PI7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12A | sing | 1.09Å | 1.11Å | |
| C1 | H13A | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H21A | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | O4 | doub | 1.21Å | 1.23Å | |
| C3 | N5 | sing | 1.35Å | 1.33Å | |
| N5 | C6 | sing | 1.46Å | 1.48Å | |
| N5 | H5 | sing | 0.97Å | 1.02Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C9 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C7 | O8 | doub | 1.21Å | 1.24Å | |
| C7 | N12 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C21 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | O24 | sing | 1.36Å | 1.38Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | O23 | sing | 1.43Å | 1.43Å | |
| C21 | H21 | sing | 1.09Å | 1.11Å | |
| C22 | N25 | sing | 1.47Å | 1.48Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| N25 | C26 | sing | 1.47Å | 1.49Å | |
| N25 | H25 | sing | 1.01Å | 1.02Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C36 | sing | 1.51Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.11Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | doub | 1.39Å | 1.38Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | O34 | sing | 1.36Å | 1.38Å | |
| O34 | C35 | sing | 1.43Å | 1.42Å | |
| C35 | C48 | sing | 1.53Å | 1.53Å | |
| C35 | H351 | sing | 1.09Å | 1.11Å | |
| C35 | H352 | sing | 1.09Å | 1.11Å | |
| C36 | O37 | doub | 1.21Å | 1.23Å | |
| C36 | N38 | sing | 1.36Å | 1.33Å | |
| N38 | C39 | sing | 1.48Å | 1.47Å | |
| N38 | H38 | sing | 0.97Å | 1.02Å | |
| C39 | C40 | sing | 1.51Å | 1.53Å | |
| C39 | C42 | sing | 1.53Å | 1.55Å | |
| C39 | H39 | sing | 1.09Å | 1.12Å | |
| C40 | O41 | doub | 1.21Å | 1.24Å | |
| C40 | N46 | sing | 1.36Å | 1.33Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H42 | sing | 1.09Å | 1.11Å | |
| C43 | C45 | sing | 1.53Å | 1.50Å | |
| C43 | H431 | sing | 1.09Å | 1.12Å | |
| C43 | H432 | sing | 1.09Å | 1.12Å | |
| C44 | H441 | sing | 1.09Å | 1.11Å | |
| C44 | H442 | sing | 1.09Å | 1.11Å | |
| C44 | H443 | sing | 1.09Å | 1.12Å | |
| C45 | H451 | sing | 1.09Å | 1.12Å | |
| C45 | H452 | sing | 1.09Å | 1.11Å | |
| C45 | H453 | sing | 1.09Å | 1.11Å | |
| N46 | C47 | sing | 1.48Å | 1.45Å | |
| N46 | H46 | sing | 0.97Å | 1.02Å | |
| C47 | C48 | sing | 1.53Å | 1.53Å | |
| C47 | H471 | sing | 1.09Å | 1.11Å | |
| C47 | H472 | sing | 1.09Å | 1.11Å | |
| C48 | H481 | sing | 1.09Å | 1.11Å | |
| C48 | H482 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 111.2° | 109.5° |
| C2 | C1 | H12A | 111.6° | 109.5° |
| C2 | C1 | H13A | 111.5° | 109.6° |
| C1 | C2 | C3 | 111.2° | 109.5° |
| C1 | C2 | H21A | 111.6° | 109.5° |
| C1 | C2 | H22 | 111.5° | 109.4° |
| H11 | C1 | H12A | 111.6° | 109.5° |
| H11 | C1 | H13A | 111.5° | 109.4° |
| H12A | C1 | H13A | 98.9° | 109.4° |
| C3 | C2 | H21A | 111.6° | 109.5° |
| C3 | C2 | H22 | 111.5° | 109.5° |
| C2 | C3 | O4 | 120.7° | 120.0° |
| C2 | C3 | N5 | 116.4° | 119.9° |
| H21A | C2 | H22 | 98.8° | 109.4° |
| O4 | C3 | N5 | 122.9° | 120.0° |
| C3 | N5 | C6 | 122.2° | 120.0° |
| C3 | N5 | H5 | 113.5° | 120.1° |
| C6 | N5 | H5 | 124.3° | 120.0° |
| N5 | C6 | C7 | 115.1° | 109.5° |
| N5 | C6 | C9 | 110.4° | 109.5° |
| N5 | C6 | H6 | 105.0° | 109.5° |
| C7 | C6 | C9 | 109.9° | 109.5° |
| C7 | C6 | H6 | 105.5° | 109.5° |
| C6 | C7 | O8 | 121.2° | 120.0° |
| C6 | C7 | N12 | 116.0° | 120.1° |
| C9 | C6 | H6 | 110.7° | 109.4° |
| C6 | C9 | C10 | 110.8° | 109.5° |
| C6 | C9 | C11 | 109.8° | 109.5° |
| C6 | C9 | H9 | 108.7° | 109.5° |
| O8 | C7 | N12 | 122.8° | 120.0° |
| C7 | N12 | C13 | 121.6° | 120.1° |
| C7 | N12 | H12 | 113.9° | 120.0° |
| C10 | C9 | C11 | 110.4° | 109.5° |
| C10 | C9 | H9 | 108.1° | 109.4° |
| C9 | C10 | H101 | 110.7° | 109.5° |
| C9 | C10 | H102 | 111.7° | 109.4° |
| C9 | C10 | H103 | 111.8° | 109.4° |
| C11 | C9 | H9 | 109.0° | 109.4° |
| C9 | C11 | H111 | 109.7° | 109.5° |
| C9 | C11 | H112 | 112.1° | 109.5° |
| C9 | C11 | H113 | 112.1° | 109.5° |
| H101 | C10 | H102 | 111.8° | 109.5° |
| H101 | C10 | H103 | 111.7° | 109.5° |
| H102 | C10 | H103 | 98.7° | 109.5° |
| H111 | C11 | H112 | 112.1° | 109.5° |
| H111 | C11 | H113 | 112.0° | 109.5° |
| H112 | C11 | H113 | 98.4° | 109.5° |
| C13 | N12 | H12 | 124.4° | 119.9° |
| N12 | C13 | C14 | 110.1° | 109.5° |
| N12 | C13 | C21 | 111.4° | 109.5° |
| N12 | C13 | H13 | 107.8° | 109.4° |
| C14 | C13 | C21 | 109.7° | 109.5° |
| C14 | C13 | H13 | 109.5° | 109.5° |
| C13 | C14 | C15 | 113.2° | 109.5° |
| C13 | C14 | H141 | 110.8° | 109.5° |
| C13 | C14 | H142 | 110.8° | 109.5° |
| C21 | C13 | H13 | 108.2° | 109.5° |
| C13 | C21 | C22 | 110.9° | 109.5° |
| C13 | C21 | O23 | 109.3° | 109.5° |
| C13 | C21 | H21 | 108.5° | 109.4° |
| C15 | C14 | H141 | 110.9° | 109.5° |
| C15 | C14 | H142 | 110.9° | 109.5° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C14 | C15 | C17 | 120.7° | 120.0° |
| H141 | C14 | H142 | 99.5° | 109.4° |
| C16 | C15 | C17 | 118.4° | 120.1° |
| C15 | C16 | C18 | 121.0° | 120.1° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C15 | C17 | C19 | 121.1° | 120.1° |
| C15 | C17 | H17 | 119.6° | 119.9° |
| C18 | C16 | H16 | 119.2° | 120.0° |
| C16 | C18 | C20 | 119.5° | 119.9° |
| C16 | C18 | H18 | 120.4° | 120.0° |
| C19 | C17 | H17 | 119.3° | 120.0° |
| C17 | C19 | C20 | 119.5° | 120.0° |
| C17 | C19 | H19 | 120.4° | 120.0° |
| C20 | C18 | H18 | 120.1° | 120.1° |
| C18 | C20 | C19 | 120.5° | 119.9° |
| C18 | C20 | O24 | 119.8° | 120.0° |
| C20 | C19 | H19 | 120.2° | 120.0° |
| C19 | C20 | O24 | 119.6° | 120.1° |
| C20 | O24 | H24 | 119.9° | 106.7° |
| C22 | C21 | O23 | 109.2° | 109.5° |
| C22 | C21 | H21 | 108.6° | 109.5° |
| C21 | C22 | N25 | 107.5° | 109.5° |
| C21 | C22 | H221 | 112.9° | 109.5° |
| C21 | C22 | H222 | 112.9° | 109.5° |
| O23 | C21 | H21 | 110.3° | 109.5° |
| C21 | O23 | H23 | 109.3° | 106.8° |
| N25 | C22 | H221 | 112.9° | 109.4° |
| N25 | C22 | H222 | 113.0° | 109.4° |
| C22 | N25 | C26 | 117.0° | 106.7° |
| C22 | N25 | H25 | 109.5° | 106.6° |
| H221 | C22 | H222 | 97.5° | 109.5° |
| C26 | N25 | H25 | 109.5° | 106.7° |
| N25 | C26 | C27 | 111.3° | 109.5° |
| N25 | C26 | C36 | 118.7° | 109.5° |
| N25 | C26 | H26 | 101.1° | 109.4° |
| C27 | C26 | C36 | 109.2° | 109.6° |
| C27 | C26 | H26 | 112.3° | 109.4° |
| C26 | C27 | C28 | 111.6° | 109.5° |
| C26 | C27 | H271 | 111.4° | 109.5° |
| C26 | C27 | H272 | 111.4° | 109.5° |
| C36 | C26 | H26 | 103.7° | 109.4° |
| C26 | C36 | O37 | 121.8° | 120.6° |
| C26 | C36 | N38 | 114.5° | 118.8° |
| C28 | C27 | H271 | 111.4° | 109.4° |
| C28 | C27 | H272 | 111.4° | 109.5° |
| C27 | C28 | C29 | 120.8° | 120.0° |
| C27 | C28 | C31 | 120.7° | 119.9° |
| H271 | C27 | H272 | 98.9° | 109.4° |
| C29 | C28 | C31 | 118.2° | 120.1° |
| C28 | C29 | C30 | 121.0° | 120.1° |
| C28 | C29 | H29 | 119.7° | 119.9° |
| C28 | C31 | C32 | 121.3° | 120.1° |
| C28 | C31 | H31 | 119.7° | 120.0° |
| C30 | C29 | H29 | 119.2° | 120.0° |
| C29 | C30 | C33 | 119.4° | 119.9° |
| C29 | C30 | H30 | 120.1° | 120.0° |
| C33 | C30 | H30 | 120.5° | 120.1° |
| C30 | C33 | C32 | 120.4° | 119.9° |
| C30 | C33 | O34 | 121.7° | 120.0° |
| C32 | C31 | H31 | 119.0° | 120.0° |
| C31 | C32 | C33 | 119.7° | 120.0° |
| C31 | C32 | H32 | 120.1° | 120.0° |
| C33 | C32 | H32 | 120.1° | 120.1° |
| C32 | C33 | O34 | 118.0° | 120.1° |
| C33 | O34 | C35 | 112.2° | 106.8° |
| O34 | C35 | C48 | 111.9° | 109.4° |
| O34 | C35 | H351 | 111.3° | 109.5° |
| O34 | C35 | H352 | 111.2° | 109.5° |
| C48 | C35 | H351 | 111.3° | 109.4° |
| C48 | C35 | H352 | 111.3° | 109.4° |
| C35 | C48 | C47 | 112.2° | 109.4° |
| C35 | C48 | H481 | 111.2° | 109.5° |
| C35 | C48 | H482 | 111.2° | 109.5° |
| H351 | C35 | H352 | 99.1° | 109.5° |
| O37 | C36 | N38 | 123.6° | 120.6° |
| C36 | N38 | C39 | 124.6° | 116.0° |
| C36 | N38 | H38 | 112.2° | 122.0° |
| C39 | N38 | H38 | 123.3° | 122.1° |
| N38 | C39 | C40 | 105.3° | 109.1° |
| N38 | C39 | C42 | 112.6° | 109.6° |
| N38 | C39 | H39 | 110.6° | 109.5° |
| C40 | C39 | C42 | 110.7° | 109.5° |
| C40 | C39 | H39 | 112.5° | 109.5° |
| C39 | C40 | O41 | 121.0° | 120.4° |
| C39 | C40 | N46 | 115.6° | 119.0° |
| C42 | C39 | H39 | 105.3° | 109.6° |
| C39 | C42 | C43 | 109.8° | 109.4° |
| C39 | C42 | C44 | 110.4° | 109.5° |
| C39 | C42 | H42 | 108.7° | 109.5° |
| O41 | C40 | N46 | 123.3° | 120.5° |
| C40 | N46 | C47 | 121.3° | 115.9° |
| C40 | N46 | H46 | 114.9° | 122.1° |
| C43 | C42 | C44 | 109.6° | 109.5° |
| C43 | C42 | H42 | 109.5° | 109.5° |
| C42 | C43 | C45 | 114.0° | 109.4° |
| C42 | C43 | H431 | 110.6° | 109.5° |
| C42 | C43 | H432 | 110.6° | 109.5° |
| C44 | C42 | H42 | 108.9° | 109.5° |
| C42 | C44 | H441 | 110.3° | 109.5° |
| C42 | C44 | H442 | 111.9° | 109.5° |
| C42 | C44 | H443 | 111.8° | 109.5° |
| C45 | C43 | H431 | 110.5° | 109.5° |
| C45 | C43 | H432 | 110.6° | 109.5° |
| C43 | C45 | H451 | 114.0° | 109.5° |
| C43 | C45 | H452 | 110.6° | 109.5° |
| C43 | C45 | H453 | 110.6° | 109.5° |
| H431 | C43 | H432 | 99.7° | 109.5° |
| H441 | C44 | H442 | 111.9° | 109.4° |
| H441 | C44 | H443 | 111.9° | 109.6° |
| H442 | C44 | H443 | 98.6° | 109.4° |
| H451 | C45 | H452 | 110.5° | 109.5° |
| H451 | C45 | H453 | 110.6° | 109.4° |
| H452 | C45 | H453 | 99.8° | 109.5° |
| C47 | N46 | H46 | 123.8° | 122.0° |
| N46 | C47 | C48 | 112.1° | 108.8° |
| N46 | C47 | H471 | 111.2° | 109.6° |
| N46 | C47 | H472 | 111.2° | 109.6° |
| C48 | C47 | H471 | 111.2° | 109.6° |
| C48 | C47 | H472 | 111.2° | 109.5° |
| C47 | C48 | H481 | 111.2° | 109.5° |
| C47 | C48 | H482 | 111.2° | 109.4° |
| H471 | C47 | H472 | 99.2° | 109.6° |
| H481 | C48 | H482 | 99.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12A | 125.3° | 120.1° |
| C2 | C1 | H11 | H13A | 125.2° | 120.1° |
| C2 | C1 | H12A | H13A | 117.5° | 120.1° |
| C1 | C2 | C3 | H21A | 125.3° | 120.1° |
| C1 | C2 | C3 | H22 | 125.2° | 119.9° |
| C1 | C2 | H21A | H22 | 117.5° | 119.9° |
| C1 | C2 | C3 | O4 | 107.0° | 0.0° |
| C1 | C2 | C3 | N5 | 72.4° | 180.0° |
| H11 | C1 | H12A | H13A | 117.4° | 119.9° |
| H11 | C1 | C2 | C3 | 180.0° | 60.0° |
| H11 | C1 | C2 | H21A | 54.7° | 60.1° |
| H11 | C1 | C2 | H22 | 54.8° | 180.0° |
| H12A | C1 | C2 | C3 | 54.7° | 180.0° |
| H12A | C1 | C2 | H21A | 70.5° | 60.0° |
| H12A | C1 | C2 | H22 | 180.0° | 59.9° |
| H13A | C1 | C2 | C3 | 54.8° | 60.0° |
| H13A | C1 | C2 | H21A | 179.9° | 180.0° |
| H13A | C1 | C2 | H22 | 70.4° | 60.0° |
| C3 | C2 | H21A | H22 | 117.5° | 120.1° |
| C2 | C3 | O4 | N5 | 179.4° | 180.0° |
| C2 | C3 | N5 | C6 | 178.3° | 180.0° |
| C2 | C3 | N5 | H5 | 1.7° | 0.1° |
| H21A | C2 | C3 | O4 | 18.3° | 120.0° |
| H21A | C2 | C3 | N5 | 162.3° | 60.0° |
| H22 | C2 | C3 | O4 | 127.8° | 119.9° |
| H22 | C2 | C3 | N5 | 52.8° | 60.0° |
| O4 | C3 | N5 | C6 | 2.2° | 0.1° |
| O4 | C3 | N5 | H5 | 177.8° | 180.0° |
| C3 | N5 | C6 | H5 | 180.0° | 179.9° |
| C3 | N5 | C6 | C7 | 94.5° | 150.0° |
| C3 | N5 | C6 | C9 | 140.4° | 90.0° |
| C3 | N5 | C6 | H6 | 21.1° | 29.9° |
| N5 | C6 | C7 | C9 | 125.4° | 120.0° |
| N5 | C6 | C7 | H6 | 115.3° | 120.1° |
| N5 | C6 | C9 | H6 | 115.8° | 120.0° |
| N5 | C6 | C7 | O8 | 87.1° | 26.7° |
| N5 | C6 | C7 | N12 | 95.0° | 153.3° |
| N5 | C6 | C9 | C10 | 177.6° | 59.8° |
| N5 | C6 | C9 | C11 | 55.5° | 179.8° |
| N5 | C6 | C9 | H9 | 63.7° | 60.2° |
| H5 | N5 | C6 | C7 | 85.5° | 29.9° |
| H5 | N5 | C6 | C9 | 39.6° | 90.1° |
| H5 | N5 | C6 | H6 | 158.9° | 150.0° |
| C7 | C6 | C9 | H6 | 116.1° | 119.9° |
| C6 | C7 | O8 | N12 | 177.7° | 180.0° |
| C7 | C6 | C9 | C10 | 54.3° | 60.3° |
| C7 | C6 | C9 | C11 | 176.5° | 59.8° |
| C7 | C6 | C9 | H9 | 64.3° | 179.8° |
| C6 | C7 | N12 | C13 | 179.8° | 174.9° |
| C6 | C7 | N12 | H12 | 0.2° | 5.1° |
| C9 | C6 | C7 | O8 | 38.2° | 93.3° |
| C9 | C6 | C7 | N12 | 139.6° | 86.7° |
| C6 | C9 | C10 | C11 | 121.8° | 120.0° |
| C6 | C9 | C10 | H9 | 119.0° | 120.0° |
| C6 | C9 | C11 | H9 | 119.0° | 120.0° |
| C6 | C9 | C10 | H101 | 180.0° | 180.0° |
| C6 | C9 | C10 | H102 | 54.7° | 60.0° |
| C6 | C9 | C10 | H103 | 54.8° | 60.0° |
| C6 | C9 | C11 | H111 | 180.0° | 58.6° |
| C6 | C9 | C11 | H112 | 54.8° | 61.4° |
| C6 | C9 | C11 | H113 | 54.8° | 178.5° |
| H6 | C6 | C7 | O8 | 157.6° | 146.8° |
| H6 | C6 | C7 | N12 | 20.2° | 33.2° |
| H6 | C6 | C9 | C10 | 61.8° | 179.8° |
| H6 | C6 | C9 | C11 | 60.4° | 60.2° |
| H6 | C6 | C9 | H9 | 179.6° | 59.8° |
| O8 | C7 | N12 | C13 | 2.0° | 5.1° |
| O8 | C7 | N12 | H12 | 178.0° | 174.9° |
| C7 | N12 | C13 | H12 | 180.0° | 180.0° |
| C7 | N12 | C13 | C14 | 130.0° | 89.9° |
| C7 | N12 | C13 | C21 | 108.0° | 150.0° |
| C7 | N12 | C13 | H13 | 10.6° | 30.0° |
| C10 | C9 | C11 | H9 | 118.6° | 119.9° |
| C9 | C10 | H101 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.0° |
| C9 | C10 | H102 | H103 | 117.7° | 119.9° |
| C10 | C9 | C11 | H111 | 57.6° | 61.5° |
| C10 | C9 | C11 | H112 | 67.6° | 178.6° |
| C10 | C9 | C11 | H113 | 177.2° | 58.5° |
| C11 | C9 | C10 | H101 | 58.2° | 60.0° |
| C11 | C9 | C10 | H102 | 176.5° | 180.0° |
| C11 | C9 | C10 | H103 | 67.0° | 60.0° |
| C9 | C11 | H111 | H112 | 125.3° | 120.0° |
| C9 | C11 | H111 | H113 | 125.2° | 120.0° |
| C9 | C11 | H112 | H113 | 118.1° | 120.0° |
| H9 | C9 | C10 | H101 | 61.0° | 60.0° |
| H9 | C9 | C10 | H102 | 64.3° | 60.0° |
| H9 | C9 | C10 | H103 | 173.8° | 180.0° |
| H9 | C9 | C11 | H111 | 61.0° | 178.6° |
| H9 | C9 | C11 | H112 | 173.8° | 58.6° |
| H9 | C9 | C11 | H113 | 64.2° | 61.4° |
| H101 | C10 | H102 | H103 | 117.6° | 120.1° |
| H111 | C11 | H112 | H113 | 118.0° | 120.0° |
| N12 | C13 | C14 | C21 | 122.9° | 120.1° |
| N12 | C13 | C14 | H13 | 118.4° | 119.9° |
| N12 | C13 | C21 | H13 | 118.3° | 120.0° |
| N12 | C13 | C14 | C15 | 50.5° | 59.9° |
| N12 | C13 | C14 | H141 | 74.7° | 60.1° |
| N12 | C13 | C14 | H142 | 175.8° | 180.0° |
| N12 | C13 | C21 | C22 | 58.8° | 180.0° |
| N12 | C13 | C21 | O23 | 179.2° | 60.0° |
| N12 | C13 | C21 | H21 | 60.4° | 60.0° |
| H12 | N12 | C13 | C14 | 50.0° | 90.1° |
| H12 | N12 | C13 | C21 | 72.0° | 29.9° |
| H12 | N12 | C13 | H13 | 169.5° | 150.0° |
| C14 | C13 | C21 | H13 | 119.5° | 120.0° |
| C13 | C14 | C15 | H141 | 125.2° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 116.7° | 120.0° |
| C13 | C14 | C15 | C16 | 64.0° | 90.0° |
| C13 | C14 | C15 | C17 | 114.4° | 90.3° |
| C14 | C13 | C21 | C22 | 179.0° | 60.0° |
| C14 | C13 | C21 | O23 | 58.6° | 60.1° |
| C14 | C13 | C21 | H21 | 61.7° | 180.0° |
| C21 | C13 | C14 | C15 | 173.4° | 180.0° |
| C21 | C13 | C14 | H141 | 48.2° | 60.0° |
| C21 | C13 | C14 | H142 | 61.3° | 60.0° |
| C13 | C21 | C22 | O23 | 120.5° | 120.0° |
| C13 | C21 | C22 | H21 | 119.2° | 119.9° |
| C13 | C21 | O23 | H21 | 119.2° | 119.9° |
| C13 | C21 | C22 | N25 | 179.2° | 180.0° |
| C13 | C21 | C22 | H221 | 55.6° | 60.0° |
| C13 | C21 | C22 | H222 | 53.9° | 60.0° |
| C13 | C21 | O23 | H23 | 180.0° | 60.1° |
| H13 | C13 | C14 | C15 | 67.9° | 60.0° |
| H13 | C13 | C14 | H141 | 166.9° | NaN° |
| H13 | C13 | C14 | H142 | 57.4° | 60.1° |
| H13 | C13 | C21 | C22 | 59.5° | 60.0° |
| H13 | C13 | C21 | O23 | 60.9° | 179.9° |
| H13 | C13 | C21 | H21 | 178.8° | 60.0° |
| C15 | C14 | H141 | H142 | 116.7° | 120.0° |
| C14 | C15 | C16 | C17 | 178.5° | 179.6° |
| C14 | C15 | C16 | C18 | 178.3° | 179.9° |
| C14 | C15 | C16 | H16 | 1.6° | 0.1° |
| C14 | C15 | C17 | C19 | 178.4° | 179.7° |
| C14 | C15 | C17 | H17 | 1.6° | 0.2° |
| H141 | C14 | C15 | C16 | 170.7° | 30.0° |
| H141 | C14 | C15 | C17 | 10.8° | 149.7° |
| H142 | C14 | C15 | C16 | 61.2° | 149.9° |
| H142 | C14 | C15 | C17 | 120.3° | 29.7° |
| C15 | C16 | C18 | H16 | 180.0° | 179.8° |
| C16 | C15 | C17 | C19 | 0.1° | 0.7° |
| C16 | C15 | C17 | H17 | 179.9° | 179.9° |
| C15 | C16 | C18 | C20 | 0.0° | 0.2° |
| C15 | C16 | C18 | H18 | 179.9° | 180.0° |
| C17 | C15 | C16 | C18 | 0.2° | 0.4° |
| C17 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C17 | C19 | H17 | 180.0° | 179.5° |
| C15 | C17 | C19 | C20 | 0.1° | 0.6° |
| C15 | C17 | C19 | H19 | 179.9° | 179.7° |
| C16 | C18 | C20 | H18 | 179.9° | 179.9° |
| C16 | C18 | C20 | C19 | 0.2° | 0.1° |
| C16 | C18 | C20 | O24 | 179.0° | 180.0° |
| H16 | C16 | C18 | C20 | 180.0° | 180.0° |
| H16 | C16 | C18 | H18 | 0.0° | 0.1° |
| C17 | C19 | C20 | C18 | 0.2° | 0.4° |
| C17 | C19 | C20 | H19 | 180.0° | 179.7° |
| C17 | C19 | C20 | O24 | 179.0° | 179.7° |
| H17 | C17 | C19 | C20 | 179.9° | 179.9° |
| H17 | C17 | C19 | H19 | 0.1° | 0.2° |
| C18 | C20 | C19 | O24 | 179.2° | 179.9° |
| C18 | C20 | C19 | H19 | 179.8° | 179.9° |
| C18 | C20 | O24 | H24 | 180.0° | 90.1° |
| H18 | C18 | C20 | C19 | 179.9° | 180.0° |
| H18 | C18 | C20 | O24 | 0.9° | 0.1° |
| C19 | C20 | O24 | H24 | 0.8° | 90.1° |
| H19 | C19 | C20 | O24 | 1.0° | 0.0° |
| C22 | C21 | O23 | H21 | 119.3° | 120.0° |
| C21 | C22 | N25 | H221 | 125.2° | 120.0° |
| C21 | C22 | N25 | H222 | 125.3° | 120.0° |
| C21 | C22 | H221 | H222 | 118.9° | 120.1° |
| C22 | C21 | O23 | H23 | 58.5° | 60.0° |
| C21 | C22 | N25 | C26 | 133.1° | 180.0° |
| C21 | C22 | N25 | H25 | 101.7° | 66.3° |
| O23 | C21 | C22 | N25 | 58.7° | 60.0° |
| O23 | C21 | C22 | H221 | 176.1° | 60.0° |
| O23 | C21 | C22 | H222 | 66.6° | 179.9° |
| H21 | C21 | C22 | N25 | 61.7° | 60.1° |
| H21 | C21 | C22 | H221 | 63.6° | 180.0° |
| H21 | C21 | C22 | H222 | 173.0° | 59.9° |
| H21 | C21 | O23 | H23 | 60.8° | 180.0° |
| N25 | C22 | H221 | H222 | 118.9° | 119.9° |
| C22 | N25 | C26 | H25 | 125.3° | 113.7° |
| C22 | N25 | C26 | C27 | 70.1° | 78.2° |
| C22 | N25 | C26 | C36 | 57.9° | 161.6° |
| C22 | N25 | C26 | H26 | 170.5° | 41.7° |
| H221 | C22 | N25 | C26 | 101.7° | 60.0° |
| H221 | C22 | N25 | H25 | 23.6° | 173.7° |
| H222 | C22 | N25 | C26 | 7.8° | 60.0° |
| H222 | C22 | N25 | H25 | 133.1° | 53.7° |
| N25 | C26 | C27 | C36 | 133.0° | 120.1° |
| N25 | C26 | C27 | H26 | 112.5° | 119.9° |
| N25 | C26 | C36 | H26 | 111.1° | 119.9° |
| N25 | C26 | C27 | C28 | 172.9° | 77.9° |
| N25 | C26 | C27 | H271 | 61.8° | 162.2° |
| N25 | C26 | C27 | H272 | 47.7° | 42.2° |
| N25 | C26 | C36 | O37 | 59.8° | 173.5° |
| N25 | C26 | C36 | N38 | 122.3° | 6.4° |
| H25 | N25 | C26 | C27 | 55.2° | 168.1° |
| H25 | N25 | C26 | C36 | 176.8° | 48.0° |
| H25 | N25 | C26 | H26 | 64.3° | 72.0° |
| C27 | C26 | C36 | H26 | 119.9° | 120.0° |
| C26 | C27 | C28 | H271 | 125.3° | 120.0° |
| C26 | C27 | C28 | H272 | 125.3° | 120.0° |
| C26 | C27 | H271 | H272 | 117.3° | 120.0° |
| C26 | C27 | C28 | C29 | 72.6° | 95.8° |
| C26 | C27 | C28 | C31 | 101.1° | 84.1° |
| C27 | C26 | C36 | O37 | 69.2° | 53.4° |
| C27 | C26 | C36 | N38 | 108.7° | 126.5° |
| C36 | C26 | C27 | C28 | 40.0° | 42.2° |
| C36 | C26 | C27 | H271 | 165.3° | 77.8° |
| C36 | C26 | C27 | H272 | 85.3° | 162.2° |
| C26 | C36 | O37 | N38 | 177.8° | 179.9° |
| C26 | C36 | N38 | C39 | 177.5° | 179.1° |
| C26 | C36 | N38 | H38 | 2.5° | 0.8° |
| H26 | C26 | C27 | C28 | 74.5° | 162.2° |
| H26 | C26 | C27 | H271 | 50.8° | 42.2° |
| H26 | C26 | C27 | H272 | 160.2° | 77.8° |
| H26 | C26 | C36 | O37 | 170.8° | 66.6° |
| H26 | C26 | C36 | N38 | 11.2° | 113.5° |
| C28 | C27 | H271 | H272 | 117.3° | 120.0° |
| C27 | C28 | C29 | C31 | 173.9° | 179.9° |
| C27 | C28 | C29 | C30 | 172.9° | 180.0° |
| C27 | C28 | C29 | H29 | 7.1° | 0.1° |
| C27 | C28 | C31 | C32 | 173.0° | 179.9° |
| C27 | C28 | C31 | H31 | 7.1° | 0.1° |
| H271 | C27 | C28 | C29 | 52.7° | 24.2° |
| H271 | C27 | C28 | C31 | 133.5° | 155.8° |
| H272 | C27 | C28 | C29 | 162.1° | 144.2° |
| H272 | C27 | C28 | C31 | 24.1° | 35.9° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C33 | 0.2° | 0.1° |
| C28 | C29 | C30 | H30 | 179.8° | 180.0° |
| C29 | C28 | C31 | C32 | 0.9° | 0.2° |
| C29 | C28 | C31 | H31 | 179.0° | 180.0° |
| C31 | C28 | C29 | C30 | 1.0° | 0.0° |
| C31 | C28 | C29 | H29 | 179.0° | 179.9° |
| C28 | C31 | C32 | H31 | 179.9° | 179.8° |
| C28 | C31 | C32 | C33 | 0.1° | 0.1° |
| C28 | C31 | C32 | H32 | 179.9° | 180.0° |
| C29 | C30 | C33 | H30 | 180.0° | 179.9° |
| C29 | C30 | C33 | C32 | 0.6° | 0.1° |
| C29 | C30 | C33 | O34 | 178.1° | 180.0° |
| H29 | C29 | C30 | C33 | 179.7° | 180.0° |
| H29 | C29 | C30 | H30 | 0.3° | 0.1° |
| C30 | C33 | C32 | C31 | 0.6° | 0.0° |
| C30 | C33 | C32 | O34 | 178.7° | 179.9° |
| C30 | C33 | C32 | H32 | 179.3° | 179.9° |
| C30 | C33 | O34 | C35 | 30.1° | 67.7° |
| H30 | C30 | C33 | C32 | 179.4° | 180.0° |
| H30 | C30 | C33 | O34 | 2.0° | 0.1° |
| C31 | C32 | C33 | H32 | 179.9° | 179.9° |
| C31 | C32 | C33 | O34 | 178.1° | 179.9° |
| H31 | C31 | C32 | C33 | 179.8° | 180.0° |
| H31 | C31 | C32 | H32 | 0.1° | 0.1° |
| C32 | C33 | O34 | C35 | 148.6° | 112.1° |
| H32 | C32 | C33 | O34 | 2.0° | 0.0° |
| C33 | O34 | C35 | C48 | 105.9° | 60.7° |
| C33 | O34 | C35 | H351 | 19.4° | 59.3° |
| C33 | O34 | C35 | H352 | 128.8° | 179.4° |
| O34 | C35 | C48 | H351 | 125.3° | 120.0° |
| O34 | C35 | C48 | H352 | 125.2° | 120.0° |
| O34 | C35 | H351 | H352 | 117.1° | 120.1° |
| O34 | C35 | C48 | C47 | 110.5° | 154.1° |
| O34 | C35 | C48 | H481 | 124.2° | 85.9° |
| O34 | C35 | C48 | H482 | 14.8° | 34.1° |
| C48 | C35 | H351 | H352 | 117.3° | 119.9° |
| C35 | C48 | C47 | N46 | 82.1° | 127.7° |
| C35 | C48 | C47 | H481 | 125.3° | 120.0° |
| C35 | C48 | C47 | H482 | 125.2° | 120.0° |
| C35 | C48 | C47 | H471 | 152.7° | 7.9° |
| C35 | C48 | C47 | H472 | 43.1° | 112.4° |
| C35 | C48 | H481 | H482 | 117.0° | 120.0° |
| H351 | C35 | C48 | C47 | 14.8° | 34.1° |
| H351 | C35 | C48 | H481 | 110.5° | 154.1° |
| H351 | C35 | C48 | H482 | 140.1° | 85.9° |
| H352 | C35 | C48 | C47 | 124.3° | 85.9° |
| H352 | C35 | C48 | H481 | 1.0° | 34.1° |
| H352 | C35 | C48 | H482 | 110.4° | 154.1° |
| O37 | C36 | N38 | C39 | 0.4° | 0.9° |
| O37 | C36 | N38 | H38 | 179.6° | 179.1° |
| C36 | N38 | C39 | H38 | 180.0° | 180.0° |
| C36 | N38 | C39 | C40 | 144.5° | 86.4° |
| C36 | N38 | C39 | C42 | 94.8° | 33.5° |
| C36 | N38 | C39 | H39 | 22.7° | 153.7° |
| N38 | C39 | C40 | C42 | 121.9° | 119.9° |
| N38 | C39 | C40 | H39 | 120.5° | 119.9° |
| N38 | C39 | C42 | H39 | 120.6° | 120.2° |
| N38 | C39 | C40 | O41 | 59.1° | 92.9° |
| N38 | C39 | C40 | N46 | 117.4° | 87.0° |
| N38 | C39 | C42 | C43 | 64.6° | 52.4° |
| N38 | C39 | C42 | C44 | 174.4° | 172.4° |
| N38 | C39 | C42 | H42 | 55.1° | 67.6° |
| H38 | N38 | C39 | C40 | 35.5° | 93.6° |
| H38 | N38 | C39 | C42 | 85.2° | 146.4° |
| H38 | N38 | C39 | H39 | 157.3° | 26.2° |
| C40 | C39 | C42 | H39 | 121.9° | 120.2° |
| C39 | C40 | O41 | N46 | 176.2° | 179.9° |
| C40 | C39 | C42 | C43 | 177.8° | 172.0° |
| C40 | C39 | C42 | C44 | 56.9° | 68.0° |
| C40 | C39 | C42 | H42 | 62.5° | 52.0° |
| C39 | C40 | N46 | C47 | 179.8° | 178.3° |
| C39 | C40 | N46 | H46 | 0.1° | 1.5° |
| C42 | C39 | C40 | O41 | 62.8° | 27.0° |
| C42 | C39 | C40 | N46 | 120.7° | 153.1° |
| C39 | C42 | C43 | C44 | 121.4° | 120.0° |
| C39 | C42 | C43 | H42 | 119.2° | 120.0° |
| C39 | C42 | C44 | H42 | 119.2° | 120.0° |
| C39 | C42 | C43 | C45 | 175.6° | 180.0° |
| C39 | C42 | C43 | H431 | 59.2° | 60.0° |
| C39 | C42 | C43 | H432 | 50.3° | 60.0° |
| C39 | C42 | C44 | H441 | 180.0° | 59.5° |
| C39 | C42 | C44 | H442 | 54.7° | 179.4° |
| C39 | C42 | C44 | H443 | 54.8° | 60.6° |
| H39 | C39 | C40 | O41 | 179.6° | 147.2° |
| H39 | C39 | C40 | N46 | 3.1° | 32.9° |
| H39 | C39 | C42 | C43 | 55.9° | 67.8° |
| H39 | C39 | C42 | C44 | 65.0° | 52.2° |
| H39 | C39 | C42 | H42 | 175.6° | 172.2° |
| O41 | C40 | N46 | C47 | 3.4° | 1.8° |
| O41 | C40 | N46 | H46 | 176.5° | 178.4° |
| C40 | N46 | C47 | H46 | 180.0° | 179.8° |
| C40 | N46 | C47 | C48 | 148.5° | 92.1° |
| C40 | N46 | C47 | H471 | 86.3° | 27.8° |
| C40 | N46 | C47 | H472 | 23.3° | 148.1° |
| C43 | C42 | C44 | H42 | 119.7° | 120.0° |
| C42 | C43 | C45 | H431 | 125.3° | 120.0° |
| C42 | C43 | C45 | H432 | 125.3° | 120.0° |
| C42 | C43 | H431 | H432 | 116.4° | 120.1° |
| C43 | C42 | C44 | H441 | 59.0° | 60.5° |
| C43 | C42 | C44 | H442 | 175.7° | 59.4° |
| C43 | C42 | C44 | H443 | 66.3° | 179.4° |
| C42 | C43 | C45 | H451 | 180.0° | 180.0° |
| C42 | C43 | C45 | H452 | 54.8° | 60.0° |
| C42 | C43 | C45 | H453 | 54.8° | 60.1° |
| C44 | C42 | C43 | C45 | 63.0° | 60.0° |
| C44 | C42 | C43 | H431 | 62.2° | 180.0° |
| C44 | C42 | C43 | H432 | 171.7° | 60.0° |
| C42 | C44 | H441 | H442 | 125.3° | 119.9° |
| C42 | C44 | H441 | H443 | 125.2° | 120.1° |
| C42 | C44 | H442 | H443 | 117.7° | 120.0° |
| H42 | C42 | C43 | C45 | 56.3° | 60.0° |
| H42 | C42 | C43 | H431 | 178.4° | 60.0° |
| H42 | C42 | C43 | H432 | 69.0° | 180.0° |
| H42 | C42 | C44 | H441 | 60.8° | 179.5° |
| H42 | C42 | C44 | H442 | 64.5° | 60.6° |
| H42 | C42 | C44 | H443 | 174.0° | 59.4° |
| C45 | C43 | H431 | H432 | 116.4° | 120.0° |
| C43 | C45 | H451 | H452 | 125.2° | 120.0° |
| C43 | C45 | H451 | H453 | 125.3° | 119.9° |
| C43 | C45 | H452 | H453 | 116.5° | 120.0° |
| H431 | C43 | C45 | H451 | 54.7° | 60.0° |
| H431 | C43 | C45 | H452 | 179.9° | 60.0° |
| H431 | C43 | C45 | H453 | 70.5° | 180.0° |
| H432 | C43 | C45 | H451 | 54.7° | 60.0° |
| H432 | C43 | C45 | H452 | 70.5° | 180.0° |
| H432 | C43 | C45 | H453 | 179.9° | 59.9° |
| H441 | C44 | H442 | H443 | 117.9° | 120.1° |
| H451 | C45 | H452 | H453 | 116.4° | 120.0° |
| N46 | C47 | C48 | H471 | 125.2° | 119.9° |
| N46 | C47 | C48 | H472 | 125.2° | 119.8° |
| N46 | C47 | H471 | H472 | 117.1° | 120.4° |
| N46 | C47 | C48 | H481 | 152.6° | 112.2° |
| N46 | C47 | C48 | H482 | 43.1° | 7.8° |
| H46 | N46 | C47 | C48 | 31.5° | 88.1° |
| H46 | N46 | C47 | H471 | 93.8° | 152.1° |
| H46 | N46 | C47 | H472 | 156.7° | 31.7° |
| C48 | C47 | H471 | H472 | 117.2° | 120.2° |
| C47 | C48 | H481 | H482 | 117.1° | 120.0° |
| H471 | C47 | C48 | H481 | 27.4° | 127.9° |
| H471 | C47 | C48 | H482 | 82.1° | 112.1° |
| H472 | C47 | C48 | H481 | 82.2° | 7.6° |
| H472 | C47 | C48 | H482 | 168.3° | 127.6° |
