D42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N6 | sing | 1.47Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | N3 | sing | 1.47Å | 1.48Å | |
| C2 | H21A | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| N3 | C4 | sing | 1.47Å | 1.48Å | |
| N3 | N19 | sing | 1.37Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | N6 | sing | 1.47Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| N6 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| N19 | C20 | sing | 1.35Å | 1.34Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | N21 | sing | 1.35Å | 1.33Å | |
| C20 | O47 | doub | 1.22Å | 1.24Å | |
| N21 | C22 | sing | 1.39Å | 1.42Å | |
| N21 | H21 | sing | 0.97Å | 1.02Å | |
| C22 | C23 | doub | 1.39Å | 1.48Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.47Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.47Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.39Å | 1.48Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.39Å | 1.47Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.41Å | 1.47Å | Aromatic |
| C26 | C31 | sing | 1.48Å | 1.45Å | Aromatic |
| C27 | C33 | sing | 1.48Å | 1.46Å | |
| C31 | C32 | sing | 1.47Å | 1.45Å | Aromatic |
| C31 | N34 | doub | 1.31Å | 1.41Å | Aromatic |
| C32 | C33 | sing | 1.47Å | 1.46Å | |
| C32 | C36 | doub | 1.39Å | 1.45Å | Aromatic |
| C33 | O50 | doub | 1.22Å | 1.23Å | |
| N34 | N35 | sing | 1.40Å | 1.52Å | Aromatic |
| N35 | C36 | sing | 1.37Å | 1.41Å | Aromatic |
| N35 | H35 | sing | 0.97Å | 1.02Å | |
| C36 | C37 | sing | 1.47Å | 1.46Å | Aromatic |
| C37 | S38 | sing | 1.79Å | 1.82Å | Aromatic |
| C37 | C41 | doub | 1.38Å | 1.46Å | Aromatic |
| S38 | C39 | sing | 1.74Å | 1.82Å | Aromatic |
| C39 | N40 | doub | 1.32Å | 1.42Å | Aromatic |
| C39 | C46 | sing | 1.51Å | 1.52Å | |
| N40 | C41 | sing | 1.31Å | 1.42Å | Aromatic |
| C41 | C42 | sing | 1.51Å | 1.50Å | |
| C42 | H421 | sing | 1.09Å | 1.11Å | |
| C42 | H422 | sing | 1.09Å | 1.11Å | |
| C42 | H423 | sing | 1.09Å | 1.12Å | |
| C46 | H461 | sing | 1.09Å | 1.11Å | |
| C46 | H462 | sing | 1.09Å | 1.12Å | |
| C46 | H463 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 111.1° | 109.6° |
| C2 | C1 | H11 | 111.6° | 109.4° |
| C2 | C1 | H12 | 111.6° | 109.5° |
| C1 | C2 | N3 | 111.7° | 109.6° |
| C1 | C2 | H21A | 111.4° | 109.4° |
| C1 | C2 | H22 | 111.4° | 109.5° |
| N6 | C1 | H11 | 111.6° | 109.4° |
| N6 | C1 | H12 | 111.6° | 109.5° |
| C1 | N6 | C5 | 115.1° | 106.9° |
| C1 | N6 | C15 | 112.2° | 106.7° |
| H11 | C1 | H12 | 98.7° | 109.4° |
| N3 | C2 | H21A | 111.4° | 109.4° |
| N3 | C2 | H22 | 111.4° | 109.4° |
| C2 | N3 | C4 | 113.1° | 106.9° |
| C2 | N3 | N19 | 114.4° | 106.7° |
| H21A | C2 | H22 | 99.0° | 109.4° |
| C4 | N3 | N19 | 126.7° | 106.7° |
| N3 | C4 | C5 | 111.8° | 109.6° |
| N3 | C4 | H41 | 111.4° | 109.4° |
| N3 | C4 | H42 | 111.3° | 109.5° |
| N3 | N19 | C20 | 124.6° | 120.0° |
| N3 | N19 | H19 | 106.8° | 120.0° |
| C5 | C4 | H41 | 111.4° | 109.4° |
| C5 | C4 | H42 | 111.4° | 109.4° |
| C4 | C5 | N6 | 113.0° | 109.6° |
| C4 | C5 | H51 | 110.9° | 109.4° |
| C4 | C5 | H52 | 110.9° | 109.4° |
| H41 | C4 | H42 | 99.0° | 109.5° |
| N6 | C5 | H51 | 110.9° | 109.5° |
| N6 | C5 | H52 | 110.9° | 109.5° |
| C5 | N6 | C15 | 118.9° | 106.7° |
| H51 | C5 | H52 | 99.5° | 109.4° |
| N6 | C15 | H151 | 112.2° | 109.5° |
| N6 | C15 | H152 | 111.2° | 109.5° |
| N6 | C15 | H153 | 111.2° | 109.5° |
| H151 | C15 | H152 | 111.2° | 109.5° |
| H151 | C15 | H153 | 111.2° | 109.5° |
| H152 | C15 | H153 | 99.1° | 109.5° |
| C20 | N19 | H19 | 106.8° | 120.0° |
| N19 | C20 | N21 | 119.0° | 120.0° |
| N19 | C20 | O47 | 120.4° | 120.0° |
| N21 | C20 | O47 | 120.6° | 120.0° |
| C20 | N21 | C22 | 127.0° | 120.0° |
| C20 | N21 | H21 | 113.0° | 120.0° |
| C22 | N21 | H21 | 120.0° | 120.0° |
| N21 | C22 | C23 | 125.7° | 120.1° |
| N21 | C22 | C27 | 112.1° | 120.1° |
| C23 | C22 | C27 | 122.2° | 119.8° |
| C22 | C23 | C24 | 117.7° | 120.3° |
| C22 | C23 | H23 | 121.4° | 119.9° |
| C22 | C27 | C26 | 118.6° | 119.5° |
| C22 | C27 | C33 | 130.2° | 131.6° |
| C24 | C23 | H23 | 120.9° | 119.9° |
| C23 | C24 | C25 | 120.8° | 120.5° |
| C23 | C24 | H24 | 119.5° | 119.8° |
| C25 | C24 | H24 | 119.6° | 119.7° |
| C24 | C25 | C26 | 120.0° | 120.2° |
| C24 | C25 | H25 | 120.4° | 119.9° |
| C26 | C25 | H25 | 119.6° | 119.9° |
| C25 | C26 | C27 | 120.7° | 119.7° |
| C25 | C26 | C31 | 134.1° | 131.6° |
| C27 | C26 | C31 | 105.0° | 108.7° |
| C26 | C27 | C33 | 111.2° | 108.9° |
| C26 | C31 | C32 | 109.5° | 107.5° |
| C26 | C31 | N34 | 137.1° | 145.2° |
| C27 | C33 | C32 | 105.0° | 107.7° |
| C27 | C33 | O50 | 124.7° | 126.2° |
| C32 | C31 | N34 | 113.3° | 107.3° |
| C31 | C32 | C33 | 109.3° | 107.2° |
| C31 | C32 | C36 | 108.0° | 106.5° |
| C31 | N34 | N35 | 100.4° | 109.7° |
| C33 | C32 | C36 | 142.5° | 146.3° |
| C32 | C33 | O50 | 130.0° | 126.1° |
| C32 | C36 | N35 | 104.3° | 107.2° |
| C32 | C36 | C37 | 134.6° | 126.4° |
| N34 | N35 | C36 | 114.0° | 109.3° |
| N34 | N35 | H35 | 126.1° | 125.3° |
| C36 | N35 | H35 | 119.9° | 125.3° |
| N35 | C36 | C37 | 120.4° | 126.5° |
| C36 | C37 | S38 | 121.9° | 129.8° |
| C36 | C37 | C41 | 128.9° | 129.7° |
| S38 | C37 | C41 | 109.2° | 100.5° |
| C37 | S38 | C39 | 90.7° | 97.5° |
| C37 | C41 | N40 | 115.2° | 117.9° |
| C37 | C41 | C42 | 127.3° | 121.1° |
| S38 | C39 | N40 | 112.1° | 102.4° |
| S38 | C39 | C46 | 124.3° | 128.8° |
| N40 | C39 | C46 | 123.6° | 128.8° |
| C39 | N40 | C41 | 112.7° | 121.7° |
| C39 | C46 | H461 | 124.3° | 109.5° |
| C39 | C46 | H462 | 106.9° | 109.5° |
| C39 | C46 | H463 | 107.0° | 109.5° |
| N40 | C41 | C42 | 117.5° | 121.0° |
| C41 | C42 | H421 | 127.3° | 109.4° |
| C41 | C42 | H422 | 106.0° | 109.4° |
| C41 | C42 | H423 | 106.0° | 109.4° |
| H421 | C42 | H422 | 106.0° | 109.5° |
| H421 | C42 | H423 | 105.9° | 109.5° |
| H422 | C42 | H423 | 103.4° | 109.5° |
| H461 | C46 | H462 | 107.0° | 109.5° |
| H461 | C46 | H463 | 107.0° | 109.5° |
| H462 | C46 | H463 | 102.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | H11 | 125.3° | 120.0° |
| C2 | C1 | N6 | H12 | 125.3° | 120.1° |
| C2 | C1 | H11 | H12 | 117.5° | 120.0° |
| C1 | C2 | N3 | H21A | 125.3° | 120.0° |
| C1 | C2 | N3 | H22 | 125.3° | 120.1° |
| C1 | C2 | H21A | H22 | 117.2° | 120.0° |
| C1 | C2 | N3 | C4 | 56.2° | 61.3° |
| C1 | C2 | N3 | N19 | 148.5° | 175.1° |
| C2 | C1 | N6 | C5 | 49.8° | 61.3° |
| C2 | C1 | N6 | C15 | 170.0° | 175.1° |
| N6 | C1 | H11 | H12 | 117.5° | 119.9° |
| N6 | C1 | C2 | N3 | 53.3° | 63.0° |
| N6 | C1 | C2 | H21A | 178.6° | 177.0° |
| N6 | C1 | C2 | H22 | 71.9° | 57.1° |
| C1 | N6 | C5 | C4 | 47.2° | 61.3° |
| C1 | N6 | C5 | C15 | 137.4° | 113.8° |
| C1 | N6 | C5 | H51 | 78.1° | 58.8° |
| C1 | N6 | C5 | H52 | 172.4° | 178.7° |
| C1 | N6 | C15 | H151 | 180.0° | 54.0° |
| C1 | N6 | C15 | H152 | 54.8° | 66.0° |
| C1 | N6 | C15 | H153 | 54.7° | 174.0° |
| H11 | C1 | C2 | N3 | 178.6° | 177.0° |
| H11 | C1 | C2 | H21A | 56.1° | 57.0° |
| H11 | C1 | C2 | H22 | 53.3° | 62.9° |
| H11 | C1 | N6 | C5 | 175.1° | 178.7° |
| H11 | C1 | N6 | C15 | 44.7° | 64.9° |
| H12 | C1 | C2 | N3 | 72.0° | 57.1° |
| H12 | C1 | C2 | H21A | 53.3° | 62.9° |
| H12 | C1 | C2 | H22 | 162.8° | 177.1° |
| H12 | C1 | N6 | C5 | 75.5° | 58.8° |
| H12 | C1 | N6 | C15 | 64.7° | 55.0° |
| N3 | C2 | H21A | H22 | 117.3° | 119.9° |
| C2 | N3 | C4 | N19 | 151.6° | 113.8° |
| C2 | N3 | C4 | C5 | 52.6° | 61.3° |
| C2 | N3 | C4 | H41 | 177.9° | 178.8° |
| C2 | N3 | C4 | H42 | 72.6° | 58.8° |
| C2 | N3 | N19 | C20 | 76.5° | 123.9° |
| C2 | N3 | N19 | H19 | 48.7° | 56.2° |
| H21A | C2 | N3 | C4 | 178.4° | 178.7° |
| H21A | C2 | N3 | N19 | 23.2° | 64.9° |
| H22 | C2 | N3 | C4 | 69.0° | 58.8° |
| H22 | C2 | N3 | N19 | 86.3° | 55.0° |
| N3 | C4 | C5 | H41 | 125.3° | 120.0° |
| N3 | C4 | C5 | H42 | 125.2° | 120.1° |
| N3 | C4 | H41 | H42 | 117.2° | 120.0° |
| N3 | C4 | C5 | N6 | 47.3° | 63.0° |
| N3 | C4 | C5 | H51 | 78.0° | 57.1° |
| N3 | C4 | C5 | H52 | 172.5° | 177.0° |
| C4 | N3 | N19 | C20 | 74.9° | 122.1° |
| C4 | N3 | N19 | H19 | 159.9° | 57.7° |
| N19 | N3 | C4 | C5 | 155.7° | 175.1° |
| N19 | N3 | C4 | H41 | 30.4° | 64.9° |
| N19 | N3 | C4 | H42 | 79.0° | 55.1° |
| N3 | N19 | C20 | H19 | 125.2° | 179.9° |
| N3 | N19 | C20 | N21 | 62.6° | 5.0° |
| N3 | N19 | C20 | O47 | 118.0° | 174.9° |
| C5 | C4 | H41 | H42 | 117.3° | 119.9° |
| C4 | C5 | N6 | H51 | 125.3° | 120.1° |
| C4 | C5 | N6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 116.8° | 119.8° |
| C4 | C5 | N6 | C15 | 175.4° | 175.1° |
| H41 | C4 | C5 | N6 | 172.6° | 177.0° |
| H41 | C4 | C5 | H51 | 47.3° | 62.9° |
| H41 | C4 | C5 | H52 | 62.2° | 57.0° |
| H42 | C4 | C5 | N6 | 77.9° | 57.1° |
| H42 | C4 | C5 | H51 | 156.8° | 177.2° |
| H42 | C4 | C5 | H52 | 47.2° | 63.0° |
| N6 | C5 | H51 | H52 | 116.8° | 120.0° |
| C5 | N6 | C15 | H151 | 41.5° | 60.0° |
| C5 | N6 | C15 | H152 | 166.7° | 180.0° |
| C5 | N6 | C15 | H153 | 83.8° | 60.0° |
| H51 | C5 | N6 | C15 | 59.3° | 55.1° |
| H52 | C5 | N6 | C15 | 50.2° | 64.9° |
| N6 | C15 | H151 | H152 | 125.2° | 120.0° |
| N6 | C15 | H151 | H153 | 125.3° | 120.0° |
| N6 | C15 | H152 | H153 | 117.1° | 120.0° |
| H151 | C15 | H152 | H153 | 117.1° | 120.0° |
| N19 | C20 | N21 | O47 | 179.4° | 179.9° |
| N19 | C20 | N21 | C22 | 166.2° | 174.2° |
| N19 | C20 | N21 | H21 | 13.8° | 5.7° |
| H19 | N19 | C20 | N21 | 172.2° | 174.9° |
| H19 | N19 | C20 | O47 | 7.2° | 5.2° |
| C20 | N21 | C22 | H21 | 180.0° | 179.9° |
| C20 | N21 | C22 | C23 | 4.4° | 27.5° |
| C20 | N21 | C22 | C27 | 175.0° | 152.2° |
| O47 | C20 | N21 | C22 | 13.2° | 5.9° |
| O47 | C20 | N21 | H21 | 166.7° | 174.2° |
| N21 | C22 | C23 | C27 | 179.2° | 179.7° |
| N21 | C22 | C23 | C24 | 179.1° | 180.0° |
| N21 | C22 | C23 | H23 | 0.9° | 0.1° |
| N21 | C22 | C27 | C26 | 178.7° | 179.8° |
| N21 | C22 | C27 | C33 | 5.4° | 0.7° |
| H21 | N21 | C22 | C23 | 175.6° | 152.4° |
| H21 | N21 | C22 | C27 | 5.1° | 27.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | C22 | C27 | C26 | 0.7° | 0.5° |
| C23 | C22 | C27 | C33 | 175.3° | 179.6° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C27 | C22 | C23 | H23 | 179.9° | 179.8° |
| C22 | C27 | C26 | C25 | 0.8° | 0.5° |
| C22 | C27 | C26 | C33 | 176.7° | 179.3° |
| C22 | C27 | C26 | C31 | 177.1° | 179.7° |
| C22 | C27 | C33 | C32 | 176.3° | 179.6° |
| C22 | C27 | C33 | O50 | 1.1° | 0.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| H23 | C23 | C24 | C25 | 179.6° | 179.9° |
| H23 | C23 | C24 | H24 | 0.4° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.3° | 0.2° |
| C24 | C25 | C26 | C31 | 175.3° | 180.0° |
| H24 | C24 | C25 | C26 | 179.7° | 180.0° |
| H24 | C24 | C25 | H25 | 0.3° | 0.0° |
| C25 | C26 | C27 | C31 | 176.3° | 179.9° |
| C25 | C26 | C27 | C33 | 175.9° | 179.8° |
| C25 | C26 | C31 | C32 | 175.0° | 179.9° |
| C25 | C26 | C31 | N34 | 0.4° | 0.1° |
| H25 | C25 | C26 | C27 | 179.7° | 179.8° |
| H25 | C25 | C26 | C31 | 4.7° | 0.0° |
| C27 | C26 | C31 | C32 | 0.5° | 0.2° |
| C27 | C26 | C31 | N34 | 175.9° | 179.8° |
| C26 | C27 | C33 | C32 | 0.1° | 0.4° |
| C26 | C27 | C33 | O50 | 175.2° | 179.9° |
| C31 | C26 | C27 | C33 | 0.4° | 0.4° |
| C26 | C31 | C32 | N34 | 176.6° | 180.0° |
| C26 | C31 | C32 | C33 | 0.5° | 0.0° |
| C26 | C31 | C32 | C36 | 176.2° | 180.0° |
| C26 | C31 | N34 | N35 | 175.5° | 179.9° |
| C27 | C33 | C32 | C31 | 0.3° | 0.2° |
| C27 | C33 | C32 | O50 | 174.9° | 179.7° |
| C27 | C33 | C32 | C36 | 174.5° | 179.7° |
| C31 | C32 | C33 | C36 | 174.8° | 179.9° |
| C31 | C32 | C33 | O50 | 175.1° | 180.0° |
| C32 | C31 | N34 | N35 | 0.3° | 0.1° |
| C31 | C32 | C36 | N35 | 1.0° | 0.0° |
| C31 | C32 | C36 | C37 | 169.1° | 180.0° |
| N34 | C31 | C32 | C33 | 177.1° | 180.0° |
| N34 | C31 | C32 | C36 | 0.5° | 0.0° |
| C31 | N34 | N35 | C36 | 0.9° | 0.1° |
| C31 | N34 | N35 | H35 | 179.2° | 180.0° |
| C33 | C32 | C36 | N35 | 175.8° | 179.9° |
| C33 | C32 | C36 | C37 | 5.7° | 0.0° |
| C36 | C32 | C33 | O50 | 0.3° | 0.0° |
| C32 | C36 | N35 | N34 | 1.2° | 0.0° |
| C32 | C36 | N35 | C37 | 171.9° | 180.0° |
| C32 | C36 | N35 | H35 | 178.9° | 180.0° |
| C32 | C36 | C37 | S38 | 21.6° | 39.7° |
| C32 | C36 | C37 | C41 | 161.9° | 140.0° |
| N34 | N35 | C36 | H35 | 179.9° | 179.9° |
| N34 | N35 | C36 | C37 | 170.6° | 180.0° |
| N35 | C36 | C37 | S38 | 147.2° | 140.3° |
| N35 | C36 | C37 | C41 | 29.2° | 40.0° |
| H35 | N35 | C36 | C37 | 9.3° | 0.1° |
| C36 | C37 | S38 | C41 | 177.1° | 179.8° |
| C36 | C37 | S38 | C39 | 177.3° | 180.0° |
| C36 | C37 | C41 | N40 | 177.2° | 179.8° |
| C36 | C37 | C41 | C42 | 1.6° | 0.3° |
| C37 | S38 | C39 | N40 | 0.0° | 0.0° |
| C37 | S38 | C39 | C46 | 179.5° | 180.0° |
| S38 | C37 | C41 | N40 | 0.4° | 0.4° |
| S38 | C37 | C41 | C42 | 178.4° | 179.9° |
| C41 | C37 | S38 | C39 | 0.2° | 0.2° |
| C37 | C41 | N40 | C39 | 0.4° | 0.6° |
| C37 | C41 | N40 | C42 | 178.9° | 179.5° |
| C37 | C41 | C42 | H421 | 180.0° | 90.6° |
| C37 | C41 | C42 | H422 | 54.7° | 29.4° |
| C37 | C41 | C42 | H423 | 54.8° | 149.4° |
| S38 | C39 | N40 | C46 | 179.5° | 180.0° |
| S38 | C39 | N40 | C41 | 0.2° | 0.3° |
| S38 | C39 | C46 | H461 | 180.0° | 90.0° |
| S38 | C39 | C46 | H462 | 54.7° | 150.0° |
| S38 | C39 | C46 | H463 | 54.7° | 30.0° |
| C39 | N40 | C41 | C42 | 178.6° | 180.0° |
| N40 | C39 | C46 | H461 | 0.6° | 90.0° |
| N40 | C39 | C46 | H462 | 124.6° | 30.0° |
| N40 | C39 | C46 | H463 | 125.9° | 150.0° |
| C46 | C39 | N40 | C41 | 179.3° | 179.7° |
| C39 | C46 | H461 | H462 | 125.2° | 120.0° |
| C39 | C46 | H461 | H463 | 125.3° | 120.0° |
| C39 | C46 | H462 | H463 | 112.4° | 120.0° |
| N40 | C41 | C42 | H421 | 1.2° | 90.0° |
| N40 | C41 | C42 | H422 | 126.5° | 150.0° |
| N40 | C41 | C42 | H423 | 124.0° | 30.0° |
| C41 | C42 | H421 | H422 | 125.4° | 120.0° |
| C41 | C42 | H421 | H423 | 125.2° | 119.9° |
| C41 | C42 | H422 | H423 | 111.3° | 119.9° |
| H421 | C42 | H422 | H423 | 111.2° | 120.1° |
| H461 | C46 | H462 | H463 | 112.5° | 120.0° |
