QG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | N6 | sing | 1.34Å | 1.33Å | |
| C1 | C3 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.49Å | |
| C4 | O17 | sing | 1.43Å | 1.40Å | |
| C4 | C3 | sing | 1.55Å | 1.57Å | |
| C5 | N6 | sing | 1.47Å | 1.44Å | |
| N6 | C7 | sing | 1.46Å | 1.48Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C11 | sing | 1.54Å | 1.58Å | |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C16 | doub | 1.38Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | O12 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.46Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | N36 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | sing | 1.51Å | 1.60Å | |
| C21 | C3 | sing | 1.53Å | 1.65Å | |
| C22 | C23 | doub | 1.38Å | 1.46Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.47Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.45Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.45Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.45Å | Aromatic |
| C28 | C29 | sing | 1.48Å | 1.53Å | |
| C28 | C50 | sing | 1.40Å | 1.42Å | Aromatic |
| C28 | C54 | doub | 1.40Å | 1.47Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.47Å | Aromatic |
| C29 | C34 | doub | 1.39Å | 1.48Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.45Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.44Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.45Å | Aromatic |
| C32 | C35 | sing | 1.51Å | 1.41Å | |
| C33 | C34 | sing | 1.38Å | 1.46Å | Aromatic |
| C35 | N36 | sing | 1.47Å | 1.48Å | |
| N36 | N37 | sing | 1.37Å | 1.40Å | |
| N37 | C38 | sing | 1.35Å | 1.35Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | O49 | doub | 1.21Å | 1.24Å | |
| C39 | N40 | sing | 1.47Å | 1.49Å | |
| C39 | C45 | sing | 1.53Å | 1.59Å | |
| N40 | C41 | sing | 1.35Å | 1.40Å | |
| C41 | O42 | sing | 1.35Å | 1.35Å | |
| C41 | O44 | doub | 1.22Å | 1.24Å | |
| O42 | C43 | sing | 1.45Å | 1.43Å | |
| C45 | C46 | sing | 1.53Å | 1.55Å | |
| C45 | C47 | sing | 1.53Å | 1.55Å | |
| C45 | C48 | sing | 1.53Å | 1.56Å | |
| C50 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C51 | N52 | sing | 1.32Å | 1.44Å | Aromatic |
| N52 | C53 | doub | 1.32Å | 1.45Å | Aromatic |
| C53 | C54 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | C20 | sing | 1.53Å | 1.56Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C54 | H54 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| N37 | H37 | sing | 0.97Å | 1.00Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| N40 | H40 | sing | 0.97Å | 1.00Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C53 | H53 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N6 | 125.9° | 124.9° |
| O2 | C1 | C3 | 122.1° | 124.9° |
| N6 | C1 | C3 | 112.0° | 110.1° |
| C1 | N6 | C5 | 109.8° | 111.3° |
| C1 | N6 | C7 | 127.4° | 124.4° |
| C1 | C3 | C4 | 99.9° | 104.2° |
| C1 | C3 | C21 | 113.8° | 110.5° |
| C1 | C3 | C20 | 106.6° | 110.5° |
| C5 | C4 | O17 | 103.2° | 110.9° |
| C5 | C4 | C3 | 103.6° | 101.7° |
| C4 | C5 | N6 | 107.9° | 105.5° |
| C5 | C4 | H4 | 110.9° | 111.0° |
| C4 | C5 | H51C | 109.9° | 110.3° |
| C4 | C5 | H52C | 109.9° | 110.3° |
| O17 | C4 | C3 | 116.5° | 111.0° |
| O17 | C4 | H4 | 112.2° | 110.8° |
| C4 | O17 | H17 | 109.5° | 114.0° |
| C4 | C3 | C21 | 115.4° | 110.5° |
| C4 | C3 | C20 | 110.4° | 110.5° |
| C3 | C4 | H4 | 109.8° | 111.1° |
| C5 | N6 | C7 | 122.8° | 124.3° |
| N6 | C5 | H51C | 109.9° | 110.2° |
| N6 | C5 | H52C | 109.9° | 110.2° |
| N6 | C7 | C8 | 117.2° | 110.3° |
| N6 | C7 | C11 | 117.6° | 110.3° |
| N6 | C7 | H7 | 106.9° | 110.2° |
| C8 | C7 | C11 | 102.1° | 105.2° |
| C7 | C8 | C9 | 109.4° | 109.8° |
| C7 | C8 | C16 | 129.5° | 130.4° |
| C8 | C7 | H7 | 106.4° | 110.3° |
| C7 | C11 | C10 | 103.9° | 102.4° |
| C7 | C11 | O12 | 114.7° | 110.8° |
| C11 | C7 | H7 | 105.7° | 110.4° |
| C7 | C11 | H11 | 109.9° | 110.8° |
| C9 | C8 | C16 | 121.1° | 119.8° |
| C8 | C9 | C10 | 110.8° | 109.7° |
| C8 | C9 | C13 | 121.5° | 119.9° |
| C8 | C16 | C15 | 118.3° | 120.2° |
| C8 | C16 | H16 | 120.9° | 119.9° |
| C10 | C9 | C13 | 127.6° | 130.4° |
| C9 | C10 | C11 | 102.8° | 105.2° |
| C9 | C10 | H101 | 111.1° | 110.3° |
| C9 | C10 | H102 | 111.1° | 110.3° |
| C9 | C13 | C14 | 118.4° | 120.2° |
| C9 | C13 | H13 | 120.8° | 119.9° |
| C10 | C11 | O12 | 105.4° | 110.8° |
| C10 | C11 | H11 | 110.4° | 110.8° |
| C11 | C10 | H101 | 111.1° | 110.3° |
| C11 | C10 | H102 | 111.1° | 110.3° |
| O12 | C11 | H11 | 112.1° | 110.9° |
| C11 | O12 | H12 | 109.5° | 114.0° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C13 | H13 | 120.8° | 119.9° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | H14 | 119.8° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.1° |
| C15 | C16 | H16 | 120.9° | 119.9° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C19 | C18 | C20 | 114.0° | 109.5° |
| C18 | C19 | N36 | 116.0° | 109.5° |
| C19 | C18 | H181 | 108.3° | 109.4° |
| C19 | C18 | H182 | 108.3° | 109.4° |
| C18 | C19 | H191 | 107.8° | 109.4° |
| C18 | C19 | H192 | 107.8° | 109.5° |
| C18 | C20 | C3 | 116.4° | 109.5° |
| C20 | C18 | H181 | 108.3° | 109.5° |
| C20 | C18 | H182 | 108.3° | 109.5° |
| C18 | C20 | H201 | 107.7° | 109.5° |
| C18 | C20 | H202 | 107.7° | 109.5° |
| C19 | N36 | C35 | 109.5° | 111.0° |
| C19 | N36 | N37 | 110.6° | 111.0° |
| N36 | C19 | H191 | 107.8° | 109.5° |
| N36 | C19 | H192 | 107.8° | 109.4° |
| C22 | C21 | C3 | 113.2° | 109.5° |
| C21 | C22 | C23 | 134.6° | 120.1° |
| C21 | C22 | C27 | 107.2° | 120.0° |
| C22 | C21 | H211 | 108.5° | 109.5° |
| C22 | C21 | H212 | 108.5° | 109.4° |
| C21 | C3 | C20 | 110.1° | 110.5° |
| C3 | C21 | H211 | 108.5° | 109.5° |
| C3 | C21 | H212 | 108.5° | 109.5° |
| C23 | C22 | C27 | 118.2° | 120.0° |
| C22 | C23 | C24 | 121.5° | 120.0° |
| C22 | C23 | H23 | 119.2° | 119.9° |
| C22 | C27 | C26 | 120.1° | 120.0° |
| C22 | C27 | H27 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.0° |
| C24 | C23 | H23 | 119.3° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C25 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | C27 | 120.6° | 120.0° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | H26 | 119.7° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C27 | C26 | H26 | 119.7° | 120.0° |
| C29 | C28 | C50 | 117.3° | 120.9° |
| C29 | C28 | C54 | 122.9° | 120.9° |
| C28 | C29 | C30 | 121.3° | 120.1° |
| C28 | C29 | C34 | 122.2° | 120.1° |
| C50 | C28 | C54 | 119.9° | 118.2° |
| C28 | C50 | C51 | 120.7° | 119.1° |
| C28 | C50 | H50 | 119.7° | 120.5° |
| C28 | C54 | C53 | 119.3° | 119.0° |
| C28 | C54 | H54 | 120.4° | 120.5° |
| C30 | C29 | C34 | 116.6° | 119.8° |
| C29 | C30 | C31 | 122.0° | 119.9° |
| C29 | C30 | H30 | 119.0° | 120.1° |
| C29 | C34 | C33 | 121.3° | 119.9° |
| C29 | C34 | H34 | 119.3° | 120.1° |
| C30 | C31 | C32 | 120.3° | 120.1° |
| C31 | C30 | H30 | 119.0° | 120.1° |
| C30 | C31 | H31 | 119.9° | 119.9° |
| C31 | C32 | C33 | 119.7° | 120.3° |
| C31 | C32 | C35 | 124.7° | 119.9° |
| C32 | C31 | H31 | 119.8° | 120.0° |
| C33 | C32 | C35 | 115.6° | 119.9° |
| C32 | C33 | C34 | 120.1° | 120.1° |
| C32 | C33 | H33 | 119.9° | 119.9° |
| C32 | C35 | N36 | 116.8° | 109.5° |
| C32 | C35 | H351 | 107.6° | 109.5° |
| C32 | C35 | H352 | 107.6° | 109.5° |
| C33 | C34 | H34 | 119.3° | 120.1° |
| C34 | C33 | H33 | 119.9° | 119.9° |
| C35 | N36 | N37 | 110.3° | 111.0° |
| N36 | C35 | H351 | 107.6° | 109.4° |
| N36 | C35 | H352 | 107.6° | 109.5° |
| N36 | N37 | C38 | 124.4° | 120.0° |
| N36 | N37 | H37 | 117.8° | 120.0° |
| N37 | C38 | C39 | 111.4° | 120.0° |
| N37 | C38 | O49 | 124.0° | 120.0° |
| C38 | N37 | H37 | 117.8° | 120.0° |
| C39 | C38 | O49 | 124.6° | 120.0° |
| C38 | C39 | N40 | 100.8° | 109.5° |
| C38 | C39 | C45 | 120.4° | 109.5° |
| C38 | C39 | H39 | 107.7° | 109.5° |
| N40 | C39 | C45 | 112.1° | 109.4° |
| C39 | N40 | C41 | 123.4° | 120.0° |
| N40 | C39 | H39 | 108.2° | 109.5° |
| C39 | N40 | H40 | 118.3° | 120.0° |
| C39 | C45 | C46 | 113.8° | 109.4° |
| C39 | C45 | C47 | 109.7° | 109.5° |
| C39 | C45 | C48 | 110.2° | 109.5° |
| C45 | C39 | H39 | 107.0° | 109.4° |
| N40 | C41 | O42 | 109.7° | 120.0° |
| N40 | C41 | O44 | 124.3° | 120.0° |
| C41 | N40 | H40 | 118.3° | 120.0° |
| O42 | C41 | O44 | 126.0° | 120.0° |
| C41 | O42 | C43 | 119.9° | 117.0° |
| O42 | C43 | H431 | 109.5° | 109.5° |
| O42 | C43 | H432 | 109.5° | 109.5° |
| O42 | C43 | H433 | 109.5° | 109.5° |
| C46 | C45 | C47 | 109.4° | 109.5° |
| C46 | C45 | C48 | 106.8° | 109.4° |
| C45 | C46 | H461 | 109.5° | 109.4° |
| C45 | C46 | H462 | 109.5° | 109.4° |
| C45 | C46 | H463 | 109.5° | 109.5° |
| C47 | C45 | C48 | 106.7° | 109.5° |
| C45 | C47 | H471 | 109.5° | 109.5° |
| C45 | C47 | H472 | 109.5° | 109.5° |
| C45 | C47 | H473 | 109.5° | 109.5° |
| C45 | C48 | H481 | 109.5° | 109.5° |
| C45 | C48 | H482 | 109.5° | 109.5° |
| C45 | C48 | H483 | 109.4° | 109.5° |
| C50 | C51 | N52 | 121.8° | 120.8° |
| C51 | C50 | H50 | 119.7° | 120.5° |
| C50 | C51 | H51 | 119.1° | 119.6° |
| C51 | N52 | C53 | 118.8° | 122.0° |
| N52 | C51 | H51 | 119.1° | 119.6° |
| N52 | C53 | C54 | 119.6° | 120.9° |
| N52 | C53 | H53 | 120.2° | 119.5° |
| C53 | C54 | H54 | 120.3° | 120.5° |
| C54 | C53 | H53 | 120.2° | 119.6° |
| C3 | C20 | H201 | 107.7° | 109.5° |
| C3 | C20 | H202 | 107.7° | 109.5° |
| H51C | C5 | H52C | 109.5° | 110.3° |
| H101 | C10 | H102 | 109.5° | 110.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.4° |
| H431 | C43 | H432 | 109.4° | 109.4° |
| H431 | C43 | H433 | 109.5° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H461 | C46 | H463 | 109.4° | 109.5° |
| H462 | C46 | H463 | 109.4° | 109.5° |
| H471 | C47 | H472 | 109.5° | 109.4° |
| H471 | C47 | H473 | 109.5° | 109.5° |
| H472 | C47 | H473 | 109.5° | 109.4° |
| H481 | C48 | H482 | 109.4° | 109.4° |
| H481 | C48 | H483 | 109.5° | 109.4° |
| H482 | C48 | H483 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N6 | C3 | 179.0° | 179.8° |
| O2 | C1 | C3 | C4 | 164.8° | 163.7° |
| O2 | C1 | N6 | C5 | 179.9° | 179.6° |
| O2 | C1 | N6 | C7 | 0.7° | 0.4° |
| O2 | C1 | C3 | C21 | 71.7° | 45.0° |
| O2 | C1 | C3 | C20 | 49.9° | 77.6° |
| C1 | N6 | C5 | C4 | 15.9° | 16.9° |
| N6 | C1 | C3 | C4 | 16.1° | 16.5° |
| C1 | N6 | C5 | C7 | 179.3° | 180.0° |
| C1 | N6 | C7 | C8 | 120.9° | 125.3° |
| C1 | N6 | C7 | C11 | 116.8° | 118.9° |
| N6 | C1 | C3 | C21 | 107.4° | 135.2° |
| N6 | C1 | C3 | C20 | 131.0° | 102.2° |
| C1 | N6 | C5 | H51C | 135.7° | 102.2° |
| C1 | N6 | C5 | H52C | 103.9° | 135.9° |
| C1 | N6 | C7 | H7 | 1.8° | 3.2° |
| C1 | C3 | C4 | C5 | 23.9° | 25.0° |
| C1 | C3 | C4 | O17 | 88.7° | 143.0° |
| C1 | C3 | C4 | C21 | 122.4° | 118.7° |
| C1 | C3 | C4 | C20 | 112.0° | 118.7° |
| C3 | C1 | N6 | C5 | 1.0° | 0.2° |
| C3 | C1 | N6 | C7 | 179.7° | 179.8° |
| C1 | C3 | C20 | C18 | 174.9° | 173.0° |
| C1 | C3 | C21 | C22 | 57.0° | 55.2° |
| C1 | C3 | C21 | C20 | 119.6° | 122.6° |
| C1 | C3 | C4 | H4 | 142.4° | 93.2° |
| C1 | C3 | C20 | H201 | 64.1° | 52.9° |
| C1 | C3 | C20 | H202 | 53.9° | 67.0° |
| C1 | C3 | C21 | H211 | 63.6° | 175.2° |
| C1 | C3 | C21 | H212 | 177.6° | 64.8° |
| C5 | C4 | O17 | C3 | 112.8° | 112.3° |
| C5 | C4 | O17 | H4 | 119.4° | 123.8° |
| C5 | C4 | C3 | H4 | 118.5° | 118.2° |
| C4 | C5 | N6 | H51C | 119.8° | 119.0° |
| C4 | C5 | N6 | H52C | 119.8° | 119.0° |
| C4 | C5 | N6 | C7 | 163.4° | 163.1° |
| C5 | C4 | C3 | C21 | 98.5° | 143.6° |
| C5 | C4 | C3 | C20 | 135.9° | 93.7° |
| C4 | C5 | H51C | H52C | 120.8° | 122.1° |
| C5 | C4 | O17 | H17 | 180.0° | 65.9° |
| O17 | C4 | C3 | H4 | 128.9° | 123.7° |
| O17 | C4 | C5 | N6 | 96.6° | 143.5° |
| O17 | C4 | C3 | C21 | 149.0° | 98.3° |
| O17 | C4 | C3 | C20 | 23.3° | 24.3° |
| O17 | C4 | C5 | H51C | 23.1° | 24.6° |
| O17 | C4 | C5 | H52C | 143.6° | 97.5° |
| C3 | C4 | C5 | N6 | 25.3° | 25.4° |
| C4 | C3 | C20 | C18 | 67.3° | 72.3° |
| C4 | C3 | C21 | C22 | 57.6° | 169.9° |
| C4 | C3 | C21 | C20 | 125.8° | 122.6° |
| C3 | C4 | C5 | H51C | 145.1° | 93.5° |
| C3 | C4 | C5 | H52C | 94.4° | 144.4° |
| C3 | C4 | O17 | H17 | 67.2° | 178.2° |
| C4 | C3 | C20 | H201 | 171.7° | 167.7° |
| C4 | C3 | C20 | H202 | 53.7° | 47.8° |
| C4 | C3 | C21 | H211 | 178.2° | 70.0° |
| C4 | C3 | C21 | H212 | 62.9° | 50.0° |
| C5 | N6 | C7 | C8 | 58.3° | 54.7° |
| C5 | N6 | C7 | C11 | 64.0° | 61.0° |
| N6 | C5 | C4 | H4 | 143.1° | 92.8° |
| N6 | C5 | H51C | H52C | 120.7° | 121.9° |
| C5 | N6 | C7 | H7 | 177.4° | 176.8° |
| N6 | C7 | C8 | C11 | 130.0° | 119.0° |
| N6 | C7 | C8 | H7 | 119.4° | 122.0° |
| N6 | C7 | C11 | H7 | 119.2° | 122.0° |
| N6 | C7 | C8 | C9 | 149.8° | 101.8° |
| N6 | C7 | C8 | C16 | 30.2° | 78.2° |
| N6 | C7 | C11 | C10 | 161.1° | 92.6° |
| N6 | C7 | C11 | O12 | 46.7° | 25.6° |
| C7 | N6 | C5 | H51C | 43.6° | 77.9° |
| C7 | N6 | C5 | H52C | 76.8° | 44.1° |
| N6 | C7 | C11 | H11 | 80.7° | 149.2° |
| C8 | C7 | C11 | H7 | 111.1° | 119.0° |
| C7 | C8 | C9 | C16 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | C13 | 179.7° | 180.0° |
| C8 | C7 | C11 | C10 | 31.4° | 26.4° |
| C8 | C7 | C11 | O12 | 83.1° | 144.5° |
| C7 | C8 | C16 | C15 | 179.7° | 180.0° |
| C8 | C7 | C11 | H11 | 149.5° | 91.9° |
| C7 | C8 | C16 | H16 | 0.3° | 0.0° |
| C11 | C7 | C8 | C9 | 19.8° | 17.2° |
| C11 | C7 | C8 | C16 | 160.2° | 162.8° |
| C7 | C11 | C10 | C9 | 31.4° | 26.3° |
| C7 | C11 | C10 | O12 | 120.9° | 118.2° |
| C7 | C11 | C10 | H11 | 117.8° | 118.2° |
| C7 | C11 | O12 | H11 | 126.3° | 123.6° |
| C7 | C11 | C10 | H101 | 87.5° | 145.3° |
| C7 | C11 | C10 | H102 | 150.3° | 92.5° |
| C7 | C11 | O12 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C13 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 20.1° | 17.2° |
| C8 | C9 | C13 | C14 | 0.3° | 0.0° |
| C9 | C8 | C16 | C15 | 0.3° | 0.0° |
| C9 | C8 | C7 | H7 | 90.8° | 136.2° |
| C9 | C8 | C16 | H16 | 179.7° | 180.0° |
| C8 | C9 | C10 | H101 | 98.8° | 136.1° |
| C8 | C9 | C10 | H102 | 139.1° | 101.7° |
| C8 | C9 | C13 | H13 | 179.7° | 180.0° |
| C16 | C8 | C9 | C10 | 179.9° | 180.0° |
| C16 | C8 | C9 | C13 | 0.3° | 0.0° |
| C8 | C16 | C15 | C14 | 0.3° | 0.0° |
| C8 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C8 | C7 | H7 | 89.2° | 43.8° |
| C8 | C16 | C15 | H15 | 179.7° | 180.0° |
| C9 | C10 | C11 | H101 | 118.9° | 118.9° |
| C9 | C10 | C11 | H102 | 118.9° | 118.9° |
| C9 | C10 | C11 | O12 | 89.5° | 144.5° |
| C10 | C9 | C13 | C14 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 149.2° | 91.9° |
| C9 | C10 | H101 | H102 | 123.1° | 122.1° |
| C10 | C9 | C13 | H13 | 0.2° | 0.1° |
| C13 | C9 | C10 | C11 | 159.4° | 162.8° |
| C9 | C13 | C14 | H13 | 180.0° | 179.9° |
| C9 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C9 | C10 | H101 | 81.7° | 43.9° |
| C13 | C9 | C10 | H102 | 40.4° | 78.3° |
| C9 | C13 | C14 | H14 | 179.7° | 180.0° |
| C10 | C11 | O12 | H11 | 120.1° | 123.5° |
| C10 | C11 | C7 | H7 | 79.7° | 145.4° |
| C11 | C10 | H101 | H102 | 123.1° | 122.1° |
| C10 | C11 | O12 | H12 | 66.4° | 67.1° |
| O12 | C11 | C7 | H7 | 165.8° | 96.4° |
| O12 | C11 | C10 | H101 | 151.5° | 96.5° |
| O12 | C11 | C10 | H102 | 29.4° | 25.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C13 | H13 | 179.7° | 179.9° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C19 | C18 | C20 | H181 | 120.7° | 120.0° |
| C19 | C18 | C20 | H182 | 120.7° | 120.0° |
| C18 | C19 | N36 | H191 | 120.9° | 120.0° |
| C18 | C19 | N36 | H192 | 121.0° | 120.0° |
| C18 | C19 | N36 | C35 | 166.2° | 173.4° |
| C18 | C19 | N36 | N37 | 72.0° | 62.7° |
| C19 | C18 | C20 | C3 | 178.8° | 176.2° |
| C19 | C18 | H181 | H182 | 118.0° | 119.9° |
| C18 | C19 | H191 | H192 | 117.1° | 120.0° |
| C19 | C18 | C20 | H201 | 60.2° | 63.8° |
| C19 | C18 | C20 | H202 | 57.8° | 56.1° |
| C20 | C18 | C19 | N36 | 61.1° | 179.6° |
| C18 | C20 | C3 | C21 | 61.3° | 50.3° |
| C18 | C20 | C3 | H201 | 121.0° | 120.1° |
| C18 | C20 | C3 | H202 | 121.0° | 120.0° |
| C20 | C18 | H181 | H182 | 117.9° | 120.0° |
| C20 | C18 | C19 | H191 | 178.0° | 59.5° |
| C20 | C18 | C19 | H192 | 59.9° | 60.4° |
| C18 | C20 | H201 | H202 | 116.9° | 119.9° |
| C19 | N36 | C35 | C32 | 178.5° | 175.0° |
| C19 | N36 | C35 | N37 | 122.0° | 123.9° |
| C19 | N36 | N37 | C38 | 116.5° | 116.6° |
| N36 | C19 | C18 | H181 | 178.3° | 59.5° |
| N36 | C19 | C18 | H182 | 59.6° | 60.4° |
| N36 | C19 | H191 | H192 | 117.0° | 120.0° |
| C19 | N36 | C35 | H351 | 60.4° | 55.0° |
| C19 | N36 | C35 | H352 | 57.5° | 65.0° |
| C19 | N36 | N37 | H37 | 63.5° | 63.4° |
| C22 | C21 | C3 | H211 | 120.6° | 120.0° |
| C22 | C21 | C3 | H212 | 120.5° | 120.0° |
| C21 | C22 | C23 | C27 | 179.8° | 179.7° |
| C21 | C22 | C23 | C24 | 179.8° | 179.7° |
| C21 | C22 | C27 | C26 | 179.9° | 180.0° |
| C22 | C21 | C3 | C20 | 176.6° | 67.5° |
| C22 | C21 | H211 | H212 | 118.3° | 119.9° |
| C21 | C22 | C23 | H23 | 0.2° | 0.0° |
| C21 | C22 | C27 | H27 | 0.1° | 0.0° |
| C3 | C21 | C22 | C23 | 77.5° | 96.8° |
| C3 | C21 | C22 | C27 | 102.7° | 82.9° |
| C21 | C3 | C4 | H4 | 20.0° | 25.5° |
| C21 | C3 | C20 | H201 | 59.7° | 69.7° |
| C21 | C3 | C20 | H202 | 177.7° | 170.4° |
| C3 | C21 | H211 | H212 | 118.3° | 120.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.6° |
| C22 | C23 | C24 | C25 | 0.1° | 0.6° |
| C23 | C22 | C27 | C26 | 0.0° | 0.3° |
| C23 | C22 | C21 | H211 | 162.0° | 143.1° |
| C23 | C22 | C21 | H212 | 43.1° | 23.2° |
| C23 | C22 | C27 | H27 | 179.9° | 179.7° |
| C22 | C23 | C24 | H24 | 180.0° | 179.7° |
| C27 | C22 | C23 | C24 | 0.0° | 0.6° |
| C22 | C27 | C26 | C25 | 0.0° | 0.0° |
| C22 | C27 | C26 | H27 | 180.0° | 180.0° |
| C27 | C22 | C21 | H211 | 17.9° | 37.2° |
| C27 | C22 | C21 | H212 | 136.8° | 157.1° |
| C27 | C22 | C23 | H23 | 180.0° | 179.7° |
| C22 | C27 | C26 | H26 | 180.0° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C23 | C24 | C25 | H25 | 179.9° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H23 | 179.9° | 179.7° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| C26 | C25 | C24 | H24 | 179.9° | 180.0° |
| C27 | C26 | C25 | H25 | 180.0° | 180.0° |
| C29 | C28 | C50 | C54 | 179.8° | 179.7° |
| C28 | C29 | C30 | C34 | 179.8° | 179.7° |
| C28 | C29 | C30 | C31 | 180.0° | 180.0° |
| C28 | C29 | C34 | C33 | 179.9° | 179.7° |
| C29 | C28 | C50 | C51 | 179.9° | 179.7° |
| C29 | C28 | C54 | C53 | 179.9° | 180.0° |
| C29 | C28 | C50 | H50 | 0.1° | 0.1° |
| C29 | C28 | C54 | H54 | 0.1° | 0.1° |
| C28 | C29 | C30 | H30 | 0.0° | 0.0° |
| C28 | C29 | C34 | H34 | 0.1° | 0.0° |
| C50 | C28 | C29 | C30 | 0.1° | 180.0° |
| C50 | C28 | C29 | C34 | 179.9° | 0.2° |
| C28 | C50 | C51 | H50 | 180.0° | 179.8° |
| C28 | C50 | C51 | N52 | 0.1° | 0.5° |
| C50 | C28 | C54 | C53 | 0.3° | 0.3° |
| C50 | C28 | C54 | H54 | 179.7° | 179.8° |
| C28 | C50 | C51 | H51 | 179.9° | 179.8° |
| C54 | C28 | C29 | C30 | 179.9° | 0.3° |
| C54 | C28 | C29 | C34 | 0.3° | 180.0° |
| C54 | C28 | C50 | C51 | 0.3° | 0.5° |
| C28 | C54 | C53 | N52 | 0.3° | 0.1° |
| C28 | C54 | C53 | H54 | 180.0° | 179.9° |
| C54 | C28 | C50 | H50 | 179.7° | 179.6° |
| C28 | C54 | C53 | H53 | 179.7° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.1° | 0.0° |
| C30 | C29 | C34 | C33 | 0.1° | 0.6° |
| C30 | C29 | C34 | H34 | 179.9° | 179.7° |
| C29 | C30 | C31 | H31 | 179.9° | 180.0° |
| C34 | C29 | C30 | C31 | 0.1° | 0.3° |
| C29 | C34 | C33 | C32 | 0.0° | 0.6° |
| C29 | C34 | C33 | H34 | 180.0° | 179.7° |
| C34 | C29 | C30 | H30 | 179.9° | 179.8° |
| C29 | C34 | C33 | H33 | 180.0° | 179.7° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C30 | C31 | C32 | C35 | 179.8° | 180.0° |
| C31 | C32 | C33 | C35 | 179.8° | 180.0° |
| C31 | C32 | C33 | C34 | 0.0° | 0.3° |
| C31 | C32 | C35 | N36 | 124.4° | 90.0° |
| C32 | C31 | C30 | H30 | 179.9° | 180.0° |
| C31 | C32 | C33 | H33 | 180.0° | 180.0° |
| C31 | C32 | C35 | H351 | 114.6° | 150.0° |
| C31 | C32 | C35 | H352 | 3.3° | 30.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.7° |
| C33 | C32 | C35 | N36 | 55.4° | 90.0° |
| C32 | C33 | C34 | H34 | 180.0° | 179.7° |
| C33 | C32 | C31 | H31 | 180.0° | 180.0° |
| C33 | C32 | C35 | H351 | 65.6° | 30.0° |
| C33 | C32 | C35 | H352 | 176.5° | 150.0° |
| C35 | C32 | C33 | C34 | 179.8° | 179.7° |
| C32 | C35 | N36 | H351 | 121.1° | 120.0° |
| C32 | C35 | N36 | H352 | 121.0° | 120.0° |
| C32 | C35 | N36 | N37 | 56.5° | 61.1° |
| C35 | C32 | C31 | H31 | 0.2° | 0.0° |
| C35 | C32 | C33 | H33 | 0.2° | 0.0° |
| C32 | C35 | H351 | H352 | 116.6° | 120.0° |
| C35 | N36 | N37 | C38 | 122.2° | 119.4° |
| C35 | N36 | C19 | H191 | 72.8° | 66.7° |
| C35 | N36 | C19 | H192 | 45.3° | 53.4° |
| N36 | C35 | H351 | H352 | 116.7° | 119.9° |
| C35 | N36 | N37 | H37 | 57.8° | 60.6° |
| N36 | N37 | C38 | H37 | 180.0° | 180.0° |
| N36 | N37 | C38 | C39 | 178.6° | 175.5° |
| N36 | N37 | C38 | O49 | 0.2° | 4.5° |
| N37 | N36 | C19 | H191 | 49.0° | 57.3° |
| N37 | N36 | C19 | H192 | 167.1° | 177.3° |
| N37 | N36 | C35 | H351 | 177.6° | 178.9° |
| N37 | N36 | C35 | H352 | 64.5° | 59.0° |
| N37 | C38 | C39 | O49 | 178.8° | 180.0° |
| N37 | C38 | C39 | N40 | 82.3° | 169.8° |
| N37 | C38 | C39 | C45 | 154.0° | 70.2° |
| N37 | C38 | C39 | H39 | 31.0° | 49.8° |
| C38 | C39 | N40 | C45 | 129.3° | 120.0° |
| C38 | C39 | N40 | H39 | 112.9° | 120.0° |
| C38 | C39 | C45 | H39 | 123.3° | 120.0° |
| C38 | C39 | N40 | C41 | 109.6° | 148.6° |
| C38 | C39 | C45 | C46 | 60.9° | 57.0° |
| C38 | C39 | C45 | C47 | 62.0° | 177.0° |
| C38 | C39 | C45 | C48 | 179.1° | 62.9° |
| C39 | C38 | N37 | H37 | 1.4° | 4.4° |
| C38 | C39 | N40 | H40 | 70.4° | 31.4° |
| O49 | C38 | C39 | N40 | 96.6° | 10.3° |
| O49 | C38 | C39 | C45 | 27.2° | 109.7° |
| O49 | C38 | N37 | H37 | 179.8° | 175.5° |
| O49 | C38 | C39 | H39 | 150.2° | 130.3° |
| N40 | C39 | C45 | H39 | 118.5° | 119.9° |
| C39 | N40 | C41 | H40 | 180.0° | 180.0° |
| C39 | N40 | C41 | O42 | 179.2° | 180.0° |
| C39 | N40 | C41 | O44 | 0.5° | 0.0° |
| N40 | C39 | C45 | C46 | 57.3° | 177.0° |
| N40 | C39 | C45 | C47 | 179.8° | 63.0° |
| N40 | C39 | C45 | C48 | 62.6° | 57.1° |
| C45 | C39 | N40 | C41 | 121.1° | 91.4° |
| C39 | C45 | C46 | C47 | 123.1° | 120.0° |
| C39 | C45 | C46 | C48 | 121.8° | 120.0° |
| C39 | C45 | C47 | C48 | 119.3° | 120.0° |
| C45 | C39 | N40 | H40 | 58.9° | 88.6° |
| C39 | C45 | C46 | H461 | 180.0° | 58.6° |
| C39 | C45 | C46 | H462 | 60.0° | 178.6° |
| C39 | C45 | C46 | H463 | 60.0° | 61.4° |
| C39 | C45 | C47 | H471 | 180.0° | 60.0° |
| C39 | C45 | C47 | H472 | 60.0° | 180.0° |
| C39 | C45 | C47 | H473 | 60.0° | 60.0° |
| C39 | C45 | C48 | H481 | 180.0° | 55.2° |
| C39 | C45 | C48 | H482 | 60.0° | 175.2° |
| C39 | C45 | C48 | H483 | 60.0° | 64.8° |
| N40 | C41 | O42 | O44 | 179.7° | 180.0° |
| N40 | C41 | O42 | C43 | 179.7° | 180.0° |
| C41 | N40 | C39 | H39 | 3.3° | 28.5° |
| O42 | C41 | N40 | H40 | 0.8° | 0.0° |
| C41 | O42 | C43 | H431 | 180.0° | 180.0° |
| C41 | O42 | C43 | H432 | 60.0° | 60.0° |
| C41 | O42 | C43 | H433 | 60.0° | 60.0° |
| O44 | C41 | O42 | C43 | 0.0° | 0.0° |
| O44 | C41 | N40 | H40 | 179.5° | 180.0° |
| O42 | C43 | H431 | H432 | 120.0° | 120.0° |
| O42 | C43 | H431 | H433 | 120.0° | 120.0° |
| O42 | C43 | H432 | H433 | 120.0° | 120.0° |
| C46 | C45 | C47 | C48 | 115.2° | 120.0° |
| C46 | C45 | C39 | H39 | 175.8° | 63.0° |
| C45 | C46 | H461 | H462 | 120.0° | 120.0° |
| C45 | C46 | H461 | H463 | 120.0° | 120.0° |
| C45 | C46 | H462 | H463 | 120.0° | 120.0° |
| C46 | C45 | C47 | H471 | 54.5° | 180.0° |
| C46 | C45 | C47 | H472 | 65.5° | 60.0° |
| C46 | C45 | C47 | H473 | 174.5° | 60.0° |
| C46 | C45 | C48 | H481 | 55.9° | 64.7° |
| C46 | C45 | C48 | H482 | 175.9° | 55.3° |
| C46 | C45 | C48 | H483 | 64.0° | 175.3° |
| C47 | C45 | C39 | H39 | 61.3° | 57.0° |
| C47 | C45 | C46 | H461 | 56.9° | 61.4° |
| C47 | C45 | C46 | H462 | 177.0° | 58.6° |
| C47 | C45 | C46 | H463 | 63.1° | 178.6° |
| C45 | C47 | H471 | H472 | 120.0° | 120.0° |
| C45 | C47 | H471 | H473 | 120.0° | 120.0° |
| C45 | C47 | H472 | H473 | 120.0° | 120.0° |
| C47 | C45 | C48 | H481 | 61.0° | 175.2° |
| C47 | C45 | C48 | H482 | 59.0° | 64.8° |
| C47 | C45 | C48 | H483 | 179.0° | 55.2° |
| C48 | C45 | C39 | H39 | 55.9° | 177.0° |
| C48 | C45 | C46 | H461 | 58.2° | 178.6° |
| C48 | C45 | C46 | H462 | 61.9° | 61.4° |
| C48 | C45 | C46 | H463 | 178.2° | 58.6° |
| C48 | C45 | C47 | H471 | 60.7° | 60.0° |
| C48 | C45 | C47 | H472 | 179.3° | 60.0° |
| C48 | C45 | C47 | H473 | 59.3° | 180.0° |
| C45 | C48 | H481 | H482 | 120.0° | 120.0° |
| C45 | C48 | H481 | H483 | 120.0° | 120.0° |
| C45 | C48 | H482 | H483 | 120.0° | 120.0° |
| C50 | C51 | N52 | H51 | 180.0° | 179.7° |
| C50 | C51 | N52 | C53 | 0.1° | 0.3° |
| C51 | N52 | C53 | C54 | 0.2° | 0.1° |
| N52 | C51 | C50 | H50 | 179.9° | 179.6° |
| C51 | N52 | C53 | H53 | 179.8° | 180.0° |
| N52 | C53 | C54 | H53 | 180.0° | 180.0° |
| N52 | C53 | C54 | H54 | 179.7° | 180.0° |
| C53 | N52 | C51 | H51 | 179.9° | 180.0° |
| C20 | C3 | C4 | H4 | 105.6° | 148.1° |
| C3 | C20 | C18 | H181 | 58.1° | 56.2° |
| C3 | C20 | C18 | H182 | 60.6° | 63.8° |
| C3 | C20 | H201 | H202 | 116.8° | 120.0° |
| C20 | C3 | C21 | H211 | 56.0° | 52.6° |
| C20 | C3 | C21 | H212 | 62.9° | 172.6° |
| H4 | C4 | C5 | H51C | 97.2° | 148.2° |
| H4 | C4 | C5 | H52C | 23.3° | 26.2° |
| H4 | C4 | O17 | H17 | 60.6° | 57.9° |
| H7 | C7 | C11 | H11 | 38.5° | 27.2° |
| H11 | C11 | C10 | H101 | 30.3° | 27.0° |
| H11 | C11 | C10 | H102 | 91.8° | 149.2° |
| H11 | C11 | O12 | H12 | 53.7° | 56.4° |
| H16 | C16 | C15 | H15 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
| H181 | C18 | C19 | H191 | 57.3° | 60.5° |
| H181 | C18 | C19 | H192 | 60.8° | 179.5° |
| H181 | C18 | C20 | H201 | 179.1° | 176.2° |
| H181 | C18 | C20 | H202 | 62.9° | 63.9° |
| H182 | C18 | C19 | H191 | 61.3° | 179.5° |
| H182 | C18 | C19 | H192 | 179.5° | 59.5° |
| H182 | C18 | C20 | H201 | 60.4° | 56.2° |
| H182 | C18 | C20 | H202 | 178.5° | 176.1° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| H27 | C27 | C26 | H26 | 0.0° | 0.1° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
| H50 | C50 | C51 | H51 | 0.1° | 0.1° |
| H54 | C54 | C53 | H53 | 0.3° | 0.1° |
| H30 | C30 | C31 | H31 | 0.1° | 0.1° |
| H34 | C34 | C33 | H33 | 0.0° | 0.0° |
| H39 | C39 | N40 | H40 | 176.7° | 151.4° |
| H431 | C43 | H432 | H433 | 120.0° | 120.0° |
| H461 | C46 | H462 | H463 | 120.0° | 120.1° |
| H471 | C47 | H472 | H473 | 120.0° | 120.0° |
| H481 | C48 | H482 | H483 | 120.0° | 119.9° |
