XKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | N24 | sing | 1.29Å | 1.31Å | Aromatic |
| N23 | C22 | doub | 1.30Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.29Å | 1.46Å | |
| C32 | C27 | sing | 1.50Å | 1.50Å | |
| C31 | C30 | sing | 1.50Å | 1.50Å | |
| C30 | C29 | sing | 1.53Å | 1.49Å | |
| N24 | C25 | doub | 1.31Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | O20 | sing | 1.43Å | 1.47Å | |
| C22 | N33 | sing | 1.37Å | 1.36Å | Aromatic |
| C25 | N33 | sing | 1.37Å | 1.36Å | Aromatic |
| C25 | S26 | sing | 1.76Å | 1.66Å | |
| C29 | C28 | sing | 1.53Å | 1.50Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | S26 | sing | 1.81Å | 1.74Å | |
| F17 | C16 | sing | 1.35Å | 1.30Å | |
| O20 | C19 | sing | 1.36Å | 1.35Å | |
| N33 | C34 | sing | 1.40Å | 1.35Å | |
| C18 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | C40 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.43Å | 1.44Å | |
| C15 | C41 | doub | 1.40Å | 1.43Å | Aromatic |
| C34 | C35 | doub | 1.39Å | 1.44Å | Aromatic |
| C34 | C39 | sing | 1.39Å | 1.36Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.37Å | Aromatic |
| C35 | N36 | sing | 1.32Å | 1.29Å | Aromatic |
| C14 | C13 | trip | 1.17Å | 1.22Å | |
| C41 | F42 | sing | 1.35Å | 1.31Å | |
| C13 | C12 | sing | 1.47Å | 1.57Å | |
| C12 | O11 | sing | 1.45Å | 1.45Å | |
| C39 | C38 | doub | 1.38Å | 1.56Å | Aromatic |
| N36 | C37 | doub | 1.32Å | 1.40Å | Aromatic |
| O11 | C09 | sing | 1.35Å | 1.42Å | |
| O10 | C09 | doub | 1.22Å | 1.22Å | |
| C09 | N08 | sing | 1.35Å | 1.50Å | |
| C37 | C38 | sing | 1.38Å | 1.37Å | Aromatic |
| N08 | C07 | sing | 1.46Å | 1.53Å | |
| C07 | C01 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.56Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C02 | N03 | sing | 1.47Å | 1.50Å | |
| C05 | N03 | sing | 1.47Å | 1.47Å | |
| N03 | C04 | sing | 1.47Å | 1.44Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å | |
| C35 | H29 | sing | 1.08Å | 1.08Å | |
| C37 | H30 | sing | 1.08Å | 1.08Å | |
| C38 | H31 | sing | 1.08Å | 1.08Å | |
| C39 | H32 | sing | 1.08Å | 1.08Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| N08 | H35 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | N23 | C22 | 114.5° | 110.2° |
| N23 | N24 | C25 | 107.1° | 109.9° |
| N23 | C22 | C21 | 132.5° | 126.3° |
| N23 | C22 | N33 | 99.0° | 107.3° |
| C31 | C32 | C27 | 95.8° | 124.1° |
| C32 | C31 | C30 | 107.6° | 124.1° |
| C32 | C31 | H25 | 126.2° | 117.9° |
| C31 | C32 | H27 | 132.1° | 118.0° |
| C32 | C27 | C28 | 104.5° | 110.1° |
| C32 | C27 | S26 | 117.5° | 109.4° |
| C32 | C27 | H18 | 112.3° | 109.2° |
| C27 | C32 | H27 | 132.1° | 117.9° |
| C31 | C30 | C29 | 104.2° | 110.1° |
| C31 | C30 | H23 | 110.8° | 109.4° |
| C31 | C30 | H24 | 110.8° | 109.3° |
| C30 | C31 | H25 | 126.1° | 118.0° |
| C30 | C29 | C28 | 120.6° | 108.5° |
| C30 | C29 | H21 | 106.6° | 109.7° |
| C30 | C29 | H22 | 106.6° | 109.8° |
| C29 | C30 | H23 | 110.8° | 109.3° |
| C29 | C30 | H24 | 110.7° | 109.4° |
| N24 | C25 | N33 | 106.0° | 107.0° |
| N24 | C25 | S26 | 120.0° | 126.5° |
| C22 | C21 | O20 | 120.9° | 109.5° |
| C21 | C22 | N33 | 128.4° | 126.4° |
| C22 | C21 | H4 | 106.6° | 109.5° |
| C22 | C21 | H5 | 106.6° | 109.5° |
| C21 | O20 | C19 | 119.1° | 117.0° |
| O20 | C21 | H4 | 106.5° | 109.5° |
| O20 | C21 | H5 | 106.5° | 109.5° |
| C22 | N33 | C25 | 113.5° | 105.6° |
| C22 | N33 | C34 | 134.3° | 127.2° |
| N33 | C25 | S26 | 134.0° | 126.5° |
| C25 | N33 | C34 | 112.2° | 127.2° |
| C25 | S26 | C27 | 115.0° | 100.0° |
| C29 | C28 | C27 | 109.4° | 108.5° |
| C29 | C28 | H19 | 109.5° | 109.6° |
| C29 | C28 | H20 | 109.5° | 109.8° |
| C28 | C29 | H21 | 106.6° | 109.7° |
| C28 | C29 | H22 | 106.6° | 109.6° |
| C28 | C27 | S26 | 100.8° | 109.4° |
| C28 | C27 | H18 | 112.0° | 109.4° |
| C27 | C28 | H19 | 109.5° | 109.7° |
| C27 | C28 | H20 | 109.5° | 109.6° |
| S26 | C27 | H18 | 109.1° | 109.4° |
| F17 | C16 | C18 | 113.0° | 120.0° |
| F17 | C16 | C15 | 121.4° | 120.0° |
| O20 | C19 | C18 | 110.2° | 119.9° |
| O20 | C19 | C40 | 129.5° | 119.9° |
| N33 | C34 | C35 | 119.1° | 120.5° |
| N33 | C34 | C39 | 113.5° | 120.5° |
| C16 | C18 | C19 | 121.4° | 120.1° |
| C18 | C16 | C15 | 125.6° | 119.9° |
| C16 | C18 | H3 | 119.3° | 119.9° |
| C18 | C19 | C40 | 120.3° | 120.2° |
| C19 | C18 | H3 | 119.3° | 119.9° |
| C16 | C15 | C14 | 125.8° | 120.1° |
| C16 | C15 | C41 | 110.7° | 119.8° |
| C19 | C40 | C41 | 115.0° | 120.1° |
| C19 | C40 | H33 | 122.5° | 119.9° |
| C14 | C15 | C41 | 123.5° | 120.1° |
| C15 | C14 | C13 | 178.4° | 180.0° |
| C15 | C41 | C40 | 127.1° | 119.9° |
| C15 | C41 | F42 | 116.6° | 120.0° |
| C35 | C34 | C39 | 127.4° | 119.0° |
| C34 | C35 | N36 | 113.9° | 120.6° |
| C34 | C35 | H29 | 123.1° | 119.6° |
| C34 | C39 | C38 | 115.0° | 118.4° |
| C34 | C39 | H32 | 122.5° | 120.8° |
| C40 | C41 | F42 | 116.4° | 120.1° |
| C41 | C40 | H33 | 122.5° | 119.9° |
| C35 | N36 | C37 | 125.8° | 121.8° |
| N36 | C35 | H29 | 123.0° | 119.7° |
| C14 | C13 | C12 | 176.7° | 180.0° |
| C13 | C12 | O11 | 117.3° | 109.5° |
| C13 | C12 | H1 | 107.5° | 109.5° |
| C13 | C12 | H2 | 107.5° | 109.5° |
| C12 | O11 | C09 | 118.4° | 117.0° |
| O11 | C12 | H1 | 107.5° | 109.4° |
| O11 | C12 | H2 | 107.5° | 109.5° |
| C39 | C38 | C37 | 114.4° | 119.2° |
| C39 | C38 | H31 | 122.8° | 120.4° |
| C38 | C39 | H32 | 122.5° | 120.8° |
| N36 | C37 | C38 | 123.5° | 120.9° |
| N36 | C37 | H30 | 118.2° | 119.5° |
| O11 | C09 | O10 | 118.4° | 120.0° |
| O11 | C09 | N08 | 120.5° | 120.0° |
| O10 | C09 | N08 | 121.0° | 120.0° |
| C09 | N08 | C07 | 122.0° | 120.0° |
| C09 | N08 | H35 | 119.0° | 120.0° |
| C38 | C37 | H30 | 118.2° | 119.6° |
| C37 | C38 | H31 | 122.8° | 120.3° |
| N08 | C07 | C01 | 111.8° | 109.5° |
| N08 | C07 | C06 | 109.1° | 109.5° |
| N08 | C07 | H17 | 108.3° | 109.6° |
| C07 | N08 | H35 | 119.0° | 120.0° |
| C01 | C07 | C06 | 110.9° | 109.1° |
| C07 | C01 | C02 | 115.4° | 109.3° |
| C07 | C01 | H6 | 108.0° | 109.5° |
| C07 | C01 | H7 | 108.0° | 109.5° |
| C01 | C07 | H17 | 108.4° | 109.5° |
| C07 | C06 | C05 | 115.5° | 109.3° |
| C07 | C06 | H15 | 108.0° | 109.5° |
| C07 | C06 | H16 | 107.9° | 109.6° |
| C06 | C07 | H17 | 108.3° | 109.5° |
| C01 | C02 | N03 | 116.5° | 109.5° |
| C02 | C01 | H6 | 108.0° | 109.5° |
| C02 | C01 | H7 | 108.0° | 109.5° |
| C01 | C02 | H8 | 107.7° | 109.4° |
| C01 | C02 | H9 | 107.7° | 109.5° |
| C06 | C05 | N03 | 116.9° | 109.5° |
| C06 | C05 | H13 | 107.6° | 109.5° |
| C06 | C05 | H14 | 107.6° | 109.5° |
| C05 | C06 | H15 | 107.9° | 109.5° |
| C05 | C06 | H16 | 107.9° | 109.5° |
| C02 | N03 | C05 | 112.3° | 111.2° |
| C02 | N03 | C04 | 101.6° | 111.0° |
| N03 | C02 | H8 | 107.7° | 109.4° |
| N03 | C02 | H9 | 107.7° | 109.5° |
| C05 | N03 | C04 | 105.2° | 111.0° |
| N03 | C05 | H13 | 107.6° | 109.4° |
| N03 | C05 | H14 | 107.6° | 109.5° |
| N03 | C04 | H10 | 109.5° | 109.5° |
| N03 | C04 | H11 | 109.5° | 109.5° |
| N03 | C04 | H12 | 109.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C02 | H9 | 109.4° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.5° |
| H10 | C04 | H12 | 109.4° | 109.5° |
| H11 | C04 | H12 | 109.5° | 109.4° |
| H13 | C05 | H14 | 109.5° | 109.5° |
| H15 | C06 | H16 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.6° |
| H21 | C29 | H22 | 109.5° | 109.6° |
| H23 | C30 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | N23 | C22 | C21 | 177.9° | 180.0° |
| N24 | N23 | C22 | N33 | 0.6° | 0.3° |
| N23 | N24 | C25 | N33 | 0.8° | 0.3° |
| N23 | N24 | C25 | S26 | 179.9° | 179.9° |
| C22 | N23 | N24 | C25 | 0.9° | 0.0° |
| N23 | C22 | C21 | N33 | 176.6° | 179.6° |
| N23 | C22 | C21 | O20 | 119.4° | 89.7° |
| N23 | C22 | N33 | C25 | 0.1° | 0.5° |
| N23 | C22 | N33 | C34 | 179.2° | 179.7° |
| N23 | C22 | C21 | H4 | 119.0° | 30.3° |
| N23 | C22 | C21 | H5 | 2.2° | 150.3° |
| C31 | C32 | C27 | H27 | 180.0° | 180.0° |
| C32 | C31 | C30 | H25 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 62.5° | 17.1° |
| C31 | C32 | C27 | C28 | 80.3° | 17.1° |
| C31 | C32 | C27 | S26 | 169.1° | 137.3° |
| C31 | C32 | C27 | H18 | 41.4° | 103.0° |
| C32 | C31 | C30 | H23 | 178.3° | 103.1° |
| C32 | C31 | C30 | H24 | 56.6° | 137.2° |
| C27 | C32 | C31 | C30 | 87.3° | 0.4° |
| C32 | C27 | S26 | C25 | 40.2° | 64.3° |
| C32 | C27 | C28 | C29 | 55.7° | 49.4° |
| C32 | C27 | C28 | S26 | 122.3° | 120.2° |
| C32 | C27 | C28 | H18 | 121.8° | 120.0° |
| C32 | C27 | S26 | H18 | 129.2° | 119.6° |
| C32 | C27 | C28 | H19 | 175.7° | 70.3° |
| C32 | C27 | C28 | H20 | 64.2° | 169.3° |
| C27 | C32 | C31 | H25 | 92.7° | 179.6° |
| C31 | C30 | C29 | H23 | 119.2° | 120.2° |
| C31 | C30 | C29 | H24 | 119.2° | 120.1° |
| C31 | C30 | C29 | C28 | 35.7° | 49.4° |
| C31 | C30 | C29 | H21 | 85.9° | 169.1° |
| C31 | C30 | C29 | H22 | 157.2° | 70.4° |
| C31 | C30 | H23 | H24 | 122.4° | 119.6° |
| C30 | C31 | C32 | H27 | 92.7° | 179.6° |
| C30 | C29 | C28 | H21 | 121.6° | 119.7° |
| C30 | C29 | C28 | H22 | 121.6° | 119.9° |
| C30 | C29 | C28 | C27 | 34.8° | 67.4° |
| C30 | C29 | C28 | H19 | 154.8° | 52.3° |
| C30 | C29 | C28 | H20 | 85.1° | 172.8° |
| C30 | C29 | H21 | H22 | 115.0° | 120.7° |
| C29 | C30 | H23 | H24 | 122.4° | 119.7° |
| C29 | C30 | C31 | H25 | 117.5° | 162.9° |
| N24 | C25 | N33 | C22 | 0.4° | 0.4° |
| N24 | C25 | N33 | S26 | 178.9° | 179.6° |
| N24 | C25 | S26 | C27 | 16.7° | 0.4° |
| N24 | C25 | N33 | C34 | 179.9° | 179.7° |
| C22 | C21 | O20 | H4 | 121.6° | 120.0° |
| C22 | C21 | O20 | H5 | 121.6° | 120.0° |
| C21 | C22 | N33 | C25 | 177.5° | 179.9° |
| C22 | C21 | O20 | C19 | 143.8° | 180.0° |
| C21 | C22 | N33 | C34 | 1.8° | 0.0° |
| C22 | C21 | H4 | H5 | 114.8° | 120.0° |
| O20 | C21 | C22 | N33 | 64.1° | 89.9° |
| C21 | O20 | C19 | C18 | 113.9° | 180.0° |
| C21 | O20 | C19 | C40 | 65.2° | 0.0° |
| O20 | C21 | H4 | H5 | 114.8° | 120.0° |
| C22 | N33 | C25 | C34 | 179.5° | 179.8° |
| C22 | N33 | C25 | S26 | 179.3° | 180.0° |
| C22 | N33 | C34 | C35 | 55.5° | 65.0° |
| C22 | N33 | C34 | C39 | 126.6° | 115.4° |
| N33 | C22 | C21 | H4 | 57.6° | 150.0° |
| N33 | C22 | C21 | H5 | 174.3° | 30.0° |
| N33 | C25 | S26 | C27 | 162.1° | 180.0° |
| C25 | N33 | C34 | C35 | 123.8° | 114.7° |
| C25 | N33 | C34 | C39 | 54.1° | 64.9° |
| C25 | S26 | C27 | C28 | 152.9° | 175.0° |
| S26 | C25 | N33 | C34 | 1.2° | 0.1° |
| C25 | S26 | C27 | H18 | 89.0° | 55.3° |
| C29 | C28 | C27 | H19 | 120.0° | 119.7° |
| C29 | C28 | C27 | H20 | 120.0° | 119.9° |
| C29 | C28 | C27 | S26 | 178.0° | 169.6° |
| C29 | C28 | C27 | H18 | 66.1° | 70.6° |
| C29 | C28 | H19 | H20 | 120.0° | 120.6° |
| C28 | C29 | H21 | H22 | 115.0° | 120.3° |
| C28 | C29 | C30 | H23 | 154.9° | 70.8° |
| C28 | C29 | C30 | H24 | 83.5° | 169.5° |
| C28 | C27 | S26 | H18 | 118.0° | 119.7° |
| C27 | C28 | H19 | H20 | 120.1° | 120.4° |
| C27 | C28 | C29 | H21 | 86.7° | 172.8° |
| C27 | C28 | C29 | H22 | 156.4° | 52.5° |
| C28 | C27 | C32 | H27 | 99.7° | 162.9° |
| S26 | C27 | C28 | H19 | 62.0° | 49.9° |
| S26 | C27 | C28 | H20 | 58.1° | 70.4° |
| S26 | C27 | C32 | H27 | 10.9° | 42.7° |
| F17 | C16 | C18 | C15 | 179.6° | 180.0° |
| F17 | C16 | C18 | C19 | 179.8° | 180.0° |
| F17 | C16 | C15 | C14 | 0.2° | 0.0° |
| F17 | C16 | C15 | C41 | 179.8° | 179.7° |
| F17 | C16 | C18 | H3 | 0.2° | 0.0° |
| O20 | C19 | C18 | C16 | 179.7° | 180.0° |
| O20 | C19 | C18 | C40 | 179.2° | 180.0° |
| O20 | C19 | C40 | C41 | 179.7° | 179.7° |
| O20 | C19 | C18 | H3 | 0.3° | 0.0° |
| C19 | O20 | C21 | H4 | 22.2° | 60.0° |
| C19 | O20 | C21 | H5 | 94.5° | 60.0° |
| O20 | C19 | C40 | H33 | 0.3° | 0.0° |
| N33 | C34 | C35 | C39 | 177.6° | 179.6° |
| N33 | C34 | C35 | N36 | 178.7° | 179.7° |
| N33 | C34 | C39 | C38 | 178.5° | 179.7° |
| N33 | C34 | C35 | H29 | 1.3° | 0.4° |
| N33 | C34 | C39 | H32 | 1.5° | 0.3° |
| C16 | C18 | C19 | H3 | 180.0° | 180.0° |
| C16 | C18 | C19 | C40 | 0.5° | 0.0° |
| C18 | C16 | C15 | C14 | 179.7° | 179.9° |
| C18 | C16 | C15 | C41 | 0.6° | 0.3° |
| C19 | C18 | C16 | C15 | 0.2° | 0.0° |
| C18 | C19 | C40 | C41 | 0.6° | 0.3° |
| C18 | C19 | C40 | H33 | 179.4° | 180.0° |
| C16 | C15 | C14 | C41 | 179.6° | 179.7° |
| C16 | C15 | C41 | C40 | 0.4° | 0.6° |
| C16 | C15 | C14 | C13 | 14.1° | 7.5° |
| C16 | C15 | C41 | F42 | 179.8° | 179.8° |
| C15 | C16 | C18 | H3 | 179.7° | 180.0° |
| C19 | C40 | C41 | C15 | 0.2° | 0.6° |
| C19 | C40 | C41 | H33 | 180.0° | 179.8° |
| C19 | C40 | C41 | F42 | 179.6° | 179.8° |
| C40 | C19 | C18 | H3 | 179.6° | 180.0° |
| C14 | C15 | C41 | C40 | 179.9° | 179.8° |
| C14 | C15 | C41 | F42 | 0.1° | 0.1° |
| C15 | C14 | C13 | C12 | 0.7° | 157.7° |
| C15 | C41 | C40 | F42 | 179.8° | 179.7° |
| C41 | C15 | C14 | C13 | 165.5° | 172.9° |
| C15 | C41 | C40 | H33 | 179.9° | 179.7° |
| C34 | C35 | N36 | H29 | 180.0° | 179.9° |
| C35 | C34 | C39 | C38 | 0.7° | 0.1° |
| C34 | C35 | N36 | C37 | 0.7° | 0.1° |
| C35 | C34 | C39 | H32 | 179.3° | 180.0° |
| C39 | C34 | C35 | N36 | 1.1° | 0.1° |
| C34 | C39 | C38 | H32 | 180.0° | 179.9° |
| C34 | C39 | C38 | C37 | 0.1° | 0.1° |
| C39 | C34 | C35 | H29 | 179.0° | 180.0° |
| C34 | C39 | C38 | H31 | 180.0° | 180.0° |
| C35 | N36 | C37 | C38 | 0.1° | 0.0° |
| C35 | N36 | C37 | H30 | 179.9° | 180.0° |
| C14 | C13 | C12 | O11 | 150.9° | 150.6° |
| C14 | C13 | C12 | H1 | 29.7° | 89.5° |
| C14 | C13 | C12 | H2 | 88.0° | 30.5° |
| F42 | C41 | C40 | H33 | 0.3° | 0.0° |
| C13 | C12 | O11 | H1 | 121.1° | 120.0° |
| C13 | C12 | O11 | H2 | 121.1° | 120.1° |
| C13 | C12 | O11 | C09 | 151.1° | 180.0° |
| C13 | C12 | H1 | H2 | 116.4° | 120.0° |
| C12 | O11 | C09 | O10 | 49.4° | 0.0° |
| C12 | O11 | C09 | N08 | 129.2° | 180.0° |
| O11 | C12 | H1 | H2 | 116.5° | 120.0° |
| C39 | C38 | C37 | N36 | 0.3° | 0.1° |
| C39 | C38 | C37 | H31 | 180.0° | 179.9° |
| C39 | C38 | C37 | H30 | 179.7° | 180.0° |
| N36 | C37 | C38 | H30 | 180.0° | 179.9° |
| C37 | N36 | C35 | H29 | 179.3° | 180.0° |
| N36 | C37 | C38 | H31 | 179.7° | 180.0° |
| O11 | C09 | O10 | N08 | 178.6° | 180.0° |
| O11 | C09 | N08 | C07 | 127.5° | 180.0° |
| C09 | O11 | C12 | H1 | 87.8° | 60.0° |
| C09 | O11 | C12 | H2 | 29.9° | 60.0° |
| O11 | C09 | N08 | H35 | 52.5° | 0.1° |
| O10 | C09 | N08 | C07 | 53.9° | 0.0° |
| O10 | C09 | N08 | H35 | 126.0° | 180.0° |
| C09 | N08 | C07 | H35 | 180.0° | 179.9° |
| C09 | N08 | C07 | C01 | 82.3° | 155.0° |
| C09 | N08 | C07 | C06 | 154.7° | 85.3° |
| C09 | N08 | C07 | H17 | 37.0° | 34.9° |
| C37 | C38 | C39 | H32 | 179.9° | 180.0° |
| N08 | C07 | C01 | C06 | 122.0° | 119.9° |
| N08 | C07 | C01 | H17 | 119.3° | 120.2° |
| N08 | C07 | C06 | H17 | 117.6° | 120.2° |
| N08 | C07 | C01 | C02 | 78.3° | 62.2° |
| N08 | C07 | C06 | C05 | 78.8° | 62.2° |
| N08 | C07 | C01 | H6 | 160.9° | 57.7° |
| N08 | C07 | C01 | H7 | 42.6° | 177.8° |
| N08 | C07 | C06 | H15 | 42.0° | 177.8° |
| N08 | C07 | C06 | H16 | 160.3° | 57.7° |
| C01 | C07 | C06 | H17 | 118.8° | 119.9° |
| C07 | C01 | C02 | H6 | 120.8° | 119.9° |
| C07 | C01 | C02 | H7 | 120.9° | 120.0° |
| C01 | C07 | C06 | C05 | 44.7° | 57.7° |
| C07 | C01 | C02 | N03 | 44.8° | 59.2° |
| C07 | C01 | H6 | H7 | 117.3° | 120.1° |
| C07 | C01 | C02 | H8 | 165.8° | 179.2° |
| C07 | C01 | C02 | H9 | 76.2° | 60.8° |
| C01 | C07 | C06 | H15 | 165.6° | 62.3° |
| C01 | C07 | C06 | H16 | 76.1° | 177.6° |
| C01 | C07 | N08 | H35 | 97.7° | 25.0° |
| C06 | C07 | C01 | C02 | 43.7° | 57.7° |
| C07 | C06 | C05 | H15 | 120.9° | 120.0° |
| C07 | C06 | C05 | H16 | 120.8° | 120.0° |
| C07 | C06 | C05 | N03 | 47.2° | 59.2° |
| C06 | C07 | C01 | H6 | 77.2° | 177.6° |
| C06 | C07 | C01 | H7 | 164.6° | 62.3° |
| C07 | C06 | C05 | H13 | 73.9° | 60.8° |
| C07 | C06 | C05 | H14 | 168.3° | 179.2° |
| C07 | C06 | H15 | H16 | 117.3° | 120.1° |
| C06 | C07 | N08 | H35 | 25.3° | 94.6° |
| C01 | C02 | N03 | H8 | 121.0° | 120.0° |
| C01 | C02 | N03 | H9 | 121.0° | 120.1° |
| C01 | C02 | N03 | C05 | 43.1° | 61.8° |
| C01 | C02 | N03 | C04 | 155.0° | 174.1° |
| C02 | C01 | H6 | H7 | 117.3° | 120.1° |
| C01 | C02 | H8 | H9 | 116.8° | 120.0° |
| C02 | C01 | C07 | H17 | 162.4° | 177.6° |
| C06 | C05 | N03 | C02 | 44.4° | 61.7° |
| C06 | C05 | N03 | H13 | 121.1° | 120.0° |
| C06 | C05 | N03 | H14 | 121.1° | 120.0° |
| C06 | C05 | N03 | C04 | 154.0° | 174.1° |
| C06 | C05 | H13 | H14 | 116.6° | 120.0° |
| C05 | C06 | H15 | H16 | 117.2° | 120.0° |
| C05 | C06 | C07 | H17 | 163.6° | 177.6° |
| C02 | N03 | C05 | C04 | 109.6° | 124.1° |
| N03 | C02 | C01 | H6 | 76.0° | 179.1° |
| N03 | C02 | C01 | H7 | 165.7° | 60.8° |
| N03 | C02 | H8 | H9 | 116.8° | 120.0° |
| C02 | N03 | C04 | H10 | 180.0° | 60.0° |
| C02 | N03 | C04 | H11 | 60.0° | 180.0° |
| C02 | N03 | C04 | H12 | 60.0° | 60.0° |
| C02 | N03 | C05 | H13 | 76.7° | 58.3° |
| C02 | N03 | C05 | H14 | 165.5° | 178.3° |
| C05 | N03 | C02 | H8 | 164.2° | 178.3° |
| C05 | N03 | C02 | H9 | 77.9° | 58.3° |
| C05 | N03 | C04 | H10 | 62.8° | 64.2° |
| C05 | N03 | C04 | H11 | 177.2° | 55.8° |
| C05 | N03 | C04 | H12 | 57.2° | 175.8° |
| N03 | C05 | H13 | H14 | 116.6° | 120.0° |
| N03 | C05 | C06 | H15 | 168.1° | 60.8° |
| N03 | C05 | C06 | H16 | 73.7° | 179.2° |
| C04 | N03 | C02 | H8 | 83.9° | 54.2° |
| C04 | N03 | C02 | H9 | 34.0° | 65.8° |
| N03 | C04 | H10 | H11 | 120.0° | 120.0° |
| N03 | C04 | H10 | H12 | 120.0° | 120.0° |
| N03 | C04 | H11 | H12 | 120.0° | 120.0° |
| C04 | N03 | C05 | H13 | 33.0° | 65.8° |
| C04 | N03 | C05 | H14 | 84.9° | 54.1° |
| H6 | C01 | C02 | H8 | 45.0° | 60.9° |
| H6 | C01 | C02 | H9 | 162.9° | 59.0° |
| H6 | C01 | C07 | H17 | 41.6° | 62.5° |
| H7 | C01 | C02 | H8 | 73.3° | 59.2° |
| H7 | C01 | C02 | H9 | 44.6° | 179.2° |
| H7 | C01 | C07 | H17 | 76.7° | 57.6° |
| H10 | C04 | H11 | H12 | 119.9° | 120.0° |
| H13 | C05 | C06 | H15 | 47.0° | 179.2° |
| H13 | C05 | C06 | H16 | 165.3° | 59.2° |
| H14 | C05 | C06 | H15 | 70.9° | 59.2° |
| H14 | C05 | C06 | H16 | 47.4° | 60.8° |
| H15 | C06 | C07 | H17 | 75.6° | 57.5° |
| H16 | C06 | C07 | H17 | 42.7° | 62.5° |
| H17 | C07 | N08 | H35 | 143.0° | 145.2° |
| H18 | C27 | C28 | H19 | 53.9° | 169.7° |
| H18 | C27 | C28 | H20 | 173.9° | 49.3° |
| H18 | C27 | C32 | H27 | 138.6° | 77.0° |
| H19 | C28 | C29 | H21 | 33.3° | 67.4° |
| H19 | C28 | C29 | H22 | 83.6° | 172.2° |
| H20 | C28 | C29 | H21 | 153.3° | 53.0° |
| H20 | C28 | C29 | H22 | 36.5° | 67.3° |
| H21 | C29 | C30 | H23 | 33.3° | 48.9° |
| H21 | C29 | C30 | H24 | 155.0° | 70.8° |
| H22 | C29 | C30 | H23 | 83.6° | 169.4° |
| H22 | C29 | C30 | H24 | 38.1° | 49.7° |
| H23 | C30 | C31 | H25 | 1.7° | 77.0° |
| H24 | C30 | C31 | H25 | 123.4° | 42.7° |
| H25 | C31 | C32 | H27 | 87.3° | 0.5° |
| H30 | C37 | C38 | H31 | 0.3° | 0.1° |
| H31 | C38 | C39 | H32 | 0.1° | 0.0° |
