33 | 179.8° | 179.9° |
| O32 | C31 | C33 | C34 | 4.1° | 0.1° |
| O32 | C31 | C33 | C38 | 177.6° | 179.7° |
| O32 | C31 | N30 | H29 | 174.4° | 174.8° |
| N30 | C31 | C33 | C34 | 176.1° | 180.0° |
| N30 | C31 | C33 | C38 | 2.3° | 0.3° |
| C31 | C33 | C34 | C38 | 178.3° | 179.7° |
| C31 | C33 | C34 | C35 | 179.0° | 179.9° |
| C31 | C33 | C38 | C37 | 179.8° | 179.8° |
| C33 | C31 | N30 | H29 | 5.8° | 5.2° |
| C31 | C33 | C34 | H30 | 1.0° | 0.0° |
| C31 | C33 | C38 | H33 | 0.2° | 0.0° |
| C33 | C34 | C35 | H30 | 180.0° | 180.0° |
| C34 | C33 | C38 | C37 | 1.4° | 0.5° |
| C33 | C34 | C35 | C36 | 0.6° | 0.1° |
| C33 | C34 | C35 | H31 | 179.4° | 180.0° |
| C34 | C33 | C38 | H33 | 178.5° | 179.7° |
| C38 | C33 | C34 | C35 | 0.7° | 0.2° |
| C33 | C38 | C37 | H33 | 180.0° | 179.8° |
| C33 | C38 | C37 | C36 | 2.1° | 0.5° |
| C38 | C33 | C34 | H30 | 179.3° | 179.8° |
| C33 | C38 | C37 | H32 | 177.9° | 179.7° |
| C34 | C35 | C36 | H31 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 1.3° | 0.1° |
| C34 | C35 | C36 | O39 | 179.1° | 180.0° |
| C38 | C37 | C36 | C35 | 2.0° | 0.2° |
| C38 | C37 | C36 | H32 | 180.0° | 179.8° |
| C38 | C37 | C36 | O39 | 178.3° | 179.7° |
| C35 | C36 | C37 | O39 | 179.7° | 180.0° |
| C35 | C36 | O39 | C40 | 34.1° | 180.0° |
| C36 | C35 | C34 | H30 | 179.4° | 180.0° |
| C35 | C36 | C37 | H32 | 178.0° | 180.0° |
| C37 | C36 | O39 | C40 | 146.2° | 0.0° |
| C37 | C36 | C35 | H31 | 178.7° | 180.0° |
| C36 | C37 | C38 | H33 | 177.9° | 179.7° |
| O39 | C36 | C35 | H31 | 0.9° | 0.1° |
| O39 | C36 | C37 | H32 | 1.7° | 0.1° |
| C36 | O39 | C40 | H34 | 180.0° | 60.0° |
| C36 | O39 | C40 | H35 | 60.0° | 60.0° |
| C36 | O39 | C40 | H36 | 60.0° | 180.0° |
| O39 | C40 | H34 | H35 | 120.0° | 120.0° |
| O39 | C40 | H34 | H36 | 120.0° | 120.0° |
| O39 | C40 | H35 | H36 | 120.0° | 120.0° |
| H2 | C04 | C05 | H3 | 0.4° | 0.0° |
| H4 | C09 | C10 | H5 | 0.6° | 0.1° |
| H6 | C12 | C13 | H7 | 1.4° | 0.1° |
| H9 | C18 | C19 | H10 | 65.3° | 174.8° |
| H9 | C18 | C19 | H11 | 174.7° | 54.8° |
| H9 | C18 | C19 | H12 | 54.7° | 65.2° |
| H9 | C18 | C20 | H13 | 65.1° | 172.6° |
| H9 | C18 | C20 | H14 | 54.9° | 52.6° |
| H9 | C18 | C20 | H15 | 174.9° | 67.4° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C23 | C24 | H17 | 60.5° | 60.0° |
| H16 | C23 | C24 | H18 | 179.8° | NaN° |
| H16 | C23 | C28 | H24 | 173.3° | 180.0° |
| H16 | C23 | C28 | H25 | 54.0° | 60.0° |
| H17 | C24 | C25 | H19 | 62.4° | 60.0° |
| H17 | C24 | C25 | H20 | 57.5° | 60.0° |
| H18 | C24 | C25 | H19 | 178.3° | 180.0° |
| H18 | C24 | C25 | H20 | 61.9° | 60.0° |
| H19 | C25 | C26 | H21 | 176.6° | 180.0° |
| H20 | C25 | C26 | H21 | 56.8° | 60.0° |
| H21 | C26 | C27 | H22 | 52.4° | 180.0° |
| H21 | C26 | C27 | H23 | 171.4° | 60.0° |
| H21 | C26 | C29 | H26 | 61.2° | 60.0° |
| H21 | C26 | C29 | H27 | 58.8° | 60.1° |
| H21 | C26 | C29 | H28 | 178.8° | 180.0° |
| H22 | C27 | C28 | H24 | 51.2° | NaN° |
| H22 | C27 | C28 | H25 | 68.2° | 60.0° |
| H23 | C27 | C28 | H24 | 170.1° | 59.9° |
| H23 | C27 | C28 | H25 | 50.8° | 60.0° |
| H26 | C29 | H27 | H28 | 120.0° | 120.1° |
| H30 | C34 | C35 | H31 | 0.6° | 0.1° |
| H32 | C37 | C38 | H33 | 2.1° | 0.1° |
| H34 | C40 | H35 | H36 | 120.0° | 120.0° |
