YTA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | O01 | sing | 1.43Å | 1.46Å | |
| O01 | C06 | sing | 1.36Å | 1.41Å | |
| O02 | C03 | sing | 1.36Å | 1.36Å | |
| C06 | C03 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C01 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| C05 | N01 | sing | 1.38Å | 1.35Å | Aromatic |
| C04 | C08 | sing | 1.41Å | 1.43Å | Aromatic |
| N01 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.47Å | 1.48Å | |
| O03 | C09 | doub | 1.22Å | 1.26Å | |
| C09 | N02 | sing | 1.35Å | 1.38Å | |
| C8 | N9 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| N9 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| N02 | C10 | sing | 1.46Å | 1.49Å | |
| N02 | C11 | sing | 1.40Å | 1.42Å | |
| C10 | C14 | sing | 1.54Å | 1.56Å | |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C3M | sing | 1.53Å | 1.57Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C3M | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.37Å | 1.34Å | |
| C6 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | O | sing | 1.36Å | 1.38Å | |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C19 | sing | 1.42Å | 1.44Å | Aromatic |
| C16 | N03 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| N03 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | O04 | doub | 1.22Å | 1.23Å | |
| C20 | N04 | sing | 1.35Å | 1.37Å | |
| C21 | N04 | sing | 1.47Å | 1.50Å | |
| C21 | C22 | sing | 1.54Å | 1.55Å | |
| N04 | C23 | sing | 1.40Å | 1.45Å | |
| C22 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | sing | 1.41Å | 1.41Å | Aromatic |
| O47 | C26 | sing | 1.36Å | 1.36Å | |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C29 | sing | 1.42Å | 1.43Å | Aromatic |
| C25 | C28 | doub | 1.41Å | 1.43Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | O48 | sing | 1.36Å | 1.42Å | |
| C29 | C30 | doub | 1.36Å | 1.38Å | Aromatic |
| C28 | N | sing | 1.38Å | 1.37Å | Aromatic |
| O48 | C49 | sing | 1.43Å | 1.48Å | |
| C30 | N | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.47Å | 1.45Å | |
| S | C31 | sing | 1.76Å | 1.85Å | |
| S | C32 | sing | 1.81Å | 1.88Å | |
| C31 | O05 | doub | 1.22Å | 1.23Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3M | H3M2 | sing | 1.09Å | 1.10Å | |
| C3M | H3M1 | sing | 1.09Å | 1.10Å | |
| N6 | H63 | sing | 0.97Å | 1.00Å | |
| N6 | H62 | sing | 0.97Å | 1.00Å | |
| C8 | H82 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.08Å | 1.08Å | |
| N01 | H013 | sing | 0.97Å | 1.00Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| O02 | H023 | sing | 0.97Å | 0.95Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H033 | sing | 0.97Å | 1.00Å | |
| O | HO1 | sing | 0.97Å | 0.95Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| O47 | H471 | sing | 0.97Å | 0.95Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | O01 | C06 | 114.1° | 117.0° |
| O01 | C33 | H331 | 109.5° | 109.5° |
| O01 | C33 | H333 | 109.5° | 109.5° |
| O01 | C33 | H332 | 109.5° | 109.5° |
| O01 | C06 | C03 | 113.5° | 119.8° |
| O01 | C06 | C02 | 124.8° | 119.8° |
| O02 | C03 | C06 | 117.5° | 119.8° |
| O02 | C03 | C01 | 121.4° | 119.8° |
| C03 | O02 | H023 | 109.5° | 114.0° |
| C03 | C06 | C02 | 121.7° | 120.5° |
| C06 | C03 | C01 | 121.1° | 120.3° |
| C06 | C02 | C05 | 117.4° | 120.0° |
| C06 | C02 | H021 | 121.3° | 120.0° |
| C03 | C01 | C04 | 118.1° | 119.8° |
| C03 | C01 | H012 | 121.0° | 120.1° |
| C02 | C05 | C04 | 122.0° | 119.7° |
| C02 | C05 | N01 | 130.3° | 133.0° |
| C05 | C02 | H021 | 121.3° | 120.0° |
| C01 | C04 | C05 | 119.7° | 119.8° |
| C01 | C04 | C08 | 132.5° | 133.2° |
| C04 | C01 | H012 | 121.0° | 120.1° |
| C04 | C05 | N01 | 107.7° | 107.4° |
| C05 | C04 | C08 | 107.8° | 107.0° |
| C05 | N01 | C07 | 109.9° | 108.7° |
| C05 | N01 | H013 | 125.0° | 125.6° |
| C04 | C08 | C07 | 106.8° | 107.8° |
| C04 | C08 | H081 | 126.6° | 126.1° |
| N01 | C07 | C08 | 107.9° | 109.1° |
| N01 | C07 | C09 | 112.0° | 125.5° |
| C07 | N01 | H013 | 125.1° | 125.7° |
| C08 | C07 | C09 | 140.1° | 125.4° |
| C07 | C08 | H081 | 126.6° | 126.1° |
| C07 | C09 | O03 | 118.2° | 120.0° |
| C07 | C09 | N02 | 121.6° | 119.9° |
| O03 | C09 | N02 | 120.0° | 120.0° |
| C09 | N02 | C10 | 123.5° | 125.0° |
| C09 | N02 | C11 | 125.2° | 124.9° |
| N9 | C8 | N7 | 116.6° | 110.2° |
| C8 | N9 | C4 | 101.1° | 108.7° |
| N9 | C8 | H82 | 121.7° | 124.9° |
| C8 | N7 | C5 | 103.6° | 108.2° |
| N7 | C8 | H82 | 121.7° | 124.9° |
| N9 | C4 | C5 | 111.5° | 106.5° |
| N9 | C4 | N3 | 127.9° | 135.1° |
| N7 | C5 | C4 | 107.2° | 106.4° |
| N7 | C5 | C6 | 132.7° | 135.2° |
| C10 | N02 | C11 | 110.1° | 110.0° |
| N02 | C10 | C14 | 103.0° | 105.0° |
| N02 | C10 | H101 | 111.1° | 110.3° |
| N02 | C10 | H102 | 111.1° | 110.3° |
| N02 | C11 | C12 | 130.0° | 129.0° |
| N02 | C11 | C13 | 109.0° | 111.6° |
| C10 | C14 | C3M | 115.3° | 110.5° |
| C10 | C14 | C13 | 102.5° | 104.6° |
| C14 | C10 | H101 | 111.1° | 110.3° |
| C14 | C10 | H102 | 111.1° | 110.3° |
| C10 | C14 | H141 | 111.1° | 110.4° |
| C5 | C4 | N3 | 120.6° | 118.4° |
| C4 | C5 | C6 | 120.1° | 118.4° |
| C4 | N3 | C3M | 122.3° | 120.1° |
| C4 | N3 | C2 | 115.8° | 119.8° |
| C12 | C11 | C13 | 121.0° | 119.4° |
| C11 | C12 | C15 | 120.2° | 121.0° |
| C11 | C12 | H121 | 119.9° | 119.5° |
| C11 | C13 | C14 | 110.8° | 108.7° |
| C11 | C13 | C17 | 119.6° | 120.4° |
| C5 | C6 | N6 | 125.1° | 120.4° |
| C5 | C6 | N1 | 117.1° | 119.2° |
| C12 | C15 | O | 123.8° | 120.0° |
| C12 | C15 | C16 | 119.1° | 120.1° |
| C15 | C12 | H121 | 119.9° | 119.5° |
| C3M | C14 | C13 | 104.9° | 110.3° |
| C14 | C3M | N3 | 109.3° | 109.5° |
| C14 | C3M | H3M2 | 109.5° | 109.5° |
| C14 | C3M | H3M1 | 109.5° | 109.4° |
| C3M | C14 | H141 | 110.9° | 110.3° |
| C14 | C13 | C17 | 129.6° | 131.0° |
| C13 | C14 | H141 | 111.8° | 110.6° |
| C3M | N3 | C2 | 122.0° | 120.1° |
| N3 | C3M | H3M2 | 109.5° | 109.5° |
| N3 | C3M | H3M1 | 109.5° | 109.5° |
| N3 | C2 | N1 | 125.3° | 122.4° |
| N3 | C2 | H21 | 117.4° | 118.8° |
| C13 | C17 | C16 | 119.5° | 119.8° |
| C13 | C17 | C19 | 134.0° | 133.2° |
| N6 | C6 | N1 | 117.8° | 120.4° |
| C6 | N6 | H63 | 109.5° | 120.0° |
| C6 | N6 | H62 | 109.5° | 120.0° |
| C6 | N1 | C2 | 121.1° | 121.9° |
| O | C15 | C16 | 117.1° | 119.9° |
| C15 | O | HO1 | 109.5° | 114.0° |
| C15 | C16 | C17 | 120.6° | 119.3° |
| C15 | C16 | N03 | 131.4° | 133.3° |
| N1 | C2 | H21 | 117.3° | 118.8° |
| C16 | C17 | C19 | 106.5° | 107.0° |
| C17 | C16 | N03 | 108.0° | 107.4° |
| C17 | C19 | C18 | 106.8° | 107.8° |
| C17 | C19 | H191 | 126.6° | 126.1° |
| C16 | N03 | C18 | 108.6° | 108.7° |
| C16 | N03 | H033 | 125.7° | 125.6° |
| C19 | C18 | N03 | 110.0° | 109.1° |
| C19 | C18 | C20 | 135.0° | 125.5° |
| C18 | C19 | H191 | 126.6° | 126.1° |
| N03 | C18 | C20 | 115.0° | 125.4° |
| C18 | N03 | H033 | 125.7° | 125.7° |
| C18 | C20 | O04 | 117.4° | 120.0° |
| C18 | C20 | N04 | 118.0° | 120.0° |
| O04 | C20 | N04 | 124.5° | 119.9° |
| C20 | N04 | C21 | 127.9° | 125.0° |
| C20 | N04 | C23 | 125.5° | 125.0° |
| N04 | C21 | C22 | 101.7° | 105.0° |
| C21 | N04 | C23 | 106.6° | 110.0° |
| N04 | C21 | H211 | 111.4° | 110.3° |
| N04 | C21 | H212 | 111.4° | 110.3° |
| C21 | C22 | C24 | 101.0° | 104.6° |
| C22 | C21 | H211 | 111.4° | 110.3° |
| C22 | C21 | H212 | 111.4° | 110.4° |
| C21 | C22 | H221 | 111.6° | 110.4° |
| C21 | C22 | H222 | 111.6° | 110.4° |
| N04 | C23 | C24 | 107.6° | 111.7° |
| N04 | C23 | C26 | 129.8° | 128.9° |
| C22 | C24 | C23 | 110.5° | 108.7° |
| C22 | C24 | C25 | 129.5° | 130.9° |
| C24 | C22 | H221 | 111.6° | 110.4° |
| C24 | C22 | H222 | 111.6° | 110.4° |
| C24 | C23 | C26 | 122.6° | 119.4° |
| C23 | C24 | C25 | 119.9° | 120.3° |
| C23 | C26 | O47 | 123.4° | 119.5° |
| C23 | C26 | C27 | 118.4° | 120.9° |
| O47 | C26 | C27 | 118.2° | 119.6° |
| C26 | O47 | H471 | 109.5° | 113.9° |
| C24 | C25 | C29 | 135.4° | 133.0° |
| C24 | C25 | C28 | 116.9° | 120.0° |
| C26 | C27 | C28 | 119.1° | 120.1° |
| C26 | C27 | O48 | 118.7° | 119.9° |
| C29 | C25 | C28 | 107.7° | 107.0° |
| C25 | C29 | C30 | 106.1° | 107.7° |
| C25 | C29 | H292 | 126.9° | 126.1° |
| C25 | C28 | C27 | 123.0° | 119.4° |
| C25 | C28 | N | 107.4° | 107.4° |
| C28 | C27 | O48 | 122.2° | 120.0° |
| C27 | C28 | N | 129.6° | 133.2° |
| C27 | O48 | C49 | 111.2° | 117.0° |
| C29 | C30 | N | 109.9° | 109.2° |
| C29 | C30 | C31 | 132.4° | 125.4° |
| C30 | C29 | H292 | 126.9° | 126.1° |
| C28 | N | C30 | 108.9° | 108.7° |
| C28 | N | HN1 | 125.6° | 125.6° |
| O48 | C49 | H492 | 109.5° | 109.5° |
| O48 | C49 | H493 | 109.5° | 109.5° |
| O48 | C49 | H491 | 109.5° | 109.5° |
| N | C30 | C31 | 117.7° | 125.4° |
| C30 | N | HN1 | 125.6° | 125.8° |
| C30 | C31 | S | 111.0° | 120.0° |
| C30 | C31 | O05 | 124.1° | 120.0° |
| C31 | S | C32 | 100.5° | 100.0° |
| S | C31 | O05 | 124.8° | 120.0° |
| S | C32 | H321 | 109.5° | 109.4° |
| S | C32 | H323 | 109.5° | 109.5° |
| S | C32 | H322 | 109.5° | 109.5° |
| H3M2 | C3M | H3M1 | 109.4° | 109.5° |
| H63 | N6 | H62 | 109.5° | 120.0° |
| H331 | C33 | H333 | 109.5° | 109.4° |
| H331 | C33 | H332 | 109.4° | 109.5° |
| H333 | C33 | H332 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 110.4° |
| H211 | C21 | H212 | 109.5° | 110.4° |
| H221 | C22 | H222 | 109.4° | 110.4° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H323 | C32 | H322 | 109.4° | 109.5° |
| H492 | C49 | H493 | 109.5° | 109.5° |
| H492 | C49 | H491 | 109.4° | 109.5° |
| H493 | C49 | H491 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | O01 | C06 | C03 | 179.8° | 180.0° |
| C33 | O01 | C06 | C02 | 0.2° | 0.5° |
| O01 | C33 | H331 | H333 | 120.0° | 120.0° |
| O01 | C33 | H331 | H332 | 120.0° | 120.0° |
| O01 | C33 | H333 | H332 | 120.0° | 120.0° |
| O01 | C06 | C03 | O02 | 0.1° | 0.1° |
| O01 | C06 | C03 | C02 | 179.6° | 179.6° |
| O01 | C06 | C03 | C01 | 179.9° | 180.0° |
| O01 | C06 | C02 | C05 | 179.3° | 179.7° |
| O01 | C06 | C02 | H021 | 0.7° | 0.2° |
| C06 | O01 | C33 | H331 | 180.0° | 60.0° |
| C06 | O01 | C33 | H333 | 60.0° | 180.0° |
| C06 | O01 | C33 | H332 | 60.0° | 60.0° |
| O02 | C03 | C06 | C01 | 179.8° | 180.0° |
| O02 | C03 | C06 | C02 | 179.6° | 179.5° |
| O02 | C03 | C01 | C04 | 179.2° | 180.0° |
| O02 | C03 | C01 | H012 | 0.8° | 0.3° |
| C03 | C06 | C02 | C05 | 0.3° | 0.8° |
| C06 | C03 | C01 | C04 | 0.6° | 0.1° |
| C06 | C03 | C01 | H012 | 179.4° | 179.7° |
| C03 | C06 | C02 | H021 | 179.7° | 179.8° |
| C06 | C03 | O02 | H023 | 180.0° | 90.0° |
| C02 | C06 | C03 | C01 | 0.2° | 0.5° |
| C06 | C02 | C05 | H021 | 180.0° | 179.4° |
| C06 | C02 | C05 | C04 | 0.4° | 0.6° |
| C06 | C02 | C05 | N01 | 179.5° | 180.0° |
| C03 | C01 | C04 | H012 | 180.0° | 179.7° |
| C03 | C01 | C04 | C05 | 0.5° | 0.3° |
| C03 | C01 | C04 | C08 | 179.0° | 179.7° |
| C01 | C03 | O02 | H023 | 0.2° | 90.1° |
| C02 | C05 | C04 | C01 | 0.0° | 0.1° |
| C02 | C05 | C04 | N01 | 179.3° | 179.5° |
| C02 | C05 | C04 | C08 | 178.8° | 180.0° |
| C02 | C05 | N01 | C07 | 178.5° | 179.8° |
| C02 | C05 | N01 | H013 | 1.5° | 0.6° |
| C01 | C04 | C05 | C08 | 178.8° | 180.0° |
| C01 | C04 | C05 | N01 | 179.3° | 179.6° |
| C01 | C04 | C08 | C07 | 178.7° | 179.9° |
| C01 | C04 | C08 | H081 | 1.3° | 0.0° |
| C04 | C05 | N01 | C07 | 0.7° | 0.7° |
| C05 | C04 | C08 | C07 | 0.0° | 0.0° |
| C05 | C04 | C01 | H012 | 179.5° | 179.9° |
| C04 | C05 | N01 | H013 | 179.3° | 180.0° |
| C04 | C05 | C02 | H021 | 179.6° | 180.0° |
| C05 | C04 | C08 | H081 | 179.9° | 180.0° |
| N01 | C05 | C04 | C08 | 0.5° | 0.5° |
| C05 | N01 | C07 | H013 | 180.0° | 179.3° |
| C05 | N01 | C07 | C08 | 0.7° | 0.8° |
| C05 | N01 | C07 | C09 | 177.7° | 179.3° |
| N01 | C05 | C02 | H021 | 0.5° | 0.6° |
| C04 | C08 | C07 | N01 | 0.4° | 0.5° |
| C04 | C08 | C07 | H081 | 180.0° | 180.0° |
| C04 | C08 | C07 | C09 | 177.3° | 179.6° |
| C08 | C04 | C01 | H012 | 1.0° | 0.0° |
| N01 | C07 | C08 | C09 | 177.7° | 179.9° |
| N01 | C07 | C09 | O03 | 12.8° | 174.7° |
| N01 | C07 | C09 | N02 | 173.3° | 5.2° |
| N01 | C07 | C08 | H081 | 179.6° | 179.6° |
| C08 | C07 | C09 | O03 | 164.8° | 5.4° |
| C08 | C07 | C09 | N02 | 9.1° | 174.7° |
| C08 | C07 | N01 | H013 | 179.3° | 180.0° |
| C07 | C09 | O03 | N02 | 174.0° | 180.0° |
| C07 | C09 | N02 | C10 | 0.2° | 4.9° |
| C07 | C09 | N02 | C11 | 165.6° | 175.3° |
| C09 | C07 | N01 | H013 | 2.3° | 0.1° |
| C09 | C07 | C08 | H081 | 2.7° | 0.3° |
| O03 | C09 | N02 | C10 | 174.0° | 175.0° |
| O03 | C09 | N02 | C11 | 8.2° | 4.7° |
| C09 | N02 | C10 | C11 | 167.6° | 179.8° |
| C09 | N02 | C10 | C14 | 171.6° | 180.0° |
| C09 | N02 | C11 | C12 | 1.7° | 0.0° |
| C09 | N02 | C11 | C13 | 179.7° | 180.0° |
| C09 | N02 | C10 | H101 | 69.4° | 61.1° |
| C09 | N02 | C10 | H102 | 52.7° | 61.1° |
| N9 | C8 | N7 | H82 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 1.0° | 0.1° |
| C8 | N9 | C4 | C5 | 0.5° | 0.0° |
| C8 | N9 | C4 | N3 | 178.2° | 179.9° |
| N7 | C8 | N9 | C4 | 0.3° | 0.0° |
| C8 | N7 | C5 | C4 | 1.2° | 0.0° |
| C8 | N7 | C5 | C6 | 179.2° | 180.0° |
| N9 | C4 | C5 | N7 | 1.1° | 0.0° |
| N9 | C4 | C5 | N3 | 177.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.4° | 180.0° |
| N9 | C4 | N3 | C3M | 0.1° | 0.0° |
| N9 | C4 | N3 | C2 | 179.8° | 180.0° |
| C4 | N9 | C8 | H82 | 179.7° | 179.9° |
| N7 | C5 | C4 | C6 | 178.3° | 180.0° |
| N7 | C5 | C4 | N3 | 179.0° | 180.0° |
| N7 | C5 | C6 | N6 | 1.9° | 0.0° |
| N7 | C5 | C6 | N1 | 179.5° | 180.0° |
| C5 | N7 | C8 | H82 | 179.0° | 180.0° |
| N02 | C10 | C14 | H101 | 119.0° | 118.9° |
| N02 | C10 | C14 | H102 | 118.9° | 118.8° |
| C10 | N02 | C11 | C12 | 169.1° | 179.8° |
| C10 | N02 | C11 | C13 | 12.4° | 0.2° |
| N02 | C10 | C14 | C3M | 93.0° | 118.8° |
| N02 | C10 | C14 | C13 | 20.3° | 0.1° |
| N02 | C10 | H101 | H102 | 123.0° | 122.2° |
| N02 | C10 | C14 | H141 | 139.8° | 118.9° |
| C11 | N02 | C10 | C14 | 20.7° | 0.2° |
| N02 | C11 | C12 | C13 | 178.4° | 180.0° |
| N02 | C11 | C12 | C15 | 178.8° | 180.0° |
| N02 | C11 | C13 | C14 | 2.1° | 0.1° |
| N02 | C11 | C13 | C17 | 179.2° | 180.0° |
| C11 | N02 | C10 | H101 | 98.2° | 119.1° |
| C11 | N02 | C10 | H102 | 139.7° | 118.6° |
| N02 | C11 | C12 | H121 | 1.2° | 0.0° |
| C10 | C14 | C13 | C11 | 14.5° | 0.0° |
| C10 | C14 | C3M | C13 | 111.9° | 115.1° |
| C10 | C14 | C3M | H141 | 127.3° | 122.4° |
| C10 | C14 | C13 | H141 | 119.0° | 118.9° |
| C10 | C14 | C3M | N3 | 84.7° | 66.4° |
| C10 | C14 | C13 | C17 | 166.9° | 179.9° |
| C10 | C14 | C3M | H3M2 | 35.3° | 173.6° |
| C10 | C14 | C3M | H3M1 | 155.3° | 53.6° |
| C14 | C10 | H101 | H102 | 123.0° | 122.2° |
| C5 | C4 | N3 | C3M | 177.6° | 180.0° |
| C5 | C4 | N3 | C2 | 2.6° | 0.0° |
| C4 | C5 | C6 | N6 | 179.8° | 180.0° |
| C4 | C5 | C6 | N1 | 1.6° | 0.1° |
| N3 | C4 | C5 | C6 | 2.6° | 0.1° |
| C4 | N3 | C3M | C14 | 107.3° | 90.0° |
| C4 | N3 | C3M | C2 | 179.7° | 180.0° |
| C4 | N3 | C2 | N1 | 1.9° | 0.0° |
| C4 | N3 | C2 | H21 | 178.1° | 180.0° |
| C4 | N3 | C3M | H3M2 | 12.7° | 30.0° |
| C4 | N3 | C3M | H3M1 | 132.7° | 150.0° |
| C11 | C12 | C15 | H121 | 180.0° | 180.0° |
| C12 | C11 | C13 | C14 | 176.6° | 179.9° |
| C12 | C11 | C13 | C17 | 2.1° | 0.0° |
| C11 | C12 | C15 | O | 179.9° | 180.0° |
| C11 | C12 | C15 | C16 | 2.9° | 0.1° |
| C13 | C11 | C12 | C15 | 2.8° | 0.1° |
| C11 | C13 | C14 | C3M | 106.3° | 118.8° |
| C11 | C13 | C14 | C17 | 178.6° | 179.9° |
| C11 | C13 | C17 | C16 | 1.6° | 0.1° |
| C11 | C13 | C17 | C19 | 179.5° | 180.0° |
| C13 | C11 | C12 | H121 | 177.2° | 180.0° |
| C11 | C13 | C14 | H141 | 133.5° | 118.9° |
| C5 | C6 | N6 | N1 | 178.6° | 180.0° |
| C5 | C6 | N1 | C2 | 0.8° | 0.0° |
| C5 | C6 | N6 | H63 | 178.6° | 0.0° |
| C5 | C6 | N6 | H62 | 58.6° | 180.0° |
| C12 | C15 | O | C16 | 177.3° | 179.9° |
| C12 | C15 | C16 | C17 | 2.4° | 0.0° |
| C12 | C15 | C16 | N03 | 179.0° | 179.9° |
| C12 | C15 | O | HO1 | 180.0° | 89.9° |
| C3M | C14 | C13 | H141 | 120.3° | 122.4° |
| C14 | C3M | N3 | H3M2 | 120.0° | 120.0° |
| C14 | C3M | N3 | H3M1 | 120.0° | 120.0° |
| C14 | C3M | N3 | C2 | 73.0° | 90.0° |
| C3M | C14 | C13 | C17 | 72.3° | 61.1° |
| C14 | C3M | H3M2 | H3M1 | 120.1° | 120.0° |
| C3M | C14 | C10 | H101 | 148.0° | 122.3° |
| C3M | C14 | C10 | H102 | 25.9° | 0.1° |
| C13 | C14 | C3M | N3 | 163.4° | 178.5° |
| C14 | C13 | C17 | C16 | 176.9° | 179.8° |
| C14 | C13 | C17 | C19 | 2.0° | 0.1° |
| C13 | C14 | C3M | H3M2 | 76.6° | 58.5° |
| C13 | C14 | C3M | H3M1 | 43.4° | 61.5° |
| C13 | C14 | C10 | H101 | 98.6° | 119.0° |
| C13 | C14 | C10 | H102 | 139.3° | 118.7° |
| C3M | N3 | C2 | N1 | 178.4° | 180.0° |
| C3M | N3 | C2 | H21 | 1.6° | 0.0° |
| N3 | C3M | H3M2 | H3M1 | 120.0° | 120.0° |
| N3 | C3M | C14 | H141 | 42.5° | 55.9° |
| N3 | C2 | N1 | C6 | 1.0° | 0.0° |
| N3 | C2 | N1 | H21 | 180.0° | 180.0° |
| C2 | N3 | C3M | H3M2 | 167.0° | 150.0° |
| C2 | N3 | C3M | H3M1 | 47.0° | 30.0° |
| C13 | C17 | C16 | C15 | 1.7° | 0.0° |
| C13 | C17 | C16 | C19 | 179.2° | 179.9° |
| C13 | C17 | C16 | N03 | 179.4° | 179.9° |
| C13 | C17 | C19 | C18 | 179.3° | 179.9° |
| C17 | C13 | C14 | H141 | 47.9° | 61.2° |
| C13 | C17 | C19 | H191 | 0.7° | 0.1° |
| N6 | C6 | N1 | C2 | 179.5° | 180.0° |
| C6 | N6 | H63 | H62 | 120.0° | 180.0° |
| C6 | N1 | C2 | H21 | 179.0° | 180.0° |
| N1 | C6 | N6 | H63 | 0.0° | 180.0° |
| N1 | C6 | N6 | H62 | 120.0° | 0.0° |
| O | C15 | C16 | C17 | 179.8° | 180.0° |
| O | C15 | C16 | N03 | 1.6° | 0.1° |
| O | C15 | C12 | H121 | 0.1° | 0.0° |
| C15 | C16 | C17 | N03 | 178.9° | 179.9° |
| C15 | C16 | C17 | C19 | 179.1° | 180.0° |
| C15 | C16 | N03 | C18 | 178.7° | 180.0° |
| C16 | C15 | C12 | H121 | 177.1° | 180.0° |
| C15 | C16 | N03 | H033 | 1.3° | 0.1° |
| C16 | C15 | O | HO1 | 2.7° | 90.0° |
| C16 | C17 | C19 | C18 | 0.2° | 0.0° |
| C17 | C16 | N03 | C18 | 0.0° | 0.1° |
| C16 | C17 | C19 | H191 | 179.7° | 180.0° |
| C17 | C16 | N03 | H033 | 180.0° | 180.0° |
| C19 | C17 | C16 | N03 | 0.2° | 0.0° |
| C17 | C19 | C18 | H191 | 180.0° | 180.0° |
| C17 | C19 | C18 | N03 | 0.3° | 0.1° |
| C17 | C19 | C18 | C20 | 177.7° | 180.0° |
| C16 | N03 | C18 | C19 | 0.2° | 0.1° |
| C16 | N03 | C18 | H033 | 180.0° | 179.9° |
| C16 | N03 | C18 | C20 | 178.3° | 179.9° |
| C19 | C18 | N03 | C20 | 178.4° | 180.0° |
| C19 | C18 | C20 | O04 | 162.6° | 0.1° |
| C19 | C18 | C20 | N04 | 14.4° | 180.0° |
| C19 | C18 | N03 | H033 | 179.8° | 180.0° |
| N03 | C18 | C20 | O04 | 15.3° | 179.9° |
| N03 | C18 | C20 | N04 | 167.6° | 0.0° |
| N03 | C18 | C19 | H191 | 179.7° | 179.9° |
| C18 | C20 | O04 | N04 | 176.8° | 179.9° |
| C18 | C20 | N04 | C21 | 14.4° | 5.8° |
| C18 | C20 | N04 | C23 | 162.2° | 174.6° |
| C20 | C18 | C19 | H191 | 2.3° | 0.1° |
| C20 | C18 | N03 | H033 | 1.7° | 0.0° |
| O04 | C20 | N04 | C21 | 168.8° | 174.3° |
| O04 | C20 | N04 | C23 | 14.5° | 5.3° |
| C20 | N04 | C21 | C23 | 177.1° | 179.7° |
| C20 | N04 | C21 | C22 | 148.3° | 180.0° |
| C20 | N04 | C23 | C24 | 160.4° | 179.9° |
| C20 | N04 | C23 | C26 | 20.7° | 0.1° |
| C20 | N04 | C21 | H211 | 93.0° | 61.2° |
| C20 | N04 | C21 | H212 | 29.6° | 61.0° |
| N04 | C21 | C22 | H211 | 118.7° | 118.8° |
| N04 | C21 | C22 | H212 | 118.7° | 118.9° |
| N04 | C21 | C22 | C24 | 32.4° | 0.1° |
| C21 | N04 | C23 | C24 | 22.4° | 0.5° |
| C21 | N04 | C23 | C26 | 156.5° | 179.8° |
| N04 | C21 | H211 | H212 | 123.6° | 122.2° |
| N04 | C21 | C22 | H221 | 151.0° | 118.8° |
| N04 | C21 | C22 | H222 | 86.2° | 118.8° |
| C22 | C21 | N04 | C23 | 34.5° | 0.3° |
| C21 | C22 | C24 | H221 | 118.6° | 118.8° |
| C21 | C22 | C24 | H222 | 118.6° | 118.8° |
| C21 | C22 | C24 | C23 | 20.9° | 0.2° |
| C21 | C22 | C24 | C25 | 157.5° | 180.0° |
| C22 | C21 | H211 | H212 | 123.7° | 122.3° |
| C21 | C22 | H221 | H222 | 124.0° | 122.4° |
| N04 | C23 | C24 | C22 | 0.2° | 0.4° |
| N04 | C23 | C24 | C26 | 179.0° | 179.8° |
| N04 | C23 | C26 | O47 | 1.3° | 0.1° |
| N04 | C23 | C24 | C25 | 178.7° | 179.7° |
| N04 | C23 | C26 | C27 | 178.2° | 180.0° |
| C23 | N04 | C21 | H211 | 84.2° | 119.2° |
| C23 | N04 | C21 | H212 | 153.3° | 118.6° |
| C22 | C24 | C23 | C25 | 178.5° | 179.8° |
| C22 | C24 | C23 | C26 | 178.8° | 179.8° |
| C22 | C24 | C25 | C29 | 0.8° | 0.0° |
| C22 | C24 | C25 | C28 | 178.5° | 180.0° |
| C24 | C22 | C21 | H211 | 86.3° | 118.9° |
| C24 | C22 | C21 | H212 | 151.1° | 118.8° |
| C24 | C22 | H221 | H222 | 123.9° | 122.4° |
| C24 | C23 | C26 | O47 | 180.0° | 179.8° |
| C24 | C23 | C26 | C27 | 0.6° | 0.2° |
| C23 | C24 | C25 | C29 | 179.0° | 179.7° |
| C23 | C24 | C25 | C28 | 0.3° | 0.3° |
| C23 | C24 | C22 | H221 | 139.5° | 119.0° |
| C23 | C24 | C22 | H222 | 97.7° | 118.5° |
| C23 | C26 | O47 | C27 | 179.4° | 179.9° |
| C26 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C26 | C27 | C28 | 1.0° | 0.8° |
| C23 | C26 | C27 | O48 | 180.0° | 179.9° |
| C23 | C26 | O47 | H471 | 22.4° | 90.1° |
| O47 | C26 | C27 | C28 | 179.6° | 179.3° |
| O47 | C26 | C27 | O48 | 0.5° | 0.0° |
| C24 | C25 | C29 | C28 | 179.4° | 180.0° |
| C24 | C25 | C28 | C27 | 0.7° | 0.8° |
| C24 | C25 | C29 | C30 | 179.9° | 180.0° |
| C24 | C25 | C28 | N | 179.9° | 180.0° |
| C25 | C24 | C22 | H221 | 38.8° | 61.2° |
| C25 | C24 | C22 | H222 | 83.9° | 61.2° |
| C24 | C25 | C29 | H292 | 0.1° | 0.0° |
| C26 | C27 | C28 | C25 | 1.1° | 1.1° |
| C26 | C27 | C28 | O48 | 179.0° | 179.2° |
| C26 | C27 | C28 | N | 179.8° | 180.0° |
| C26 | C27 | O48 | C49 | 97.3° | 90.0° |
| C27 | C26 | O47 | H471 | 158.2° | 90.0° |
| C29 | C25 | C28 | C27 | 178.8° | 179.2° |
| C25 | C29 | C30 | H292 | 180.0° | 180.0° |
| C29 | C25 | C28 | N | 0.5° | 0.0° |
| C25 | C29 | C30 | N | 0.7° | 0.0° |
| C25 | C29 | C30 | C31 | 178.3° | 180.0° |
| C25 | C28 | C27 | N | 179.1° | 178.9° |
| C25 | C28 | C27 | O48 | 179.9° | 179.6° |
| C28 | C25 | C29 | C30 | 0.8° | 0.0° |
| C25 | C28 | N | C30 | 0.1° | 0.0° |
| C28 | C25 | C29 | H292 | 179.2° | 180.0° |
| C25 | C28 | N | HN1 | 179.9° | 180.0° |
| C28 | C27 | O48 | C49 | 81.7° | 89.3° |
| C27 | C28 | N | C30 | 179.1° | 179.0° |
| C27 | C28 | N | HN1 | 0.9° | 1.0° |
| O48 | C27 | C28 | N | 0.8° | 0.7° |
| C27 | O48 | C49 | H492 | 180.0° | 180.0° |
| C27 | O48 | C49 | H493 | 60.0° | 60.0° |
| C27 | O48 | C49 | H491 | 60.0° | 60.0° |
| C29 | C30 | N | C28 | 0.4° | 0.0° |
| C29 | C30 | N | C31 | 178.0° | 180.0° |
| C29 | C30 | C31 | S | 18.7° | 180.0° |
| C29 | C30 | C31 | O05 | 165.5° | 0.0° |
| C29 | C30 | N | HN1 | 179.7° | 180.0° |
| C28 | N | C30 | HN1 | 180.0° | 180.0° |
| C28 | N | C30 | C31 | 178.4° | 180.0° |
| O48 | C49 | H492 | H493 | 120.0° | 120.1° |
| O48 | C49 | H492 | H491 | 120.0° | 120.0° |
| O48 | C49 | H493 | H491 | 120.0° | 120.0° |
| N | C30 | C31 | S | 158.7° | 0.0° |
| N | C30 | C31 | O05 | 17.0° | 179.9° |
| N | C30 | C29 | H292 | 179.3° | 180.0° |
| C30 | C31 | S | O05 | 175.7° | 180.0° |
| C30 | C31 | S | C32 | 130.9° | 180.0° |
| C31 | C30 | C29 | H292 | 1.7° | 0.0° |
| C31 | C30 | N | HN1 | 1.7° | 0.0° |
| C31 | S | C32 | H321 | 180.0° | 60.0° |
| C31 | S | C32 | H323 | 60.0° | 60.0° |
| C31 | S | C32 | H322 | 60.0° | 180.0° |
| C32 | S | C31 | O05 | 44.8° | 0.0° |
| S | C32 | H321 | H323 | 120.0° | 120.0° |
| S | C32 | H321 | H322 | 120.0° | 120.0° |
| S | C32 | H323 | H322 | 120.0° | 120.0° |
| H3M2 | C3M | C14 | H141 | 162.5° | 64.1° |
| H3M1 | C3M | C14 | H141 | 77.4° | 175.9° |
| H331 | C33 | H333 | H332 | 119.9° | 120.0° |
| H101 | C10 | C14 | H141 | 20.9° | 0.0° |
| H102 | C10 | C14 | H141 | 101.2° | 122.2° |
| H211 | C21 | C22 | H221 | 32.3° | 0.1° |
| H211 | C21 | C22 | H222 | 155.1° | 122.3° |
| H212 | C21 | C22 | H221 | 90.3° | 122.3° |
| H212 | C21 | C22 | H222 | 32.5° | 0.1° |
| H321 | C32 | H323 | H322 | 120.0° | 120.0° |
| H492 | C49 | H493 | H491 | 120.0° | 120.0° |
