XO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | N26 | sing | 1.28Å | 1.35Å | Aromatic |
| N25 | C24 | doub | 1.30Å | 1.36Å | Aromatic |
| N26 | C27 | doub | 1.31Å | 1.36Å | Aromatic |
| C34 | C33 | sing | 1.53Å | 1.54Å | |
| C34 | C29 | sing | 1.53Å | 1.54Å | |
| C24 | C23 | sing | 1.51Å | 1.55Å | |
| C24 | N35 | sing | 1.37Å | 1.44Å | Aromatic |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C27 | S28 | sing | 1.76Å | 1.80Å | |
| C27 | N35 | sing | 1.37Å | 1.42Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.45Å | |
| S28 | C29 | sing | 1.81Å | 1.95Å | |
| C09 | C08 | sing | 1.53Å | 1.57Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C09 | O11 | sing | 1.43Å | 1.41Å | |
| C08 | N07 | sing | 1.47Å | 1.50Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| N35 | C36 | sing | 1.40Å | 1.45Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C12 | O11 | sing | 1.43Å | 1.41Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | N07 | sing | 1.47Å | 1.49Å | |
| O22 | C21 | sing | 1.36Å | 1.40Å | |
| C42 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | N02 | doub | 1.31Å | 1.37Å | Aromatic |
| C01 | C16 | sing | 1.41Å | 1.45Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| F44 | C43 | sing | 1.35Å | 1.33Å | |
| C43 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| N07 | C05 | sing | 1.35Å | 1.42Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C19 | F20 | sing | 1.35Å | 1.32Å | |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| N02 | N03 | sing | 1.29Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.49Å | 1.51Å | |
| C16 | N15 | doub | 1.32Å | 1.38Å | Aromatic |
| C36 | C37 | doub | 1.39Å | 1.41Å | Aromatic |
| C36 | C41 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C37 | N38 | sing | 1.32Å | 1.35Å | Aromatic |
| C05 | O06 | doub | 1.21Å | 1.24Å | |
| C05 | C04 | sing | 1.51Å | 1.58Å | |
| N03 | N15 | sing | 1.29Å | 1.39Å | Aromatic |
| N03 | C04 | sing | 1.47Å | 1.54Å | |
| C41 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| N38 | C39 | doub | 1.32Å | 1.35Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C30 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C31 | H4 | sing | 1.09Å | 1.10Å | |
| C31 | H5 | sing | 1.09Å | 1.10Å | |
| C32 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.09Å | 1.10Å | |
| C34 | H8 | sing | 1.09Å | 1.10Å | |
| C34 | H9 | sing | 1.09Å | 1.10Å | |
| C37 | H10 | sing | 1.08Å | 1.08Å | |
| C39 | H11 | sing | 1.08Å | 1.08Å | |
| C42 | H12 | sing | 1.08Å | 1.08Å | |
| C01 | H13 | sing | 1.08Å | 1.08Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| C41 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | N25 | C24 | 110.5° | 110.1° |
| N25 | N26 | C27 | 110.0° | 109.9° |
| N25 | C24 | C23 | 125.2° | 126.4° |
| N25 | C24 | N35 | 105.9° | 107.3° |
| N26 | C27 | S28 | 125.1° | 126.5° |
| N26 | C27 | N35 | 106.8° | 107.0° |
| C33 | C34 | C29 | 113.5° | 109.5° |
| C34 | C33 | C32 | 112.9° | 109.5° |
| C33 | C34 | H8 | 108.5° | 109.5° |
| C33 | C34 | H9 | 108.5° | 109.5° |
| C34 | C33 | H31 | 108.6° | 109.5° |
| C34 | C33 | H32 | 108.6° | 109.5° |
| C34 | C29 | S28 | 109.8° | 109.5° |
| C34 | C29 | C30 | 111.6° | 109.5° |
| C34 | C29 | H1 | 109.3° | 109.5° |
| C29 | C34 | H8 | 108.5° | 109.5° |
| C29 | C34 | H9 | 108.4° | 109.5° |
| C23 | C24 | N35 | 128.9° | 126.3° |
| C24 | C23 | O22 | 114.1° | 109.5° |
| C24 | C23 | H29 | 108.3° | 109.4° |
| C24 | C23 | H30 | 108.3° | 109.5° |
| C24 | N35 | C27 | 106.7° | 105.6° |
| C24 | N35 | C36 | 126.1° | 127.2° |
| C33 | C32 | C31 | 110.1° | 109.5° |
| C33 | C32 | H6 | 109.3° | 109.5° |
| C33 | C32 | H7 | 109.3° | 109.4° |
| C32 | C33 | H31 | 108.6° | 109.5° |
| C32 | C33 | H32 | 108.6° | 109.5° |
| S28 | C27 | N35 | 128.1° | 126.5° |
| C27 | S28 | C29 | 116.2° | 100.0° |
| C27 | N35 | C36 | 127.2° | 127.2° |
| C23 | O22 | C21 | 118.3° | 117.0° |
| O22 | C23 | H29 | 108.3° | 109.5° |
| O22 | C23 | H30 | 108.3° | 109.5° |
| S28 | C29 | C30 | 111.5° | 109.5° |
| S28 | C29 | H1 | 105.1° | 109.5° |
| C08 | C09 | C10 | 111.1° | 109.5° |
| C08 | C09 | O11 | 110.3° | 109.2° |
| C09 | C08 | N07 | 113.8° | 108.4° |
| C09 | C08 | H16 | 108.4° | 109.7° |
| C09 | C08 | H17 | 108.4° | 109.7° |
| C08 | C09 | H18 | 108.4° | 109.5° |
| C10 | C09 | O11 | 108.0° | 109.5° |
| C10 | C09 | H18 | 108.6° | 109.5° |
| C09 | C10 | H19 | 109.5° | 109.5° |
| C09 | C10 | H20 | 109.5° | 109.5° |
| C09 | C10 | H21 | 109.4° | 109.5° |
| C09 | O11 | C12 | 113.6° | 114.2° |
| O11 | C09 | H18 | 110.4° | 109.6° |
| C08 | N07 | C14 | 110.3° | 118.0° |
| C08 | N07 | C05 | 125.3° | 121.0° |
| N07 | C08 | H16 | 108.4° | 109.7° |
| N07 | C08 | H17 | 108.4° | 109.7° |
| C29 | C30 | C31 | 113.0° | 109.5° |
| C30 | C29 | H1 | 109.3° | 109.5° |
| C29 | C30 | H2 | 108.6° | 109.5° |
| C29 | C30 | H3 | 108.6° | 109.5° |
| N35 | C36 | C37 | 121.0° | 120.5° |
| N35 | C36 | C41 | 121.9° | 120.5° |
| C14 | C12 | O11 | 110.7° | 109.2° |
| C14 | C12 | C13 | 109.9° | 109.5° |
| C12 | C14 | N07 | 113.9° | 108.4° |
| C14 | C12 | H22 | 108.4° | 109.6° |
| C12 | C14 | H26 | 108.4° | 109.6° |
| C12 | C14 | H27 | 108.3° | 109.7° |
| O11 | C12 | C13 | 108.5° | 109.5° |
| O11 | C12 | H22 | 110.5° | 109.5° |
| C13 | C12 | H22 | 108.7° | 109.5° |
| C12 | C13 | H23 | 109.5° | 109.4° |
| C12 | C13 | H24 | 109.5° | 109.5° |
| C12 | C13 | H25 | 109.5° | 109.5° |
| C14 | N07 | C05 | 124.4° | 121.0° |
| N07 | C14 | H26 | 108.3° | 109.7° |
| N07 | C14 | H27 | 108.4° | 109.7° |
| O22 | C21 | C42 | 121.8° | 119.9° |
| O22 | C21 | C19 | 123.8° | 119.9° |
| C21 | C42 | C43 | 120.4° | 120.0° |
| C42 | C21 | C19 | 114.4° | 120.2° |
| C21 | C42 | H12 | 119.8° | 120.0° |
| C42 | C43 | F44 | 115.9° | 120.0° |
| C42 | C43 | C17 | 126.3° | 119.9° |
| C43 | C42 | H12 | 119.8° | 120.0° |
| N02 | C01 | C16 | 109.7° | 105.8° |
| C01 | N02 | N03 | 105.8° | 109.0° |
| N02 | C01 | H13 | 125.2° | 127.1° |
| C01 | C16 | C17 | 127.4° | 127.2° |
| C01 | C16 | N15 | 105.6° | 105.6° |
| C16 | C01 | H13 | 125.2° | 127.1° |
| C21 | C19 | F20 | 117.6° | 120.0° |
| C21 | C19 | C18 | 124.2° | 120.1° |
| F44 | C43 | C17 | 117.8° | 120.0° |
| C43 | C17 | C18 | 111.7° | 119.9° |
| C43 | C17 | C16 | 124.8° | 120.1° |
| N07 | C05 | O06 | 117.2° | 120.0° |
| N07 | C05 | C04 | 126.5° | 120.0° |
| C32 | C31 | C30 | 112.4° | 109.5° |
| C32 | C31 | H4 | 108.7° | 109.5° |
| C32 | C31 | H5 | 108.7° | 109.4° |
| C31 | C32 | H6 | 109.3° | 109.5° |
| C31 | C32 | H7 | 109.3° | 109.5° |
| F20 | C19 | C18 | 118.2° | 119.9° |
| C19 | C18 | C17 | 123.0° | 119.9° |
| C19 | C18 | H28 | 118.5° | 120.1° |
| N02 | N03 | N15 | 111.9° | 111.1° |
| N02 | N03 | C04 | 123.1° | 124.5° |
| C18 | C17 | C16 | 123.5° | 120.1° |
| C17 | C18 | H28 | 118.5° | 120.1° |
| C17 | C16 | N15 | 127.0° | 127.2° |
| C16 | N15 | N03 | 107.1° | 108.6° |
| C37 | C36 | C41 | 117.1° | 119.0° |
| C36 | C37 | N38 | 123.4° | 120.7° |
| C36 | C37 | H10 | 118.3° | 119.6° |
| C36 | C41 | C40 | 119.8° | 118.4° |
| C36 | C41 | H34 | 120.1° | 120.8° |
| C31 | C30 | H2 | 108.6° | 109.4° |
| C31 | C30 | H3 | 108.6° | 109.4° |
| C30 | C31 | H4 | 108.7° | 109.5° |
| C30 | C31 | H5 | 108.7° | 109.5° |
| C37 | N38 | C39 | 118.6° | 121.8° |
| N38 | C37 | H10 | 118.3° | 119.7° |
| O06 | C05 | C04 | 116.2° | 120.0° |
| C05 | C04 | N03 | 119.6° | 109.5° |
| C05 | C04 | H14 | 106.9° | 109.5° |
| C05 | C04 | H15 | 106.9° | 109.5° |
| N15 | N03 | C04 | 125.0° | 124.5° |
| N03 | C04 | H14 | 106.9° | 109.4° |
| N03 | C04 | H15 | 106.9° | 109.4° |
| C41 | C40 | C39 | 119.1° | 119.2° |
| C41 | C40 | H33 | 120.4° | 120.4° |
| C40 | C41 | H34 | 120.1° | 120.8° |
| N38 | C39 | C40 | 121.8° | 120.9° |
| N38 | C39 | H11 | 119.1° | 119.6° |
| C40 | C39 | H11 | 119.1° | 119.5° |
| C39 | C40 | H33 | 120.4° | 120.4° |
| H2 | C30 | H3 | 109.4° | 109.5° |
| H4 | C31 | H5 | 109.4° | 109.5° |
| H6 | C32 | H7 | 109.5° | 109.5° |
| H8 | C34 | H9 | 109.5° | 109.4° |
| H14 | C04 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.7° |
| H19 | C10 | H20 | 109.5° | 109.5° |
| H19 | C10 | H21 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.5° | 109.4° |
| H23 | C13 | H24 | 109.5° | 109.4° |
| H23 | C13 | H25 | 109.5° | 109.5° |
| H24 | C13 | H25 | 109.5° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.7° |
| H29 | C23 | H30 | 109.5° | 109.5° |
| H31 | C33 | H32 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | N25 | C24 | C23 | 180.0° | 180.0° |
| N26 | N25 | C24 | N35 | 0.3° | 0.2° |
| N25 | N26 | C27 | S28 | 179.9° | 179.9° |
| N25 | N26 | C27 | N35 | 0.1° | 0.3° |
| C24 | N25 | N26 | C27 | 0.3° | 0.0° |
| N25 | C24 | C23 | N35 | 179.5° | 179.7° |
| N25 | C24 | N35 | C27 | 0.3° | 0.4° |
| N25 | C24 | C23 | O22 | 150.5° | 89.7° |
| N25 | C24 | N35 | C36 | 179.9° | 179.8° |
| N25 | C24 | C23 | H29 | 29.8° | 30.3° |
| N25 | C24 | C23 | H30 | 88.8° | 150.3° |
| N26 | C27 | N35 | C24 | 0.1° | 0.4° |
| N26 | C27 | S28 | N35 | 179.8° | 179.5° |
| N26 | C27 | S28 | C29 | 61.5° | 0.4° |
| N26 | C27 | N35 | C36 | 180.0° | 179.8° |
| C33 | C34 | C29 | H8 | 120.6° | 120.0° |
| C33 | C34 | C29 | H9 | 120.6° | 120.0° |
| C34 | C33 | C32 | H31 | 120.5° | 120.0° |
| C34 | C33 | C32 | H32 | 120.5° | 120.0° |
| C33 | C34 | C29 | S28 | 69.5° | 180.0° |
| C33 | C34 | C29 | C30 | 54.6° | 60.0° |
| C34 | C33 | C32 | C31 | 45.2° | 60.0° |
| C33 | C34 | C29 | H1 | 175.7° | 60.0° |
| C34 | C33 | C32 | H6 | 165.2° | 60.0° |
| C34 | C33 | C32 | H7 | 74.9° | 180.0° |
| C33 | C34 | H8 | H9 | 118.2° | 120.0° |
| C34 | C33 | H31 | H32 | 118.4° | 120.0° |
| C29 | C34 | C33 | C32 | 12.1° | 60.0° |
| C34 | C29 | S28 | C27 | 115.2° | 65.0° |
| C34 | C29 | S28 | C30 | 124.2° | 120.0° |
| C34 | C29 | S28 | H1 | 117.5° | 120.0° |
| C34 | C29 | C30 | H1 | 121.1° | 120.0° |
| C34 | C29 | C30 | C31 | 37.3° | 60.0° |
| C34 | C29 | C30 | H2 | 157.9° | 60.0° |
| C34 | C29 | C30 | H3 | 83.2° | 179.9° |
| C29 | C34 | H8 | H9 | 118.1° | 120.0° |
| C29 | C34 | C33 | H31 | 132.5° | 180.0° |
| C29 | C34 | C33 | H32 | 108.5° | 60.0° |
| C23 | C24 | N35 | C27 | 179.9° | 179.8° |
| C24 | C23 | O22 | H29 | 120.7° | 120.0° |
| C24 | C23 | O22 | H30 | 120.7° | 120.0° |
| C23 | C24 | N35 | C36 | 0.2° | 0.0° |
| C24 | C23 | O22 | C21 | 172.6° | 180.0° |
| C24 | C23 | H29 | H30 | 117.9° | 120.0° |
| C24 | N35 | C27 | S28 | 179.7° | 180.0° |
| C24 | N35 | C27 | C36 | 179.9° | 179.8° |
| N35 | C24 | C23 | O22 | 29.0° | 90.0° |
| C24 | N35 | C36 | C37 | 73.1° | 65.0° |
| C24 | N35 | C36 | C41 | 107.1° | 115.0° |
| N35 | C24 | C23 | H29 | 149.7° | 150.0° |
| N35 | C24 | C23 | H30 | 91.7° | 30.0° |
| C33 | C32 | C31 | H6 | 120.1° | 120.0° |
| C33 | C32 | C31 | H7 | 120.1° | 119.9° |
| C33 | C32 | C31 | C30 | 62.7° | 60.0° |
| C33 | C32 | C31 | H4 | 57.7° | 180.0° |
| C33 | C32 | C31 | H5 | 176.8° | 60.0° |
| C33 | C32 | H6 | H7 | 119.7° | 119.9° |
| C32 | C33 | C34 | H8 | 132.7° | 180.0° |
| C32 | C33 | C34 | H9 | 108.5° | 60.0° |
| C32 | C33 | H31 | H32 | 118.4° | 120.0° |
| C27 | S28 | C29 | C30 | 120.6° | 175.0° |
| S28 | C27 | N35 | C36 | 0.1° | 0.1° |
| C27 | S28 | C29 | H1 | 2.3° | 55.0° |
| N35 | C27 | S28 | C29 | 118.2° | 180.0° |
| C27 | N35 | C36 | C37 | 107.0° | 114.8° |
| C27 | N35 | C36 | C41 | 72.8° | 65.2° |
| C23 | O22 | C21 | C42 | 31.0° | 0.0° |
| C23 | O22 | C21 | C19 | 149.5° | 180.0° |
| O22 | C23 | H29 | H30 | 117.9° | 120.0° |
| S28 | C29 | C30 | H1 | 115.8° | 120.0° |
| S28 | C29 | C30 | C31 | 85.8° | 180.0° |
| S28 | C29 | C30 | H2 | 34.7° | 60.0° |
| S28 | C29 | C30 | H3 | 153.6° | 60.1° |
| S28 | C29 | C34 | H8 | 51.1° | 60.0° |
| S28 | C29 | C34 | H9 | 169.9° | 60.0° |
| C08 | C09 | C10 | O11 | 121.1° | 119.7° |
| C08 | C09 | C10 | H18 | 119.1° | 120.1° |
| C08 | C09 | O11 | H18 | 119.8° | 119.9° |
| C09 | C08 | N07 | H16 | 120.6° | 119.7° |
| C09 | C08 | N07 | H17 | 120.6° | 119.7° |
| C08 | C09 | O11 | C12 | 60.0° | 62.6° |
| C09 | C08 | N07 | C14 | 45.1° | 50.6° |
| C09 | C08 | N07 | C05 | 135.2° | 129.5° |
| C09 | C08 | H16 | H17 | 118.0° | 120.6° |
| C08 | C09 | C10 | H19 | 180.0° | 60.0° |
| C08 | C09 | C10 | H20 | 60.0° | 180.0° |
| C08 | C09 | C10 | H21 | 60.0° | 60.0° |
| C10 | C09 | O11 | H18 | 118.6° | 120.1° |
| C10 | C09 | C08 | N07 | 125.8° | 172.2° |
| C10 | C09 | O11 | C12 | 178.4° | 177.5° |
| C10 | C09 | C08 | H16 | 5.1° | 52.5° |
| C10 | C09 | C08 | H17 | 113.6° | 68.1° |
| C09 | C10 | H19 | H20 | 120.0° | 120.0° |
| C09 | C10 | H19 | H21 | 120.0° | 120.0° |
| C09 | C10 | H20 | H21 | 120.0° | 120.0° |
| O11 | C09 | C08 | N07 | 6.0° | 52.3° |
| C09 | O11 | C12 | C14 | 57.7° | 62.6° |
| C09 | O11 | C12 | C13 | 178.5° | 177.5° |
| O11 | C09 | C08 | H16 | 114.7° | 67.4° |
| O11 | C09 | C08 | H17 | 126.6° | 172.0° |
| O11 | C09 | C10 | H19 | 58.9° | 59.7° |
| O11 | C09 | C10 | H20 | 178.9° | 60.3° |
| O11 | C09 | C10 | H21 | 61.1° | 179.8° |
| C09 | O11 | C12 | H22 | 62.5° | 57.4° |
| C08 | N07 | C14 | C12 | 47.5° | 50.6° |
| C08 | N07 | C14 | C05 | 179.7° | 179.9° |
| C08 | N07 | C05 | O06 | 0.2° | 0.1° |
| C08 | N07 | C05 | C04 | 179.9° | 180.0° |
| N07 | C08 | H16 | H17 | 118.0° | 120.5° |
| N07 | C08 | C09 | H18 | 115.0° | 67.7° |
| C08 | N07 | C14 | H26 | 73.1° | 170.3° |
| C08 | N07 | C14 | H27 | 168.2° | 69.1° |
| C29 | C30 | C31 | C32 | 19.6° | 60.0° |
| C29 | C30 | C31 | H2 | 120.6° | 120.0° |
| C29 | C30 | C31 | H3 | 120.5° | 120.0° |
| C29 | C30 | H2 | H3 | 118.4° | 120.0° |
| C29 | C30 | C31 | H4 | 100.9° | 180.0° |
| C29 | C30 | C31 | H5 | 140.0° | 59.9° |
| C30 | C29 | C34 | H8 | 175.2° | 180.0° |
| C30 | C29 | C34 | H9 | 66.0° | 60.0° |
| N35 | C36 | C37 | C41 | 179.8° | 180.0° |
| N35 | C36 | C37 | N38 | 179.9° | 179.9° |
| N35 | C36 | C41 | C40 | 180.0° | 180.0° |
| N35 | C36 | C37 | H10 | 0.1° | 0.3° |
| N35 | C36 | C41 | H34 | 0.0° | 0.1° |
| C14 | C12 | O11 | C13 | 120.8° | 119.9° |
| C14 | C12 | O11 | H22 | 120.2° | 120.0° |
| C14 | C12 | C13 | H22 | 118.5° | 120.2° |
| C12 | C14 | N07 | H26 | 120.6° | 119.7° |
| C12 | C14 | N07 | H27 | 120.6° | 119.7° |
| C12 | C14 | N07 | C05 | 132.7° | 129.5° |
| C14 | C12 | C13 | H23 | 180.0° | 60.0° |
| C14 | C12 | C13 | H24 | 60.0° | 180.0° |
| C14 | C12 | C13 | H25 | 60.0° | 60.0° |
| C12 | C14 | H26 | H27 | 118.0° | 120.5° |
| O11 | C12 | C13 | H22 | 120.2° | 120.1° |
| O11 | C12 | C14 | N07 | 1.2° | 52.3° |
| C12 | O11 | C09 | H18 | 59.7° | 57.4° |
| O11 | C12 | C13 | H23 | 58.7° | 179.7° |
| O11 | C12 | C13 | H24 | 61.2° | 60.3° |
| O11 | C12 | C13 | H25 | 178.8° | 59.7° |
| O11 | C12 | C14 | H26 | 121.8° | 172.1° |
| O11 | C12 | C14 | H27 | 119.5° | 67.4° |
| C13 | C12 | C14 | N07 | 121.1° | 172.2° |
| C12 | C13 | H23 | H24 | 120.0° | 120.0° |
| C12 | C13 | H23 | H25 | 120.0° | 120.0° |
| C12 | C13 | H24 | H25 | 120.0° | 120.1° |
| C13 | C12 | C14 | H26 | 118.3° | 68.1° |
| C13 | C12 | C14 | H27 | 0.4° | 52.5° |
| C14 | N07 | C05 | O06 | 179.9° | 180.0° |
| C14 | N07 | C05 | C04 | 0.3° | 0.1° |
| C14 | N07 | C08 | H16 | 165.7° | 69.2° |
| C14 | N07 | C08 | H17 | 75.6° | 170.3° |
| N07 | C14 | C12 | H22 | 120.3° | 67.6° |
| N07 | C14 | H26 | H27 | 118.0° | 120.6° |
| O22 | C21 | C42 | C19 | 179.6° | 180.0° |
| O22 | C21 | C42 | C43 | 179.9° | 179.9° |
| O22 | C21 | C19 | F20 | 0.4° | 0.0° |
| O22 | C21 | C19 | C18 | 179.6° | 180.0° |
| O22 | C21 | C42 | H12 | 0.1° | 0.3° |
| C21 | O22 | C23 | H29 | 51.9° | 60.0° |
| C21 | O22 | C23 | H30 | 66.7° | 60.0° |
| C21 | C42 | C43 | H12 | 180.0° | 179.8° |
| C21 | C42 | C43 | F44 | 179.8° | 180.0° |
| C21 | C42 | C43 | C17 | 0.3° | 0.1° |
| C42 | C21 | C19 | F20 | 179.9° | 180.0° |
| C42 | C21 | C19 | C18 | 0.8° | 0.0° |
| C43 | C42 | C21 | C19 | 0.4° | 0.0° |
| C42 | C43 | F44 | C17 | 179.9° | 180.0° |
| C42 | C43 | C17 | C18 | 0.5° | 0.0° |
| C42 | C43 | C17 | C16 | 179.9° | 179.9° |
| N02 | C01 | C16 | H13 | 180.0° | 179.7° |
| N02 | C01 | C16 | C17 | 179.7° | 180.0° |
| N02 | C01 | C16 | N15 | 0.3° | 0.0° |
| C01 | N02 | N03 | N15 | 0.2° | 0.0° |
| C01 | N02 | N03 | C04 | 179.6° | 180.0° |
| C01 | C16 | C17 | C43 | 30.4° | 180.0° |
| C16 | C01 | N02 | N03 | 0.1° | 0.0° |
| C01 | C16 | C17 | C18 | 148.9° | 0.1° |
| C01 | C16 | C17 | N15 | 179.2° | 180.0° |
| C01 | C16 | N15 | N03 | 0.5° | 0.0° |
| C21 | C19 | F20 | C18 | 179.3° | 180.0° |
| C21 | C19 | C18 | C17 | 1.2° | 0.1° |
| C19 | C21 | C42 | H12 | 179.6° | 179.7° |
| C21 | C19 | C18 | H28 | 178.8° | 180.0° |
| F44 | C43 | C17 | C18 | 179.6° | 180.0° |
| F44 | C43 | C17 | C16 | 0.2° | 0.1° |
| F44 | C43 | C42 | H12 | 0.2° | 0.3° |
| C43 | C17 | C18 | C19 | 0.9° | 0.0° |
| C43 | C17 | C18 | C16 | 179.4° | 179.9° |
| C43 | C17 | C16 | N15 | 150.4° | 0.0° |
| C17 | C43 | C42 | H12 | 179.7° | 179.7° |
| C43 | C17 | C18 | H28 | 179.1° | 180.0° |
| N07 | C05 | O06 | C04 | 179.9° | 179.9° |
| N07 | C05 | C04 | N03 | 82.9° | 180.0° |
| N07 | C05 | C04 | H14 | 38.5° | 60.0° |
| N07 | C05 | C04 | H15 | 155.7° | 60.1° |
| C05 | N07 | C08 | H16 | 14.6° | 110.7° |
| C05 | N07 | C08 | H17 | 104.1° | 9.8° |
| C05 | N07 | C14 | H26 | 106.6° | 9.8° |
| C05 | N07 | C14 | H27 | 12.1° | 110.8° |
| C32 | C31 | C30 | H4 | 120.5° | 120.0° |
| C32 | C31 | C30 | H5 | 120.4° | 120.0° |
| C32 | C31 | C30 | H2 | 101.0° | 60.0° |
| C32 | C31 | C30 | H3 | 140.1° | 180.0° |
| C32 | C31 | H4 | H5 | 118.6° | 119.9° |
| C31 | C32 | H6 | H7 | 119.7° | 120.1° |
| C31 | C32 | C33 | H31 | 75.4° | 180.0° |
| C31 | C32 | C33 | H32 | 165.7° | 60.0° |
| F20 | C19 | C18 | C17 | 179.6° | 180.0° |
| F20 | C19 | C18 | H28 | 0.5° | 0.0° |
| C19 | C18 | C17 | H28 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.7° | 180.0° |
| N02 | N03 | N15 | C16 | 0.4° | 0.0° |
| N02 | N03 | C04 | C05 | 31.4° | 90.0° |
| N02 | N03 | N15 | C04 | 179.4° | 180.0° |
| N03 | N02 | C01 | H13 | 179.9° | 179.7° |
| N02 | N03 | C04 | H14 | 152.9° | 30.0° |
| N02 | N03 | C04 | H15 | 90.0° | 150.0° |
| C18 | C17 | C16 | N15 | 30.3° | 180.0° |
| C17 | C16 | N15 | N03 | 179.8° | 180.0° |
| C17 | C16 | C01 | H13 | 0.3° | 0.3° |
| C16 | C17 | C18 | H28 | 0.3° | 0.0° |
| C16 | N15 | N03 | C04 | 179.8° | 180.0° |
| N15 | C16 | C01 | H13 | 179.6° | 179.7° |
| C36 | C37 | N38 | H10 | 180.0° | 179.6° |
| C37 | C36 | C41 | C40 | 0.2° | 0.0° |
| C36 | C37 | N38 | C39 | 0.2° | 0.4° |
| C37 | C36 | C41 | H34 | 179.8° | 180.0° |
| C41 | C36 | C37 | N38 | 0.3° | 0.0° |
| C36 | C41 | C40 | H34 | 180.0° | 180.0° |
| C36 | C41 | C40 | C39 | 0.1° | 0.2° |
| C41 | C36 | C37 | H10 | 179.7° | 179.7° |
| C36 | C41 | C40 | H33 | 179.9° | 179.8° |
| C31 | C30 | C29 | H1 | 158.4° | 60.0° |
| C31 | C30 | H2 | H3 | 118.4° | 119.9° |
| C30 | C31 | H4 | H5 | 118.7° | 120.0° |
| C30 | C31 | C32 | H6 | 177.2° | 60.0° |
| C30 | C31 | C32 | H7 | 57.4° | 179.9° |
| C37 | N38 | C39 | C40 | 0.0° | 0.6° |
| C37 | N38 | C39 | H11 | 180.0° | 179.9° |
| O06 | C05 | C04 | N03 | 97.2° | 0.0° |
| O06 | C05 | C04 | H14 | 141.3° | 120.0° |
| O06 | C05 | C04 | H15 | 24.2° | 120.0° |
| C05 | C04 | N03 | N15 | 147.9° | 89.9° |
| C05 | C04 | N03 | H14 | 121.4° | 120.0° |
| C05 | C04 | N03 | H15 | 121.4° | 120.0° |
| C05 | C04 | H14 | H15 | 115.4° | 120.0° |
| N15 | N03 | C04 | H14 | 26.4° | 150.0° |
| N15 | N03 | C04 | H15 | 90.7° | 30.1° |
| N03 | C04 | H14 | H15 | 115.4° | 119.9° |
| C41 | C40 | C39 | N38 | 0.0° | 0.5° |
| C41 | C40 | C39 | H33 | 180.0° | 180.0° |
| C41 | C40 | C39 | H11 | 180.0° | 180.0° |
| N38 | C39 | C40 | H11 | 180.0° | 179.5° |
| C39 | N38 | C37 | H10 | 179.8° | 180.0° |
| N38 | C39 | C40 | H33 | 180.0° | 179.5° |
| C39 | C40 | C41 | H34 | 179.9° | 179.7° |
| H1 | C29 | C30 | H2 | 81.1° | 180.0° |
| H1 | C29 | C30 | H3 | 37.9° | 59.9° |
| H1 | C29 | C34 | H8 | 63.7° | 60.0° |
| H1 | C29 | C34 | H9 | 55.1° | NaN° |
| H2 | C30 | C31 | H4 | 138.6° | 60.0° |
| H2 | C30 | C31 | H5 | 19.5° | 180.0° |
| H3 | C30 | C31 | H4 | 19.6° | 60.0° |
| H3 | C30 | C31 | H5 | 99.5° | 60.0° |
| H4 | C31 | C32 | H6 | 62.4° | 60.1° |
| H4 | C31 | C32 | H7 | 177.8° | 60.0° |
| H5 | C31 | C32 | H6 | 56.7° | 180.0° |
| H5 | C31 | C32 | H7 | 63.1° | 60.0° |
| H6 | C32 | C33 | H31 | 44.7° | 60.0° |
| H6 | C32 | C33 | H32 | 74.3° | 180.0° |
| H7 | C32 | C33 | H31 | 164.5° | 60.0° |
| H7 | C32 | C33 | H32 | 45.6° | 60.0° |
| H8 | C34 | C33 | H31 | 106.8° | 60.0° |
| H8 | C34 | C33 | H32 | 12.2° | 60.0° |
| H9 | C34 | C33 | H31 | 12.0° | 60.0° |
| H9 | C34 | C33 | H32 | 131.0° | 179.9° |
| H11 | C39 | C40 | H33 | 0.0° | 0.0° |
| H16 | C08 | C09 | H18 | 124.3° | 172.6° |
| H17 | C08 | C09 | H18 | 5.6° | 52.0° |
| H18 | C09 | C10 | H19 | 60.9° | 179.9° |
| H18 | C09 | C10 | H20 | 59.1° | 59.9° |
| H18 | C09 | C10 | H21 | 179.1° | 60.1° |
| H19 | C10 | H20 | H21 | 120.0° | 120.0° |
| H22 | C12 | C13 | H23 | 61.5° | 60.2° |
| H22 | C12 | C13 | H24 | 178.5° | 59.8° |
| H22 | C12 | C13 | H25 | 58.5° | 179.8° |
| H22 | C12 | C14 | H26 | 0.4° | 52.1° |
| H22 | C12 | C14 | H27 | 119.1° | 172.7° |
| H23 | C13 | H24 | H25 | 120.0° | 120.0° |
| H33 | C40 | C41 | H34 | 0.1° | 0.3° |
