TZ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | sing | 1.40Å | 1.38Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C18 | N3 | sing | 1.34Å | 1.42Å | Aromatic |
| N3 | C11 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | C20 | sing | 1.47Å | 1.50Å | |
| C11 | C12 | sing | 1.48Å | 1.51Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | doub | 1.40Å | 1.46Å | Aromatic |
| C10 | C4 | sing | 1.41Å | 1.46Å | Aromatic |
| C9 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | N1 | sing | 1.40Å | 1.38Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.51Å | 1.49Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C26 | C27 | doub | 1.35Å | 1.38Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.32Å | Aromatic |
| N4 | C28 | sing | 1.46Å | 1.45Å | |
| N5 | N6 | doub | 1.29Å | 1.30Å | Aromatic |
| N6 | C27 | sing | 1.34Å | 1.32Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C29 | N7 | sing | 1.47Å | 1.47Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| N7 | C30 | sing | 1.39Å | 1.38Å | |
| N7 | HN7 | sing | 1.01Å | 1.02Å | |
| C30 | C31 | doub | 1.39Å | 1.42Å | Aromatic |
| C30 | C39 | sing | 1.41Å | 1.42Å | Aromatic |
| C31 | C32 | sing | 1.51Å | 1.45Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C36 | doub | 1.53Å | 1.35Å | Aromatic |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.51Å | 1.44Å | Aromatic |
| C33 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C34 | C35 | doub | 1.53Å | 1.36Å | Aromatic |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.41Å | Aromatic |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| N8 | C37 | sing | 1.33Å | 1.35Å | Aromatic |
| C37 | C38 | sing | 1.41Å | 1.45Å | |
| C37 | C39 | doub | 1.42Å | 1.43Å | Aromatic |
| C38 | C42 | sing | 1.36Å | 1.37Å | |
| C38 | H381 | sing | 7.42Å | 1.12Å | |
| C38 | H382 | sing | 1.08Å | 1.11Å | |
| C39 | C40 | sing | 1.40Å | 1.45Å | |
| C40 | C41 | sing | 1.36Å | 1.37Å | |
| C40 | H401 | sing | 4.89Å | 1.12Å | |
| C40 | H402 | sing | 1.08Å | 1.11Å | |
| C41 | C42 | sing | 1.39Å | 1.42Å | |
| C41 | H411 | sing | 5.09Å | 1.12Å | |
| C41 | H412 | sing | 1.08Å | 1.11Å | |
| C42 | H421 | sing | 6.44Å | 1.11Å | |
| C42 | H422 | sing | 1.08Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | HN21 | 106.9° | 120.0° |
| C8 | N2 | HN22 | 124.5° | 120.0° |
| N2 | C8 | C7 | 124.5° | 119.7° |
| N2 | C8 | C19 | 120.5° | 119.7° |
| HN21 | N2 | HN22 | 106.9° | 120.0° |
| C7 | C8 | C19 | 115.0° | 120.6° |
| C8 | C7 | C6 | 120.6° | 120.6° |
| C8 | C7 | H7 | 121.2° | 119.7° |
| C8 | C19 | C18 | 128.0° | 119.8° |
| C8 | C19 | H19 | 114.3° | 120.0° |
| C6 | C7 | H7 | 118.2° | 119.7° |
| C7 | C6 | C5 | 125.3° | 120.0° |
| C7 | C6 | H6 | 113.9° | 120.0° |
| C5 | C6 | H6 | 120.8° | 119.9° |
| C6 | C5 | C18 | 115.6° | 120.1° |
| C6 | C5 | C4 | 122.7° | 121.2° |
| C18 | C5 | C4 | 118.3° | 118.7° |
| C5 | C18 | C19 | 115.2° | 118.9° |
| C5 | C18 | N3 | 119.1° | 121.1° |
| C5 | C4 | C10 | 119.1° | 117.7° |
| C5 | C4 | C3 | 124.8° | 122.3° |
| C18 | C19 | H19 | 117.8° | 120.2° |
| C19 | C18 | N3 | 122.1° | 120.0° |
| C18 | N3 | C11 | 123.6° | 123.4° |
| C18 | N3 | C20 | 118.9° | 118.4° |
| C11 | N3 | C20 | 117.4° | 118.3° |
| N3 | C11 | C12 | 121.4° | 119.7° |
| N3 | C11 | C10 | 119.7° | 120.7° |
| N3 | C20 | C21 | 118.8° | 109.4° |
| N3 | C20 | H201 | 108.8° | 109.5° |
| N3 | C20 | H202 | 108.8° | 109.5° |
| C12 | C11 | C10 | 118.9° | 119.6° |
| C11 | C12 | C13 | 121.5° | 120.1° |
| C11 | C12 | C17 | 121.0° | 120.1° |
| C11 | C10 | C9 | 121.3° | 121.9° |
| C11 | C10 | C4 | 119.9° | 118.6° |
| C13 | C12 | C17 | 117.4° | 119.8° |
| C12 | C13 | C14 | 120.7° | 119.9° |
| C12 | C13 | H13 | 119.9° | 120.1° |
| C12 | C17 | C16 | 122.7° | 119.8° |
| C12 | C17 | H17 | 119.6° | 120.1° |
| C14 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.3° |
| C14 | C15 | H15 | 119.8° | 119.9° |
| C16 | C15 | H15 | 119.8° | 119.8° |
| C15 | C16 | C17 | 118.5° | 120.2° |
| C15 | C16 | H16 | 121.1° | 119.9° |
| C17 | C16 | H16 | 120.5° | 119.9° |
| C16 | C17 | H17 | 117.8° | 120.1° |
| C9 | C10 | C4 | 117.9° | 119.5° |
| C10 | C9 | C1 | 125.7° | 119.4° |
| C10 | C9 | H9 | 119.7° | 120.3° |
| C10 | C4 | C3 | 114.8° | 120.0° |
| C1 | C9 | H9 | 114.6° | 120.3° |
| C9 | C1 | C2 | 115.1° | 120.7° |
| C9 | C1 | N1 | 121.4° | 119.7° |
| C4 | C3 | C2 | 125.0° | 119.7° |
| C4 | C3 | H3 | 120.3° | 120.1° |
| C2 | C3 | H3 | 114.7° | 120.1° |
| C3 | C2 | C1 | 121.6° | 120.8° |
| C3 | C2 | H2 | 117.2° | 119.6° |
| C1 | C2 | H2 | 121.2° | 119.6° |
| C2 | C1 | N1 | 123.5° | 119.6° |
| C1 | N1 | HN11 | 107.9° | 120.1° |
| C1 | N1 | HN12 | 121.5° | 119.9° |
| HN11 | N1 | HN12 | 107.9° | 120.0° |
| C21 | C20 | H201 | 108.9° | 109.4° |
| C21 | C20 | H202 | 108.8° | 109.4° |
| C20 | C21 | C22 | 115.3° | 109.5° |
| C20 | C21 | H211 | 110.1° | 109.5° |
| C20 | C21 | H212 | 110.1° | 109.5° |
| H201 | C20 | H202 | 101.2° | 109.5° |
| C22 | C21 | H211 | 110.1° | 109.5° |
| C22 | C21 | H212 | 110.1° | 109.4° |
| C21 | C22 | C23 | 111.7° | 109.5° |
| C21 | C22 | H221 | 111.4° | 109.5° |
| C21 | C22 | H222 | 111.4° | 109.4° |
| H211 | C21 | H212 | 100.1° | 109.5° |
| C23 | C22 | H221 | 111.4° | 109.5° |
| C23 | C22 | H222 | 111.4° | 109.5° |
| C22 | C23 | C24 | 114.8° | 109.5° |
| C22 | C23 | H231 | 110.3° | 109.4° |
| C22 | C23 | H232 | 110.3° | 109.5° |
| H221 | C22 | H222 | 99.0° | 109.4° |
| C24 | C23 | H231 | 110.3° | 109.5° |
| C24 | C23 | H232 | 110.3° | 109.5° |
| C23 | C24 | C25 | 106.7° | 109.5° |
| C23 | C24 | H241 | 113.2° | 109.5° |
| C23 | C24 | H242 | 113.2° | 109.4° |
| H231 | C23 | H232 | 100.0° | 109.5° |
| C25 | C24 | H241 | 113.2° | 109.5° |
| C25 | C24 | H242 | 113.2° | 109.5° |
| C24 | C25 | C26 | 120.2° | 109.5° |
| C24 | C25 | H251 | 108.4° | 109.4° |
| C24 | C25 | H252 | 108.4° | 109.4° |
| H241 | C24 | H242 | 97.2° | 109.5° |
| C26 | C25 | H251 | 108.4° | 109.5° |
| C26 | C25 | H252 | 108.3° | 109.5° |
| C25 | C26 | N4 | 135.4° | 126.9° |
| C25 | C26 | C27 | 127.9° | 126.9° |
| H251 | C25 | H252 | 101.6° | 109.5° |
| N4 | C26 | C27 | 96.6° | 106.2° |
| C26 | N4 | N5 | 112.1° | 108.2° |
| C26 | N4 | C28 | 123.4° | 125.9° |
| C26 | C27 | N6 | 119.0° | 106.5° |
| C26 | C27 | H27 | 122.6° | 126.8° |
| N5 | N4 | C28 | 124.5° | 125.8° |
| N4 | N5 | N6 | 112.4° | 110.2° |
| N4 | C28 | C29 | 110.7° | 109.4° |
| N4 | C28 | H281 | 111.8° | 109.5° |
| N4 | C28 | H282 | 111.8° | 109.5° |
| N5 | N6 | C27 | 100.0° | 108.9° |
| N6 | C27 | H27 | 118.4° | 126.7° |
| C29 | C28 | H281 | 111.7° | 109.5° |
| C29 | C28 | H282 | 111.7° | 109.5° |
| C28 | C29 | N7 | 111.5° | 109.5° |
| C28 | C29 | H291 | 111.5° | 109.5° |
| C28 | C29 | H292 | 111.5° | 109.5° |
| H281 | C28 | H282 | 98.6° | 109.5° |
| N7 | C29 | H291 | 111.5° | 109.4° |
| N7 | C29 | H292 | 111.5° | 109.5° |
| C29 | N7 | C30 | 120.4° | 106.7° |
| C29 | N7 | HN7 | 108.3° | 106.7° |
| H291 | C29 | H292 | 98.9° | 109.5° |
| C30 | N7 | HN7 | 108.3° | 106.7° |
| N7 | C30 | C31 | 125.3° | 120.8° |
| N7 | C30 | C39 | 116.2° | 120.8° |
| C31 | C30 | C39 | 118.4° | 118.4° |
| C30 | C31 | C32 | 125.9° | 117.5° |
| C30 | C31 | C33 | 118.5° | 119.7° |
| C30 | C39 | C37 | 118.5° | 118.6° |
| C30 | C39 | C40 | 127.0° | 121.7° |
| C32 | C31 | C33 | 115.5° | 122.8° |
| C31 | C32 | C36 | 124.7° | 110.6° |
| C31 | C32 | H32 | 121.5° | 109.2° |
| C31 | C33 | C34 | 118.3° | 122.1° |
| C31 | C33 | N8 | 122.5° | 121.0° |
| C36 | C32 | H32 | 113.8° | 109.3° |
| C32 | C36 | C35 | 119.0° | 108.3° |
| C32 | C36 | H36 | 118.5° | 109.7° |
| C34 | C33 | N8 | 119.1° | 117.0° |
| C33 | C34 | C35 | 123.4° | 110.7° |
| C33 | C34 | H34 | 121.4° | 109.2° |
| C33 | N8 | C37 | 120.2° | 122.6° |
| C35 | C34 | H34 | 115.1° | 109.2° |
| C34 | C35 | C36 | 119.1° | 108.4° |
| C34 | C35 | H35 | 118.6° | 109.7° |
| C36 | C35 | H35 | 122.4° | 109.6° |
| C35 | C36 | H36 | 122.6° | 109.7° |
| N8 | C37 | C38 | 119.1° | 121.3° |
| N8 | C37 | C39 | 121.7° | 119.7° |
| C38 | C37 | C39 | 118.7° | 119.0° |
| C37 | C38 | C42 | 123.0° | 119.8° |
| C37 | C38 | H381 | 107.4° | 80.0° |
| C37 | C38 | H382 | 107.4° | 120.1° |
| C37 | C39 | C40 | 113.9° | 119.7° |
| C42 | C38 | H381 | 107.4° | 40.0° |
| C42 | C38 | H382 | 107.4° | 120.2° |
| C38 | C42 | C41 | 111.4° | 121.1° |
| C38 | C42 | H421 | 111.5° | 132.2° |
| C38 | C42 | H422 | 111.5° | 119.5° |
| H381 | C38 | H382 | 102.4° | 159.5° |
| C39 | C40 | C41 | 122.7° | 119.6° |
| C39 | C40 | H401 | 107.5° | 148.8° |
| C39 | C40 | H402 | 107.5° | 120.1° |
| C41 | C40 | H401 | 107.5° | 90.8° |
| C41 | C40 | H402 | 107.5° | 120.2° |
| C40 | C41 | C42 | 120.5° | 120.8° |
| C40 | C41 | H411 | 108.3° | 73.7° |
| C40 | C41 | H412 | 108.3° | 119.6° |
| H401 | C40 | H402 | 102.2° | 30.2° |
| C42 | C41 | H411 | 108.3° | 164.2° |
| C42 | C41 | H412 | 108.2° | 119.6° |
| C41 | C42 | H421 | 111.5° | 12.4° |
| C41 | C42 | H422 | 111.5° | 119.5° |
| H411 | C41 | H412 | 101.7° | 46.4° |
| H421 | C42 | H422 | 98.9° | 108.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N2 | HN21 | HN22 | 135.3° | 180.0° |
| N2 | C8 | C7 | C19 | 179.2° | 179.9° |
| N2 | C8 | C7 | C6 | 179.9° | 179.9° |
| N2 | C8 | C7 | H7 | 0.1° | 0.1° |
| N2 | C8 | C19 | C18 | 177.2° | 180.0° |
| N2 | C8 | C19 | H19 | 2.8° | 0.0° |
| HN21 | N2 | C8 | C7 | 54.8° | 0.1° |
| HN21 | N2 | C8 | C19 | 124.4° | 180.0° |
| HN22 | N2 | C8 | C7 | 180.0° | 180.0° |
| HN22 | N2 | C8 | C19 | 0.9° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.9° | 0.1° |
| C8 | C7 | C6 | H6 | 179.1° | 179.9° |
| C7 | C8 | C19 | C18 | 2.0° | 0.1° |
| C7 | C8 | C19 | H19 | 178.0° | 180.0° |
| C19 | C8 | C7 | C6 | 0.9° | 0.1° |
| C19 | C8 | C7 | H7 | 179.1° | 180.0° |
| C8 | C19 | C18 | C5 | 6.1° | 0.0° |
| C8 | C19 | C18 | H19 | 180.0° | 180.0° |
| C8 | C19 | C18 | N3 | 164.4° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C18 | 5.1° | 0.1° |
| C7 | C6 | C5 | C4 | 153.7° | 179.9° |
| H7 | C7 | C6 | C5 | 179.2° | 180.0° |
| H7 | C7 | C6 | H6 | 0.8° | 0.1° |
| C6 | C5 | C18 | C4 | 159.8° | 180.0° |
| C6 | C5 | C18 | C19 | 7.0° | 0.0° |
| C6 | C5 | C18 | N3 | 166.0° | 180.0° |
| C6 | C5 | C4 | C10 | 160.7° | 180.0° |
| C6 | C5 | C4 | C3 | 32.9° | 0.1° |
| H6 | C6 | C5 | C18 | 174.9° | 180.0° |
| H6 | C6 | C5 | C4 | 26.3° | 0.0° |
| C5 | C18 | C19 | N3 | 158.3° | 180.0° |
| C5 | C18 | C19 | H19 | 173.9° | 180.0° |
| C5 | C18 | N3 | C11 | 5.9° | 0.0° |
| C5 | C18 | N3 | C20 | 176.3° | 180.0° |
| C18 | C5 | C4 | C10 | 2.5° | 0.0° |
| C18 | C5 | C4 | C3 | 168.8° | 180.0° |
| C4 | C5 | C18 | C19 | 152.7° | 180.0° |
| C4 | C5 | C18 | N3 | 6.2° | 0.0° |
| C5 | C4 | C10 | C11 | 2.0° | 0.0° |
| C5 | C4 | C10 | C9 | 170.5° | 179.7° |
| C5 | C4 | C10 | C3 | 167.7° | 179.9° |
| C5 | C4 | C3 | C2 | 168.7° | 180.0° |
| C5 | C4 | C3 | H3 | 11.2° | 0.1° |
| C19 | C18 | N3 | C11 | 151.5° | 180.0° |
| C19 | C18 | N3 | C20 | 26.3° | 0.0° |
| H19 | C19 | C18 | N3 | 15.6° | 0.0° |
| C18 | N3 | C11 | C20 | 177.9° | 179.9° |
| C18 | N3 | C11 | C12 | 177.1° | 180.0° |
| C18 | N3 | C11 | C10 | 1.4° | 0.0° |
| C18 | N3 | C20 | C21 | 88.9° | 86.5° |
| C18 | N3 | C20 | H201 | 145.8° | 33.5° |
| C18 | N3 | C20 | H202 | 36.3° | 153.6° |
| N3 | C11 | C12 | C10 | 178.5° | 180.0° |
| N3 | C11 | C12 | C13 | 95.6° | 59.0° |
| N3 | C11 | C12 | C17 | 85.0° | 121.3° |
| N3 | C11 | C10 | C9 | 170.8° | 179.7° |
| N3 | C11 | C10 | C4 | 2.6° | 0.0° |
| C11 | N3 | C20 | C21 | 89.1° | 93.6° |
| C11 | N3 | C20 | H201 | 36.2° | 146.5° |
| C11 | N3 | C20 | H202 | 145.7° | 26.4° |
| C20 | N3 | C11 | C12 | 0.7° | 0.0° |
| C20 | N3 | C11 | C10 | 179.2° | 179.9° |
| N3 | C20 | C21 | H201 | 125.3° | 120.0° |
| N3 | C20 | C21 | H202 | 125.2° | 120.0° |
| N3 | C20 | H201 | H202 | 114.5° | 120.1° |
| N3 | C20 | C21 | C22 | 174.4° | 180.0° |
| N3 | C20 | C21 | H211 | 60.4° | 60.0° |
| N3 | C20 | C21 | H212 | 49.1° | 60.0° |
| C11 | C12 | C13 | C17 | 179.4° | 179.7° |
| C11 | C12 | C13 | C14 | 179.0° | 180.0° |
| C11 | C12 | C13 | H13 | 1.0° | 0.0° |
| C11 | C12 | C17 | C16 | 179.3° | 179.7° |
| C11 | C12 | C17 | H17 | 0.7° | 0.3° |
| C12 | C11 | C10 | C9 | 10.7° | 0.2° |
| C12 | C11 | C10 | C4 | 178.8° | 180.0° |
| C10 | C11 | C12 | C13 | 85.9° | 121.0° |
| C10 | C11 | C12 | C17 | 93.5° | 58.8° |
| C11 | C10 | C9 | C4 | 168.4° | 179.8° |
| C11 | C10 | C9 | C1 | 165.5° | 179.7° |
| C11 | C10 | C9 | H9 | 14.5° | 0.0° |
| C11 | C10 | C4 | C3 | 165.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.6° |
| C13 | C12 | C17 | H17 | 179.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.4° | 0.2° |
| C17 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C17 | C16 | C15 | 0.0° | 0.7° |
| C12 | C17 | C16 | H17 | 180.0° | 179.4° |
| C12 | C17 | C16 | H16 | 180.0° | 179.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H15 | 179.6° | 179.9° |
| H13 | C13 | C14 | C15 | 179.5° | 180.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.4° |
| C14 | C15 | C16 | H16 | 179.8° | 179.9° |
| H14 | C14 | C15 | C16 | 179.6° | 179.9° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 179.7° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.3° |
| C10 | C9 | C1 | H9 | 180.0° | 179.7° |
| C9 | C10 | C4 | C3 | 2.8° | 0.2° |
| C10 | C9 | C1 | C2 | 1.5° | 0.6° |
| C10 | C9 | C1 | N1 | 178.7° | 179.7° |
| C4 | C10 | C9 | C1 | 2.9° | 0.5° |
| C4 | C10 | C9 | H9 | 177.1° | 179.8° |
| C10 | C4 | C3 | C2 | 1.9° | 0.0° |
| C10 | C4 | C3 | H3 | 178.1° | 180.0° |
| C9 | C1 | C2 | C3 | 0.3° | 0.3° |
| C9 | C1 | C2 | N1 | 179.8° | 179.7° |
| C9 | C1 | C2 | H2 | 179.7° | 179.7° |
| C9 | C1 | N1 | HN11 | 54.8° | 179.7° |
| C9 | C1 | N1 | HN12 | 180.0° | 0.5° |
| H9 | C9 | C1 | C2 | 178.5° | 179.7° |
| H9 | C9 | C1 | N1 | 1.3° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 180.0° | 179.9° |
| H3 | C3 | C2 | C1 | 179.4° | 179.9° |
| H3 | C3 | C2 | H2 | 0.6° | 0.0° |
| C2 | C1 | N1 | HN11 | 125.5° | 0.0° |
| C2 | C1 | N1 | HN12 | 0.3° | 179.8° |
| H2 | C2 | C1 | N1 | 0.1° | 0.0° |
| C1 | N1 | HN11 | HN12 | 132.9° | 179.8° |
| C21 | C20 | H201 | H202 | 114.6° | 120.0° |
| C20 | C21 | C22 | H211 | 125.3° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 115.9° | 120.0° |
| C20 | C21 | C22 | C23 | 38.8° | 180.0° |
| C20 | C21 | C22 | H221 | 164.1° | 60.0° |
| C20 | C21 | C22 | H222 | 86.4° | 60.0° |
| H201 | C20 | C21 | C22 | 49.1° | 60.0° |
| H201 | C20 | C21 | H211 | 174.4° | 180.0° |
| H201 | C20 | C21 | H212 | 76.2° | 60.0° |
| H202 | C20 | C21 | C22 | 60.4° | 60.0° |
| H202 | C20 | C21 | H211 | 64.9° | 60.0° |
| H202 | C20 | C21 | H212 | 174.3° | 180.0° |
| C22 | C21 | H211 | H212 | 115.9° | 119.9° |
| C21 | C22 | C23 | H221 | 125.3° | 120.0° |
| C21 | C22 | C23 | H222 | 125.2° | 120.0° |
| C21 | C22 | H221 | H222 | 117.2° | 119.9° |
| C21 | C22 | C23 | C24 | 169.3° | 180.0° |
| C21 | C22 | C23 | H231 | 65.4° | 60.0° |
| C21 | C22 | C23 | H232 | 44.1° | 60.0° |
| H211 | C21 | C22 | C23 | 86.5° | 60.0° |
| H211 | C21 | C22 | H221 | 38.8° | 180.0° |
| H211 | C21 | C22 | H222 | 148.3° | 60.1° |
| H212 | C21 | C22 | C23 | 164.1° | 60.0° |
| H212 | C21 | C22 | H221 | 70.6° | 60.0° |
| H212 | C21 | C22 | H222 | 38.9° | 179.9° |
| C23 | C22 | H221 | H222 | 117.3° | 120.0° |
| C22 | C23 | C24 | H231 | 125.3° | 120.0° |
| C22 | C23 | C24 | H232 | 125.3° | 120.0° |
| C22 | C23 | H231 | H232 | 116.1° | 120.0° |
| C22 | C23 | C24 | C25 | 161.8° | 180.0° |
| C22 | C23 | C24 | H241 | 72.9° | 60.0° |
| C22 | C23 | C24 | H242 | 36.6° | 60.0° |
| H221 | C22 | C23 | C24 | 44.1° | 60.0° |
| H221 | C22 | C23 | H231 | 169.3° | 180.0° |
| H221 | C22 | C23 | H232 | 81.2° | 60.0° |
| H222 | C22 | C23 | C24 | 65.4° | 60.0° |
| H222 | C22 | C23 | H231 | 59.8° | 60.0° |
| H222 | C22 | C23 | H232 | 169.3° | 180.0° |
| C24 | C23 | H231 | H232 | 116.1° | 120.0° |
| C23 | C24 | C25 | H241 | 125.3° | 120.0° |
| C23 | C24 | C25 | H242 | 125.3° | 119.9° |
| C23 | C24 | H241 | H242 | 119.2° | 120.0° |
| C23 | C24 | C25 | C26 | 109.1° | 180.0° |
| C23 | C24 | C25 | H251 | 125.6° | 60.0° |
| C23 | C24 | C25 | H252 | 16.1° | 60.0° |
| H231 | C23 | C24 | C25 | 36.6° | 60.0° |
| H231 | C23 | C24 | H241 | 161.8° | 180.0° |
| H231 | C23 | C24 | H242 | 88.7° | 60.0° |
| H232 | C23 | C24 | C25 | 72.9° | 60.0° |
| H232 | C23 | C24 | H241 | 52.4° | 60.0° |
| H232 | C23 | C24 | H242 | 161.8° | 180.0° |
| C25 | C24 | H241 | H242 | 119.2° | 120.0° |
| C24 | C25 | C26 | H251 | 125.3° | 120.0° |
| C24 | C25 | C26 | H252 | 125.2° | 120.0° |
| C24 | C25 | H251 | H252 | 114.0° | 120.0° |
| C24 | C25 | C26 | N4 | 141.1° | 95.3° |
| C24 | C25 | C26 | C27 | 43.6° | 85.0° |
| H241 | C24 | C25 | C26 | 16.1° | 60.0° |
| H241 | C24 | C25 | H251 | 109.2° | 180.0° |
| H241 | C24 | C25 | H252 | 141.4° | 60.0° |
| H242 | C24 | C25 | C26 | 125.6° | 60.1° |
| H242 | C24 | C25 | H251 | 0.3° | 60.0° |
| H242 | C24 | C25 | H252 | 109.2° | 180.0° |
| C26 | C25 | H251 | H252 | 114.0° | 120.0° |
| C25 | C26 | N4 | C27 | 176.2° | 179.7° |
| C25 | C26 | N4 | N5 | 176.9° | 179.9° |
| C25 | C26 | N4 | C28 | 2.2° | 0.3° |
| C25 | C26 | C27 | N6 | 177.5° | 180.0° |
| C25 | C26 | C27 | H27 | 2.5° | 0.1° |
| H251 | C25 | C26 | N4 | 93.6° | 144.7° |
| H251 | C25 | C26 | C27 | 81.7° | 34.9° |
| H252 | C25 | C26 | N4 | 15.9° | 24.7° |
| H252 | C25 | C26 | C27 | 168.9° | 155.0° |
| C26 | N4 | N5 | C28 | 179.0° | 179.6° |
| C26 | N4 | N5 | N6 | 0.3° | 0.4° |
| N4 | C26 | C27 | N6 | 0.9° | 0.2° |
| N4 | C26 | C27 | H27 | 179.2° | 179.8° |
| C26 | N4 | C28 | C29 | 84.5° | 90.5° |
| C26 | N4 | C28 | H281 | 40.7° | 29.5° |
| C26 | N4 | C28 | H282 | 150.2° | 149.5° |
| C27 | C26 | N4 | N5 | 0.6° | 0.4° |
| C27 | C26 | N4 | C28 | 178.4° | 180.0° |
| C26 | C27 | N6 | N5 | 0.7° | 0.0° |
| C26 | C27 | N6 | H27 | 180.0° | 179.9° |
| N4 | N5 | N6 | C27 | 0.3° | 0.2° |
| N5 | N4 | C28 | C29 | 94.4° | 90.0° |
| N5 | N4 | C28 | H281 | 140.4° | 150.0° |
| N5 | N4 | C28 | H282 | 30.9° | 30.0° |
| C28 | N4 | N5 | N6 | 178.7° | 180.0° |
| N4 | C28 | C29 | H281 | 125.3° | 120.0° |
| N4 | C28 | C29 | H282 | 125.3° | 120.0° |
| N4 | C28 | H281 | H282 | 117.7° | 120.0° |
| N4 | C28 | C29 | N7 | 76.7° | 180.0° |
| N4 | C28 | C29 | H291 | 48.5° | 60.0° |
| N4 | C28 | C29 | H292 | 158.0° | 60.0° |
| N5 | N6 | C27 | H27 | 179.3° | 180.0° |
| C29 | C28 | H281 | H282 | 117.6° | 120.0° |
| C28 | C29 | N7 | H291 | 125.3° | 120.0° |
| C28 | C29 | N7 | H292 | 125.3° | 120.0° |
| C28 | C29 | H291 | H292 | 117.4° | 120.0° |
| C28 | C29 | N7 | C30 | 112.8° | 178.0° |
| C28 | C29 | N7 | HN7 | 121.9° | 64.3° |
| H281 | C28 | C29 | N7 | 158.0° | 60.0° |
| H281 | C28 | C29 | H291 | 76.7° | 180.0° |
| H281 | C28 | C29 | H292 | 32.7° | 60.0° |
| H282 | C28 | C29 | N7 | 48.5° | 60.0° |
| H282 | C28 | C29 | H291 | 173.8° | 60.0° |
| H282 | C28 | C29 | H292 | 76.7° | 180.0° |
| N7 | C29 | H291 | H292 | 117.3° | 120.0° |
| C29 | N7 | C30 | HN7 | 125.2° | 113.8° |
| C29 | N7 | C30 | C31 | 48.8° | 96.2° |
| C29 | N7 | C30 | C39 | 132.3° | 83.5° |
| H291 | C29 | N7 | C30 | 12.4° | 62.0° |
| H291 | C29 | N7 | HN7 | 112.8° | 175.7° |
| H292 | C29 | N7 | C30 | 121.9° | 58.0° |
| H292 | C29 | N7 | HN7 | 3.3° | 55.8° |
| N7 | C30 | C31 | C39 | 178.9° | 179.6° |
| N7 | C30 | C31 | C32 | 5.4° | 0.4° |
| N7 | C30 | C31 | C33 | 178.6° | 180.0° |
| N7 | C30 | C39 | C37 | 177.3° | 179.7° |
| N7 | C30 | C39 | C40 | 11.7° | 0.6° |
| HN7 | N7 | C30 | C31 | 76.4° | 150.0° |
| HN7 | N7 | C30 | C39 | 102.5° | 30.3° |
| C30 | C31 | C32 | C33 | 176.1° | 179.7° |
| C30 | C31 | C32 | C36 | 178.2° | 162.8° |
| C30 | C31 | C32 | H32 | 1.8° | 42.5° |
| C30 | C31 | C33 | C34 | 178.5° | 179.7° |
| C30 | C31 | C33 | N8 | 1.8° | 0.1° |
| C31 | C30 | C39 | C37 | 3.7° | 0.7° |
| C31 | C30 | C39 | C40 | 167.4° | 179.8° |
| C39 | C30 | C31 | C32 | 173.5° | 180.0° |
| C39 | C30 | C31 | C33 | 2.5° | 0.3° |
| C30 | C39 | C37 | N8 | 4.3° | 0.7° |
| C30 | C39 | C37 | C38 | 176.2° | 179.7° |
| C30 | C39 | C37 | C40 | 172.2° | 179.1° |
| C30 | C39 | C40 | C41 | 174.7° | 179.6° |
| C30 | C39 | C40 | H401 | 49.4° | 14.1° |
| C30 | C39 | C40 | H402 | 60.0° | 0.6° |
| C31 | C32 | C36 | H32 | 180.0° | 120.2° |
| C32 | C31 | C33 | C34 | 2.1° | 0.6° |
| C32 | C31 | C33 | N8 | 174.7° | 179.6° |
| C31 | C32 | C36 | C35 | 1.1° | 51.0° |
| C31 | C32 | C36 | H36 | 178.9° | 68.7° |
| C33 | C31 | C32 | C36 | 2.1° | 17.5° |
| C33 | C31 | C32 | H32 | 178.0° | 137.8° |
| C31 | C33 | C34 | N8 | 176.9° | 179.8° |
| C31 | C33 | C34 | C35 | 1.4° | 17.9° |
| C31 | C33 | C34 | H34 | 178.6° | 102.4° |
| C31 | C33 | N8 | C37 | 2.3° | 0.1° |
| C32 | C36 | C35 | C34 | 0.2° | 70.1° |
| C32 | C36 | C35 | H36 | 180.0° | 119.7° |
| C32 | C36 | C35 | H35 | 179.8° | 170.1° |
| H32 | C32 | C36 | C35 | 178.9° | 171.2° |
| H32 | C32 | C36 | H36 | 1.1° | 51.5° |
| C33 | C34 | C35 | H34 | 180.0° | 120.3° |
| C33 | C34 | C35 | C36 | 0.4° | 51.5° |
| C33 | C34 | C35 | H35 | 179.6° | 171.2° |
| C34 | C33 | N8 | C37 | 179.0° | 179.7° |
| N8 | C33 | C34 | C35 | 175.5° | 162.2° |
| N8 | C33 | C34 | H34 | 4.5° | 77.5° |
| C33 | N8 | C37 | C38 | 175.5° | 179.9° |
| C33 | N8 | C37 | C39 | 3.6° | 0.3° |
| C34 | C35 | C36 | H35 | 180.0° | 119.7° |
| C34 | C35 | C36 | H36 | 179.8° | 49.5° |
| H34 | C34 | C35 | C36 | 179.7° | 68.8° |
| H34 | C34 | C35 | H35 | 0.4° | 50.9° |
| H35 | C35 | C36 | H36 | 0.2° | 70.2° |
| N8 | C37 | C38 | C39 | 172.1° | 179.7° |
| N8 | C37 | C38 | C42 | 171.6° | 179.9° |
| N8 | C37 | C38 | H381 | 46.3° | 175.4° |
| N8 | C37 | C38 | H382 | 63.1° | 0.1° |
| N8 | C37 | C39 | C40 | 167.9° | 179.8° |
| C37 | C38 | C42 | H381 | 125.3° | 7.0° |
| C37 | C38 | C42 | H382 | 125.3° | 179.9° |
| C37 | C38 | H381 | H382 | 112.9° | 168.9° |
| C38 | C37 | C39 | C40 | 4.0° | 0.5° |
| C37 | C38 | C42 | C41 | 34.3° | 0.1° |
| C37 | C38 | C42 | H421 | 90.9° | 7.0° |
| C37 | C38 | C42 | H422 | 159.6° | 180.0° |
| C39 | C37 | C38 | C42 | 16.3° | 0.3° |
| C39 | C37 | C38 | H381 | 141.5° | 4.3° |
| C39 | C37 | C38 | H382 | 109.0° | 179.8° |
| C37 | C39 | C40 | C41 | 3.3° | 0.5° |
| C37 | C39 | C40 | H401 | 122.0° | 166.8° |
| C37 | C39 | C40 | H402 | 128.6° | 179.7° |
| C42 | C38 | H381 | H382 | 112.9° | 17.3° |
| C38 | C42 | C41 | C40 | 34.3° | 0.1° |
| C38 | C42 | C41 | H421 | 125.3° | 155.4° |
| C38 | C42 | C41 | H422 | 125.3° | 179.9° |
| C38 | C42 | C41 | H411 | 90.9° | 155.4° |
| C38 | C42 | C41 | H412 | 159.6° | 180.0° |
| C38 | C42 | H421 | H422 | 117.4° | 173.6° |
| H381 | C38 | C42 | C41 | 159.6° | 6.9° |
| H381 | C38 | C42 | H421 | 34.4° | NaN° |
| H381 | C38 | C42 | H422 | 75.1° | 173.0° |
| H382 | C38 | C42 | C41 | 90.9° | 180.0° |
| H382 | C38 | C42 | H421 | 143.8° | 173.1° |
| H382 | C38 | C42 | H422 | 34.4° | 0.1° |
| C39 | C40 | C41 | H401 | 125.3° | 172.9° |
| C39 | C40 | C41 | H402 | 125.3° | 179.8° |
| C39 | C40 | H401 | H402 | 113.0° | 23.7° |
| C39 | C40 | C41 | C42 | 16.8° | 0.3° |
| C39 | C40 | C41 | H411 | 108.4° | 172.9° |
| C39 | C40 | C41 | H412 | 142.1° | 179.8° |
| C41 | C40 | H401 | H402 | 113.0° | 168.2° |
| C40 | C41 | C42 | H411 | 125.3° | 155.4° |
| C40 | C41 | C42 | H412 | 125.3° | 179.9° |
| C40 | C41 | H411 | H412 | 113.9° | 171.8° |
| C40 | C41 | C42 | H421 | 91.0° | 155.4° |
| C40 | C41 | C42 | H422 | 159.6° | 180.0° |
| H401 | C40 | C41 | C42 | 142.1° | 173.2° |
| H401 | C40 | C41 | H411 | 16.8° | 0.0° |
| H401 | C40 | C41 | H412 | 92.6° | 6.8° |
| H402 | C40 | C41 | C42 | 108.5° | 179.9° |
| H402 | C40 | C41 | H411 | 126.3° | 6.8° |
| H402 | C40 | C41 | H412 | 16.8° | 0.0° |
| C42 | C41 | H411 | H412 | 113.9° | 30.0° |
| C41 | C42 | H421 | H422 | 117.4° | 157.6° |
| H411 | C41 | C42 | H421 | 143.8° | 0.0° |
| H411 | C41 | C42 | H422 | 34.3° | 24.5° |
| H412 | C41 | C42 | H421 | 34.3° | 24.6° |
| H412 | C41 | C42 | H422 | 75.1° | 0.1° |
