I84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C15 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.51Å | 1.56Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | N19 | sing | 1.35Å | 1.36Å | |
| C16 | O21 | doub | 1.21Å | 1.23Å | |
| N19 | C20 | sing | 1.40Å | 1.38Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.44Å | Aromatic |
| C23 | C33 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.38Å | 1.45Å | Aromatic |
| C24 | S37 | sing | 1.76Å | 1.82Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C29 | sing | 1.51Å | 1.50Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C29 | H293 | sing | 1.09Å | 1.12Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C33 | H333 | sing | 1.09Å | 1.12Å | |
| S37 | N38 | sing | 1.66Å | 1.72Å | |
| S37 | O45 | doub | 1.42Å | 1.43Å | |
| S37 | O46 | doub | 1.42Å | 1.43Å | |
| N38 | C39 | sing | 1.46Å | 1.44Å | |
| N38 | H38 | sing | 0.97Å | 1.02Å | |
| C39 | C40 | sing | 1.51Å | 1.52Å | |
| C39 | H391 | sing | 1.09Å | 1.11Å | |
| C39 | H392 | sing | 1.09Å | 1.11Å | |
| C40 | O43 | sing | 1.34Å | 1.34Å | |
| C40 | O44 | doub | 1.21Å | 1.19Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | C11 | 120.9° | 120.0° |
| C6 | C1 | H1 | 119.5° | 119.9° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | C11 | 119.2° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C2 | C3 | C15 | 122.1° | 120.0° |
| C2 | C11 | H111 | 120.9° | 109.4° |
| C2 | C11 | H112 | 108.1° | 109.5° |
| C2 | C11 | H113 | 108.1° | 109.5° |
| C4 | C3 | C15 | 119.1° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C3 | C15 | C16 | 114.9° | 109.4° |
| C3 | C15 | H151 | 110.3° | 109.4° |
| C3 | C15 | H152 | 110.3° | 109.5° |
| C5 | C4 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| H111 | C11 | H112 | 108.2° | 109.5° |
| H111 | C11 | H113 | 108.1° | 109.5° |
| H112 | C11 | H113 | 101.8° | 109.5° |
| C16 | C15 | H151 | 110.2° | 109.6° |
| C16 | C15 | H152 | 110.2° | 109.4° |
| C15 | C16 | N19 | 111.9° | 120.0° |
| C15 | C16 | O21 | 122.8° | 120.1° |
| H151 | C15 | H152 | 100.0° | 109.5° |
| N19 | C16 | O21 | 125.2° | 120.0° |
| C16 | N19 | C20 | 123.0° | 119.9° |
| C16 | N19 | H19 | 118.1° | 120.1° |
| C20 | N19 | H19 | 119.0° | 120.0° |
| N19 | C20 | C22 | 120.2° | 120.1° |
| N19 | C20 | C26 | 120.0° | 120.0° |
| C22 | C20 | C26 | 119.8° | 119.9° |
| C20 | C22 | C23 | 120.8° | 120.0° |
| C20 | C22 | H22 | 119.5° | 120.0° |
| C20 | C26 | C25 | 121.0° | 119.9° |
| C20 | C26 | H26 | 119.6° | 120.1° |
| C23 | C22 | H22 | 119.7° | 120.1° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C22 | C23 | C33 | 118.4° | 119.9° |
| C24 | C23 | C33 | 121.5° | 120.0° |
| C23 | C24 | C25 | 118.2° | 120.1° |
| C23 | C24 | S37 | 119.5° | 119.9° |
| C23 | C33 | H331 | 118.4° | 109.4° |
| C23 | C33 | H332 | 109.0° | 109.5° |
| C23 | C33 | H333 | 109.0° | 109.5° |
| C25 | C24 | S37 | 122.3° | 119.9° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C24 | C25 | C29 | 122.7° | 120.0° |
| C24 | S37 | N38 | 106.2° | 107.4° |
| C24 | S37 | O45 | 111.0° | 105.8° |
| C24 | S37 | O46 | 109.7° | 105.8° |
| C26 | C25 | C29 | 117.3° | 120.0° |
| C25 | C26 | H26 | 119.5° | 120.0° |
| C25 | C29 | H291 | 122.7° | 109.5° |
| C25 | C29 | H292 | 107.5° | 109.5° |
| C25 | C29 | H293 | 107.5° | 109.5° |
| H291 | C29 | H292 | 107.6° | 109.5° |
| H291 | C29 | H293 | 107.5° | 109.5° |
| H292 | C29 | H293 | 102.2° | 109.4° |
| H331 | C33 | H332 | 109.0° | 109.5° |
| H331 | C33 | H333 | 109.0° | 109.5° |
| H332 | C33 | H333 | 101.1° | 109.5° |
| N38 | S37 | O45 | 104.6° | 105.8° |
| N38 | S37 | O46 | 103.9° | 105.8° |
| S37 | N38 | C39 | 116.0° | 120.0° |
| S37 | N38 | H38 | 109.8° | 120.0° |
| O45 | S37 | O46 | 120.0° | 125.4° |
| C39 | N38 | H38 | 109.9° | 120.0° |
| N38 | C39 | C40 | 109.8° | 109.5° |
| N38 | C39 | H391 | 112.0° | 109.5° |
| N38 | C39 | H392 | 112.0° | 109.5° |
| C40 | C39 | H391 | 112.1° | 109.6° |
| C40 | C39 | H392 | 112.1° | 109.5° |
| C39 | C40 | O43 | 111.4° | 120.0° |
| C39 | C40 | O44 | 124.8° | 120.0° |
| H391 | C39 | H392 | 98.4° | 109.4° |
| O43 | C40 | O44 | 123.7° | 120.0° |
| C40 | O43 | H43 | 111.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C11 | 179.9° | 179.6° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C1 | C2 | C3 | C15 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C1 | C2 | C11 | H111 | 180.0° | 90.0° |
| C1 | C2 | C11 | H112 | 54.7° | 150.0° |
| C1 | C2 | C11 | H113 | 54.8° | 29.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | C11 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | C11 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.1° |
| C2 | C3 | C4 | C15 | 179.9° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C2 | C11 | H111 | 0.1° | 90.3° |
| C3 | C2 | C11 | H112 | 125.2° | 29.7° |
| C3 | C2 | C11 | H113 | 125.3° | 149.7° |
| C2 | C3 | C15 | C16 | 142.8° | 90.5° |
| C2 | C3 | C15 | H151 | 17.5° | 29.5° |
| C2 | C3 | C15 | H152 | 91.9° | 149.5° |
| C11 | C2 | C3 | C4 | 180.0° | 179.8° |
| C11 | C2 | C3 | C15 | 0.0° | 0.3° |
| C2 | C11 | H111 | H112 | 125.3° | 120.0° |
| C2 | C11 | H111 | H113 | 125.2° | 120.0° |
| C2 | C11 | H112 | H113 | 113.8° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| C4 | C3 | C15 | C16 | 37.3° | 90.0° |
| C4 | C3 | C15 | H151 | 162.6° | 150.0° |
| C4 | C3 | C15 | H152 | 88.0° | 30.0° |
| C15 | C3 | C4 | C5 | 179.9° | 180.0° |
| C15 | C3 | C4 | H4 | 0.1° | 0.2° |
| C3 | C15 | C16 | H151 | 125.3° | 120.0° |
| C3 | C15 | C16 | H152 | 125.3° | 120.0° |
| C3 | C15 | H151 | H152 | 116.1° | 120.0° |
| C3 | C15 | C16 | N19 | 144.0° | 179.9° |
| C3 | C15 | C16 | O21 | 36.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H111 | C11 | H112 | H113 | 113.8° | 120.0° |
| C16 | C15 | H151 | H152 | 116.0° | 120.0° |
| C15 | C16 | N19 | O21 | 179.7° | 179.8° |
| C15 | C16 | N19 | C20 | 170.6° | 175.0° |
| C15 | C16 | N19 | H19 | 9.4° | 5.0° |
| H151 | C15 | C16 | N19 | 90.7° | 60.0° |
| H151 | C15 | C16 | O21 | 89.0° | 119.9° |
| H152 | C15 | C16 | N19 | 18.7° | 60.1° |
| H152 | C15 | C16 | O21 | 161.6° | 120.1° |
| C16 | N19 | C20 | H19 | 180.0° | 179.9° |
| C16 | N19 | C20 | C22 | 100.8° | 34.7° |
| C16 | N19 | C20 | C26 | 79.1° | 145.0° |
| O21 | C16 | N19 | C20 | 9.1° | 5.2° |
| O21 | C16 | N19 | H19 | 170.9° | 174.8° |
| N19 | C20 | C22 | C26 | 179.9° | 179.8° |
| N19 | C20 | C22 | C23 | 179.9° | 180.0° |
| N19 | C20 | C22 | H22 | 0.1° | 0.1° |
| N19 | C20 | C26 | C25 | 179.8° | 179.7° |
| N19 | C20 | C26 | H26 | 0.2° | 0.2° |
| H19 | N19 | C20 | C22 | 79.1° | 145.2° |
| H19 | N19 | C20 | C26 | 101.0° | 35.0° |
| C20 | C22 | C23 | H22 | 180.0° | 179.9° |
| C20 | C22 | C23 | C24 | 0.0° | 0.1° |
| C20 | C22 | C23 | C33 | 180.0° | 180.0° |
| C22 | C20 | C26 | C25 | 0.1° | 0.5° |
| C22 | C20 | C26 | H26 | 179.9° | 180.0° |
| C26 | C20 | C22 | C23 | 0.0° | 0.2° |
| C26 | C20 | C22 | H22 | 180.0° | 179.7° |
| C20 | C26 | C25 | C24 | 0.1° | 0.5° |
| C20 | C26 | C25 | H26 | 179.9° | 179.5° |
| C20 | C26 | C25 | C29 | 180.0° | 179.7° |
| C22 | C23 | C24 | C33 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | S37 | 179.8° | 180.0° |
| C22 | C23 | C33 | H331 | 180.0° | 96.7° |
| C22 | C23 | C33 | H332 | 54.7° | 143.3° |
| C22 | C23 | C33 | H333 | 54.8° | 23.2° |
| H22 | C22 | C23 | C24 | 180.0° | 180.0° |
| H22 | C22 | C23 | C33 | 0.1° | 0.1° |
| C23 | C24 | C25 | S37 | 179.8° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C23 | C24 | C25 | C29 | 179.9° | 180.0° |
| C24 | C23 | C33 | H331 | 0.1° | 83.3° |
| C24 | C23 | C33 | H332 | 125.2° | 36.7° |
| C24 | C23 | C33 | H333 | 125.3° | 156.7° |
| C23 | C24 | S37 | N38 | 64.8° | 94.9° |
| C23 | C24 | S37 | O45 | 178.0° | 17.7° |
| C23 | C24 | S37 | O46 | 46.9° | 152.5° |
| C33 | C23 | C24 | C25 | 179.9° | 180.0° |
| C33 | C23 | C24 | S37 | 0.3° | 0.0° |
| C23 | C33 | H331 | H332 | 125.3° | 120.0° |
| C23 | C33 | H331 | H333 | 125.3° | 120.0° |
| C23 | C33 | H332 | H333 | 114.8° | 120.0° |
| C24 | C25 | C26 | C29 | 179.9° | 179.8° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| C24 | C25 | C29 | H291 | 179.9° | 83.4° |
| C24 | C25 | C29 | H292 | 54.7° | 156.5° |
| C24 | C25 | C29 | H293 | 54.7° | 36.6° |
| C25 | C24 | S37 | N38 | 115.4° | 85.2° |
| C25 | C24 | S37 | O45 | 2.2° | 162.2° |
| C25 | C24 | S37 | O46 | 132.8° | 27.4° |
| S37 | C24 | C25 | C26 | 179.8° | 179.7° |
| S37 | C24 | C25 | C29 | 0.2° | 0.0° |
| C24 | S37 | N38 | O45 | 117.6° | 112.6° |
| C24 | S37 | N38 | O46 | 115.7° | 112.6° |
| C24 | S37 | O45 | O46 | 129.8° | 123.1° |
| C24 | S37 | N38 | C39 | 74.4° | 60.0° |
| C24 | S37 | N38 | H38 | 160.3° | 120.0° |
| C26 | C25 | C29 | H291 | 0.0° | 96.3° |
| C26 | C25 | C29 | H292 | 125.4° | 23.7° |
| C26 | C25 | C29 | H293 | 125.2° | 143.7° |
| C29 | C25 | C26 | H26 | 0.1° | 0.3° |
| C25 | C29 | H291 | H292 | 125.3° | 120.0° |
| C25 | C29 | H291 | H293 | 125.2° | 120.0° |
| C25 | C29 | H292 | H293 | 113.0° | 120.0° |
| H291 | C29 | H292 | H293 | 113.0° | 120.0° |
| H331 | C33 | H332 | H333 | 114.7° | 120.0° |
| N38 | S37 | O45 | O46 | 116.0° | 123.2° |
| S37 | N38 | C39 | H38 | 125.3° | 180.0° |
| S37 | N38 | C39 | C40 | 87.9° | 180.0° |
| S37 | N38 | C39 | H391 | 37.3° | 59.9° |
| S37 | N38 | C39 | H392 | 146.9° | 60.0° |
| O45 | S37 | N38 | C39 | 43.2° | 52.6° |
| O45 | S37 | N38 | H38 | 82.1° | 127.4° |
| O46 | S37 | N38 | C39 | 169.9° | 172.6° |
| O46 | S37 | N38 | H38 | 44.6° | 7.4° |
| N38 | C39 | C40 | H391 | 125.2° | 120.0° |
| N38 | C39 | C40 | H392 | 125.2° | 120.0° |
| N38 | C39 | H391 | H392 | 118.0° | 119.9° |
| N38 | C39 | C40 | O43 | 166.8° | 180.0° |
| N38 | C39 | C40 | O44 | 12.1° | 0.1° |
| H38 | N38 | C39 | C40 | 37.4° | 0.0° |
| H38 | N38 | C39 | H391 | 162.6° | 120.1° |
| H38 | N38 | C39 | H392 | 87.9° | 120.0° |
| C40 | C39 | H391 | H392 | 118.1° | 120.0° |
| C39 | C40 | O43 | O44 | 178.9° | 179.9° |
| C39 | C40 | O43 | H43 | 180.0° | 180.0° |
| H391 | C39 | C40 | O43 | 68.0° | 60.0° |
| H391 | C39 | C40 | O44 | 113.1° | 120.0° |
| H392 | C39 | C40 | O43 | 41.6° | 60.0° |
| H392 | C39 | C40 | O44 | 137.3° | 120.0° |
| O44 | C40 | O43 | H43 | 1.0° | 0.0° |
